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 3hie_1_A DATA FIRST_RESID 75 DATA SEQUENCE SNFLAEQYER DRKAIINCCF SRPXXXXGEP PNNYITHVRI IEDSKFPSSR DATA SEQUENCE PPPDSKLENK KKRLLILSAK PNNAKLIQIH KARENSDGSF QIGRTWQLTE DATA SEQUENCE LVRVEKDLEI SEGFILTXSK KYYWETNSAK ERTVFIKSLI TLYIQTFEGH DATA SEQUENCE VPELVNWDLS LFYLD 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 75 S HA 0.000 nan 4.470 nan 0.000 0.327 75 S C 0.000 174.651 174.600 0.084 0.000 1.055 75 S CA 0.000 58.255 58.200 0.091 0.000 1.107 75 S CB 0.000 63.240 63.200 0.067 0.000 0.593 76 N N 0.109 118.869 118.700 0.100 0.000 2.354 76 N HA 0.118 4.858 4.740 0.000 0.000 0.179 76 N C 1.570 177.148 175.510 0.115 0.000 1.021 76 N CA 1.059 54.160 53.050 0.085 0.000 0.887 76 N CB -0.140 38.394 38.487 0.078 0.000 0.974 76 N HN 0.405 nan 8.380 nan 0.000 0.437 77 F N 1.228 121.199 119.950 0.035 0.000 2.186 77 F HA -0.083 4.444 4.527 0.000 0.000 0.299 77 F C 1.776 177.613 175.800 0.062 0.000 1.090 77 F CA 0.733 58.760 58.000 0.045 0.000 1.307 77 F CB -0.168 38.856 39.000 0.040 0.000 1.019 77 F HN -0.028 nan 8.300 nan 0.000 0.489 78 L N 0.693 121.911 121.223 -0.008 0.000 2.056 78 L HA -0.015 4.325 4.340 0.000 0.000 0.207 78 L C 2.739 179.562 176.870 -0.080 0.000 1.078 78 L CA 1.878 56.667 54.840 -0.086 0.000 0.749 78 L CB -1.776 40.325 42.059 0.070 0.000 0.901 78 L HN 0.253 nan 8.230 nan 0.000 0.433 79 A N -1.013 121.787 122.820 -0.032 0.000 1.902 79 A HA -0.221 4.100 4.320 0.000 0.000 0.217 79 A C 2.239 179.837 177.584 0.023 0.000 1.181 79 A CA 1.694 53.730 52.037 -0.002 0.000 0.623 79 A CB -0.481 18.512 19.000 -0.013 0.000 0.818 79 A HN 0.478 nan 8.150 nan 0.000 0.443 80 E N -0.834 119.338 120.200 -0.047 0.000 2.072 80 E HA -0.227 4.123 4.350 0.000 0.000 0.191 80 E C 2.255 178.791 176.600 -0.108 0.000 0.985 80 E CA 1.251 57.616 56.400 -0.058 0.000 0.801 80 E CB -0.139 29.529 29.700 -0.054 0.000 0.750 80 E HN 0.801 nan 8.360 nan 0.000 0.452 81 Q N -0.186 119.455 119.800 -0.265 0.000 2.124 81 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 81 Q C 1.888 177.868 176.000 -0.034 0.000 0.977 81 Q CA 1.283 56.938 55.803 -0.246 0.000 0.850 81 Q CB -0.125 28.320 28.738 -0.488 0.000 0.901 81 Q HN 0.383 nan 8.270 nan 0.000 0.429 82 Y N 0.941 121.202 120.300 -0.066 0.000 2.200 82 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 82 Y C 2.087 178.038 175.900 0.084 0.000 1.137 82 Y CA 1.598 59.733 58.100 0.059 0.000 1.163 82 Y CB 0.203 38.664 38.460 0.001 0.000 0.988 82 Y HN 0.128 nan 8.280 nan 0.000 0.518 83 E N 0.262 120.557 120.200 0.160 0.000 2.106 83 E HA -0.174 4.176 4.350 0.000 0.000 0.192 83 E C 2.325 178.886 176.600 -0.066 0.000 0.984 83 E CA 0.813 57.247 56.400 0.057 0.000 0.806 83 E CB -0.246 29.490 29.700 0.060 0.000 0.750 83 E HN 0.472 nan 8.360 nan 0.000 0.458 84 R N 0.597 121.059 120.500 -0.064 0.000 2.070 84 R HA -0.141 4.199 4.340 0.000 0.000 0.233 84 R C 1.846 178.046 176.300 -0.167 0.000 1.137 84 R CA 1.606 57.653 56.100 -0.087 0.000 0.945 84 R CB -0.058 30.214 30.300 -0.047 0.000 0.845 84 R HN 0.103 nan 8.270 nan 0.000 0.430 85 D N -0.326 119.957 120.400 -0.194 0.000 2.117 85 D HA -0.187 4.453 4.640 0.000 0.000 0.197 85 D C 1.877 177.793 176.300 -0.640 0.000 0.987 85 D CA 1.029 54.805 54.000 -0.373 0.000 0.829 85 D CB -0.225 40.386 40.800 -0.316 0.000 0.961 85 D HN 0.201 nan 8.370 nan 0.000 0.460 86 R N 1.118 121.292 120.500 -0.542 0.000 2.080 86 R HA -0.154 4.187 4.340 0.000 0.000 0.236 86 R C 2.057 178.010 176.300 -0.578 0.000 1.137 86 R CA 1.509 57.246 56.100 -0.604 0.000 0.943 86 R CB 0.055 30.126 30.300 -0.382 0.000 0.846 86 R HN 0.048 nan 8.270 nan 0.000 0.431 87 K N -0.199 119.972 120.400 -0.383 0.000 2.063 87 K HA -0.114 4.206 4.320 0.000 0.000 0.208 87 K C 2.099 178.502 176.600 -0.328 0.000 1.048 87 K CA 1.566 57.674 56.287 -0.298 0.000 0.928 87 K CB -0.176 32.213 32.500 -0.185 0.000 0.713 87 K HN 0.282 nan 8.250 nan 0.000 0.442 88 A N 1.107 123.683 122.820 -0.405 0.000 1.930 88 A HA -0.134 4.187 4.320 0.000 0.000 0.217 88 A C 2.105 179.320 177.584 -0.615 0.000 1.175 88 A CA 1.253 53.008 52.037 -0.470 0.000 0.627 88 A CB -0.542 18.129 19.000 -0.548 0.000 0.815 88 A HN 0.183 nan 8.150 nan 0.000 0.443 89 I N -0.367 119.747 120.570 -0.760 0.000 2.179 89 I HA -0.253 3.917 4.170 0.000 0.000 0.242 89 I C 2.314 178.329 176.117 -0.171 0.000 1.088 89 I CA 1.281 62.268 61.300 -0.520 0.000 1.357 89 I CB -0.304 37.425 38.000 -0.453 0.000 1.051 89 I HN 0.305 nan 8.210 nan 0.000 0.409 90 I N 0.815 121.242 120.570 -0.238 0.000 2.163 90 I HA -0.352 3.818 4.170 0.000 0.000 0.243 90 I C 2.389 178.479 176.117 -0.046 0.000 1.085 90 I CA 1.828 63.086 61.300 -0.071 0.000 1.347 90 I CB -0.587 37.287 38.000 -0.210 0.000 1.044 90 I HN 0.350 nan 8.210 nan 0.000 0.408 91 N N 0.743 119.370 118.700 -0.122 0.000 2.036 91 N HA -0.206 4.534 4.740 0.000 0.000 0.195 91 N C 1.837 177.297 175.510 -0.084 0.000 1.037 91 N CA 2.229 55.224 53.050 -0.092 0.000 0.855 91 N CB -0.326 38.100 38.487 -0.101 0.000 1.033 91 N HN 0.327 nan 8.380 nan 0.000 0.423 92 C N -1.412 117.825 119.300 -0.105 0.000 2.450 92 C HA 0.121 4.581 4.460 0.000 0.000 0.279 92 C C 2.213 177.116 174.990 -0.145 0.000 1.335 92 C CA 0.443 59.410 59.018 -0.086 0.000 1.749 92 C CB -0.980 26.744 27.740 -0.027 0.000 1.963 92 C HN 0.728 nan 8.230 nan 0.000 0.501 93 C N -2.849 116.322 119.300 -0.215 0.000 3.931 93 C HA 0.371 4.831 4.460 0.000 0.000 0.378 93 C C 0.718 175.232 174.990 -0.795 0.000 1.554 93 C CA -0.251 58.460 59.018 -0.512 0.000 1.926 93 C CB -0.919 26.418 27.740 -0.672 0.000 2.837 93 C HN 0.503 nan 8.230 nan 0.000 0.701 94 F N 0.282 120.188 119.950 -0.074 0.000 2.810 94 F HA 0.314 4.841 4.527 0.000 0.000 0.353 94 F C 1.498 177.276 175.800 -0.036 0.000 1.227 94 F CA 0.108 58.084 58.000 -0.040 0.000 1.210 94 F CB 0.309 39.312 39.000 0.006 0.000 1.039 94 F HN 0.003 nan 8.300 nan 0.000 0.509 95 S N -0.650 115.070 115.700 0.034 0.000 2.830 95 S HA 0.337 4.807 4.470 0.000 0.000 0.249 95 S C 0.997 175.593 174.600 -0.006 0.000 1.084 95 S CA 0.056 58.265 58.200 0.014 0.000 0.852 95 S CB 0.443 63.635 63.200 -0.014 0.000 0.802 95 S HN 0.173 nan 8.310 nan 0.000 0.481 96 R N 0.948 121.428 120.500 -0.035 0.000 2.700 96 R HA 0.528 4.869 4.340 0.000 0.000 0.253 96 R C -2.607 173.670 176.300 -0.038 0.000 1.091 96 R CA -1.854 54.225 56.100 -0.035 0.000 1.104 96 R CB 0.388 30.660 30.300 -0.046 0.000 1.202 96 R HN 0.163 nan 8.270 nan 0.000 0.532 103 E N 1.006 121.204 120.200 -0.003 0.000 2.302 103 E HA 0.463 4.813 4.350 0.000 0.000 0.255 103 E C -2.432 174.171 176.600 0.006 0.000 1.099 103 E CA -1.691 54.711 56.400 0.003 0.000 0.929 103 E CB 0.672 30.377 29.700 0.009 0.000 1.203 103 E HN 0.009 nan 8.360 nan 0.000 0.459 104 P HA -0.010 nan 4.420 nan 0.000 0.266 104 P C -2.345 174.975 177.300 0.033 0.000 1.180 104 P CA -0.445 62.667 63.100 0.020 0.000 0.765 104 P CB -0.565 31.150 31.700 0.025 0.000 0.806 105 P HA 0.081 nan 4.420 nan 0.000 0.272 105 P C -0.257 177.130 177.300 0.146 0.000 1.240 105 P CA -0.043 63.098 63.100 0.069 0.000 0.791 105 P CB 0.518 32.257 31.700 0.066 0.000 0.978 106 N N 0.396 119.248 118.700 0.255 0.000 2.399 106 N HA 0.109 4.849 4.740 0.000 0.000 0.250 106 N C -0.133 175.548 175.510 0.285 0.000 1.272 106 N CA 0.119 53.351 53.050 0.303 0.000 0.928 106 N CB -0.346 38.414 38.487 0.455 0.000 1.158 106 N HN 0.380 nan 8.380 nan 0.000 0.463 107 N N -0.085 118.688 118.700 0.122 0.000 2.426 107 N HA 0.113 4.853 4.740 0.000 0.000 0.275 107 N C -0.960 174.475 175.510 -0.126 0.000 1.019 107 N CA -0.546 52.527 53.050 0.037 0.000 0.941 107 N CB 0.811 39.315 38.487 0.029 0.000 1.123 107 N HN 0.501 nan 8.380 nan 0.000 0.486 108 Y N 2.688 122.747 120.300 -0.402 0.000 2.597 108 Y HA 0.071 4.621 4.550 0.001 0.000 0.336 108 Y C 0.418 176.179 175.900 -0.231 0.000 1.216 108 Y CA 0.370 58.137 58.100 -0.554 0.000 1.463 108 Y CB 0.459 38.611 38.460 -0.512 0.000 1.303 108 Y HN 0.541 nan 8.280 nan 0.000 0.576 109 I N 2.065 122.184 120.570 -0.752 0.000 3.570 109 I HA 0.149 4.319 4.170 0.000 0.000 0.270 109 I C 0.473 176.176 176.117 -0.689 0.000 1.162 109 I CA 0.375 61.380 61.300 -0.492 0.000 1.413 109 I CB 0.779 38.612 38.000 -0.279 0.000 1.437 109 I HN 0.652 nan 8.210 nan 0.000 0.457 110 T N -0.396 113.618 114.554 -0.901 0.000 2.700 110 T HA 0.364 4.714 4.350 0.000 0.000 0.307 110 T C -1.989 172.629 174.700 -0.137 0.000 1.580 110 T CA -0.503 61.347 62.100 -0.418 0.000 0.992 110 T CB 1.315 70.148 68.868 -0.059 0.000 1.577 110 T HN 0.442 nan 8.240 nan 0.000 0.496 111 H N -0.917 118.216 119.070 0.105 0.000 2.990 111 H HA 0.856 5.413 4.556 0.000 0.000 0.336 111 H C -2.035 173.374 175.328 0.136 0.000 1.306 111 H CA -0.792 55.323 56.048 0.111 0.000 1.118 111 H CB 1.134 30.950 29.762 0.090 0.000 1.856 111 H HN 0.620 nan 8.280 nan 0.000 0.538 112 V N 0.978 120.865 119.914 -0.046 0.000 3.012 112 V HA 0.438 4.558 4.120 0.000 0.000 0.307 112 V C -0.787 175.296 176.094 -0.018 0.000 1.166 112 V CA -0.875 61.355 62.300 -0.117 0.000 0.974 112 V CB 2.324 33.921 31.823 -0.377 0.000 1.040 112 V HN 0.831 nan 8.190 nan 0.000 0.428 113 R N 5.085 125.623 120.500 0.063 0.000 2.340 113 R HA 0.601 4.941 4.340 0.000 0.000 0.300 113 R C -0.454 175.850 176.300 0.006 0.000 1.069 113 R CA -0.112 56.024 56.100 0.060 0.000 0.984 113 R CB 0.969 31.334 30.300 0.108 0.000 1.003 113 R HN 0.755 nan 8.270 nan 0.000 0.459 114 I N -0.695 119.858 120.570 -0.028 0.000 2.934 114 I HA 0.567 4.737 4.170 0.000 0.000 0.306 114 I C -0.597 175.545 176.117 0.041 0.000 1.110 114 I CA -1.287 60.003 61.300 -0.017 0.000 1.019 114 I CB 2.002 39.890 38.000 -0.186 0.000 1.227 114 I HN 0.386 nan 8.210 nan 0.000 0.434 115 I N 2.370 123.011 120.570 0.118 0.000 2.378 115 I HA 0.402 4.572 4.170 0.000 0.000 0.291 115 I C -0.344 175.937 176.117 0.274 0.000 0.992 115 I CA -0.255 61.141 61.300 0.159 0.000 1.154 115 I CB 1.755 39.846 38.000 0.152 0.000 1.315 115 I HN 0.687 nan 8.210 nan 0.000 0.448 116 E N 5.521 125.891 120.200 0.283 0.000 2.171 116 E HA 0.192 4.542 4.350 0.000 0.000 0.271 116 E C -1.395 175.355 176.600 0.250 0.000 0.916 116 E CA -0.690 55.944 56.400 0.390 0.000 0.774 116 E CB 1.535 31.508 29.700 0.455 0.000 1.128 116 E HN 0.457 nan 8.360 nan 0.000 0.403 117 D N 2.945 123.483 120.400 0.231 0.000 2.373 117 D HA 0.131 4.772 4.640 0.000 0.000 0.227 117 D C 0.184 176.570 176.300 0.142 0.000 1.091 117 D CA -0.170 53.943 54.000 0.188 0.000 0.840 117 D CB 1.540 42.472 40.800 0.219 0.000 1.060 117 D HN 0.389 nan 8.370 nan 0.000 0.502 118 S N 3.295 119.056 115.700 0.101 0.000 2.399 118 S HA -0.171 4.300 4.470 0.000 0.000 0.231 118 S C 1.644 176.217 174.600 -0.045 0.000 1.022 118 S CA 0.927 59.155 58.200 0.047 0.000 0.983 118 S CB 0.210 63.433 63.200 0.038 0.000 0.803 118 S HN 0.559 nan 8.310 nan 0.000 0.480 119 K N 0.029 120.363 120.400 -0.109 0.000 2.243 119 K HA 0.079 4.399 4.320 0.000 0.000 0.201 119 K C -0.614 175.557 176.600 -0.713 0.000 1.051 119 K CA 0.646 56.685 56.287 -0.414 0.000 0.970 119 K CB 0.174 32.375 32.500 -0.498 0.000 0.755 119 K HN 0.281 nan 8.250 nan 0.000 0.465 120 F N 1.130 121.059 119.950 -0.035 0.000 2.550 120 F HA 0.312 4.839 4.527 0.000 0.000 0.348 120 F C -2.050 173.703 175.800 -0.079 0.000 1.219 120 F CA -1.935 56.018 58.000 -0.078 0.000 1.203 120 F CB 1.867 40.795 39.000 -0.120 0.000 1.436 120 F HN -0.032 nan 8.300 nan 0.000 0.541 121 P HA 0.013 nan 4.420 nan 0.000 0.239 121 P C 0.891 178.133 177.300 -0.098 0.000 1.188 121 P CA 0.618 63.713 63.100 -0.009 0.000 0.794 121 P CB 0.577 32.276 31.700 -0.001 0.000 0.937 122 S N -1.920 113.731 115.700 -0.081 0.000 2.701 122 S HA 0.322 4.792 4.470 0.000 0.000 0.242 122 S C 0.542 175.109 174.600 -0.056 0.000 1.025 122 S CA -0.181 57.945 58.200 -0.123 0.000 1.016 122 S CB -0.402 62.703 63.200 -0.158 0.000 0.977 122 S HN 0.196 nan 8.310 nan 0.000 0.546 123 S N 0.617 116.278 115.700 -0.064 0.000 2.656 123 S HA 0.566 5.036 4.470 0.000 0.000 0.273 123 S C -0.869 173.394 174.600 -0.562 0.000 1.168 123 S CA -1.096 57.014 58.200 -0.150 0.000 0.817 123 S CB 1.196 64.346 63.200 -0.083 0.000 1.146 123 S HN 0.338 nan 8.310 nan 0.000 0.475 124 R N 1.302 121.403 120.500 -0.665 0.000 2.458 124 R HA 0.271 4.612 4.340 0.000 0.000 0.303 124 R C -2.530 173.369 176.300 -0.667 0.000 1.013 124 R CA -1.035 54.502 56.100 -0.939 0.000 1.026 124 R CB -0.367 29.674 30.300 -0.433 0.000 0.948 124 R HN 0.391 nan 8.270 nan 0.000 0.417 125 P HA 0.131 nan 4.420 nan 0.000 0.271 125 P C -2.455 174.483 177.300 -0.603 0.000 1.218 125 P CA -1.136 61.534 63.100 -0.716 0.000 0.780 125 P CB 0.333 31.826 31.700 -0.345 0.000 0.901 126 P HA -0.007 nan 4.420 nan 0.000 0.265 126 P C -1.655 175.501 177.300 -0.241 0.000 1.187 126 P CA -0.841 62.017 63.100 -0.404 0.000 0.766 126 P CB -0.441 31.034 31.700 -0.375 0.000 0.820 127 P HA -0.155 nan 4.420 nan 0.000 0.228 127 P C 0.390 177.656 177.300 -0.057 0.000 1.151 127 P CA 1.375 64.424 63.100 -0.083 0.000 0.770 127 P CB -0.003 31.662 31.700 -0.058 0.000 0.786 128 D N -1.897 118.463 120.400 -0.067 0.000 2.368 128 D HA 0.031 4.671 4.640 0.000 0.000 0.218 128 D C 0.301 176.596 176.300 -0.009 0.000 1.112 128 D CA -0.318 53.665 54.000 -0.028 0.000 0.834 128 D CB -0.458 40.329 40.800 -0.021 0.000 0.953 128 D HN -0.086 nan 8.370 nan 0.000 0.505 129 S N 0.655 116.343 115.700 -0.021 0.000 2.546 129 S HA 0.017 4.487 4.470 0.000 0.000 0.290 129 S C 0.392 175.029 174.600 0.062 0.000 1.290 129 S CA -0.343 57.889 58.200 0.052 0.000 1.069 129 S CB 0.379 63.617 63.200 0.063 0.000 0.846 129 S HN 0.076 nan 8.310 nan 0.000 0.495 130 K N 3.680 124.126 120.400 0.077 0.000 2.382 130 K HA 0.059 4.380 4.320 0.000 0.000 0.275 130 K C 1.081 177.716 176.600 0.058 0.000 1.009 130 K CA -0.538 55.783 56.287 0.057 0.000 0.970 130 K CB 0.345 32.876 32.500 0.051 0.000 0.934 130 K HN 0.510 nan 8.250 nan 0.000 0.479 131 L N 3.647 124.898 121.223 0.046 0.000 2.129 131 L HA -0.231 4.110 4.340 0.000 0.000 0.212 131 L C 2.115 179.014 176.870 0.049 0.000 1.087 131 L CA 1.843 56.711 54.840 0.046 0.000 0.757 131 L CB -0.667 41.414 42.059 0.036 0.000 0.896 131 L HN 0.763 nan 8.230 nan 0.000 0.434 132 E N -2.180 118.047 120.200 0.044 0.000 2.338 132 E HA -0.191 4.159 4.350 0.000 0.000 0.197 132 E C 1.223 177.851 176.600 0.047 0.000 1.007 132 E CA 0.990 57.414 56.400 0.039 0.000 0.849 132 E CB -0.461 29.257 29.700 0.030 0.000 0.774 132 E HN 0.555 nan 8.360 nan 0.000 0.506 133 N N 1.014 119.751 118.700 0.063 0.000 2.416 133 N HA -0.017 4.724 4.740 0.000 0.000 0.177 133 N C -0.048 175.518 175.510 0.092 0.000 1.036 133 N CA 0.628 53.724 53.050 0.077 0.000 0.901 133 N CB 0.183 38.736 38.487 0.111 0.000 0.976 133 N HN 0.081 nan 8.380 nan 0.000 0.444 134 K N 1.994 122.447 120.400 0.088 0.000 2.285 134 K HA 0.208 4.528 4.320 0.000 0.000 0.286 134 K C 0.087 176.739 176.600 0.087 0.000 1.072 134 K CA -0.086 56.260 56.287 0.099 0.000 0.913 134 K CB 1.121 33.675 32.500 0.090 0.000 1.067 134 K HN -0.133 nan 8.250 nan 0.000 0.479 135 K N 2.473 122.935 120.400 0.103 0.000 2.221 135 K HA 0.326 4.646 4.320 0.000 0.000 0.258 135 K C -0.249 176.401 176.600 0.084 0.000 0.944 135 K CA -0.991 55.347 56.287 0.085 0.000 0.823 135 K CB 1.992 34.549 32.500 0.094 0.000 1.113 135 K HN 0.256 nan 8.250 nan 0.000 0.431 136 K N 2.648 123.079 120.400 0.052 0.000 2.297 136 K HA 0.230 4.550 4.320 0.000 0.000 0.286 136 K C 0.061 176.672 176.600 0.018 0.000 1.053 136 K CA -0.148 56.161 56.287 0.037 0.000 0.940 136 K CB 0.603 33.114 32.500 0.019 0.000 1.019 136 K HN 0.308 nan 8.250 nan 0.000 0.475 137 R N 2.217 122.721 120.500 0.006 0.000 3.003 137 R HA 0.611 4.951 4.340 0.000 0.000 0.251 137 R C -1.146 175.132 176.300 -0.037 0.000 1.265 137 R CA -1.042 55.044 56.100 -0.023 0.000 1.026 137 R CB 0.520 30.789 30.300 -0.051 0.000 1.307 137 R HN 0.358 nan 8.270 nan 0.000 0.475 138 L N 0.360 121.554 121.223 -0.047 0.000 2.434 138 L HA 0.479 4.820 4.340 0.000 0.000 0.260 138 L C -1.282 175.528 176.870 -0.100 0.000 0.983 138 L CA -0.673 54.148 54.840 -0.032 0.000 0.820 138 L CB 1.774 43.887 42.059 0.091 0.000 1.361 138 L HN 0.178 nan 8.230 nan 0.000 0.410 139 L N 2.850 123.978 121.223 -0.159 0.000 2.322 139 L HA 0.660 5.001 4.340 0.000 0.000 0.281 139 L C -0.737 176.162 176.870 0.048 0.000 1.014 139 L CA -0.183 54.567 54.840 -0.149 0.000 0.815 139 L CB 1.549 43.365 42.059 -0.406 0.000 1.247 139 L HN 0.373 nan 8.230 nan 0.000 0.421 140 I N 4.194 124.877 120.570 0.188 0.000 2.545 140 I HA 0.466 4.636 4.170 0.000 0.000 0.292 140 I C -0.874 175.378 176.117 0.225 0.000 1.040 140 I CA -0.526 60.926 61.300 0.254 0.000 1.068 140 I CB 1.976 40.198 38.000 0.370 0.000 1.251 140 I HN 0.261 nan 8.210 nan 0.000 0.424 141 L N 4.993 126.264 121.223 0.081 0.000 2.322 141 L HA 0.734 5.074 4.340 0.000 0.000 0.281 141 L C -0.070 176.720 176.870 -0.134 0.000 1.014 141 L CA -0.325 54.510 54.840 -0.008 0.000 0.815 141 L CB 1.753 43.791 42.059 -0.035 0.000 1.247 141 L HN 0.765 nan 8.230 nan 0.000 0.421 142 S N 1.758 117.431 115.700 -0.044 0.000 2.651 142 S HA 0.941 5.411 4.470 0.000 0.000 0.279 142 S C -1.012 173.592 174.600 0.007 0.000 1.148 142 S CA -0.680 57.481 58.200 -0.066 0.000 0.837 142 S CB 2.371 65.614 63.200 0.072 0.000 1.138 142 S HN 0.770 nan 8.310 nan 0.000 0.478 143 A N 1.040 123.864 122.820 0.008 0.000 2.414 143 A HA 0.799 5.119 4.320 0.000 0.000 0.306 143 A C -0.699 176.919 177.584 0.058 0.000 1.054 143 A CA -0.879 51.170 52.037 0.020 0.000 0.724 143 A CB 1.143 20.133 19.000 -0.016 0.000 1.267 143 A HN 0.787 nan 8.150 nan 0.000 0.418 144 K N 2.329 122.760 120.400 0.053 0.000 2.484 144 K HA 0.194 4.514 4.320 0.000 0.000 0.280 144 K C -1.784 174.841 176.600 0.042 0.000 1.013 144 K CA -0.985 55.336 56.287 0.056 0.000 1.029 144 K CB 0.571 33.092 32.500 0.035 0.000 0.902 144 K HN 0.372 nan 8.250 nan 0.000 0.481 145 P HA -0.159 nan 4.420 nan 0.000 0.218 145 P C -0.320 176.995 177.300 0.024 0.000 1.148 145 P CA 1.430 64.555 63.100 0.041 0.000 0.822 145 P CB 0.140 31.866 31.700 0.045 0.000 0.784 146 N N -1.995 116.716 118.700 0.019 0.000 2.395 146 N HA -0.036 4.704 4.740 0.000 0.000 0.175 146 N C 0.411 175.923 175.510 0.003 0.000 1.029 146 N CA 0.407 53.463 53.050 0.011 0.000 0.897 146 N CB -0.433 38.059 38.487 0.009 0.000 0.991 146 N HN 0.008 nan 8.380 nan 0.000 0.441 147 N N -0.007 118.693 118.700 0.001 0.000 2.577 147 N HA 0.354 5.095 4.740 0.000 0.000 0.275 147 N C -0.377 175.123 175.510 -0.017 0.000 1.091 147 N CA -0.392 52.651 53.050 -0.011 0.000 0.843 147 N CB 1.338 39.815 38.487 -0.018 0.000 1.295 147 N HN 0.116 nan 8.380 nan 0.000 0.530 148 A N 3.104 125.913 122.820 -0.018 0.000 2.225 148 A HA -0.042 4.278 4.320 0.000 0.000 0.215 148 A C 1.432 178.990 177.584 -0.042 0.000 1.164 148 A CA 1.130 53.153 52.037 -0.023 0.000 0.710 148 A CB -0.045 18.944 19.000 -0.018 0.000 0.780 148 A HN 0.644 nan 8.150 nan 0.000 0.473 149 K N -0.839 119.528 120.400 -0.055 0.000 2.358 149 K HA 0.335 4.655 4.320 0.000 0.000 0.200 149 K C -0.513 176.019 176.600 -0.112 0.000 1.030 149 K CA -0.069 56.163 56.287 -0.090 0.000 1.097 149 K CB 0.329 32.772 32.500 -0.096 0.000 0.862 149 K HN 0.335 nan 8.250 nan 0.000 0.534 150 L N 2.854 124.031 121.223 -0.076 0.000 2.283 150 L HA 0.417 4.757 4.340 0.000 0.000 0.281 150 L C -0.529 176.312 176.870 -0.048 0.000 1.033 150 L CA -0.406 54.392 54.840 -0.070 0.000 0.848 150 L CB 0.788 42.823 42.059 -0.040 0.000 1.226 150 L HN -0.027 nan 8.230 nan 0.000 0.429 151 I N 2.815 123.344 120.570 -0.068 0.000 2.525 151 I HA 0.390 4.561 4.170 0.000 0.000 0.301 151 I C -0.238 175.861 176.117 -0.031 0.000 0.992 151 I CA -0.659 60.612 61.300 -0.049 0.000 1.162 151 I CB 2.062 40.018 38.000 -0.074 0.000 1.332 151 I HN 0.576 nan 8.210 nan 0.000 0.458 152 Q N 4.502 124.281 119.800 -0.035 0.000 2.387 152 Q HA 0.654 4.994 4.340 0.000 0.000 0.273 152 Q C -1.198 174.665 176.000 -0.228 0.000 1.089 152 Q CA -0.828 54.914 55.803 -0.102 0.000 0.824 152 Q CB 3.481 32.159 28.738 -0.101 0.000 1.367 152 Q HN 0.492 nan 8.270 nan 0.000 0.443 153 I N 1.885 122.358 120.570 -0.161 0.000 2.441 153 I HA 0.373 4.543 4.170 0.000 0.000 0.295 153 I C -0.512 175.553 176.117 -0.088 0.000 0.994 153 I CA -0.742 60.526 61.300 -0.052 0.000 1.144 153 I CB 1.035 39.130 38.000 0.157 0.000 1.314 153 I HN 0.421 nan 8.210 nan 0.000 0.445 154 H N 4.648 123.905 119.070 0.311 0.000 2.622 154 H HA 0.432 4.989 4.556 0.001 0.000 0.363 154 H C -1.031 174.435 175.328 0.229 0.000 1.151 154 H CA -0.970 55.230 56.048 0.254 0.000 1.184 154 H CB 2.489 32.383 29.762 0.220 0.000 1.643 154 H HN 0.435 nan 8.280 nan 0.000 0.531 155 K N 1.364 121.945 120.400 0.301 0.000 2.182 155 K HA 0.684 5.004 4.320 0.000 0.000 0.262 155 K C -1.102 175.566 176.600 0.114 0.000 0.957 155 K CA -0.533 55.850 56.287 0.160 0.000 0.842 155 K CB 1.193 33.802 32.500 0.183 0.000 1.099 155 K HN 0.750 nan 8.250 nan 0.000 0.438 156 A N 3.356 126.225 122.820 0.081 0.000 2.530 156 A HA 0.766 5.086 4.320 0.000 0.000 0.288 156 A C -1.530 176.083 177.584 0.049 0.000 1.172 156 A CA -1.007 51.079 52.037 0.081 0.000 0.733 156 A CB 1.381 20.462 19.000 0.134 0.000 1.320 156 A HN 0.900 nan 8.150 nan 0.000 0.419 157 R N 0.602 121.117 120.500 0.026 0.000 2.584 157 R HA 0.541 4.881 4.340 0.000 0.000 0.276 157 R C -1.246 174.939 176.300 -0.193 0.000 1.046 157 R CA -0.509 55.560 56.100 -0.051 0.000 0.906 157 R CB 1.525 31.803 30.300 -0.038 0.000 1.215 157 R HN 0.748 nan 8.270 nan 0.000 0.449 158 E N 2.966 122.937 120.200 -0.383 0.000 2.259 158 E HA 0.117 4.467 4.350 0.000 0.000 0.281 158 E C -0.695 175.675 176.600 -0.383 0.000 1.037 158 E CA -0.624 55.328 56.400 -0.746 0.000 0.854 158 E CB 0.766 29.903 29.700 -0.939 0.000 1.051 158 E HN 0.469 nan 8.360 nan 0.000 0.409 159 N N 1.656 120.164 118.700 -0.320 0.000 2.467 159 N HA -0.050 4.691 4.740 0.000 0.000 0.262 159 N C 1.055 176.479 175.510 -0.143 0.000 1.234 159 N CA 0.273 53.221 53.050 -0.170 0.000 0.952 159 N CB 1.373 39.794 38.487 -0.111 0.000 1.158 159 N HN 0.591 nan 8.380 nan 0.000 0.463 160 S N 0.074 115.720 115.700 -0.089 0.000 2.420 160 S HA -0.189 4.281 4.470 0.000 0.000 0.237 160 S C 0.710 175.277 174.600 -0.055 0.000 1.023 160 S CA 1.281 59.442 58.200 -0.064 0.000 0.991 160 S CB -0.213 62.963 63.200 -0.041 0.000 0.792 160 S HN 0.606 nan 8.310 nan 0.000 0.488 161 D N 0.808 121.176 120.400 -0.054 0.000 2.347 161 D HA 0.222 4.863 4.640 0.000 0.000 0.213 161 D C 1.576 177.855 176.300 -0.034 0.000 0.985 161 D CA 0.811 54.789 54.000 -0.036 0.000 0.879 161 D CB -0.667 40.117 40.800 -0.026 0.000 0.919 161 D HN 0.692 nan 8.370 nan 0.000 0.526 162 G N 0.676 109.435 108.800 -0.068 0.000 2.179 162 G HA2 -0.250 3.711 3.960 0.000 0.000 0.220 162 G HA3 -0.250 3.711 3.960 0.000 0.000 0.220 162 G C 0.408 175.306 174.900 -0.003 0.000 0.990 162 G CA 0.272 45.341 45.100 -0.052 0.000 0.646 162 G HN 0.596 nan 8.290 nan 0.000 0.517 163 S N -0.290 115.398 115.700 -0.019 0.000 2.652 163 S HA 0.824 5.294 4.470 0.000 0.000 0.270 163 S C -0.212 174.392 174.600 0.007 0.000 1.243 163 S CA -0.621 57.627 58.200 0.079 0.000 0.999 163 S CB 1.664 64.883 63.200 0.033 0.000 0.973 163 S HN 0.383 nan 8.310 nan 0.000 0.544 164 F N 0.596 120.512 119.950 -0.057 0.000 2.538 164 F HA 0.572 5.099 4.527 0.000 0.000 0.325 164 F C 0.337 176.097 175.800 -0.067 0.000 1.066 164 F CA -0.794 57.171 58.000 -0.060 0.000 0.946 164 F CB 2.079 41.036 39.000 -0.070 0.000 1.199 164 F HN 0.729 nan 8.300 nan 0.000 0.473 165 Q N 1.806 121.665 119.800 0.098 0.000 2.353 165 Q HA 0.562 4.902 4.340 0.000 0.000 0.275 165 Q C -1.812 174.195 176.000 0.011 0.000 1.029 165 Q CA -0.852 54.964 55.803 0.021 0.000 0.848 165 Q CB 2.570 31.302 28.738 -0.011 0.000 1.390 165 Q HN 0.650 nan 8.270 nan 0.000 0.401 166 I N 2.139 122.689 120.570 -0.033 0.000 2.342 166 I HA 0.305 4.475 4.170 0.000 0.000 0.291 166 I C 0.859 176.962 176.117 -0.023 0.000 1.010 166 I CA -0.186 61.099 61.300 -0.026 0.000 1.308 166 I CB 1.341 39.281 38.000 -0.100 0.000 1.400 166 I HN 1.055 nan 8.210 nan 0.000 0.488 167 G N 6.162 114.962 108.800 -0.001 0.000 2.939 167 G HA2 0.157 4.117 3.960 0.000 0.000 0.216 167 G HA3 0.157 4.117 3.960 0.000 0.000 0.216 167 G C 0.555 175.424 174.900 -0.052 0.000 1.125 167 G CA 0.075 45.167 45.100 -0.014 0.000 0.766 167 G HN 0.407 nan 8.290 nan 0.000 0.541 168 R N -0.315 120.135 120.500 -0.084 0.000 2.604 168 R HA 0.480 4.820 4.340 0.000 0.000 0.261 168 R C -1.826 174.286 176.300 -0.313 0.000 1.080 168 R CA -0.190 55.741 56.100 -0.282 0.000 0.917 168 R CB 1.436 31.487 30.300 -0.415 0.000 1.252 168 R HN 0.036 nan 8.270 nan 0.000 0.456 169 T N 2.795 117.079 114.554 -0.450 0.000 2.886 169 T HA 0.642 4.992 4.350 0.000 0.000 0.292 169 T C -0.981 173.470 174.700 -0.415 0.000 1.012 169 T CA -0.512 61.446 62.100 -0.235 0.000 0.982 169 T CB 1.257 70.159 68.868 0.057 0.000 1.018 169 T HN 0.273 nan 8.240 nan 0.000 0.451 170 W N 1.702 122.992 121.300 -0.017 0.000 2.864 170 W HA 0.401 5.061 4.660 0.000 0.000 0.343 170 W C -0.223 176.279 176.519 -0.028 0.000 1.109 170 W CA -0.979 56.366 57.345 -0.000 0.000 1.192 170 W CB 1.514 30.981 29.460 0.011 0.000 1.426 170 W HN 0.385 nan 8.180 nan 0.000 0.529 171 Q N 2.044 121.982 119.800 0.231 0.000 2.327 171 Q HA 0.064 4.405 4.340 0.000 0.000 0.254 171 Q C 0.862 176.939 176.000 0.127 0.000 0.952 171 Q CA -0.420 55.458 55.803 0.124 0.000 0.884 171 Q CB 1.243 30.030 28.738 0.082 0.000 1.224 171 Q HN 0.469 nan 8.270 nan 0.000 0.422 172 L N 3.311 124.570 121.223 0.059 0.000 2.191 172 L HA -0.186 4.154 4.340 0.000 0.000 0.212 172 L C 1.951 178.866 176.870 0.075 0.000 1.103 172 L CA 2.465 57.340 54.840 0.060 0.000 0.769 172 L CB -0.899 41.155 42.059 -0.008 0.000 0.908 172 L HN 0.903 nan 8.230 nan 0.000 0.438 173 T N -4.096 110.463 114.554 0.008 0.000 2.946 173 T HA -0.197 4.154 4.350 0.000 0.000 0.271 173 T C 1.560 176.325 174.700 0.108 0.000 1.104 173 T CA 1.494 63.603 62.100 0.016 0.000 1.114 173 T CB -0.543 68.306 68.868 -0.032 0.000 0.867 173 T HN 0.540 nan 8.240 nan 0.000 0.513 174 E N 0.180 120.458 120.200 0.130 0.000 2.358 174 E HA 0.157 4.507 4.350 0.000 0.000 0.195 174 E C 0.315 176.997 176.600 0.136 0.000 1.010 174 E CA -0.236 56.253 56.400 0.149 0.000 0.856 174 E CB -0.058 29.767 29.700 0.209 0.000 0.795 174 E HN 0.370 nan 8.360 nan 0.000 0.504 175 L N 1.396 122.708 121.223 0.148 0.000 2.433 175 L HA -0.019 4.321 4.340 0.000 0.000 0.275 175 L C 0.698 177.617 176.870 0.082 0.000 1.128 175 L CA 0.226 55.127 54.840 0.102 0.000 0.875 175 L CB 1.274 43.403 42.059 0.116 0.000 1.171 175 L HN -0.085 nan 8.230 nan 0.000 0.463 176 V N 2.231 122.169 119.914 0.039 0.000 3.645 176 V HA 0.476 4.597 4.120 0.000 0.000 0.275 176 V C 0.558 176.637 176.094 -0.024 0.000 1.356 176 V CA -0.090 62.219 62.300 0.015 0.000 1.051 176 V CB -0.331 31.514 31.823 0.038 0.000 0.828 176 V HN 0.826 nan 8.190 nan 0.000 0.441 177 R N -0.243 120.246 120.500 -0.020 0.000 2.594 177 R HA 0.705 5.045 4.340 0.000 0.000 0.265 177 R C -2.416 173.887 176.300 0.005 0.000 1.070 177 R CA -0.388 55.703 56.100 -0.016 0.000 0.909 177 R CB 2.732 33.036 30.300 0.007 0.000 1.243 177 R HN 0.052 nan 8.270 nan 0.000 0.455 178 V N 3.689 123.608 119.914 0.008 0.000 2.524 178 V HA 0.374 4.494 4.120 0.000 0.000 0.297 178 V C -1.167 174.962 176.094 0.058 0.000 1.035 178 V CA -0.678 61.649 62.300 0.045 0.000 0.867 178 V CB 1.707 33.530 31.823 0.001 0.000 1.004 178 V HN 0.834 nan 8.190 nan 0.000 0.426 179 E N 3.948 124.206 120.200 0.097 0.000 2.244 179 E HA 0.521 4.871 4.350 0.000 0.000 0.260 179 E C -1.212 175.457 176.600 0.116 0.000 0.884 179 E CA -0.970 55.481 56.400 0.085 0.000 0.777 179 E CB 2.431 32.173 29.700 0.069 0.000 1.197 179 E HN 0.446 nan 8.360 nan 0.000 0.416 180 K N 1.871 122.326 120.400 0.092 0.000 2.326 180 K HA 0.046 4.367 4.320 0.000 0.000 0.275 180 K C -0.133 176.526 176.600 0.099 0.000 1.018 180 K CA -0.363 55.987 56.287 0.105 0.000 0.962 180 K CB 0.623 33.159 32.500 0.061 0.000 0.953 180 K HN 0.503 nan 8.250 nan 0.000 0.475 181 D N 3.078 123.547 120.400 0.116 0.000 2.371 181 D HA -0.035 4.605 4.640 0.000 0.000 0.256 181 D C 0.615 176.970 176.300 0.092 0.000 1.193 181 D CA -0.165 53.910 54.000 0.125 0.000 0.881 181 D CB 0.909 41.819 40.800 0.183 0.000 1.143 181 D HN 0.205 nan 8.370 nan 0.000 0.473 182 L N 3.789 125.056 121.223 0.073 0.000 2.478 182 L HA 0.023 4.363 4.340 0.000 0.000 0.223 182 L C 1.784 178.682 176.870 0.047 0.000 1.140 182 L CA 1.186 56.057 54.840 0.051 0.000 0.842 182 L CB -0.398 41.685 42.059 0.040 0.000 0.953 182 L HN 0.545 nan 8.230 nan 0.000 0.452 183 E N -1.610 118.624 120.200 0.055 0.000 2.453 183 E HA 0.218 4.569 4.350 0.000 0.000 0.211 183 E C 0.039 176.671 176.600 0.054 0.000 0.897 183 E CA -0.051 56.376 56.400 0.044 0.000 1.063 183 E CB 1.123 30.843 29.700 0.032 0.000 1.080 183 E HN 0.114 nan 8.360 nan 0.000 0.512 184 I N 2.435 123.053 120.570 0.081 0.000 2.359 184 I HA 0.063 4.234 4.170 0.000 0.000 0.284 184 I C 1.202 177.380 176.117 0.102 0.000 1.018 184 I CA -0.042 61.315 61.300 0.095 0.000 1.173 184 I CB 1.249 39.328 38.000 0.132 0.000 1.326 184 I HN -0.025 nan 8.210 nan 0.000 0.462 185 S N 3.470 119.219 115.700 0.081 0.000 2.547 185 S HA -0.074 4.397 4.470 0.000 0.000 0.235 185 S C 0.980 175.637 174.600 0.095 0.000 0.980 185 S CA 0.612 58.858 58.200 0.076 0.000 0.941 185 S CB -0.125 63.109 63.200 0.056 0.000 0.763 185 S HN 0.649 nan 8.310 nan 0.000 0.532 186 E N 1.169 121.438 120.200 0.116 0.000 2.452 186 E HA 0.302 4.652 4.350 0.000 0.000 0.197 186 E C 0.985 177.696 176.600 0.186 0.000 1.022 186 E CA 0.304 56.790 56.400 0.143 0.000 0.890 186 E CB 0.168 29.947 29.700 0.132 0.000 0.918 186 E HN 0.584 nan 8.360 nan 0.000 0.496 187 G N 0.700 109.592 108.800 0.153 0.000 2.400 187 G HA2 0.514 4.474 3.960 0.000 0.000 0.301 187 G HA3 0.514 4.474 3.960 0.000 0.000 0.301 187 G C -0.609 174.307 174.900 0.027 0.000 1.154 187 G CA -0.516 44.592 45.100 0.013 0.000 0.852 187 G HN 0.144 nan 8.290 nan 0.000 0.511 188 F N -0.583 119.115 119.950 -0.419 0.000 2.713 188 F HA 0.761 5.289 4.527 0.000 0.000 0.311 188 F C -1.380 174.227 175.800 -0.320 0.000 1.141 188 F CA -1.673 56.184 58.000 -0.238 0.000 0.939 188 F CB 1.443 40.420 39.000 -0.038 0.000 1.325 188 F HN 0.376 nan 8.300 nan 0.000 0.453 189 I N 3.223 123.799 120.570 0.012 0.000 2.533 189 I HA 0.460 4.630 4.170 0.000 0.000 0.290 189 I C -1.189 175.000 176.117 0.120 0.000 1.056 189 I CA -0.771 60.493 61.300 -0.059 0.000 1.057 189 I CB 2.092 40.092 38.000 -0.001 0.000 1.240 189 I HN 0.511 nan 8.210 nan 0.000 0.423 190 L N 5.274 126.550 121.223 0.089 0.000 2.329 190 L HA 0.645 4.985 4.340 0.000 0.000 0.279 190 L C -0.108 176.817 176.870 0.091 0.000 1.014 190 L CA -0.409 54.514 54.840 0.138 0.000 0.814 190 L CB 2.086 44.269 42.059 0.206 0.000 1.257 190 L HN 0.577 nan 8.230 nan 0.000 0.424 194 K N 1.381 121.810 120.400 0.049 0.000 2.280 194 K HA 0.556 4.877 4.320 0.000 0.000 0.234 194 K C -0.916 175.495 176.600 -0.315 0.000 1.028 194 K CA -0.867 55.322 56.287 -0.163 0.000 0.882 194 K CB 1.117 33.434 32.500 -0.306 0.000 1.194 194 K HN -0.028 nan 8.250 nan 0.000 0.458 195 K N 1.252 121.400 120.400 -0.420 0.000 2.123 195 K HA 0.361 4.682 4.320 0.000 0.000 0.259 195 K C -1.033 175.160 176.600 -0.679 0.000 0.960 195 K CA -0.612 55.453 56.287 -0.371 0.000 0.872 195 K CB 0.952 33.343 32.500 -0.182 0.000 1.079 195 K HN 0.469 nan 8.250 nan 0.000 0.440 196 Y N 0.843 120.936 120.300 -0.344 0.000 2.327 196 Y HA 0.187 4.737 4.550 0.000 0.000 0.325 196 Y C -0.782 174.603 175.900 -0.858 0.000 0.999 196 Y CA -1.029 56.630 58.100 -0.735 0.000 1.195 196 Y CB 1.157 38.918 38.460 -1.165 0.000 1.132 196 Y HN 0.503 nan 8.280 nan 0.000 0.455 197 Y N 4.029 123.918 120.300 -0.684 0.000 2.327 197 Y HA 0.431 4.981 4.550 0.000 0.000 0.336 197 Y C -1.050 174.435 175.900 -0.692 0.000 1.035 197 Y CA -0.786 56.984 58.100 -0.550 0.000 1.165 197 Y CB 0.726 39.020 38.460 -0.277 0.000 1.181 197 Y HN 0.579 nan 8.280 nan 0.000 0.494 198 W N 4.259 125.096 121.300 -0.771 0.000 3.031 198 W HA 0.408 5.068 4.660 0.001 0.000 0.337 198 W C -1.086 175.062 176.519 -0.617 0.000 1.187 198 W CA -1.070 55.949 57.345 -0.544 0.000 1.166 198 W CB 2.033 31.160 29.460 -0.556 0.000 1.437 198 W HN 0.504 nan 8.180 nan 0.000 0.551 199 E N 0.519 120.771 120.200 0.088 0.000 2.238 199 E HA 0.406 4.756 4.350 0.000 0.000 0.267 199 E C 0.089 176.810 176.600 0.202 0.000 0.887 199 E CA -0.479 56.003 56.400 0.137 0.000 0.769 199 E CB 2.459 32.270 29.700 0.184 0.000 1.187 199 E HN 0.257 nan 8.360 nan 0.000 0.416 200 T N -0.881 113.816 114.554 0.239 0.000 2.810 200 T HA 0.174 4.524 4.350 0.000 0.000 0.277 200 T C 0.651 175.432 174.700 0.136 0.000 0.973 200 T CA -0.514 61.691 62.100 0.175 0.000 0.949 200 T CB 0.524 69.486 68.868 0.157 0.000 1.075 200 T HN 0.407 nan 8.240 nan 0.000 0.537 201 N N -0.009 118.760 118.700 0.116 0.000 2.424 201 N HA 0.153 4.893 4.740 0.000 0.000 0.178 201 N C 0.155 175.724 175.510 0.099 0.000 1.060 201 N CA 0.218 53.333 53.050 0.109 0.000 0.901 201 N CB 0.201 38.758 38.487 0.117 0.000 0.979 201 N HN 0.751 nan 8.380 nan 0.000 0.451 202 S N -1.749 114.008 115.700 0.095 0.000 2.596 202 S HA 0.666 5.136 4.470 0.000 0.000 0.270 202 S C 0.552 175.196 174.600 0.074 0.000 1.155 202 S CA -0.648 57.600 58.200 0.080 0.000 0.827 202 S CB 1.442 64.686 63.200 0.073 0.000 1.130 202 S HN -0.031 nan 8.310 nan 0.000 0.467 203 A N 1.270 124.126 122.820 0.061 0.000 1.933 203 A HA -0.005 4.315 4.320 0.000 0.000 0.218 203 A C 1.942 179.548 177.584 0.036 0.000 1.175 203 A CA 1.489 53.557 52.037 0.052 0.000 0.628 203 A CB -0.835 18.190 19.000 0.042 0.000 0.814 203 A HN 0.831 nan 8.150 nan 0.000 0.444 204 K N -0.416 120.001 120.400 0.029 0.000 2.097 204 K HA -0.134 4.187 4.320 0.000 0.000 0.205 204 K C 1.905 178.509 176.600 0.008 0.000 1.050 204 K CA 1.519 57.813 56.287 0.012 0.000 0.938 204 K CB -0.144 32.362 32.500 0.010 0.000 0.718 204 K HN 0.619 nan 8.250 nan 0.000 0.442 205 E N 0.386 120.603 120.200 0.028 0.000 2.106 205 E HA -0.167 4.183 4.350 0.000 0.000 0.192 205 E C 2.086 178.709 176.600 0.037 0.000 0.984 205 E CA 0.690 57.109 56.400 0.033 0.000 0.806 205 E CB 0.046 29.780 29.700 0.056 0.000 0.750 205 E HN 0.185 nan 8.360 nan 0.000 0.458 206 R N 0.507 121.031 120.500 0.039 0.000 2.073 206 R HA -0.131 4.209 4.340 0.000 0.000 0.234 206 R C 2.150 178.431 176.300 -0.031 0.000 1.134 206 R CA 1.809 57.915 56.100 0.010 0.000 0.952 206 R CB -0.262 30.068 30.300 0.050 0.000 0.850 206 R HN 0.070 nan 8.270 nan 0.000 0.433 207 T N 0.505 115.045 114.554 -0.024 0.000 2.684 207 T HA -0.124 4.226 4.350 0.000 0.000 0.267 207 T C 1.801 176.461 174.700 -0.067 0.000 1.036 207 T CA 1.603 63.672 62.100 -0.052 0.000 1.148 207 T CB -0.146 68.694 68.868 -0.046 0.000 0.863 207 T HN 0.054 nan 8.240 nan 0.000 0.436 208 V N 0.776 120.662 119.914 -0.046 0.000 2.270 208 V HA -0.105 4.015 4.120 0.000 0.000 0.245 208 V C 1.938 178.007 176.094 -0.041 0.000 1.043 208 V CA 1.758 64.023 62.300 -0.057 0.000 1.014 208 V CB -0.691 31.095 31.823 -0.063 0.000 0.645 208 V HN 0.488 nan 8.190 nan 0.000 0.447 209 F N 0.243 120.106 119.950 -0.145 0.000 2.134 209 F HA -0.167 4.361 4.527 0.001 0.000 0.299 209 F C 2.234 177.922 175.800 -0.188 0.000 1.097 209 F CA 1.599 59.502 58.000 -0.162 0.000 1.264 209 F CB -0.035 38.858 39.000 -0.179 0.000 1.001 209 F HN 0.016 nan 8.300 nan 0.000 0.479 210 I N 0.563 120.967 120.570 -0.277 0.000 2.226 210 I HA -0.276 3.895 4.170 0.000 0.000 0.245 210 I C 2.263 178.212 176.117 -0.279 0.000 1.100 210 I CA 1.418 62.510 61.300 -0.347 0.000 1.374 210 I CB -1.285 36.579 38.000 -0.226 0.000 1.057 210 I HN 0.218 nan 8.210 nan 0.000 0.413 211 K N 0.724 121.005 120.400 -0.199 0.000 2.032 211 K HA -0.155 4.166 4.320 0.000 0.000 0.209 211 K C 2.359 178.860 176.600 -0.166 0.000 1.048 211 K CA 1.843 58.042 56.287 -0.147 0.000 0.927 211 K CB -0.057 32.370 32.500 -0.122 0.000 0.712 211 K HN 0.166 nan 8.250 nan 0.000 0.441 212 S N 1.186 116.747 115.700 -0.231 0.000 2.368 212 S HA -0.146 4.325 4.470 0.000 0.000 0.225 212 S C 1.774 176.210 174.600 -0.273 0.000 1.030 212 S CA 1.065 59.127 58.200 -0.230 0.000 0.999 212 S CB -0.224 62.830 63.200 -0.243 0.000 0.844 212 S HN 0.204 nan 8.310 nan 0.000 0.459 213 L N 1.578 122.527 121.223 -0.457 0.000 2.046 213 L HA 0.053 4.393 4.340 0.000 0.000 0.208 213 L C 1.864 178.652 176.870 -0.135 0.000 1.077 213 L CA 1.665 56.275 54.840 -0.384 0.000 0.747 213 L CB -0.456 41.260 42.059 -0.570 0.000 0.896 213 L HN 0.280 nan 8.230 nan 0.000 0.432 214 I N -0.960 119.543 120.570 -0.111 0.000 2.406 214 I HA -0.205 3.965 4.170 0.000 0.000 0.249 214 I C 2.376 178.544 176.117 0.085 0.000 1.122 214 I CA 1.291 62.595 61.300 0.006 0.000 1.431 214 I CB -0.588 37.418 38.000 0.009 0.000 1.087 214 I HN 0.441 nan 8.210 nan 0.000 0.424 215 T N -0.229 114.346 114.554 0.035 0.000 2.746 215 T HA -0.141 4.209 4.350 0.000 0.000 0.267 215 T C 1.904 176.643 174.700 0.064 0.000 1.039 215 T CA 1.014 63.150 62.100 0.061 0.000 1.142 215 T CB -0.728 68.155 68.868 0.026 0.000 0.866 215 T HN 0.236 nan 8.240 nan 0.000 0.444 216 L N -0.800 120.437 121.223 0.023 0.000 2.083 216 L HA -0.007 4.333 4.340 0.000 0.000 0.209 216 L C 2.648 179.549 176.870 0.052 0.000 1.083 216 L CA 1.628 56.474 54.840 0.010 0.000 0.752 216 L CB -0.624 41.412 42.059 -0.039 0.000 0.899 216 L HN 0.232 nan 8.230 nan 0.000 0.433 217 Y N 0.630 120.921 120.300 -0.014 0.000 2.145 217 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 217 Y C 2.386 178.364 175.900 0.130 0.000 1.145 217 Y CA 1.596 59.708 58.100 0.020 0.000 1.148 217 Y CB -0.153 38.330 38.460 0.039 0.000 0.981 217 Y HN 0.010 nan 8.280 nan 0.000 0.507 218 I N 0.045 120.852 120.570 0.395 0.000 2.208 218 I HA -0.373 3.797 4.170 0.000 0.000 0.245 218 I C 2.223 178.507 176.117 0.279 0.000 1.097 218 I CA 1.759 63.277 61.300 0.363 0.000 1.363 218 I CB -0.394 37.726 38.000 0.200 0.000 1.051 218 I HN 0.319 nan 8.210 nan 0.000 0.413 219 Q N -0.320 119.562 119.800 0.137 0.000 2.297 219 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 219 Q C 1.969 177.976 176.000 0.012 0.000 0.962 219 Q CA 1.676 57.523 55.803 0.073 0.000 0.879 219 Q CB -0.139 28.619 28.738 0.034 0.000 0.947 219 Q HN 0.614 nan 8.270 nan 0.000 0.462 220 T N -2.050 112.450 114.554 -0.090 0.000 3.163 220 T HA 0.008 4.358 4.350 0.000 0.000 0.260 220 T C 0.124 174.617 174.700 -0.344 0.000 1.156 220 T CA 0.008 61.958 62.100 -0.250 0.000 1.072 220 T CB -0.207 68.408 68.868 -0.422 0.000 0.937 220 T HN -0.050 nan 8.240 nan 0.000 0.528 221 F N 1.603 121.493 119.950 -0.100 0.000 2.410 221 F HA 0.463 4.990 4.527 0.000 0.000 0.349 221 F C 0.666 176.440 175.800 -0.044 0.000 1.117 221 F CA -1.211 56.743 58.000 -0.076 0.000 1.104 221 F CB 1.200 40.160 39.000 -0.067 0.000 1.122 221 F HN 0.059 nan 8.300 nan 0.000 0.483 222 E N 2.353 122.630 120.200 0.129 0.000 2.229 222 E HA 0.484 4.835 4.350 0.000 0.000 0.283 222 E C 0.441 177.103 176.600 0.104 0.000 1.030 222 E CA 0.186 56.637 56.400 0.085 0.000 0.836 222 E CB 0.841 30.565 29.700 0.041 0.000 1.068 222 E HN 0.879 nan 8.360 nan 0.000 0.401 223 G N 3.135 111.986 108.800 0.086 0.000 2.782 223 G HA2 -0.306 3.654 3.960 0.000 0.000 0.228 223 G HA3 -0.306 3.654 3.960 0.000 0.000 0.228 223 G C -0.510 174.452 174.900 0.104 0.000 1.372 223 G CA -0.290 44.862 45.100 0.085 0.000 0.862 223 G HN 0.821 nan 8.290 nan 0.000 0.547 224 H N -0.779 118.275 119.070 -0.027 0.000 3.064 224 H HA 0.224 4.780 4.556 0.000 0.000 0.329 224 H C 0.643 175.889 175.328 -0.136 0.000 1.020 224 H CA 0.374 56.378 56.048 -0.073 0.000 1.402 224 H CB 0.367 30.089 29.762 -0.067 0.000 1.379 224 H HN 0.396 nan 8.280 nan 0.000 0.594 225 V N 8.242 127.848 119.914 -0.513 0.000 2.498 225 V HA 0.099 4.219 4.120 0.000 0.000 0.279 225 V C -1.450 174.193 176.094 -0.752 0.000 1.048 225 V CA -1.251 60.621 62.300 -0.713 0.000 0.967 225 V CB 1.147 32.529 31.823 -0.736 0.000 0.988 225 V HN 0.810 nan 8.190 nan 0.000 0.473 226 P HA -0.011 nan 4.420 nan 0.000 0.270 226 P C 0.748 177.837 177.300 -0.352 0.000 1.227 226 P CA -0.071 62.801 63.100 -0.379 0.000 0.788 226 P CB 0.745 32.303 31.700 -0.236 0.000 0.926 227 E N 0.761 120.822 120.200 -0.233 0.000 2.209 227 E HA -0.151 4.199 4.350 0.000 0.000 0.196 227 E C 1.620 178.117 176.600 -0.173 0.000 0.993 227 E CA 0.934 57.222 56.400 -0.187 0.000 0.819 227 E CB -0.174 29.458 29.700 -0.114 0.000 0.745 227 E HN 0.359 nan 8.360 nan 0.000 0.477 228 L N 0.824 121.959 121.223 -0.145 0.000 2.131 228 L HA 0.029 4.369 4.340 0.000 0.000 0.210 228 L C 1.766 178.559 176.870 -0.130 0.000 1.092 228 L CA 0.815 55.594 54.840 -0.102 0.000 0.759 228 L CB -2.274 39.760 42.059 -0.042 0.000 0.903 228 L HN 0.055 nan 8.230 nan 0.000 0.435 229 V N 2.532 122.324 119.914 -0.203 0.000 2.637 229 V HA 0.311 4.432 4.120 0.000 0.000 0.296 229 V C -0.137 175.774 176.094 -0.306 0.000 1.046 229 V CA -0.314 61.841 62.300 -0.241 0.000 1.066 229 V CB 0.641 32.285 31.823 -0.298 0.000 0.968 229 V HN 0.476 nan 8.190 nan 0.000 0.483 230 N N 5.243 123.802 118.700 -0.236 0.000 2.265 230 N HA 0.678 5.418 4.740 0.000 0.000 0.300 230 N C -1.414 174.059 175.510 -0.062 0.000 1.148 230 N CA -0.224 52.708 53.050 -0.198 0.000 0.772 230 N CB 2.322 40.761 38.487 -0.079 0.000 1.434 230 N HN 0.932 nan 8.380 nan 0.000 0.481 231 W N 0.210 121.479 121.300 -0.051 0.000 2.959 231 W HA 0.355 5.015 4.660 0.001 0.000 0.358 231 W C -0.848 175.655 176.519 -0.027 0.000 1.228 231 W CA -0.945 56.374 57.345 -0.043 0.000 1.183 231 W CB -0.498 28.932 29.460 -0.050 0.000 1.467 231 W HN 0.404 nan 8.180 nan 0.000 0.578 232 D N 0.654 121.183 120.400 0.214 0.000 2.462 232 D HA 0.153 4.793 4.640 0.000 0.000 0.221 232 D C 0.073 176.309 176.300 -0.106 0.000 1.173 232 D CA -0.322 53.718 54.000 0.066 0.000 0.831 232 D CB -0.264 40.558 40.800 0.037 0.000 1.001 232 D HN 0.410 nan 8.370 nan 0.000 0.499 233 L N 0.365 121.332 121.223 -0.426 0.000 2.490 233 L HA 0.093 4.433 4.340 0.000 0.000 0.274 233 L C 0.579 177.294 176.870 -0.258 0.000 1.201 233 L CA 0.304 54.809 54.840 -0.558 0.000 0.869 233 L CB 0.856 42.141 42.059 -1.291 0.000 1.123 233 L HN -0.114 nan 8.230 nan 0.000 0.484 234 S N 4.326 119.934 115.700 -0.154 0.000 2.589 234 S HA 0.308 4.778 4.470 0.000 0.000 0.235 234 S C -0.437 174.150 174.600 -0.021 0.000 1.051 234 S CA -0.325 57.841 58.200 -0.056 0.000 0.978 234 S CB 0.448 63.631 63.200 -0.028 0.000 0.929 234 S HN 0.501 nan 8.310 nan 0.000 0.523 235 L N 0.683 121.892 121.223 -0.024 0.000 2.482 235 L HA 0.769 5.109 4.340 0.000 0.000 0.263 235 L C -2.054 174.890 176.870 0.124 0.000 0.957 235 L CA -0.655 54.224 54.840 0.065 0.000 0.836 235 L CB 1.875 43.981 42.059 0.078 0.000 1.324 235 L HN 0.098 nan 8.230 nan 0.000 0.406 236 F N 5.845 125.804 119.950 0.014 0.000 2.588 236 F HA 0.731 5.259 4.527 0.001 0.000 0.314 236 F C -1.840 174.017 175.800 0.096 0.000 1.134 236 F CA -0.322 57.658 58.000 -0.033 0.000 0.961 236 F CB 1.449 40.400 39.000 -0.081 0.000 1.239 236 F HN 0.598 nan 8.300 nan 0.000 0.448 237 Y N 4.488 124.389 120.300 -0.665 0.000 2.609 237 Y HA 0.765 5.315 4.550 0.000 0.000 0.336 237 Y C -2.190 173.393 175.900 -0.528 0.000 1.129 237 Y CA -1.812 56.012 58.100 -0.459 0.000 1.040 237 Y CB 1.106 39.448 38.460 -0.197 0.000 1.310 237 Y HN 0.583 nan 8.280 nan 0.000 0.460 238 L N 2.790 123.923 121.223 -0.149 0.000 2.344 238 L HA 0.518 4.858 4.340 0.000 0.000 0.272 238 L C -0.753 176.143 176.870 0.044 0.000 1.035 238 L CA -0.911 53.846 54.840 -0.139 0.000 0.807 238 L CB 1.515 43.532 42.059 -0.071 0.000 1.237 238 L HN 0.837 nan 8.230 nan 0.000 0.442 239 D N 0.000 120.398 120.400 -0.003 0.000 6.856 239 D HA 0.000 4.640 4.640 0.000 0.000 0.175 239 D CA 0.000 54.028 54.000 0.047 0.000 0.868 239 D CB 0.000 40.818 40.800 0.029 0.000 0.688 239 D HN 0.000 nan 8.370 nan 0.000 0.683