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_I 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 0.000 174.672 174.700 -0.047 0.000 1.109 32 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 32 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 33 V N 2.356 122.241 119.914 -0.048 0.000 2.407 33 V HA -0.163 3.957 4.120 0.000 0.000 0.248 33 V C 2.679 178.730 176.094 -0.071 0.000 1.055 33 V CA 2.422 64.684 62.300 -0.064 0.000 1.049 33 V CB -0.746 31.048 31.823 -0.048 0.000 0.662 33 V HN 1.002 nan 8.190 nan 0.000 0.455 34 T N -0.122 114.402 114.554 -0.051 0.000 2.684 34 T HA -0.237 4.113 4.350 0.000 0.000 0.267 34 T C 1.893 176.561 174.700 -0.053 0.000 1.036 34 T CA 1.639 63.712 62.100 -0.045 0.000 1.148 34 T CB -0.232 68.617 68.868 -0.031 0.000 0.863 34 T HN 0.489 nan 8.240 nan 0.000 0.436 35 K N 0.311 120.680 120.400 -0.051 0.000 2.217 35 K HA 0.020 4.340 4.320 0.000 0.000 0.202 35 K C 2.493 179.048 176.600 -0.076 0.000 1.051 35 K CA 0.971 57.229 56.287 -0.049 0.000 0.952 35 K CB -0.148 32.330 32.500 -0.035 0.000 0.736 35 K HN 0.245 nan 8.250 nan 0.000 0.453 36 T N 1.823 116.307 114.554 -0.117 0.000 2.812 36 T HA -0.018 4.332 4.350 0.000 0.000 0.264 36 T C 1.873 176.380 174.700 -0.321 0.000 1.042 36 T CA 0.837 62.807 62.100 -0.217 0.000 1.140 36 T CB -0.055 68.662 68.868 -0.250 0.000 0.870 36 T HN 0.126 nan 8.240 nan 0.000 0.445 37 I N 0.974 121.414 120.570 -0.218 0.000 2.315 37 I HA -0.135 4.035 4.170 0.000 0.000 0.248 37 I C 2.533 178.620 176.117 -0.051 0.000 1.117 37 I CA 1.301 62.515 61.300 -0.145 0.000 1.404 37 I CB -0.366 37.588 38.000 -0.077 0.000 1.071 37 I HN 0.339 nan 8.210 nan 0.000 0.419 38 E N 0.282 120.454 120.200 -0.048 0.000 2.106 38 E HA -0.167 4.183 4.350 0.000 0.000 0.192 38 E C 2.120 178.723 176.600 0.006 0.000 0.984 38 E CA 1.688 58.078 56.400 -0.017 0.000 0.806 38 E CB -0.114 29.573 29.700 -0.021 0.000 0.750 38 E HN 0.446 nan 8.360 nan 0.000 0.458 39 T N 0.243 114.798 114.554 0.001 0.000 2.737 39 T HA -0.140 4.210 4.350 0.000 0.000 0.265 39 T C 1.542 176.326 174.700 0.141 0.000 1.038 39 T CA 1.274 63.404 62.100 0.050 0.000 1.144 39 T CB -0.272 68.623 68.868 0.043 0.000 0.866 39 T HN 0.188 nan 8.240 nan 0.000 0.434 40 H N 1.132 120.195 119.070 -0.013 0.000 2.352 40 H HA -0.024 4.532 4.556 0.000 0.000 0.299 40 H C 2.612 177.928 175.328 -0.020 0.000 1.097 40 H CA 1.481 57.521 56.048 -0.014 0.000 1.311 40 H CB -0.993 28.761 29.762 -0.013 0.000 1.377 40 H HN 0.266 nan 8.280 nan 0.000 0.504 41 T N 0.800 115.419 114.554 0.109 0.000 2.684 41 T HA -0.148 4.202 4.350 0.000 0.000 0.267 41 T C 1.531 176.234 174.700 0.004 0.000 1.036 41 T CA 1.643 63.763 62.100 0.033 0.000 1.148 41 T CB -0.234 68.639 68.868 0.009 0.000 0.863 41 T HN 0.409 nan 8.240 nan 0.000 0.436 42 D N 1.071 121.479 120.400 0.013 0.000 2.117 42 D HA -0.056 4.584 4.640 0.000 0.000 0.198 42 D C 2.150 178.449 176.300 -0.001 0.000 0.982 42 D CA 0.855 54.854 54.000 -0.002 0.000 0.828 42 D CB -0.417 40.388 40.800 0.008 0.000 0.967 42 D HN 0.269 nan 8.370 nan 0.000 0.464 43 N N 0.767 119.477 118.700 0.016 0.000 2.188 43 N HA -0.057 4.683 4.740 0.000 0.000 0.184 43 N C 2.123 177.621 175.510 -0.019 0.000 1.018 43 N CA 0.322 53.373 53.050 0.002 0.000 0.858 43 N CB -0.209 38.279 38.487 0.001 0.000 0.989 43 N HN 0.289 nan 8.380 nan 0.000 0.426 44 I N 1.218 121.771 120.570 -0.029 0.000 2.226 44 I HA -0.221 3.949 4.170 0.000 0.000 0.245 44 I C 2.452 178.545 176.117 -0.039 0.000 1.100 44 I CA 1.019 62.295 61.300 -0.039 0.000 1.374 44 I CB -0.161 37.816 38.000 -0.038 0.000 1.057 44 I HN 0.213 nan 8.210 nan 0.000 0.413 45 E N 0.783 120.950 120.200 -0.056 0.000 2.051 45 E HA -0.260 4.090 4.350 0.000 0.000 0.192 45 E C 2.129 178.704 176.600 -0.043 0.000 0.991 45 E CA 2.207 58.544 56.400 -0.106 0.000 0.799 45 E CB 0.001 29.614 29.700 -0.146 0.000 0.748 45 E HN 0.554 nan 8.360 nan 0.000 0.449 46 T N -0.901 113.650 114.554 -0.004 0.000 2.881 46 T HA -0.086 4.264 4.350 0.000 0.000 0.270 46 T C 1.437 176.169 174.700 0.054 0.000 1.068 46 T CA 1.129 63.255 62.100 0.043 0.000 1.131 46 T CB -0.249 68.639 68.868 0.032 0.000 0.871 46 T HN 0.026 nan 8.240 nan 0.000 0.479 47 N N 0.716 119.433 118.700 0.028 0.000 2.461 47 N HA 0.233 4.973 4.740 0.000 0.000 0.188 47 N C 0.068 175.605 175.510 0.044 0.000 1.134 47 N CA 0.120 53.188 53.050 0.029 0.000 0.878 47 N CB -0.369 38.120 38.487 0.004 0.000 0.972 47 N HN 0.571 nan 8.380 nan 0.000 0.456 48 M N 1.123 120.765 119.600 0.070 0.000 2.292 48 M HA 0.067 4.547 4.480 0.000 0.000 0.342 48 M C -0.549 175.806 176.300 0.092 0.000 1.538 48 M CA 0.571 55.931 55.300 0.099 0.000 1.163 48 M CB 0.373 33.071 32.600 0.162 0.000 1.823 48 M HN -0.177 nan 8.290 nan 0.000 0.462 49 D N 2.563 122.987 120.400 0.040 0.000 2.433 49 D HA 0.583 5.223 4.640 0.000 0.000 0.236 49 D C -0.971 175.305 176.300 -0.039 0.000 1.026 49 D CA -0.288 53.704 54.000 -0.014 0.000 0.884 49 D CB 2.214 43.057 40.800 0.071 0.000 1.384 49 D HN 0.429 nan 8.370 nan 0.000 0.477 50 E N 0.817 120.933 120.200 -0.141 0.000 2.388 50 E HA 0.216 4.566 4.350 0.000 0.000 0.289 50 E C -1.791 174.766 176.600 -0.072 0.000 0.944 50 E CA -0.595 55.762 56.400 -0.071 0.000 0.792 50 E CB 0.830 30.499 29.700 -0.053 0.000 1.239 50 E HN 0.079 nan 8.360 nan 0.000 0.412 51 N N 4.386 123.113 118.700 0.046 0.000 2.589 51 N HA 0.248 4.988 4.740 0.000 0.000 0.232 51 N C -0.978 174.593 175.510 0.103 0.000 1.015 51 N CA -0.519 52.600 53.050 0.114 0.000 0.931 51 N CB 0.660 39.240 38.487 0.155 0.000 1.150 51 N HN 0.382 nan 8.380 nan 0.000 0.512 52 L N 1.866 123.110 121.223 0.034 0.000 2.410 52 L HA 0.186 4.526 4.340 0.000 0.000 0.273 52 L C 0.986 177.792 176.870 -0.107 0.000 1.144 52 L CA 0.260 55.088 54.840 -0.020 0.000 0.863 52 L CB 0.184 42.233 42.059 -0.016 0.000 1.140 52 L HN 0.256 nan 8.230 nan 0.000 0.463 53 R N 5.405 125.760 120.500 -0.240 0.000 2.207 53 R HA 0.506 4.846 4.340 0.000 0.000 0.334 53 R C -1.115 174.926 176.300 -0.433 0.000 1.013 53 R CA -0.372 55.420 56.100 -0.513 0.000 0.858 53 R CB 0.351 30.354 30.300 -0.496 0.000 1.094 53 R HN 0.614 nan 8.270 nan 0.000 0.457 54 I N 7.718 128.053 120.570 -0.391 0.000 2.390 54 I HA 0.317 4.487 4.170 0.000 0.000 0.283 54 I C -2.009 173.976 176.117 -0.219 0.000 1.016 54 I CA -2.512 58.638 61.300 -0.251 0.000 1.151 54 I CB 1.981 39.864 38.000 -0.195 0.000 1.293 54 I HN 0.436 nan 8.210 nan 0.000 0.458 55 P HA 0.151 nan 4.420 nan 0.000 0.271 55 P C -0.666 176.609 177.300 -0.041 0.000 1.216 55 P CA 0.077 63.113 63.100 -0.107 0.000 0.771 55 P CB 1.741 33.389 31.700 -0.087 0.000 0.864 56 V N 3.071 122.990 119.914 0.008 0.000 3.078 56 V HA 0.491 4.611 4.120 0.000 0.000 0.311 56 V C 0.017 176.223 176.094 0.187 0.000 1.138 56 V CA -0.478 61.873 62.300 0.086 0.000 1.007 56 V CB 2.593 34.437 31.823 0.035 0.000 1.045 56 V HN 0.484 nan 8.190 nan 0.000 0.432 57 T N 2.383 117.078 114.554 0.235 0.000 2.809 57 T HA 0.587 4.937 4.350 0.000 0.000 0.284 57 T C -0.087 174.783 174.700 0.283 0.000 0.992 57 T CA -0.189 62.048 62.100 0.229 0.000 0.957 57 T CB 1.416 70.361 68.868 0.129 0.000 0.942 57 T HN 0.975 nan 8.240 nan 0.000 0.439 58 A N 3.235 126.193 122.820 0.230 0.000 2.457 58 A HA 0.296 4.616 4.320 0.000 0.000 0.298 58 A C 0.468 177.982 177.584 -0.117 0.000 1.288 58 A CA -0.335 51.565 52.037 -0.229 0.000 0.956 58 A CB -0.250 18.224 19.000 -0.876 0.000 1.135 58 A HN 0.850 nan 8.150 nan 0.000 0.535 59 E N 3.436 123.707 120.200 0.119 0.000 2.104 59 E HA 0.278 4.628 4.350 0.000 0.000 0.278 59 E C -0.435 176.333 176.600 0.281 0.000 1.127 59 E CA -0.438 56.069 56.400 0.178 0.000 0.897 59 E CB 0.417 30.232 29.700 0.191 0.000 1.043 59 E HN 0.469 nan 8.360 nan 0.000 0.410 60 V N 4.808 124.843 119.914 0.202 0.000 2.625 60 V HA -0.022 4.098 4.120 0.000 0.000 0.305 60 V C 1.496 177.693 176.094 0.171 0.000 1.055 60 V CA 1.795 64.229 62.300 0.223 0.000 1.209 60 V CB 0.376 32.273 31.823 0.124 0.000 0.877 60 V HN 1.094 nan 8.190 nan 0.000 0.489 61 G N 3.995 112.880 108.800 0.143 0.000 2.159 61 G HA2 -0.280 3.680 3.960 0.000 0.000 0.256 61 G HA3 -0.280 3.680 3.960 0.000 0.000 0.256 61 G C 0.814 175.738 174.900 0.041 0.000 0.977 61 G CA 0.926 46.060 45.100 0.055 0.000 0.652 61 G HN 1.325 nan 8.290 nan 0.000 0.531 62 S N -1.509 114.239 115.700 0.080 0.000 2.554 62 S HA 0.457 4.927 4.470 0.000 0.000 0.227 62 S C 2.172 176.729 174.600 -0.072 0.000 1.050 62 S CA 1.420 59.677 58.200 0.096 0.000 0.927 62 S CB 0.564 63.905 63.200 0.235 0.000 0.859 62 S HN 2.265 nan 8.310 nan 0.000 0.494 63 G N 0.377 109.014 108.800 -0.272 0.000 2.148 63 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 63 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 63 G C -0.191 174.373 174.900 -0.561 0.000 0.981 63 G CA 0.627 45.336 45.100 -0.652 0.000 0.670 63 G HN 0.620 nan 8.290 nan 0.000 0.528 64 Y N -1.451 118.911 120.300 0.104 0.000 2.512 64 Y HA 0.652 5.202 4.550 0.000 0.000 0.348 64 Y C 0.213 176.231 175.900 0.197 0.000 0.990 64 Y CA -1.299 56.886 58.100 0.140 0.000 1.033 64 Y CB 1.483 40.020 38.460 0.128 0.000 1.259 64 Y HN 0.027 nan 8.280 nan 0.000 0.461 65 F N 3.609 123.830 119.950 0.452 0.000 2.411 65 F HA 0.353 4.880 4.527 0.000 0.000 0.355 65 F C 0.075 176.012 175.800 0.228 0.000 1.117 65 F CA -0.776 57.385 58.000 0.269 0.000 1.139 65 F CB 0.705 39.836 39.000 0.218 0.000 1.120 65 F HN 0.154 nan 8.300 nan 0.000 0.493 66 K N 6.169 126.782 120.400 0.356 0.000 2.156 66 K HA 0.498 4.818 4.320 0.000 0.000 0.271 66 K C -0.370 176.330 176.600 0.167 0.000 0.995 66 K CA -0.453 55.966 56.287 0.219 0.000 0.890 66 K CB 1.885 34.483 32.500 0.163 0.000 1.073 66 K HN 0.700 nan 8.250 nan 0.000 0.454 67 M N -0.539 119.131 119.600 0.116 0.000 2.598 67 M HA 0.454 4.934 4.480 0.000 0.000 0.317 67 M C -0.380 175.949 176.300 0.048 0.000 1.179 67 M CA -0.705 54.635 55.300 0.068 0.000 0.936 67 M CB 1.717 34.339 32.600 0.037 0.000 1.713 67 M HN 0.121 nan 8.290 nan 0.000 0.460 68 T N 0.783 115.358 114.554 0.034 0.000 2.837 68 T HA 0.255 4.605 4.350 0.000 0.000 0.285 68 T C -0.705 174.012 174.700 0.027 0.000 0.984 68 T CA -0.358 61.760 62.100 0.029 0.000 1.049 68 T CB 0.842 69.725 68.868 0.025 0.000 0.947 68 T HN 0.598 nan 8.240 nan 0.000 0.472 69 D N 2.015 122.429 120.400 0.024 0.000 2.531 69 D HA 0.315 4.955 4.640 0.000 0.000 0.239 69 D C -0.335 175.984 176.300 0.032 0.000 1.144 69 D CA 0.737 54.750 54.000 0.021 0.000 0.869 69 D CB 0.333 41.142 40.800 0.015 0.000 1.160 69 D HN 0.147 nan 8.370 nan 0.000 0.484 70 V N 1.025 120.964 119.914 0.042 0.000 3.178 70 V HA 0.581 4.701 4.120 0.000 0.000 0.302 70 V C -0.546 175.581 176.094 0.055 0.000 1.262 70 V CA -0.946 61.401 62.300 0.079 0.000 1.030 70 V CB 2.378 34.289 31.823 0.147 0.000 1.074 70 V HN 0.434 nan 8.190 nan 0.000 0.438 71 S N 1.918 117.661 115.700 0.072 0.000 2.614 71 S HA 0.909 5.379 4.470 0.000 0.000 0.288 71 S C -1.259 173.388 174.600 0.079 0.000 1.137 71 S CA -0.451 57.732 58.200 -0.028 0.000 0.992 71 S CB 0.859 64.043 63.200 -0.026 0.000 1.026 71 S HN 0.997 nan 8.310 nan 0.000 0.486 72 F N 1.018 120.952 119.950 -0.026 0.000 2.685 72 F HA 0.716 5.243 4.527 0.000 0.000 0.315 72 F C -1.187 174.598 175.800 -0.025 0.000 1.126 72 F CA -1.070 56.914 58.000 -0.027 0.000 0.950 72 F CB 0.900 39.879 39.000 -0.035 0.000 1.360 72 F HN 0.267 nan 8.300 nan 0.000 0.469 73 D N 1.318 121.868 120.400 0.250 0.000 2.391 73 D HA 0.328 4.968 4.640 0.000 0.000 0.245 73 D C -1.248 175.170 176.300 0.198 0.000 1.069 73 D CA -0.195 53.885 54.000 0.134 0.000 0.831 73 D CB 2.196 43.036 40.800 0.066 0.000 1.204 73 D HN 0.618 nan 8.370 nan 0.000 0.503 74 S N 1.488 117.279 115.700 0.151 0.000 2.451 74 S HA 0.144 4.614 4.470 0.000 0.000 0.301 74 S C 0.683 175.322 174.600 0.064 0.000 1.116 74 S CA -0.625 57.652 58.200 0.130 0.000 1.093 74 S CB 1.236 64.524 63.200 0.146 0.000 1.017 74 S HN 0.158 nan 8.310 nan 0.000 0.482 75 D N 3.422 123.851 120.400 0.048 0.000 2.221 75 D HA -0.050 4.590 4.640 0.000 0.000 0.204 75 D C 1.471 177.786 176.300 0.024 0.000 0.982 75 D CA 1.455 55.471 54.000 0.028 0.000 0.857 75 D CB 0.006 40.818 40.800 0.020 0.000 0.934 75 D HN 0.615 nan 8.370 nan 0.000 0.475 76 T N -0.082 114.493 114.554 0.035 0.000 2.925 76 T HA 0.140 4.490 4.350 0.000 0.000 0.245 76 T C 2.041 176.777 174.700 0.060 0.000 1.025 76 T CA 0.168 62.292 62.100 0.041 0.000 1.149 76 T CB 0.164 69.060 68.868 0.046 0.000 0.866 76 T HN 0.053 nan 8.240 nan 0.000 0.437 77 L N 0.405 121.667 121.223 0.065 0.000 2.446 77 L HA 0.321 4.661 4.340 0.000 0.000 0.219 77 L C 1.629 178.513 176.870 0.023 0.000 1.116 77 L CA 0.184 55.068 54.840 0.072 0.000 0.844 77 L CB -0.694 41.387 42.059 0.037 0.000 0.970 77 L HN 0.522 nan 8.230 nan 0.000 0.457 78 G N 0.689 109.495 108.800 0.010 0.000 2.484 78 G HA2 -0.232 3.728 3.960 0.000 0.000 0.225 78 G HA3 -0.232 3.728 3.960 0.000 0.000 0.225 78 G C -0.445 174.422 174.900 -0.053 0.000 1.250 78 G CA -0.622 44.466 45.100 -0.020 0.000 0.926 78 G HN 0.144 nan 8.290 nan 0.000 0.581 79 K N 0.479 120.828 120.400 -0.085 0.000 2.349 79 K HA 0.528 4.848 4.320 0.000 0.000 0.288 79 K C -0.059 176.400 176.600 -0.235 0.000 1.058 79 K CA 0.171 56.375 56.287 -0.138 0.000 0.953 79 K CB 0.669 33.112 32.500 -0.096 0.000 0.997 79 K HN 0.393 nan 8.250 nan 0.000 0.477 80 I N 3.179 123.477 120.570 -0.452 0.000 2.509 80 I HA 0.306 4.476 4.170 0.000 0.000 0.293 80 I C -0.393 175.332 176.117 -0.653 0.000 1.020 80 I CA -0.849 60.083 61.300 -0.612 0.000 1.088 80 I CB 1.777 39.211 38.000 -0.942 0.000 1.267 80 I HN 0.358 nan 8.210 nan 0.000 0.430 81 K N 6.605 126.791 120.400 -0.356 0.000 2.471 81 K HA 0.607 4.927 4.320 0.000 0.000 0.252 81 K C -1.163 175.359 176.600 -0.130 0.000 0.938 81 K CA -0.596 55.560 56.287 -0.218 0.000 0.796 81 K CB 2.814 35.253 32.500 -0.102 0.000 1.161 81 K HN 0.478 nan 8.250 nan 0.000 0.425 82 I N 3.653 124.173 120.570 -0.083 0.000 2.315 82 I HA 0.297 4.467 4.170 0.000 0.000 0.291 82 I C -0.115 175.994 176.117 -0.012 0.000 1.006 82 I CA -0.621 60.655 61.300 -0.039 0.000 1.265 82 I CB 0.684 38.678 38.000 -0.010 0.000 1.387 82 I HN 0.289 nan 8.210 nan 0.000 0.475 83 R N 5.489 125.989 120.500 -0.000 0.000 2.468 83 R HA 0.347 4.687 4.340 0.000 0.000 0.302 83 R C -0.780 175.529 176.300 0.015 0.000 1.041 83 R CA -0.780 55.324 56.100 0.008 0.000 0.899 83 R CB 1.265 31.569 30.300 0.008 0.000 1.167 83 R HN 0.567 nan 8.270 nan 0.000 0.483 84 N N 0.243 118.952 118.700 0.014 0.000 2.482 84 N HA 0.058 4.798 4.740 0.000 0.000 0.260 84 N C 1.096 176.610 175.510 0.007 0.000 1.236 84 N CA 1.273 54.332 53.050 0.014 0.000 0.938 84 N CB 0.943 39.438 38.487 0.014 0.000 1.128 84 N HN 0.786 nan 8.380 nan 0.000 0.448 85 G N 0.563 109.366 108.800 0.004 0.000 2.187 85 G HA2 -0.263 3.697 3.960 0.000 0.000 0.261 85 G HA3 -0.263 3.697 3.960 0.000 0.000 0.261 85 G C -0.138 174.759 174.900 -0.005 0.000 1.000 85 G CA 0.439 45.538 45.100 -0.003 0.000 0.718 85 G HN 0.433 nan 8.290 nan 0.000 0.519 86 K N 1.003 121.402 120.400 -0.002 0.000 2.172 86 K HA 0.553 4.873 4.320 0.000 0.000 0.276 86 K C 0.894 177.485 176.600 -0.015 0.000 1.013 86 K CA 0.147 56.426 56.287 -0.013 0.000 0.913 86 K CB 1.585 34.076 32.500 -0.016 0.000 1.055 86 K HN 0.518 nan 8.250 nan 0.000 0.461 87 S N 0.700 116.381 115.700 -0.031 0.000 2.645 87 S HA 0.129 4.599 4.470 0.000 0.000 0.266 87 S C 0.575 175.142 174.600 -0.055 0.000 1.258 87 S CA -0.424 57.757 58.200 -0.032 0.000 0.990 87 S CB 0.776 63.954 63.200 -0.037 0.000 0.967 87 S HN 0.422 nan 8.310 nan 0.000 0.556 88 D N 1.409 121.779 120.400 -0.051 0.000 2.116 88 D HA -0.077 4.563 4.640 0.000 0.000 0.193 88 D C 2.210 178.405 176.300 -0.175 0.000 0.998 88 D CA 2.029 55.978 54.000 -0.084 0.000 0.836 88 D CB -0.888 39.882 40.800 -0.050 0.000 0.951 88 D HN 0.701 nan 8.370 nan 0.000 0.449 89 A N 0.587 123.321 122.820 -0.143 0.000 1.902 89 A HA -0.255 4.065 4.320 0.000 0.000 0.217 89 A C 2.100 179.558 177.584 -0.209 0.000 1.181 89 A CA 1.644 53.576 52.037 -0.175 0.000 0.623 89 A CB -0.670 18.264 19.000 -0.111 0.000 0.818 89 A HN 0.257 nan 8.150 nan 0.000 0.443 90 Q N -0.985 118.724 119.800 -0.152 0.000 2.124 90 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 90 Q C 2.179 178.069 176.000 -0.182 0.000 0.977 90 Q CA 1.566 57.287 55.803 -0.137 0.000 0.850 90 Q CB -0.314 28.375 28.738 -0.082 0.000 0.901 90 Q HN 0.725 nan 8.270 nan 0.000 0.429 91 M N 0.558 120.031 119.600 -0.210 0.000 2.108 91 M HA -0.206 4.274 4.480 0.000 0.000 0.261 91 M C 2.171 178.157 176.300 -0.524 0.000 1.066 91 M CA 1.409 56.578 55.300 -0.219 0.000 1.107 91 M CB -0.256 32.261 32.600 -0.138 0.000 1.356 91 M HN -0.000 nan 8.290 nan 0.000 0.406 92 K N 0.584 120.416 120.400 -0.947 0.000 2.515 92 K HA -0.130 4.190 4.320 0.000 0.000 0.196 92 K C 1.129 177.309 176.600 -0.700 0.000 1.038 92 K CA 0.942 56.286 56.287 -1.571 0.000 0.967 92 K CB 0.129 31.921 32.500 -1.180 0.000 0.780 92 K HN 0.419 nan 8.250 nan 0.000 0.483 93 E N 0.116 120.101 120.200 -0.359 0.000 2.442 93 E HA -0.051 4.299 4.350 0.000 0.000 0.195 93 E C -0.193 176.375 176.600 -0.054 0.000 1.030 93 E CA -0.031 56.277 56.400 -0.154 0.000 0.869 93 E CB 0.359 29.991 29.700 -0.114 0.000 0.857 93 E HN 0.174 nan 8.360 nan 0.000 0.505 94 E N 1.560 121.741 120.200 -0.031 0.000 2.383 94 E HA -0.015 4.335 4.350 0.000 0.000 0.264 94 E C -0.864 175.834 176.600 0.163 0.000 1.050 94 E CA 0.014 56.457 56.400 0.070 0.000 0.896 94 E CB 0.778 30.536 29.700 0.098 0.000 0.982 94 E HN -0.132 nan 8.360 nan 0.000 0.424 95 D N 2.120 122.579 120.400 0.099 0.000 2.494 95 D HA 0.501 5.141 4.640 0.000 0.000 0.217 95 D C -1.406 174.930 176.300 0.060 0.000 1.153 95 D CA -0.047 54.006 54.000 0.089 0.000 0.954 95 D CB -0.117 40.710 40.800 0.045 0.000 1.034 95 D HN 0.451 nan 8.370 nan 0.000 0.518 96 A N 2.887 125.753 122.820 0.077 0.000 2.586 96 A HA 0.318 4.638 4.320 0.000 0.000 0.290 96 A C 0.221 177.751 177.584 -0.091 0.000 1.086 96 A CA -0.705 51.325 52.037 -0.013 0.000 0.665 96 A CB 1.033 20.019 19.000 -0.023 0.000 1.279 96 A HN 0.318 nan 8.150 nan 0.000 0.423 97 D N -0.377 119.941 120.400 -0.137 0.000 2.183 97 D HA 0.142 4.782 4.640 0.000 0.000 0.205 97 D C 0.051 176.193 176.300 -0.263 0.000 0.962 97 D CA 1.433 55.317 54.000 -0.193 0.000 0.849 97 D CB 0.240 40.966 40.800 -0.122 0.000 0.978 97 D HN 0.387 nan 8.370 nan 0.000 0.488 98 L N 0.818 121.925 121.223 -0.193 0.000 2.431 98 L HA 0.394 4.734 4.340 0.000 0.000 0.266 98 L C -0.971 175.856 176.870 -0.073 0.000 0.978 98 L CA -0.752 53.989 54.840 -0.164 0.000 0.822 98 L CB 3.231 45.203 42.059 -0.146 0.000 1.310 98 L HN -0.359 nan 8.230 nan 0.000 0.409 99 V N 3.998 123.947 119.914 0.059 0.000 2.495 99 V HA 0.510 4.630 4.120 0.000 0.000 0.298 99 V C -0.176 175.973 176.094 0.092 0.000 1.031 99 V CA -0.341 62.026 62.300 0.112 0.000 0.871 99 V CB 2.276 34.268 31.823 0.281 0.000 0.988 99 V HN 0.500 nan 8.190 nan 0.000 0.432 100 I N 3.666 124.245 120.570 0.015 0.000 2.378 100 I HA 0.522 4.692 4.170 0.000 0.000 0.291 100 I C -0.216 175.922 176.117 0.035 0.000 0.992 100 I CA -0.080 61.222 61.300 0.003 0.000 1.154 100 I CB 2.091 39.978 38.000 -0.188 0.000 1.315 100 I HN 0.532 nan 8.210 nan 0.000 0.448 101 T N 7.146 121.773 114.554 0.122 0.000 2.890 101 T HA 0.354 4.704 4.350 0.000 0.000 0.295 101 T C -2.608 172.199 174.700 0.179 0.000 0.993 101 T CA -1.231 60.936 62.100 0.112 0.000 0.979 101 T CB 1.829 70.752 68.868 0.091 0.000 0.967 101 T HN 0.319 nan 8.240 nan 0.000 0.441 102 P HA 0.271 nan 4.420 nan 0.000 0.271 102 P C -0.904 176.461 177.300 0.109 0.000 1.218 102 P CA -0.317 62.898 63.100 0.191 0.000 0.780 102 P CB 0.837 32.618 31.700 0.136 0.000 0.901 103 V N 3.383 123.361 119.914 0.107 0.000 2.444 103 V HA 0.159 4.279 4.120 0.000 0.000 0.294 103 V C 0.587 176.655 176.094 -0.042 0.000 1.022 103 V CA -0.406 61.916 62.300 0.037 0.000 0.850 103 V CB 1.596 33.462 31.823 0.071 0.000 0.992 103 V HN 0.450 nan 8.190 nan 0.000 0.426 104 E N 4.065 124.162 120.200 -0.171 0.000 2.122 104 E HA 0.239 4.589 4.350 0.000 0.000 0.288 104 E C 1.000 177.597 176.600 -0.006 0.000 1.260 104 E CA -0.004 56.168 56.400 -0.380 0.000 1.344 104 E CB 1.064 30.460 29.700 -0.506 0.000 1.337 104 E HN 0.862 nan 8.360 nan 0.000 0.484 105 G N 1.232 110.102 108.800 0.116 0.000 3.393 105 G HA2 -0.002 3.958 3.960 0.000 0.000 0.255 105 G HA3 -0.002 3.958 3.960 0.000 0.000 0.255 105 G C 0.851 175.837 174.900 0.143 0.000 1.097 105 G CA -0.713 44.454 45.100 0.112 0.000 0.780 105 G HN 0.323 nan 8.290 nan 0.000 0.540 106 R N -0.376 120.275 120.500 0.252 0.000 3.251 106 R HA -0.250 4.090 4.340 0.000 0.000 0.249 106 R C 1.411 177.740 176.300 0.048 0.000 0.949 106 R CA 0.751 56.924 56.100 0.121 0.000 0.645 106 R CB -1.658 28.683 30.300 0.068 0.000 1.065 106 R HN 0.385 nan 8.270 nan 0.000 0.452 107 A N -0.303 122.553 122.820 0.059 0.000 2.206 107 A HA 0.179 4.499 4.320 0.000 0.000 0.211 107 A C 0.318 177.889 177.584 -0.022 0.000 1.158 107 A CA 0.538 52.583 52.037 0.014 0.000 0.761 107 A CB 0.283 19.290 19.000 0.012 0.000 0.801 107 A HN 0.188 nan 8.150 nan 0.000 0.473 108 L N -0.174 121.026 121.223 -0.038 0.000 2.356 108 L HA 0.332 4.672 4.340 0.000 0.000 0.277 108 L C 0.023 176.831 176.870 -0.104 0.000 0.996 108 L CA -0.636 54.159 54.840 -0.076 0.000 0.822 108 L CB 1.744 43.751 42.059 -0.087 0.000 1.256 108 L HN 0.362 nan 8.230 nan 0.000 0.413 109 E N 3.404 123.548 120.200 -0.092 0.000 2.324 109 E HA 0.481 4.831 4.350 0.000 0.000 0.271 109 E C -1.516 175.007 176.600 -0.128 0.000 1.028 109 E CA -0.085 56.257 56.400 -0.096 0.000 0.890 109 E CB 0.770 30.426 29.700 -0.074 0.000 1.004 109 E HN 0.432 nan 8.360 nan 0.000 0.431 110 V N 3.308 123.131 119.914 -0.151 0.000 3.120 110 V HA 0.191 4.311 4.120 0.000 0.000 0.303 110 V C -0.513 175.481 176.094 -0.166 0.000 1.238 110 V CA -0.959 61.229 62.300 -0.187 0.000 1.008 110 V CB 2.537 34.186 31.823 -0.289 0.000 1.064 110 V HN 0.700 nan 8.190 nan 0.000 0.434 111 T N 2.202 116.663 114.554 -0.156 0.000 3.016 111 T HA 0.207 4.557 4.350 0.000 0.000 0.335 111 T C 1.210 175.815 174.700 -0.158 0.000 1.176 111 T CA -0.063 61.962 62.100 -0.125 0.000 0.987 111 T CB 1.023 69.837 68.868 -0.089 0.000 1.073 111 T HN 0.445 nan 8.240 nan 0.000 0.547 112 V N 3.394 123.206 119.914 -0.169 0.000 2.311 112 V HA -0.253 3.867 4.120 0.000 0.000 0.256 112 V C 2.579 178.589 176.094 -0.140 0.000 1.077 112 V CA 2.632 64.819 62.300 -0.188 0.000 1.067 112 V CB -0.748 30.997 31.823 -0.130 0.000 0.659 112 V HN 0.940 nan 8.190 nan 0.000 0.451 113 G N -1.940 106.808 108.800 -0.086 0.000 2.559 113 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 113 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 113 G C 1.377 176.250 174.900 -0.044 0.000 1.126 113 G CA 0.462 45.532 45.100 -0.049 0.000 0.778 113 G HN 0.603 nan 8.290 nan 0.000 0.543 114 Q N -0.227 119.531 119.800 -0.070 0.000 2.269 114 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 114 Q C 0.518 176.503 176.000 -0.025 0.000 0.946 114 Q CA 0.148 55.924 55.803 -0.044 0.000 0.877 114 Q CB 0.110 28.816 28.738 -0.054 0.000 0.963 114 Q HN 0.348 nan 8.270 nan 0.000 0.472 115 N N -0.023 118.620 118.700 -0.095 0.000 2.735 115 N HA -0.200 4.540 4.740 0.000 0.000 0.248 115 N C 0.178 175.778 175.510 0.149 0.000 1.083 115 N CA 0.657 53.696 53.050 -0.019 0.000 0.703 115 N CB -1.140 37.458 38.487 0.184 0.000 1.005 115 N HN 0.323 nan 8.380 nan 0.000 0.550 116 L N -1.327 119.902 121.223 0.011 0.000 2.467 116 L HA 0.104 4.444 4.340 0.000 0.000 0.213 116 L C 0.578 177.564 176.870 0.192 0.000 1.053 116 L CA 0.886 55.828 54.840 0.170 0.000 0.847 116 L CB 0.331 42.433 42.059 0.072 0.000 1.075 116 L HN -0.023 nan 8.230 nan 0.000 0.479 117 T N 0.432 114.910 114.554 -0.128 0.000 2.792 117 T HA 0.547 4.897 4.350 0.000 0.000 0.280 117 T C -1.017 173.388 174.700 -0.491 0.000 0.990 117 T CA -0.184 61.820 62.100 -0.159 0.000 0.960 117 T CB 1.329 70.094 68.868 -0.172 0.000 0.939 117 T HN -0.233 nan 8.240 nan 0.000 0.439 118 F N 1.470 121.266 119.950 -0.257 0.000 2.532 118 F HA 0.475 5.002 4.527 -0.000 0.000 0.321 118 F C 0.496 176.069 175.800 -0.379 0.000 1.089 118 F CA -1.144 56.526 58.000 -0.551 0.000 0.926 118 F CB 1.773 40.017 39.000 -1.260 0.000 1.168 118 F HN 0.460 nan 8.300 nan 0.000 0.459 119 E N 0.920 121.058 120.200 -0.104 0.000 2.175 119 E HA 0.528 4.878 4.350 0.000 0.000 0.278 119 E C 0.246 177.135 176.600 0.482 0.000 0.969 119 E CA -0.334 56.156 56.400 0.150 0.000 0.796 119 E CB 1.384 31.095 29.700 0.019 0.000 1.104 119 E HN 0.872 nan 8.360 nan 0.000 0.395 120 G N 3.133 112.257 108.800 0.539 0.000 3.651 120 G HA2 0.027 3.987 3.960 0.000 0.000 0.279 120 G HA3 0.027 3.987 3.960 0.000 0.000 0.279 120 G C 0.117 175.288 174.900 0.451 0.000 1.024 120 G CA -0.217 45.230 45.100 0.579 0.000 0.813 120 G HN 0.518 nan 8.290 nan 0.000 0.518 121 T N 1.960 116.690 114.554 0.294 0.000 2.891 121 T HA 0.305 4.655 4.350 0.000 0.000 0.296 121 T C -0.384 174.462 174.700 0.244 0.000 1.025 121 T CA 0.824 63.003 62.100 0.132 0.000 1.149 121 T CB -0.062 68.865 68.868 0.098 0.000 1.007 121 T HN 0.447 nan 8.240 nan 0.000 0.528 122 F N 0.021 120.088 119.950 0.195 0.000 2.645 122 F HA 0.752 5.279 4.527 -0.000 0.000 0.310 122 F C -0.761 175.137 175.800 0.163 0.000 1.102 122 F CA -1.703 56.392 58.000 0.159 0.000 0.952 122 F CB 1.536 40.629 39.000 0.155 0.000 1.326 122 F HN 0.482 nan 8.300 nan 0.000 0.456 123 K N 1.239 121.870 120.400 0.385 0.000 2.281 123 K HA 0.878 5.198 4.320 0.000 0.000 0.242 123 K C -1.663 175.150 176.600 0.355 0.000 0.971 123 K CA -1.108 55.343 56.287 0.273 0.000 0.834 123 K CB 2.630 35.231 32.500 0.168 0.000 1.181 123 K HN 1.016 nan 8.250 nan 0.000 0.435 124 V N 0.575 120.655 119.914 0.277 0.000 2.808 124 V HA 0.509 4.629 4.120 0.000 0.000 0.308 124 V C -2.075 174.163 176.094 0.239 0.000 1.099 124 V CA -0.653 61.793 62.300 0.243 0.000 0.920 124 V CB 1.436 33.386 31.823 0.213 0.000 1.014 124 V HN 0.923 nan 8.190 nan 0.000 0.425 125 W N 5.998 127.321 121.300 0.038 0.000 2.335 125 W HA 0.476 5.136 4.660 0.000 0.000 0.307 125 W C 0.149 176.675 176.519 0.012 0.000 1.117 125 W CA -0.769 56.589 57.345 0.023 0.000 1.228 125 W CB 0.853 30.321 29.460 0.013 0.000 1.240 125 W HN 0.849 nan 8.180 nan 0.000 0.468 126 N N 5.161 123.678 118.700 -0.306 0.000 2.555 126 N HA -0.008 4.732 4.740 0.000 0.000 0.244 126 N C 0.109 175.169 175.510 -0.750 0.000 1.114 126 N CA -0.034 52.774 53.050 -0.404 0.000 0.963 126 N CB -0.095 38.296 38.487 -0.160 0.000 1.276 126 N HN 0.689 nan 8.380 nan 0.000 0.510 127 N N 2.836 120.901 118.700 -1.059 0.000 2.466 127 N HA 0.042 4.782 4.740 0.000 0.000 0.251 127 N C -0.859 174.383 175.510 -0.448 0.000 1.164 127 N CA -0.031 52.384 53.050 -1.059 0.000 0.888 127 N CB 0.390 37.979 38.487 -1.497 0.000 1.177 127 N HN 0.382 nan 8.380 nan 0.000 0.498 128 T N -0.876 113.512 114.554 -0.276 0.000 2.932 128 T HA 0.100 4.450 4.350 0.000 0.000 0.289 128 T C 1.154 175.810 174.700 -0.073 0.000 1.039 128 T CA -0.663 61.366 62.100 -0.119 0.000 1.024 128 T CB 1.727 70.607 68.868 0.019 0.000 1.090 128 T HN 0.208 nan 8.240 nan 0.000 0.496 129 S N 0.790 116.446 115.700 -0.073 0.000 2.720 129 S HA 0.138 4.608 4.470 0.000 0.000 0.222 129 S C 0.591 175.167 174.600 -0.041 0.000 0.958 129 S CA -0.092 58.073 58.200 -0.059 0.000 0.943 129 S CB -0.166 62.990 63.200 -0.075 0.000 0.779 129 S HN 0.609 nan 8.310 nan 0.000 0.526 130 R N 0.738 121.243 120.500 0.009 0.000 2.643 130 R HA 0.339 4.679 4.340 0.000 0.000 0.269 130 R C -1.336 175.086 176.300 0.204 0.000 1.037 130 R CA -0.753 55.390 56.100 0.072 0.000 0.894 130 R CB 1.150 31.440 30.300 -0.017 0.000 1.238 130 R HN 0.176 nan 8.270 nan 0.000 0.459 131 K N 3.740 124.221 120.400 0.136 0.000 2.511 131 K HA 0.028 4.348 4.320 0.000 0.000 0.280 131 K C -0.656 175.996 176.600 0.086 0.000 1.008 131 K CA 0.338 56.679 56.287 0.091 0.000 1.050 131 K CB 0.386 32.923 32.500 0.062 0.000 0.889 131 K HN 0.494 nan 8.250 nan 0.000 0.484 132 I N 3.772 124.303 120.570 -0.065 0.000 2.648 132 I HA 0.258 4.428 4.170 0.000 0.000 0.304 132 I C -0.946 175.047 176.117 -0.206 0.000 1.009 132 I CA -0.907 60.202 61.300 -0.318 0.000 1.114 132 I CB 1.527 39.238 38.000 -0.483 0.000 1.293 132 I HN 0.711 nan 8.210 nan 0.000 0.449 133 N N 7.822 126.373 118.700 -0.248 0.000 2.314 133 N HA 0.464 5.204 4.740 0.000 0.000 0.294 133 N C -1.241 174.156 175.510 -0.189 0.000 1.029 133 N CA -0.385 52.579 53.050 -0.143 0.000 0.845 133 N CB 2.479 40.923 38.487 -0.071 0.000 1.321 133 N HN 0.407 nan 8.380 nan 0.000 0.481 134 I N 1.476 121.947 120.570 -0.165 0.000 2.330 134 I HA 0.167 4.337 4.170 0.000 0.000 0.286 134 I C 0.921 176.930 176.117 -0.181 0.000 1.025 134 I CA -0.291 60.811 61.300 -0.330 0.000 1.197 134 I CB 1.008 38.679 38.000 -0.549 0.000 1.358 134 I HN 0.571 nan 8.210 nan 0.000 0.467 135 T N 0.628 115.119 114.554 -0.105 0.000 3.200 135 T HA 0.515 4.865 4.350 0.000 0.000 0.284 135 T C 0.271 174.970 174.700 -0.001 0.000 1.009 135 T CA -0.462 61.697 62.100 0.098 0.000 0.907 135 T CB 0.429 69.397 68.868 0.167 0.000 1.120 135 T HN 0.703 nan 8.240 nan 0.000 0.534 136 G N 0.922 109.511 108.800 -0.352 0.000 2.579 136 G HA2 0.561 4.521 3.960 0.000 0.000 0.292 136 G HA3 0.561 4.521 3.960 0.000 0.000 0.292 136 G C -2.068 172.481 174.900 -0.586 0.000 1.484 136 G CA -0.734 43.938 45.100 -0.714 0.000 0.813 136 G HN 0.317 nan 8.290 nan 0.000 0.515 137 M N 0.983 120.241 119.600 -0.570 0.000 2.414 137 M HA 0.561 5.041 4.480 0.000 0.000 0.287 137 M C -2.166 174.187 176.300 0.090 0.000 1.181 137 M CA -0.512 54.741 55.300 -0.078 0.000 0.933 137 M CB 2.092 34.761 32.600 0.116 0.000 1.732 137 M HN 0.795 nan 8.290 nan 0.000 0.486 138 Q N 4.252 124.130 119.800 0.130 0.000 2.331 138 Q HA 0.548 4.888 4.340 0.000 0.000 0.272 138 Q C -1.851 174.241 176.000 0.154 0.000 1.062 138 Q CA -0.665 55.224 55.803 0.143 0.000 0.806 138 Q CB 2.404 31.213 28.738 0.119 0.000 1.312 138 Q HN 0.782 nan 8.270 nan 0.000 0.431 139 M N 4.079 123.743 119.600 0.108 0.000 2.047 139 M HA 0.326 4.806 4.480 0.000 0.000 0.342 139 M C -1.245 175.204 176.300 0.247 0.000 1.058 139 M CA -0.504 54.842 55.300 0.076 0.000 0.991 139 M CB 1.271 33.810 32.600 -0.102 0.000 1.474 139 M HN 0.438 nan 8.290 nan 0.000 0.419 140 V N 7.244 127.350 119.914 0.320 0.000 2.370 140 V HA 0.341 4.461 4.120 0.000 0.000 0.279 140 V C -2.147 174.177 176.094 0.383 0.000 1.029 140 V CA -1.750 60.744 62.300 0.323 0.000 0.870 140 V CB 1.306 33.303 31.823 0.290 0.000 0.984 140 V HN 0.604 nan 8.190 nan 0.000 0.451 141 P HA 0.107 nan 4.420 nan 0.000 0.267 141 P C -0.412 176.849 177.300 -0.065 0.000 1.205 141 P CA -0.172 62.974 63.100 0.078 0.000 0.765 141 P CB 0.448 32.300 31.700 0.254 0.000 0.828 142 K N 4.320 124.595 120.400 -0.209 0.000 2.322 142 K HA 0.220 4.540 4.320 0.000 0.000 0.283 142 K C -0.134 176.431 176.600 -0.059 0.000 1.042 142 K CA -0.433 55.782 56.287 -0.119 0.000 0.958 142 K CB 0.129 32.546 32.500 -0.139 0.000 0.984 142 K HN 0.408 nan 8.250 nan 0.000 0.473 143 I N 5.067 125.619 120.570 -0.029 0.000 2.517 143 I HA -0.073 4.097 4.170 0.000 0.000 0.285 143 I C 0.614 176.738 176.117 0.011 0.000 1.106 143 I CA -0.482 60.842 61.300 0.039 0.000 1.402 143 I CB 0.293 38.303 38.000 0.016 0.000 1.399 143 I HN 0.755 nan 8.210 nan 0.000 0.535 144 N N 7.874 126.587 118.700 0.021 0.000 2.364 144 N HA 0.264 5.004 4.740 0.000 0.000 0.264 144 N C -2.155 173.356 175.510 0.001 0.000 1.263 144 N CA -1.831 51.215 53.050 -0.007 0.000 0.959 144 N CB -0.258 38.218 38.487 -0.019 0.000 1.204 144 N HN 0.162 nan 8.380 nan 0.000 0.550 145 P HA -0.014 nan 4.420 nan 0.000 0.221 145 P C 0.291 177.592 177.300 0.001 0.000 1.145 145 P CA 1.241 64.338 63.100 -0.004 0.000 0.795 145 P CB 0.115 31.810 31.700 -0.009 0.000 0.775 146 S N -0.858 114.842 115.700 0.000 0.000 2.631 146 S HA 0.085 4.555 4.470 0.000 0.000 0.217 146 S C 0.461 175.068 174.600 0.012 0.000 0.958 146 S CA -0.028 58.173 58.200 0.002 0.000 0.920 146 S CB -0.709 62.487 63.200 -0.006 0.000 0.776 146 S HN 0.196 nan 8.310 nan 0.000 0.517 147 K N -0.224 120.191 120.400 0.026 0.000 3.129 147 K HA -0.187 4.133 4.320 0.000 0.000 0.273 147 K C -0.100 176.550 176.600 0.084 0.000 1.123 147 K CA 0.549 56.868 56.287 0.052 0.000 0.800 147 K CB -2.084 30.440 32.500 0.041 0.000 1.238 147 K HN 0.445 nan 8.250 nan 0.000 0.492 148 A N 0.688 123.551 122.820 0.072 0.000 2.386 148 A HA 0.918 5.238 4.320 0.000 0.000 0.308 148 A C -0.556 177.110 177.584 0.136 0.000 1.128 148 A CA -0.740 51.323 52.037 0.044 0.000 0.789 148 A CB 0.951 19.926 19.000 -0.042 0.000 1.325 148 A HN 0.437 nan 8.150 nan 0.000 0.437 149 F N -1.287 118.641 119.950 -0.035 0.000 2.654 149 F HA 0.620 5.147 4.527 0.000 0.000 0.308 149 F C -0.962 174.819 175.800 -0.033 0.000 1.108 149 F CA -1.278 56.690 58.000 -0.053 0.000 0.957 149 F CB 0.924 39.903 39.000 -0.034 0.000 1.309 149 F HN 0.290 nan 8.300 nan 0.000 0.446 150 V N 2.438 122.399 119.914 0.078 0.000 2.425 150 V HA 0.323 4.443 4.120 0.000 0.000 0.276 150 V C 0.925 177.111 176.094 0.154 0.000 1.017 150 V CA 1.013 63.332 62.300 0.032 0.000 1.062 150 V CB 0.378 32.219 31.823 0.030 0.000 0.997 150 V HN 1.099 nan 8.190 nan 0.000 0.476 151 G N 3.358 112.142 108.800 -0.026 0.000 3.605 151 G HA2 0.210 4.170 3.960 0.000 0.000 0.277 151 G HA3 0.210 4.170 3.960 0.000 0.000 0.277 151 G C 0.607 175.581 174.900 0.122 0.000 1.093 151 G CA 0.378 45.515 45.100 0.062 0.000 0.821 151 G HN 0.741 nan 8.290 nan 0.000 0.532 152 S N 0.195 115.990 115.700 0.159 0.000 2.641 152 S HA 0.478 4.948 4.470 0.000 0.000 0.261 152 S C 0.884 175.614 174.600 0.216 0.000 1.257 152 S CA 0.111 58.410 58.200 0.166 0.000 0.983 152 S CB 0.879 64.186 63.200 0.178 0.000 0.990 152 S HN 0.676 nan 8.310 nan 0.000 0.572 153 S N 0.853 116.657 115.700 0.173 0.000 2.558 153 S HA 0.147 4.617 4.470 0.000 0.000 0.288 153 S C -0.173 174.538 174.600 0.185 0.000 1.318 153 S CA -0.607 57.680 58.200 0.146 0.000 1.056 153 S CB -0.347 62.910 63.200 0.095 0.000 0.853 153 S HN 0.832 nan 8.310 nan 0.000 0.505 154 N N 1.495 120.267 118.700 0.120 0.000 2.558 154 N HA 0.277 5.017 4.740 0.000 0.000 0.285 154 N C -1.869 173.617 175.510 -0.041 0.000 1.112 154 N CA -0.311 52.761 53.050 0.036 0.000 0.857 154 N CB 1.858 40.466 38.487 0.201 0.000 1.376 154 N HN 0.696 nan 8.380 nan 0.000 0.526 155 T N 1.665 116.137 114.554 -0.136 0.000 2.864 155 T HA 0.405 4.755 4.350 0.000 0.000 0.299 155 T C -0.369 174.270 174.700 -0.101 0.000 1.011 155 T CA -0.329 61.722 62.100 -0.081 0.000 0.975 155 T CB 0.922 69.754 68.868 -0.060 0.000 0.962 155 T HN 0.254 nan 8.240 nan 0.000 0.448 156 S N 2.301 117.985 115.700 -0.027 0.000 2.651 156 S HA 0.848 5.318 4.470 0.000 0.000 0.291 156 S C 0.064 174.686 174.600 0.036 0.000 1.141 156 S CA -0.845 57.373 58.200 0.030 0.000 1.027 156 S CB 1.276 64.551 63.200 0.125 0.000 1.043 156 S HN 0.869 nan 8.310 nan 0.000 0.530 157 S N 0.980 116.702 115.700 0.036 0.000 2.588 157 S HA 0.930 5.400 4.470 0.000 0.000 0.275 157 S C -1.100 173.478 174.600 -0.037 0.000 1.130 157 S CA -0.903 57.217 58.200 -0.133 0.000 0.855 157 S CB 1.297 64.401 63.200 -0.159 0.000 1.116 157 S HN 0.812 nan 8.310 nan 0.000 0.472 158 F N -2.273 117.593 119.950 -0.140 0.000 2.807 158 F HA 0.757 5.284 4.527 0.000 0.000 0.316 158 F C -1.283 174.364 175.800 -0.255 0.000 1.162 158 F CA -0.901 56.906 58.000 -0.321 0.000 0.910 158 F CB 1.111 39.876 39.000 -0.392 0.000 1.314 158 F HN 0.497 nan 8.300 nan 0.000 0.454 159 T N 2.391 116.862 114.554 -0.137 0.000 2.864 159 T HA 0.492 4.842 4.350 0.000 0.000 0.310 159 T C -2.830 171.967 174.700 0.162 0.000 1.040 159 T CA -1.226 60.857 62.100 -0.028 0.000 0.977 159 T CB 1.267 70.083 68.868 -0.086 0.000 0.976 159 T HN 0.310 nan 8.240 nan 0.000 0.459 160 P HA 0.209 nan 4.420 nan 0.000 0.267 160 P C -0.825 176.634 177.300 0.265 0.000 1.201 160 P CA -0.298 63.056 63.100 0.423 0.000 0.775 160 P CB 0.599 32.492 31.700 0.322 0.000 0.854 161 V N 1.553 121.613 119.914 0.244 0.000 2.932 161 V HA 0.572 4.692 4.120 0.000 0.000 0.307 161 V C -1.069 175.071 176.094 0.076 0.000 1.147 161 V CA -0.469 61.917 62.300 0.144 0.000 0.951 161 V CB 2.392 34.310 31.823 0.157 0.000 1.031 161 V HN 0.666 nan 8.190 nan 0.000 0.426 162 S N 6.785 122.517 115.700 0.053 0.000 2.454 162 S HA 0.802 5.272 4.470 0.000 0.000 0.306 162 S C -0.831 173.783 174.600 0.025 0.000 1.100 162 S CA -0.668 57.546 58.200 0.023 0.000 1.087 162 S CB 1.364 64.581 63.200 0.028 0.000 1.019 162 S HN 0.669 nan 8.310 nan 0.000 0.480 163 I N 2.637 123.210 120.570 0.005 0.000 2.410 163 I HA 0.346 4.516 4.170 0.000 0.000 0.286 163 I C -0.643 175.484 176.117 0.016 0.000 1.009 163 I CA -0.786 60.526 61.300 0.020 0.000 1.111 163 I CB 1.563 39.575 38.000 0.019 0.000 1.262 163 I HN 0.557 nan 8.210 nan 0.000 0.443 164 D N 5.164 125.585 120.400 0.034 0.000 2.371 164 D HA 0.111 4.751 4.640 0.000 0.000 0.242 164 D C 0.121 176.439 176.300 0.030 0.000 1.218 164 D CA -0.186 53.835 54.000 0.035 0.000 0.945 164 D CB 0.686 41.511 40.800 0.042 0.000 1.137 164 D HN 0.445 nan 8.370 nan 0.000 0.464 165 E N 0.360 120.575 120.200 0.026 0.000 2.608 165 E HA -0.087 4.263 4.350 0.000 0.000 0.259 165 E C 0.146 176.770 176.600 0.039 0.000 0.951 165 E CA 0.550 56.954 56.400 0.007 0.000 0.945 165 E CB 0.234 29.941 29.700 0.011 0.000 0.916 165 E HN 0.413 nan 8.360 nan 0.000 0.477 166 D N 1.273 121.681 120.400 0.014 0.000 2.978 166 D HA -0.205 4.435 4.640 0.000 0.000 0.205 166 D C -0.602 175.911 176.300 0.356 0.000 1.093 166 D CA 1.624 55.755 54.000 0.217 0.000 1.006 166 D CB -0.422 40.523 40.800 0.242 0.000 1.116 166 D HN 0.576 nan 8.370 nan 0.000 0.419 167 E N -0.561 119.761 120.200 0.202 0.000 2.342 167 E HA 0.462 4.812 4.350 0.000 0.000 0.257 167 E C -0.208 176.558 176.600 0.277 0.000 1.150 167 E CA -0.660 55.864 56.400 0.207 0.000 0.926 167 E CB 1.639 31.409 29.700 0.116 0.000 1.074 167 E HN -0.023 nan 8.360 nan 0.000 0.449 168 V N 1.062 121.105 119.914 0.215 0.000 2.444 168 V HA 0.527 4.647 4.120 0.000 0.000 0.294 168 V C 0.178 176.352 176.094 0.133 0.000 1.022 168 V CA -0.594 61.829 62.300 0.206 0.000 0.850 168 V CB 1.525 33.447 31.823 0.164 0.000 0.992 168 V HN 0.744 nan 8.190 nan 0.000 0.426 169 G N 2.271 111.147 108.800 0.127 0.000 2.481 169 G HA2 0.715 4.675 3.960 0.000 0.000 0.315 169 G HA3 0.715 4.675 3.960 0.000 0.000 0.315 169 G C -0.387 174.573 174.900 0.101 0.000 1.231 169 G CA -0.514 44.645 45.100 0.097 0.000 0.968 169 G HN 0.701 nan 8.290 nan 0.000 0.482 170 T N -1.640 112.958 114.554 0.074 0.000 2.794 170 T HA 0.584 4.934 4.350 0.000 0.000 0.280 170 T C -1.088 173.631 174.700 0.031 0.000 0.987 170 T CA -0.656 61.472 62.100 0.047 0.000 0.993 170 T CB 1.553 70.438 68.868 0.030 0.000 0.939 170 T HN 0.367 nan 8.240 nan 0.000 0.449 171 F N 4.526 124.296 119.950 -0.299 0.000 2.293 171 F HA 0.532 5.059 4.527 0.000 0.000 0.370 171 F C -0.533 175.059 175.800 -0.347 0.000 1.090 171 F CA -1.431 56.336 58.000 -0.387 0.000 1.133 171 F CB 0.395 38.959 39.000 -0.727 0.000 1.360 171 F HN 0.490 nan 8.300 nan 0.000 0.489 172 V N 5.885 125.524 119.914 -0.457 0.000 2.572 172 V HA 0.276 4.396 4.120 0.000 0.000 0.291 172 V C 0.276 176.048 176.094 -0.537 0.000 1.039 172 V CA -0.023 62.064 62.300 -0.355 0.000 1.055 172 V CB 0.119 31.825 31.823 -0.195 0.000 0.969 172 V HN 0.980 nan 8.190 nan 0.000 0.482 173 C N 2.692 121.818 119.300 -0.291 0.000 3.285 173 C HA 1.033 5.493 4.460 0.000 0.000 0.325 173 C C -0.076 174.955 174.990 0.069 0.000 1.304 173 C CA -0.050 58.876 59.018 -0.153 0.000 1.319 173 C CB 1.187 28.818 27.740 -0.182 0.000 1.640 173 C HN 1.321 nan 8.230 nan 0.000 0.477 174 G N 0.275 109.151 108.800 0.128 0.000 2.495 174 G HA2 0.778 4.738 3.960 0.000 0.000 0.294 174 G HA3 0.778 4.738 3.960 0.000 0.000 0.294 174 G C -1.482 173.521 174.900 0.172 0.000 1.397 174 G CA -0.224 45.002 45.100 0.210 0.000 0.790 174 G HN 1.152 nan 8.290 nan 0.000 0.486 175 T N 0.189 114.852 114.554 0.182 0.000 2.933 175 T HA 0.682 5.032 4.350 0.000 0.000 0.305 175 T C -0.816 173.737 174.700 -0.246 0.000 1.092 175 T CA -0.423 61.634 62.100 -0.072 0.000 1.008 175 T CB 1.975 70.757 68.868 -0.143 0.000 1.102 175 T HN 0.537 nan 8.240 nan 0.000 0.469 176 T N 2.825 117.172 114.554 -0.345 0.000 2.792 176 T HA 0.663 5.013 4.350 0.000 0.000 0.280 176 T C -0.825 173.658 174.700 -0.362 0.000 0.990 176 T CA -0.412 61.545 62.100 -0.238 0.000 0.960 176 T CB 0.275 69.079 68.868 -0.106 0.000 0.939 176 T HN 0.334 nan 8.240 nan 0.000 0.439 177 F N 0.424 120.445 119.950 0.118 0.000 2.432 177 F HA 0.544 5.071 4.527 0.000 0.000 0.329 177 F C 1.607 177.465 175.800 0.097 0.000 1.076 177 F CA -0.934 57.144 58.000 0.129 0.000 1.018 177 F CB 1.061 40.169 39.000 0.180 0.000 1.201 177 F HN 0.673 nan 8.300 nan 0.000 0.489 178 G N 0.537 109.503 108.800 0.277 0.000 2.650 178 G HA2 0.362 4.322 3.960 0.000 0.000 0.214 178 G HA3 0.362 4.322 3.960 0.000 0.000 0.214 178 G C 0.030 175.021 174.900 0.152 0.000 1.136 178 G CA 0.707 45.908 45.100 0.168 0.000 0.789 178 G HN 0.757 nan 8.290 nan 0.000 0.536 179 A N -0.570 122.366 122.820 0.194 0.000 2.539 179 A HA 0.753 5.073 4.320 0.000 0.000 0.296 179 A C -3.014 174.662 177.584 0.153 0.000 1.073 179 A CA -1.367 50.751 52.037 0.135 0.000 0.700 179 A CB 1.264 20.322 19.000 0.096 0.000 1.296 179 A HN -0.025 nan 8.150 nan 0.000 0.405 180 P HA 0.170 nan 4.420 nan 0.000 0.265 180 P C -0.450 176.907 177.300 0.095 0.000 1.193 180 P CA 0.077 63.249 63.100 0.120 0.000 0.765 180 P CB 0.242 31.990 31.700 0.081 0.000 0.823 181 I N 2.299 122.946 120.570 0.128 0.000 2.474 181 I HA 0.449 4.619 4.170 0.000 0.000 0.287 181 I C 0.690 176.831 176.117 0.040 0.000 1.048 181 I CA -0.283 61.026 61.300 0.015 0.000 1.383 181 I CB 0.358 38.297 38.000 -0.101 0.000 1.412 181 I HN 0.362 nan 8.210 nan 0.000 0.531 182 A N 4.457 127.271 122.820 -0.010 0.000 2.498 182 A HA 0.738 5.058 4.320 0.000 0.000 0.298 182 A C 0.444 178.012 177.584 -0.027 0.000 1.075 182 A CA -0.138 51.899 52.037 0.001 0.000 0.714 182 A CB 1.469 20.470 19.000 0.003 0.000 1.299 182 A HN 0.754 nan 8.150 nan 0.000 0.407 183 A N 0.486 123.299 122.820 -0.013 0.000 2.119 183 A HA 0.259 4.579 4.320 0.000 0.000 0.217 183 A C 1.141 178.706 177.584 -0.032 0.000 1.153 183 A CA 1.452 53.475 52.037 -0.023 0.000 0.692 183 A CB -0.806 18.192 19.000 -0.003 0.000 0.799 183 A HN 0.867 nan 8.150 nan 0.000 0.458 184 T N 0.808 115.347 114.554 -0.025 0.000 2.933 184 T HA 0.307 4.657 4.350 0.000 0.000 0.306 184 T C 1.112 175.788 174.700 -0.040 0.000 1.045 184 T CA 0.883 62.967 62.100 -0.026 0.000 1.143 184 T CB 0.365 69.221 68.868 -0.020 0.000 1.003 184 T HN 1.577 nan 8.240 nan 0.000 0.540 185 A N 2.522 125.320 122.820 -0.036 0.000 2.799 185 A HA -0.012 4.308 4.320 0.000 0.000 0.287 185 A C 1.711 179.260 177.584 -0.059 0.000 1.484 185 A CA 1.276 53.288 52.037 -0.042 0.000 0.813 185 A CB -2.181 16.794 19.000 -0.042 0.000 1.009 185 A HN 2.570 nan 8.150 nan 0.000 0.545 186 G N -2.618 106.144 108.800 -0.064 0.000 2.203 186 G HA2 -0.002 3.958 3.960 0.000 0.000 0.263 186 G HA3 -0.002 3.958 3.960 0.000 0.000 0.263 186 G C 1.739 176.547 174.900 -0.153 0.000 1.012 186 G CA 1.170 46.215 45.100 -0.092 0.000 0.749 186 G HN 2.298 nan 8.290 nan 0.000 0.512 187 G N 0.196 108.914 108.800 -0.137 0.000 2.625 187 G HA2 0.059 4.019 3.960 0.000 0.000 0.214 187 G HA3 0.059 4.019 3.960 0.000 0.000 0.214 187 G C 1.054 175.800 174.900 -0.256 0.000 1.132 187 G CA 1.032 46.021 45.100 -0.185 0.000 0.782 187 G HN 1.068 nan 8.290 nan 0.000 0.538 188 N N -0.957 117.623 118.700 -0.201 0.000 2.204 188 N HA 0.274 5.014 4.740 0.000 0.000 0.219 188 N C -0.003 175.458 175.510 -0.083 0.000 1.151 188 N CA -0.394 52.595 53.050 -0.100 0.000 0.867 188 N CB 0.224 38.679 38.487 -0.053 0.000 1.043 188 N HN 0.089 nan 8.380 nan 0.000 0.516 189 L N 1.160 122.166 121.223 -0.362 0.000 2.295 189 L HA 0.544 4.884 4.340 0.000 0.000 0.285 189 L C -1.058 175.464 176.870 -0.579 0.000 1.035 189 L CA -0.771 53.914 54.840 -0.258 0.000 0.806 189 L CB 0.661 42.613 42.059 -0.178 0.000 1.214 189 L HN 0.045 nan 8.230 nan 0.000 0.426 190 F N 0.189 120.127 119.950 -0.020 0.000 2.664 190 F HA 0.425 4.952 4.527 -0.000 0.000 0.317 190 F C -0.425 175.318 175.800 -0.096 0.000 1.108 190 F CA -0.962 57.017 58.000 -0.034 0.000 0.957 190 F CB 1.870 40.845 39.000 -0.042 0.000 1.365 190 F HN 0.302 nan 8.300 nan 0.000 0.475 191 D N 2.192 122.653 120.400 0.103 0.000 2.471 191 D HA 0.253 4.893 4.640 0.000 0.000 0.245 191 D C -0.993 175.183 176.300 -0.207 0.000 1.116 191 D CA -0.174 53.743 54.000 -0.137 0.000 0.853 191 D CB 2.112 42.800 40.800 -0.186 0.000 1.123 191 D HN 0.454 nan 8.370 nan 0.000 0.540 192 M N 3.453 122.885 119.600 -0.280 0.000 2.108 192 M HA 0.236 4.716 4.480 0.000 0.000 0.354 192 M C -1.465 174.651 176.300 -0.306 0.000 1.229 192 M CA -0.406 54.767 55.300 -0.211 0.000 1.081 192 M CB 0.457 32.950 32.600 -0.177 0.000 1.606 192 M HN 0.220 nan 8.290 nan 0.000 0.467 193 Y N 4.544 124.829 120.300 -0.025 0.000 2.335 193 Y HA 0.467 5.017 4.550 0.000 0.000 0.339 193 Y C -0.052 175.836 175.900 -0.020 0.000 0.987 193 Y CA -0.733 57.351 58.100 -0.028 0.000 1.140 193 Y CB 1.252 39.700 38.460 -0.021 0.000 1.173 193 Y HN 0.499 nan 8.280 nan 0.000 0.486 194 V N 0.663 120.616 119.914 0.064 0.000 2.417 194 V HA 0.454 4.574 4.120 0.000 0.000 0.291 194 V C -0.689 175.385 176.094 -0.034 0.000 1.024 194 V CA -0.873 61.418 62.300 -0.014 0.000 0.861 194 V CB 1.124 32.924 31.823 -0.040 0.000 0.985 194 V HN 0.805 nan 8.190 nan 0.000 0.436 195 H N 3.954 122.926 119.070 -0.164 0.000 2.742 195 H HA 0.682 5.238 4.556 0.000 0.000 0.302 195 H C -0.670 174.548 175.328 -0.184 0.000 1.069 195 H CA 0.030 55.996 56.048 -0.136 0.000 1.446 195 H CB 1.312 31.004 29.762 -0.117 0.000 1.462 195 H HN 0.735 nan 8.280 nan 0.000 0.499 196 V N 5.625 125.177 119.914 -0.603 0.000 2.540 196 V HA 0.463 4.583 4.120 0.000 0.000 0.302 196 V C -0.189 175.560 176.094 -0.575 0.000 1.035 196 V CA -0.619 61.385 62.300 -0.492 0.000 0.873 196 V CB 1.953 33.576 31.823 -0.334 0.000 0.992 196 V HN 0.949 nan 8.190 nan 0.000 0.428 197 T N 2.690 116.981 114.554 -0.439 0.000 2.923 197 T HA 0.410 4.760 4.350 0.000 0.000 0.311 197 T C -0.300 174.243 174.700 -0.262 0.000 1.183 197 T CA -0.287 61.639 62.100 -0.290 0.000 1.020 197 T CB 1.504 70.289 68.868 -0.138 0.000 1.165 197 T HN 0.476 nan 8.240 nan 0.000 0.482 198 Y N 0.952 121.213 120.300 -0.065 0.000 2.466 198 Y HA 0.050 4.600 4.550 0.000 0.000 0.272 198 Y C 2.556 178.444 175.900 -0.020 0.000 1.169 198 Y CA 0.129 58.203 58.100 -0.043 0.000 1.285 198 Y CB 0.214 38.647 38.460 -0.044 0.000 1.078 198 Y HN 0.756 nan 8.280 nan 0.000 0.523 199 S N -0.002 115.760 115.700 0.103 0.000 2.500 199 S HA 0.215 4.685 4.470 0.000 0.000 0.210 199 S C 1.243 175.881 174.600 0.064 0.000 1.101 199 S CA 0.476 58.723 58.200 0.078 0.000 1.272 199 S CB -1.063 62.177 63.200 0.066 0.000 1.071 199 S HN 0.584 nan 8.310 nan 0.000 0.397 200 G N -0.704 108.125 108.800 0.049 0.000 2.784 200 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 200 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 200 G C -0.528 174.398 174.900 0.043 0.000 1.156 200 G CA -0.426 44.699 45.100 0.043 0.000 0.757 200 G HN 0.874 nan 8.290 nan 0.000 0.642 201 T N 0.000 114.579 114.554 0.041 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.123 62.100 0.038 0.000 1.349 201 T CB 0.000 68.892 68.868 0.041 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658