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 1mdu_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVEHPEFLKA GKEPGLQIWR VEKFDLVPVP TNLYGDFFTG DAYVILKTVQ DATA SEQUENCE LRNGNLQYDL HYWLGNECSQ DESGAAAIFT VQLDDYLNGR AVQHREVQGF DATA SEQUENCE ESATFLGYFK SGLKYKKGGV ASGF 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.954 176.094 -0.233 0.000 1.182 2 V CA 0.000 62.195 62.300 -0.175 0.000 1.235 2 V CB 0.000 31.529 31.823 -0.489 0.000 1.184 3 V N 1.312 121.276 119.914 0.083 0.000 2.427 3 V HA -0.116 3.983 4.120 -0.034 0.000 0.248 3 V C 2.070 178.205 176.094 0.069 0.000 1.051 3 V CA 2.081 64.534 62.300 0.254 0.000 1.048 3 V CB -0.078 31.892 31.823 0.245 0.000 0.666 3 V HN 0.834 nan 8.190 nan 0.000 0.456 4 E N -1.431 118.752 120.200 -0.027 0.000 2.442 4 E HA -0.034 4.295 4.350 -0.034 0.000 0.195 4 E C 0.800 177.357 176.600 -0.073 0.000 1.030 4 E CA -0.227 56.156 56.400 -0.028 0.000 0.869 4 E CB 0.033 29.715 29.700 -0.031 0.000 0.857 4 E HN 0.610 nan 8.360 nan 0.000 0.505 5 H N 1.825 120.747 119.070 -0.246 0.000 3.034 5 H HA -0.015 4.520 4.556 -0.035 0.000 0.324 5 H C -1.574 173.706 175.328 -0.079 0.000 1.015 5 H CA -0.973 54.948 56.048 -0.210 0.000 1.429 5 H CB 1.343 30.851 29.762 -0.424 0.000 1.429 5 H HN -0.011 nan 8.280 nan 0.000 0.585 6 P HA -0.116 nan 4.420 nan 0.000 0.221 6 P C 1.047 178.450 177.300 0.172 0.000 1.150 6 P CA 0.747 63.845 63.100 -0.002 0.000 0.800 6 P CB 0.554 32.214 31.700 -0.068 0.000 0.787 7 E N -0.480 119.963 120.200 0.405 0.000 2.110 7 E HA -0.119 4.210 4.350 -0.034 0.000 0.193 7 E C 1.902 178.620 176.600 0.197 0.000 0.988 7 E CA 0.948 57.566 56.400 0.363 0.000 0.804 7 E CB -0.887 28.972 29.700 0.265 0.000 0.745 7 E HN 0.281 nan 8.360 nan 0.000 0.458 8 F N 0.713 120.546 119.950 -0.196 0.000 2.186 8 F HA -0.077 4.429 4.527 -0.035 0.000 0.299 8 F C 2.323 177.816 175.800 -0.511 0.000 1.090 8 F CA 0.517 58.188 58.000 -0.548 0.000 1.307 8 F CB -0.766 37.774 39.000 -0.766 0.000 1.019 8 F HN -0.027 nan 8.300 nan 0.000 0.489 9 L N 0.298 121.525 121.223 0.006 0.000 2.012 9 L HA -0.247 4.072 4.340 -0.034 0.000 0.210 9 L C 2.085 179.040 176.870 0.142 0.000 1.073 9 L CA 1.840 56.749 54.840 0.114 0.000 0.748 9 L CB -0.706 41.423 42.059 0.117 0.000 0.891 9 L HN 0.147 nan 8.230 nan 0.000 0.431 10 K N -0.094 120.390 120.400 0.139 0.000 2.520 10 K HA 0.371 4.670 4.320 -0.034 0.000 0.205 10 K C 0.229 176.948 176.600 0.198 0.000 1.035 10 K CA -0.088 56.295 56.287 0.162 0.000 1.188 10 K CB 0.220 32.814 32.500 0.156 0.000 0.894 10 K HN 0.096 nan 8.250 nan 0.000 0.497 11 A N 0.933 123.851 122.820 0.164 0.000 2.309 11 A HA 0.553 4.852 4.320 -0.034 0.000 0.298 11 A C 1.043 178.725 177.584 0.165 0.000 1.165 11 A CA 0.016 52.176 52.037 0.205 0.000 0.821 11 A CB 0.237 19.229 19.000 -0.013 0.000 1.102 11 A HN 0.531 nan 8.150 nan 0.000 0.500 12 G N 1.568 110.494 108.800 0.210 0.000 2.225 12 G HA2 -0.277 3.663 3.960 -0.034 0.000 0.267 12 G HA3 -0.277 3.663 3.960 -0.034 0.000 0.267 12 G C 0.676 175.776 174.900 0.334 0.000 1.024 12 G CA 0.983 46.271 45.100 0.313 0.000 0.784 12 G HN 0.829 nan 8.290 nan 0.000 0.507 13 K N -0.171 120.363 120.400 0.223 0.000 2.361 13 K HA 0.144 4.444 4.320 -0.034 0.000 0.196 13 K C 1.090 177.772 176.600 0.136 0.000 1.039 13 K CA 1.250 57.644 56.287 0.178 0.000 1.001 13 K CB 0.191 32.776 32.500 0.142 0.000 0.795 13 K HN 0.849 nan 8.250 nan 0.000 0.495 14 E N 0.003 120.278 120.200 0.125 0.000 2.413 14 E HA 0.340 4.669 4.350 -0.034 0.000 0.277 14 E C -3.030 173.601 176.600 0.052 0.000 0.958 14 E CA -2.689 53.753 56.400 0.071 0.000 0.779 14 E CB 1.423 31.149 29.700 0.044 0.000 1.278 14 E HN -0.280 nan 8.360 nan 0.000 0.456 15 P HA 0.330 nan 4.420 nan 0.000 0.269 15 P C -0.009 177.274 177.300 -0.028 0.000 1.209 15 P CA 0.854 63.943 63.100 -0.019 0.000 0.776 15 P CB 0.721 32.402 31.700 -0.031 0.000 0.876 16 G N 0.575 109.341 108.800 -0.058 0.000 2.315 16 G HA2 0.043 3.982 3.960 -0.034 0.000 0.296 16 G HA3 0.043 3.982 3.960 -0.034 0.000 0.296 16 G C -1.959 172.868 174.900 -0.121 0.000 1.289 16 G CA -0.907 44.143 45.100 -0.084 0.000 0.996 16 G HN 0.537 nan 8.290 nan 0.000 0.487 17 L N 0.424 121.581 121.223 -0.110 0.000 2.334 17 L HA 0.685 5.004 4.340 -0.034 0.000 0.276 17 L C 0.079 176.889 176.870 -0.100 0.000 1.014 17 L CA -0.670 54.061 54.840 -0.181 0.000 0.815 17 L CB 1.937 43.827 42.059 -0.282 0.000 1.268 17 L HN 0.637 nan 8.230 nan 0.000 0.428 18 Q N 4.122 123.743 119.800 -0.297 0.000 2.292 18 Q HA 0.587 4.906 4.340 -0.034 0.000 0.270 18 Q C -1.347 174.147 176.000 -0.842 0.000 1.024 18 Q CA -0.398 55.067 55.803 -0.563 0.000 0.768 18 Q CB 3.110 31.463 28.738 -0.642 0.000 1.250 18 Q HN 0.485 nan 8.270 nan 0.000 0.447 19 I N 2.178 122.162 120.570 -0.977 0.000 2.436 19 I HA 0.480 4.630 4.170 -0.034 0.000 0.289 19 I C -0.762 175.138 176.117 -0.361 0.000 1.010 19 I CA -0.673 60.274 61.300 -0.587 0.000 1.098 19 I CB 1.294 38.863 38.000 -0.719 0.000 1.266 19 I HN 0.418 nan 8.210 nan 0.000 0.434 20 W N 5.102 126.494 121.300 0.154 0.000 2.781 20 W HA 0.559 5.199 4.660 -0.033 0.000 0.345 20 W C -0.212 176.451 176.519 0.241 0.000 1.085 20 W CA -0.797 56.633 57.345 0.143 0.000 1.198 20 W CB 2.374 31.845 29.460 0.018 0.000 1.423 20 W HN 0.355 nan 8.180 nan 0.000 0.532 21 R N 1.124 121.837 120.500 0.355 0.000 2.562 21 R HA 0.509 4.828 4.340 -0.034 0.000 0.298 21 R C -1.047 175.251 176.300 -0.004 0.000 0.961 21 R CA -0.548 55.578 56.100 0.044 0.000 0.881 21 R CB 1.937 32.162 30.300 -0.125 0.000 1.159 21 R HN 0.289 nan 8.270 nan 0.000 0.450 22 V N 4.109 123.993 119.914 -0.050 0.000 2.479 22 V HA 0.092 4.192 4.120 -0.034 0.000 0.281 22 V C -0.011 176.044 176.094 -0.065 0.000 1.031 22 V CA 0.602 62.906 62.300 0.007 0.000 1.038 22 V CB 0.892 32.757 31.823 0.070 0.000 0.981 22 V HN 0.787 nan 8.190 nan 0.000 0.478 23 E N 3.894 124.071 120.200 -0.037 0.000 2.255 23 E HA 0.376 4.706 4.350 -0.034 0.000 0.256 23 E C -0.511 176.047 176.600 -0.071 0.000 0.887 23 E CA -0.929 55.429 56.400 -0.070 0.000 0.782 23 E CB 1.199 30.880 29.700 -0.031 0.000 1.214 23 E HN 0.566 nan 8.360 nan 0.000 0.417 24 K N 2.276 122.562 120.400 -0.190 0.000 3.777 24 K HA -0.240 4.059 4.320 -0.034 0.000 0.276 24 K C -0.622 175.921 176.600 -0.096 0.000 0.877 24 K CA 0.726 56.852 56.287 -0.269 0.000 0.724 24 K CB -1.538 30.906 32.500 -0.093 0.000 1.589 24 K HN 0.749 nan 8.250 nan 0.000 0.444 25 F N -3.123 116.837 119.950 0.018 0.000 2.988 25 F HA -0.336 4.167 4.527 -0.040 0.000 0.287 25 F C 0.580 176.519 175.800 0.232 0.000 0.781 25 F CA 0.988 59.032 58.000 0.073 0.000 1.221 25 F CB -0.940 38.061 39.000 0.001 0.000 1.392 25 F HN 0.474 nan 8.300 nan 0.000 0.425 26 D N 0.186 120.772 120.400 0.311 0.000 2.581 26 D HA 0.553 5.172 4.640 -0.034 0.000 0.232 26 D C -0.963 175.296 176.300 -0.069 0.000 1.143 26 D CA -0.434 53.684 54.000 0.196 0.000 0.881 26 D CB 1.569 42.463 40.800 0.158 0.000 1.500 26 D HN 0.038 nan 8.370 nan 0.000 0.458 27 L N 2.401 123.366 121.223 -0.431 0.000 2.255 27 L HA 0.435 4.755 4.340 -0.034 0.000 0.289 27 L C -0.777 176.050 176.870 -0.071 0.000 1.046 27 L CA -0.783 53.763 54.840 -0.489 0.000 0.816 27 L CB 1.232 42.679 42.059 -1.019 0.000 1.197 27 L HN 0.211 nan 8.230 nan 0.000 0.427 28 V N 5.970 125.936 119.914 0.088 0.000 2.384 28 V HA 0.332 4.431 4.120 -0.034 0.000 0.287 28 V C -1.963 174.314 176.094 0.305 0.000 1.020 28 V CA -1.838 60.577 62.300 0.192 0.000 0.850 28 V CB 1.499 33.393 31.823 0.118 0.000 0.987 28 V HN 0.606 nan 8.190 nan 0.000 0.436 29 P HA 0.048 nan 4.420 nan 0.000 0.264 29 P C -0.417 176.970 177.300 0.145 0.000 1.183 29 P CA 0.262 63.491 63.100 0.216 0.000 0.763 29 P CB 0.937 32.740 31.700 0.171 0.000 0.807 30 V N 5.817 125.805 119.914 0.123 0.000 2.509 30 V HA 0.209 4.309 4.120 -0.034 0.000 0.284 30 V C -1.925 174.273 176.094 0.172 0.000 1.047 30 V CA -1.950 60.460 62.300 0.183 0.000 0.952 30 V CB 0.660 32.615 31.823 0.219 0.000 0.988 30 V HN 0.504 nan 8.190 nan 0.000 0.469 31 P HA 0.043 nan 4.420 nan 0.000 0.262 31 P C 1.232 178.450 177.300 -0.136 0.000 1.199 31 P CA 0.253 63.346 63.100 -0.011 0.000 0.763 31 P CB 0.390 32.087 31.700 -0.005 0.000 0.790 32 T N 0.262 114.606 114.554 -0.350 0.000 2.751 32 T HA -0.284 4.046 4.350 -0.034 0.000 0.268 32 T C 1.302 175.633 174.700 -0.614 0.000 1.045 32 T CA 1.722 63.297 62.100 -0.874 0.000 1.142 32 T CB -0.893 67.556 68.868 -0.698 0.000 0.851 32 T HN 0.467 nan 8.240 nan 0.000 0.474 33 N N 1.674 120.193 118.700 -0.301 0.000 2.571 33 N HA -0.013 4.706 4.740 -0.034 0.000 0.189 33 N C 1.384 176.815 175.510 -0.132 0.000 1.154 33 N CA 0.512 53.446 53.050 -0.193 0.000 0.907 33 N CB -0.357 38.053 38.487 -0.129 0.000 0.977 33 N HN 0.487 nan 8.380 nan 0.000 0.449 34 L N -0.444 120.720 121.223 -0.099 0.000 2.808 34 L HA 0.261 4.581 4.340 -0.034 0.000 0.246 34 L C -0.265 176.607 176.870 0.002 0.000 1.153 34 L CA -0.526 54.284 54.840 -0.051 0.000 0.956 34 L CB -0.207 41.835 42.059 -0.029 0.000 1.270 34 L HN -0.119 nan 8.230 nan 0.000 0.528 35 Y N 1.882 122.091 120.300 -0.152 0.000 2.770 35 Y HA 0.262 4.792 4.550 -0.034 0.000 0.342 35 Y C 1.391 177.256 175.900 -0.058 0.000 1.221 35 Y CA 0.594 58.624 58.100 -0.116 0.000 1.560 35 Y CB -0.010 38.400 38.460 -0.083 0.000 1.213 35 Y HN 0.261 nan 8.280 nan 0.000 0.525 36 G N 2.489 111.153 108.800 -0.226 0.000 2.624 36 G HA2 -0.179 3.761 3.960 -0.034 0.000 0.190 36 G HA3 -0.179 3.761 3.960 -0.034 0.000 0.190 36 G C -0.454 173.965 174.900 -0.802 0.000 1.008 36 G CA -0.535 44.288 45.100 -0.461 0.000 0.731 36 G HN 0.479 nan 8.290 nan 0.000 0.478 37 D N 0.581 120.505 120.400 -0.793 0.000 2.232 37 D HA 0.662 5.281 4.640 -0.034 0.000 0.242 37 D C -0.665 175.011 176.300 -1.041 0.000 1.093 37 D CA 0.197 53.781 54.000 -0.695 0.000 0.845 37 D CB 0.884 41.412 40.800 -0.453 0.000 1.124 37 D HN 0.134 nan 8.370 nan 0.000 0.467 38 F N 1.690 121.339 119.950 -0.501 0.000 2.507 38 F HA 0.381 4.887 4.527 -0.035 0.000 0.328 38 F C -0.069 175.702 175.800 -0.048 0.000 1.136 38 F CA -1.088 56.576 58.000 -0.559 0.000 0.930 38 F CB 1.028 39.242 39.000 -1.309 0.000 1.166 38 F HN 0.166 nan 8.300 nan 0.000 0.436 39 F N 1.463 121.706 119.950 0.487 0.000 2.504 39 F HA 0.103 4.611 4.527 -0.032 0.000 0.369 39 F C 1.873 178.019 175.800 0.578 0.000 1.082 39 F CA -0.043 58.220 58.000 0.438 0.000 1.216 39 F CB 1.131 40.347 39.000 0.360 0.000 1.108 39 F HN 0.617 nan 8.300 nan 0.000 0.554 40 T N -0.925 113.990 114.554 0.602 0.000 3.051 40 T HA -0.053 4.276 4.350 -0.034 0.000 0.269 40 T C 1.729 176.628 174.700 0.331 0.000 1.127 40 T CA 0.894 63.280 62.100 0.477 0.000 1.107 40 T CB -0.365 68.670 68.868 0.278 0.000 0.898 40 T HN 0.714 nan 8.240 nan 0.000 0.517 41 G N 0.196 109.204 108.800 0.345 0.000 3.284 41 G HA2 0.327 4.267 3.960 -0.034 0.000 0.236 41 G HA3 0.327 4.267 3.960 -0.034 0.000 0.236 41 G C -0.394 174.606 174.900 0.167 0.000 1.158 41 G CA -0.374 44.843 45.100 0.195 0.000 0.774 41 G HN 0.407 nan 8.290 nan 0.000 0.545 42 D N -0.652 119.931 120.400 0.305 0.000 2.585 42 D HA 0.725 5.344 4.640 -0.034 0.000 0.254 42 D C -0.420 176.054 176.300 0.289 0.000 1.067 42 D CA -0.297 53.819 54.000 0.192 0.000 1.090 42 D CB 1.957 42.807 40.800 0.083 0.000 1.408 42 D HN 0.090 nan 8.370 nan 0.000 0.554 43 A N 0.188 123.069 122.820 0.101 0.000 2.386 43 A HA 0.734 5.033 4.320 -0.034 0.000 0.311 43 A C -1.716 175.988 177.584 0.199 0.000 1.068 43 A CA -0.510 51.686 52.037 0.265 0.000 0.743 43 A CB 0.932 20.023 19.000 0.151 0.000 1.258 43 A HN 0.446 nan 8.150 nan 0.000 0.429 44 Y N -0.262 120.336 120.300 0.498 0.000 2.581 44 Y HA 0.610 5.142 4.550 -0.031 0.000 0.345 44 Y C -0.202 175.988 175.900 0.484 0.000 1.036 44 Y CA -1.071 57.327 58.100 0.497 0.000 1.042 44 Y CB 2.224 41.052 38.460 0.614 0.000 1.289 44 Y HN 0.427 nan 8.280 nan 0.000 0.471 45 V N 3.517 123.818 119.914 0.645 0.000 2.495 45 V HA 0.516 4.615 4.120 -0.034 0.000 0.298 45 V C -0.920 175.572 176.094 0.664 0.000 1.031 45 V CA -0.657 61.993 62.300 0.583 0.000 0.871 45 V CB 1.557 33.618 31.823 0.396 0.000 0.988 45 V HN 0.485 nan 8.190 nan 0.000 0.432 46 I N 5.663 126.599 120.570 0.611 0.000 2.447 46 I HA 0.489 4.638 4.170 -0.034 0.000 0.287 46 I C -0.747 175.655 176.117 0.475 0.000 1.023 46 I CA -0.383 61.215 61.300 0.496 0.000 1.083 46 I CB 1.779 40.130 38.000 0.585 0.000 1.245 46 I HN 0.447 nan 8.210 nan 0.000 0.434 47 L N 7.001 128.428 121.223 0.340 0.000 2.305 47 L HA 0.642 4.961 4.340 -0.034 0.000 0.284 47 L C -0.542 176.399 176.870 0.119 0.000 1.013 47 L CA -0.584 54.447 54.840 0.318 0.000 0.819 47 L CB 0.945 43.253 42.059 0.416 0.000 1.227 47 L HN 0.485 nan 8.230 nan 0.000 0.417 48 K N 3.101 123.566 120.400 0.109 0.000 2.265 48 K HA 0.603 4.902 4.320 -0.034 0.000 0.267 48 K C -1.094 175.535 176.600 0.048 0.000 0.994 48 K CA -0.106 56.101 56.287 -0.133 0.000 0.860 48 K CB 1.109 33.332 32.500 -0.461 0.000 1.099 48 K HN 0.686 nan 8.250 nan 0.000 0.448 49 T N 4.154 118.717 114.554 0.015 0.000 2.770 49 T HA 0.444 4.774 4.350 -0.034 0.000 0.283 49 T C -0.834 173.822 174.700 -0.073 0.000 0.988 49 T CA -0.769 61.346 62.100 0.025 0.000 0.957 49 T CB 0.846 69.789 68.868 0.125 0.000 0.930 49 T HN 0.447 nan 8.240 nan 0.000 0.443 50 V N 1.981 121.825 119.914 -0.118 0.000 2.555 50 V HA 0.650 4.749 4.120 -0.034 0.000 0.302 50 V C -0.440 175.590 176.094 -0.107 0.000 1.038 50 V CA -1.132 61.115 62.300 -0.089 0.000 0.887 50 V CB 1.740 33.533 31.823 -0.050 0.000 0.991 50 V HN 0.866 nan 8.190 nan 0.000 0.434 51 Q N 3.289 123.046 119.800 -0.071 0.000 2.257 51 Q HA 0.628 4.948 4.340 -0.034 0.000 0.255 51 Q C -0.994 174.979 176.000 -0.045 0.000 0.920 51 Q CA -0.637 55.129 55.803 -0.061 0.000 0.927 51 Q CB 1.596 30.310 28.738 -0.041 0.000 1.229 51 Q HN 0.885 nan 8.270 nan 0.000 0.433 52 L N 2.931 124.128 121.223 -0.043 0.000 2.469 52 L HA 0.357 4.677 4.340 -0.034 0.000 0.253 52 L C 1.524 178.382 176.870 -0.019 0.000 1.143 52 L CA -0.807 54.016 54.840 -0.028 0.000 0.804 52 L CB 0.437 42.480 42.059 -0.026 0.000 1.214 52 L HN 0.727 nan 8.230 nan 0.000 0.476 53 R N 1.026 121.518 120.500 -0.013 0.000 2.241 53 R HA -0.132 4.188 4.340 -0.034 0.000 0.224 53 R C 0.762 177.058 176.300 -0.008 0.000 1.101 53 R CA 1.274 57.369 56.100 -0.009 0.000 0.995 53 R CB -0.461 29.835 30.300 -0.006 0.000 0.870 53 R HN 0.679 nan 8.270 nan 0.000 0.463 54 N N -1.066 117.629 118.700 -0.008 0.000 2.251 54 N HA 0.084 4.803 4.740 -0.034 0.000 0.217 54 N C 0.856 176.362 175.510 -0.006 0.000 1.124 54 N CA 0.519 53.566 53.050 -0.005 0.000 0.843 54 N CB 0.857 39.342 38.487 -0.003 0.000 1.024 54 N HN 0.131 nan 8.380 nan 0.000 0.501 55 G N -0.513 108.281 108.800 -0.010 0.000 2.184 55 G HA2 -0.332 3.608 3.960 -0.034 0.000 0.264 55 G HA3 -0.332 3.608 3.960 -0.034 0.000 0.264 55 G C -0.293 174.598 174.900 -0.014 0.000 0.975 55 G CA 0.081 45.176 45.100 -0.010 0.000 0.642 55 G HN 0.480 nan 8.290 nan 0.000 0.536 56 N N 0.211 118.899 118.700 -0.020 0.000 2.513 56 N HA 0.566 5.286 4.740 -0.034 0.000 0.274 56 N C 0.431 175.898 175.510 -0.072 0.000 1.189 56 N CA -0.006 53.026 53.050 -0.030 0.000 0.975 56 N CB 0.889 39.363 38.487 -0.022 0.000 1.157 56 N HN 0.333 nan 8.380 nan 0.000 0.465 57 L N 1.353 122.505 121.223 -0.118 0.000 2.317 57 L HA 0.407 4.726 4.340 -0.034 0.000 0.281 57 L C 0.312 176.906 176.870 -0.459 0.000 1.024 57 L CA -0.783 53.894 54.840 -0.272 0.000 0.810 57 L CB 1.260 43.138 42.059 -0.302 0.000 1.240 57 L HN 0.336 nan 8.230 nan 0.000 0.427 58 Q N 2.110 121.627 119.800 -0.471 0.000 2.348 58 Q HA 0.622 4.941 4.340 -0.034 0.000 0.271 58 Q C -1.746 173.953 176.000 -0.502 0.000 1.067 58 Q CA -0.945 54.615 55.803 -0.406 0.000 0.839 58 Q CB 2.138 30.804 28.738 -0.119 0.000 1.354 58 Q HN 0.398 nan 8.270 nan 0.000 0.447 59 Y N -0.449 119.905 120.300 0.090 0.000 2.485 59 Y HA 0.470 5.000 4.550 -0.033 0.000 0.345 59 Y C -0.549 175.443 175.900 0.154 0.000 0.998 59 Y CA -0.978 57.190 58.100 0.113 0.000 1.059 59 Y CB 2.186 40.712 38.460 0.111 0.000 1.234 59 Y HN 0.513 nan 8.280 nan 0.000 0.461 60 D N 3.096 123.723 120.400 0.378 0.000 2.620 60 D HA 0.372 4.992 4.640 -0.034 0.000 0.252 60 D C -1.253 175.322 176.300 0.458 0.000 1.207 60 D CA -0.308 53.941 54.000 0.415 0.000 0.884 60 D CB 2.364 43.474 40.800 0.515 0.000 1.262 60 D HN 0.435 nan 8.370 nan 0.000 0.552 61 L N 3.269 124.704 121.223 0.355 0.000 2.282 61 L HA 0.346 4.665 4.340 -0.034 0.000 0.288 61 L C -0.085 176.992 176.870 0.344 0.000 1.033 61 L CA -0.521 54.536 54.840 0.362 0.000 0.807 61 L CB 1.184 43.386 42.059 0.240 0.000 1.209 61 L HN 0.266 nan 8.230 nan 0.000 0.423 62 H N 3.586 122.943 119.070 0.479 0.000 2.529 62 H HA 0.321 4.856 4.556 -0.035 0.000 0.348 62 H C -1.365 174.218 175.328 0.424 0.000 1.079 62 H CA -0.575 55.723 56.048 0.416 0.000 1.198 62 H CB 2.035 32.092 29.762 0.492 0.000 1.521 62 H HN 0.492 nan 8.280 nan 0.000 0.514 63 Y N 0.193 120.670 120.300 0.295 0.000 2.328 63 Y HA 0.303 4.833 4.550 -0.033 0.000 0.336 63 Y C -0.981 175.036 175.900 0.196 0.000 0.960 63 Y CA -1.404 56.857 58.100 0.269 0.000 1.134 63 Y CB 0.861 39.435 38.460 0.190 0.000 1.166 63 Y HN 0.529 nan 8.280 nan 0.000 0.464 64 W N 7.017 128.377 121.300 0.100 0.000 2.433 64 W HA 0.713 5.353 4.660 -0.034 0.000 0.315 64 W C -1.899 174.653 176.519 0.055 0.000 1.087 64 W CA -1.182 56.087 57.345 -0.126 0.000 1.205 64 W CB 1.147 30.386 29.460 -0.369 0.000 1.288 64 W HN 0.606 nan 8.180 nan 0.000 0.504 65 L N 7.278 128.074 121.223 -0.710 0.000 2.325 65 L HA 0.578 4.897 4.340 -0.034 0.000 0.281 65 L C 0.826 177.000 176.870 -1.160 0.000 1.004 65 L CA -1.068 53.411 54.840 -0.601 0.000 0.823 65 L CB 1.199 43.076 42.059 -0.304 0.000 1.236 65 L HN 0.627 nan 8.230 nan 0.000 0.415 66 G N 1.223 109.494 108.800 -0.882 0.000 2.444 66 G HA2 0.123 4.062 3.960 -0.034 0.000 0.268 66 G HA3 0.123 4.062 3.960 -0.034 0.000 0.268 66 G C 0.397 175.110 174.900 -0.310 0.000 1.203 66 G CA -0.469 44.224 45.100 -0.678 0.000 0.835 66 G HN 0.846 nan 8.290 nan 0.000 0.543 67 N N 0.164 118.726 118.700 -0.230 0.000 2.588 67 N HA -0.080 4.639 4.740 -0.034 0.000 0.190 67 N C 0.766 176.246 175.510 -0.050 0.000 1.094 67 N CA 0.665 53.640 53.050 -0.125 0.000 0.921 67 N CB 0.301 38.736 38.487 -0.087 0.000 0.959 67 N HN 0.516 nan 8.380 nan 0.000 0.448 68 E N 0.064 120.257 120.200 -0.013 0.000 2.660 68 E HA 0.068 4.398 4.350 -0.034 0.000 0.216 68 E C 0.167 176.783 176.600 0.027 0.000 0.986 68 E CA -0.144 56.270 56.400 0.023 0.000 1.037 68 E CB -0.192 29.544 29.700 0.061 0.000 1.041 68 E HN 0.366 nan 8.360 nan 0.000 0.480 69 C N 1.580 120.885 119.300 0.008 0.000 2.657 69 C HA 0.583 5.023 4.460 -0.034 0.000 0.404 69 C C 1.248 176.236 174.990 -0.003 0.000 1.291 69 C CA -0.910 58.113 59.018 0.009 0.000 2.218 69 C CB 0.251 27.993 27.740 0.003 0.000 2.687 69 C HN 0.261 nan 8.230 nan 0.000 0.634 70 S N 1.382 117.073 115.700 -0.016 0.000 2.610 70 S HA 0.226 4.676 4.470 -0.034 0.000 0.273 70 S C 0.781 175.380 174.600 -0.002 0.000 1.274 70 S CA -0.092 58.111 58.200 0.005 0.000 1.023 70 S CB 1.197 64.397 63.200 -0.001 0.000 0.962 70 S HN 1.003 nan 8.310 nan 0.000 0.523 71 Q N 1.234 121.082 119.800 0.079 0.000 2.152 71 Q HA -0.275 4.044 4.340 -0.034 0.000 0.206 71 Q C 1.597 177.620 176.000 0.039 0.000 0.985 71 Q CA 2.328 58.190 55.803 0.097 0.000 0.863 71 Q CB -0.449 28.407 28.738 0.197 0.000 0.904 71 Q HN 0.930 nan 8.270 nan 0.000 0.422 72 D N -0.370 119.970 120.400 -0.100 0.000 2.182 72 D HA -0.235 4.384 4.640 -0.034 0.000 0.201 72 D C 1.212 177.355 176.300 -0.262 0.000 0.986 72 D CA 1.586 55.362 54.000 -0.373 0.000 0.847 72 D CB -0.231 39.816 40.800 -1.255 0.000 0.942 72 D HN 0.564 nan 8.370 nan 0.000 0.467 73 E N 0.637 120.704 120.200 -0.222 0.000 2.076 73 E HA -0.088 4.242 4.350 -0.034 0.000 0.190 73 E C 2.484 179.064 176.600 -0.033 0.000 0.979 73 E CA 1.202 57.519 56.400 -0.137 0.000 0.807 73 E CB 0.037 29.666 29.700 -0.118 0.000 0.761 73 E HN 0.392 nan 8.360 nan 0.000 0.454 74 S N 0.700 116.390 115.700 -0.017 0.000 2.402 74 S HA -0.082 4.367 4.470 -0.034 0.000 0.229 74 S C 2.178 176.778 174.600 -0.000 0.000 1.021 74 S CA 0.891 59.105 58.200 0.023 0.000 0.974 74 S CB -0.629 62.581 63.200 0.017 0.000 0.800 74 S HN 0.324 nan 8.310 nan 0.000 0.484 75 G N 1.719 110.507 108.800 -0.020 0.000 2.404 75 G HA2 0.089 4.028 3.960 -0.034 0.000 0.215 75 G HA3 0.089 4.028 3.960 -0.034 0.000 0.215 75 G C 1.660 176.499 174.900 -0.103 0.000 1.174 75 G CA 0.743 45.819 45.100 -0.040 0.000 0.780 75 G HN 0.718 nan 8.290 nan 0.000 0.537 76 A N 1.216 123.978 122.820 -0.098 0.000 1.902 76 A HA 0.275 4.575 4.320 -0.034 0.000 0.217 76 A C 2.821 180.315 177.584 -0.149 0.000 1.181 76 A CA 2.240 54.148 52.037 -0.216 0.000 0.623 76 A CB -0.828 18.133 19.000 -0.065 0.000 0.818 76 A HN 0.794 nan 8.150 nan 0.000 0.443 77 A N -0.123 122.727 122.820 0.050 0.000 1.908 77 A HA 0.113 4.412 4.320 -0.034 0.000 0.218 77 A C 2.490 180.007 177.584 -0.112 0.000 1.181 77 A CA 2.240 54.363 52.037 0.143 0.000 0.627 77 A CB -0.966 18.156 19.000 0.203 0.000 0.818 77 A HN 1.054 nan 8.150 nan 0.000 0.445 78 A N -0.294 122.346 122.820 -0.300 0.000 1.898 78 A HA 0.002 4.302 4.320 -0.034 0.000 0.216 78 A C 2.113 179.487 177.584 -0.351 0.000 1.181 78 A CA 1.389 53.071 52.037 -0.591 0.000 0.620 78 A CB -0.536 18.210 19.000 -0.423 0.000 0.819 78 A HN 0.486 nan 8.150 nan 0.000 0.442 79 I N -1.688 118.718 120.570 -0.274 0.000 2.252 79 I HA -0.232 3.918 4.170 -0.034 0.000 0.245 79 I C 2.264 178.266 176.117 -0.192 0.000 1.102 79 I CA 1.277 62.422 61.300 -0.258 0.000 1.385 79 I CB -0.392 37.405 38.000 -0.338 0.000 1.064 79 I HN 0.344 nan 8.210 nan 0.000 0.414 80 F N 0.781 120.683 119.950 -0.080 0.000 2.171 80 F HA -0.246 4.263 4.527 -0.030 0.000 0.300 80 F C 2.709 178.445 175.800 -0.108 0.000 1.090 80 F CA 1.448 59.413 58.000 -0.059 0.000 1.293 80 F CB -0.615 38.337 39.000 -0.081 0.000 1.013 80 F HN 0.017 nan 8.300 nan 0.000 0.486 81 T N -0.274 114.306 114.554 0.044 0.000 2.708 81 T HA -0.169 4.160 4.350 -0.034 0.000 0.266 81 T C 2.127 176.821 174.700 -0.011 0.000 1.037 81 T CA 1.340 63.440 62.100 -0.001 0.000 1.146 81 T CB -0.572 68.260 68.868 -0.060 0.000 0.865 81 T HN 0.011 nan 8.240 nan 0.000 0.435 82 V N 1.660 121.551 119.914 -0.038 0.000 2.255 82 V HA -0.249 3.851 4.120 -0.034 0.000 0.247 82 V C 2.657 178.776 176.094 0.042 0.000 1.051 82 V CA 1.786 64.079 62.300 -0.011 0.000 1.018 82 V CB -0.715 31.084 31.823 -0.040 0.000 0.641 82 V HN 0.543 nan 8.190 nan 0.000 0.445 83 Q N -0.901 118.954 119.800 0.092 0.000 2.096 83 Q HA -0.244 4.076 4.340 -0.034 0.000 0.204 83 Q C 2.266 178.423 176.000 0.263 0.000 0.982 83 Q CA 1.617 57.551 55.803 0.219 0.000 0.850 83 Q CB -0.353 28.593 28.738 0.347 0.000 0.901 83 Q HN 0.429 nan 8.270 nan 0.000 0.422 84 L N 1.393 122.629 121.223 0.023 0.000 2.083 84 L HA -0.182 4.138 4.340 -0.034 0.000 0.209 84 L C 1.946 178.776 176.870 -0.067 0.000 1.083 84 L CA 1.827 56.482 54.840 -0.308 0.000 0.752 84 L CB -0.587 41.141 42.059 -0.551 0.000 0.899 84 L HN 0.199 nan 8.230 nan 0.000 0.433 85 D N -0.764 119.629 120.400 -0.012 0.000 2.117 85 D HA -0.196 4.423 4.640 -0.034 0.000 0.197 85 D C 1.618 177.947 176.300 0.048 0.000 0.987 85 D CA 1.190 55.199 54.000 0.015 0.000 0.829 85 D CB 0.070 40.886 40.800 0.026 0.000 0.961 85 D HN 0.333 nan 8.370 nan 0.000 0.460 86 D N -0.779 119.670 120.400 0.082 0.000 2.117 86 D HA -0.187 4.432 4.640 -0.034 0.000 0.197 86 D C 1.862 178.230 176.300 0.113 0.000 0.987 86 D CA 0.675 54.727 54.000 0.088 0.000 0.829 86 D CB -0.645 40.214 40.800 0.097 0.000 0.961 86 D HN 0.387 nan 8.370 nan 0.000 0.460 87 Y N 1.077 121.411 120.300 0.058 0.000 2.274 87 Y HA -0.069 4.460 4.550 -0.034 0.000 0.290 87 Y C 1.555 177.455 175.900 0.000 0.000 1.145 87 Y CA 1.057 59.203 58.100 0.076 0.000 1.203 87 Y CB -0.077 38.495 38.460 0.186 0.000 0.984 87 Y HN -0.100 nan 8.280 nan 0.000 0.533 88 L N 1.377 122.629 121.223 0.048 0.000 2.805 88 L HA 0.108 4.428 4.340 -0.034 0.000 0.237 88 L C -0.023 176.828 176.870 -0.031 0.000 1.252 88 L CA 0.313 55.110 54.840 -0.073 0.000 1.064 88 L CB -1.092 40.839 42.059 -0.213 0.000 1.361 88 L HN 0.371 nan 8.230 nan 0.000 0.474 89 N N -0.011 118.662 118.700 -0.043 0.000 2.714 89 N HA -0.249 4.470 4.740 -0.034 0.000 0.250 89 N C 1.116 176.638 175.510 0.020 0.000 1.117 89 N CA 0.382 53.423 53.050 -0.014 0.000 0.719 89 N CB -1.035 37.447 38.487 -0.009 0.000 1.081 89 N HN 0.642 nan 8.380 nan 0.000 0.557 90 G N -0.358 108.460 108.800 0.029 0.000 2.168 90 G HA2 -0.421 3.518 3.960 -0.034 0.000 0.263 90 G HA3 -0.421 3.518 3.960 -0.034 0.000 0.263 90 G C 0.918 175.854 174.900 0.059 0.000 0.977 90 G CA 0.745 45.869 45.100 0.039 0.000 0.659 90 G HN 0.561 nan 8.290 nan 0.000 0.533 91 R N 0.317 120.871 120.500 0.089 0.000 2.235 91 R HA 0.344 4.663 4.340 -0.034 0.000 0.213 91 R C 1.676 178.081 176.300 0.175 0.000 1.059 91 R CA 0.821 57.003 56.100 0.137 0.000 0.997 91 R CB -0.030 30.389 30.300 0.199 0.000 0.884 91 R HN 0.677 nan 8.270 nan 0.000 0.462 92 A N 1.450 124.368 122.820 0.163 0.000 2.407 92 A HA 0.345 4.645 4.320 -0.034 0.000 0.248 92 A C 0.146 177.789 177.584 0.098 0.000 1.082 92 A CA -0.353 51.791 52.037 0.180 0.000 0.785 92 A CB 0.747 19.832 19.000 0.142 0.000 1.020 92 A HN -0.009 nan 8.150 nan 0.000 0.489 93 V N 2.956 122.922 119.914 0.088 0.000 2.439 93 V HA 0.239 4.338 4.120 -0.034 0.000 0.282 93 V C 0.216 176.201 176.094 -0.183 0.000 1.039 93 V CA -0.310 61.965 62.300 -0.043 0.000 0.913 93 V CB 1.118 32.934 31.823 -0.010 0.000 0.983 93 V HN 0.988 nan 8.190 nan 0.000 0.460 94 Q N 3.942 123.590 119.800 -0.253 0.000 2.230 94 Q HA 0.515 4.834 4.340 -0.034 0.000 0.253 94 Q C -1.029 174.674 176.000 -0.494 0.000 0.919 94 Q CA -0.509 55.170 55.803 -0.206 0.000 0.908 94 Q CB 1.439 30.183 28.738 0.011 0.000 1.245 94 Q HN 0.715 nan 8.270 nan 0.000 0.437 95 H N 1.421 120.429 119.070 -0.104 0.000 2.782 95 H HA 0.284 4.820 4.556 -0.034 0.000 0.347 95 H C -1.012 174.061 175.328 -0.424 0.000 1.038 95 H CA -0.631 55.266 56.048 -0.250 0.000 1.255 95 H CB 1.676 31.137 29.762 -0.501 0.000 1.623 95 H HN 0.466 nan 8.280 nan 0.000 0.525 96 R N 2.297 122.554 120.500 -0.405 0.000 2.265 96 R HA 0.157 4.476 4.340 -0.034 0.000 0.314 96 R C -0.715 175.311 176.300 -0.456 0.000 1.053 96 R CA -0.376 55.208 56.100 -0.860 0.000 0.931 96 R CB 0.645 30.621 30.300 -0.541 0.000 1.024 96 R HN 0.536 nan 8.270 nan 0.000 0.457 97 E N 3.861 123.763 120.200 -0.497 0.000 2.199 97 E HA 0.261 4.591 4.350 -0.034 0.000 0.265 97 E C -1.082 175.245 176.600 -0.456 0.000 0.882 97 E CA -0.726 55.437 56.400 -0.396 0.000 0.759 97 E CB 2.307 31.644 29.700 -0.605 0.000 1.148 97 E HN 0.288 nan 8.360 nan 0.000 0.412 98 V N 2.633 122.346 119.914 -0.335 0.000 2.513 98 V HA 0.185 4.285 4.120 -0.034 0.000 0.299 98 V C 0.449 176.369 176.094 -0.290 0.000 1.035 98 V CA -0.865 61.206 62.300 -0.381 0.000 0.889 98 V CB 1.830 33.534 31.823 -0.198 0.000 0.988 98 V HN 0.611 nan 8.190 nan 0.000 0.440 99 Q N 2.392 121.874 119.800 -0.530 0.000 2.283 99 Q HA 0.210 4.529 4.340 -0.034 0.000 0.301 99 Q C 1.265 177.177 176.000 -0.146 0.000 1.063 99 Q CA 1.379 56.979 55.803 -0.339 0.000 0.952 99 Q CB 0.248 28.671 28.738 -0.525 0.000 1.166 99 Q HN 1.237 nan 8.270 nan 0.000 0.381 100 G N 3.495 112.218 108.800 -0.128 0.000 2.234 100 G HA2 -0.292 3.647 3.960 -0.034 0.000 0.260 100 G HA3 -0.292 3.647 3.960 -0.034 0.000 0.260 100 G C 0.121 174.673 174.900 -0.579 0.000 0.987 100 G CA 0.319 45.262 45.100 -0.261 0.000 0.625 100 G HN 0.654 nan 8.290 nan 0.000 0.532 101 F N 1.483 121.430 119.950 -0.005 0.000 2.815 101 F HA 0.429 4.935 4.527 -0.035 0.000 0.335 101 F C 0.589 176.383 175.800 -0.011 0.000 1.179 101 F CA -0.712 57.281 58.000 -0.012 0.000 1.204 101 F CB 0.631 39.599 39.000 -0.052 0.000 1.050 101 F HN 0.014 nan 8.300 nan 0.000 0.510 102 E N 0.799 121.077 120.200 0.129 0.000 2.418 102 E HA 0.162 4.491 4.350 -0.034 0.000 0.261 102 E C 0.608 177.273 176.600 0.109 0.000 1.070 102 E CA -0.058 56.400 56.400 0.097 0.000 0.931 102 E CB 0.358 30.184 29.700 0.211 0.000 0.954 102 E HN 0.231 nan 8.360 nan 0.000 0.439 103 S N 1.045 116.798 115.700 0.088 0.000 2.579 103 S HA 0.304 4.753 4.470 -0.034 0.000 0.275 103 S C 1.186 175.826 174.600 0.067 0.000 1.345 103 S CA -0.319 57.927 58.200 0.078 0.000 1.031 103 S CB 1.407 64.647 63.200 0.066 0.000 0.892 103 S HN 0.606 nan 8.310 nan 0.000 0.529 104 A N 2.812 125.651 122.820 0.030 0.000 1.892 104 A HA -0.092 4.207 4.320 -0.034 0.000 0.218 104 A C 2.324 179.865 177.584 -0.071 0.000 1.188 104 A CA 2.383 54.418 52.037 -0.003 0.000 0.631 104 A CB -2.102 16.898 19.000 -0.000 0.000 0.822 104 A HN 0.934 nan 8.150 nan 0.000 0.447 105 T N -0.835 113.662 114.554 -0.096 0.000 2.635 105 T HA -0.211 4.119 4.350 -0.034 0.000 0.267 105 T C 1.619 175.946 174.700 -0.623 0.000 1.040 105 T CA 1.783 63.738 62.100 -0.242 0.000 1.156 105 T CB -0.484 68.299 68.868 -0.143 0.000 0.863 105 T HN 0.465 nan 8.240 nan 0.000 0.430 106 F N 1.618 121.196 119.950 -0.622 0.000 2.069 106 F HA -0.061 4.446 4.527 -0.034 0.000 0.298 106 F C 2.043 177.612 175.800 -0.385 0.000 1.113 106 F CA 1.210 58.757 58.000 -0.755 0.000 1.214 106 F CB -0.522 38.284 39.000 -0.324 0.000 0.978 106 F HN 0.046 nan 8.300 nan 0.000 0.474 107 L N -0.212 120.989 121.223 -0.037 0.000 2.127 107 L HA -0.187 4.133 4.340 -0.034 0.000 0.211 107 L C 2.636 179.465 176.870 -0.068 0.000 1.089 107 L CA 1.209 56.049 54.840 -0.000 0.000 0.757 107 L CB -1.487 40.596 42.059 0.040 0.000 0.899 107 L HN 0.362 nan 8.230 nan 0.000 0.434 108 G N -1.364 107.318 108.800 -0.197 0.000 2.509 108 G HA2 -0.234 3.705 3.960 -0.034 0.000 0.218 108 G HA3 -0.234 3.705 3.960 -0.034 0.000 0.218 108 G C 1.097 175.925 174.900 -0.120 0.000 1.124 108 G CA 0.119 45.129 45.100 -0.151 0.000 0.776 108 G HN 0.297 nan 8.290 nan 0.000 0.547 109 Y N -0.373 119.784 120.300 -0.237 0.000 2.516 109 Y HA 0.283 4.812 4.550 -0.035 0.000 0.291 109 Y C 0.313 175.788 175.900 -0.709 0.000 1.131 109 Y CA -1.130 56.657 58.100 -0.521 0.000 1.281 109 Y CB -0.280 37.680 38.460 -0.833 0.000 1.013 109 Y HN 0.105 nan 8.280 nan 0.000 0.554 110 F N 0.025 119.910 119.950 -0.108 0.000 2.359 110 F HA 0.362 4.868 4.527 -0.034 0.000 0.370 110 F C 1.039 176.784 175.800 -0.092 0.000 1.077 110 F CA -1.428 56.506 58.000 -0.109 0.000 1.136 110 F CB 0.950 39.858 39.000 -0.154 0.000 1.387 110 F HN -0.309 nan 8.300 nan 0.000 0.468 111 K N 0.786 121.199 120.400 0.021 0.000 2.015 111 K HA -0.211 4.088 4.320 -0.034 0.000 0.220 111 K C 1.626 178.230 176.600 0.007 0.000 1.055 111 K CA 1.977 58.264 56.287 0.000 0.000 0.951 111 K CB -0.481 32.005 32.500 -0.024 0.000 0.725 111 K HN 0.503 nan 8.250 nan 0.000 0.449 112 S N 0.269 115.974 115.700 0.009 0.000 2.930 112 S HA 0.358 4.808 4.470 -0.034 0.000 0.257 112 S C 0.726 175.309 174.600 -0.029 0.000 1.208 112 S CA -0.286 57.904 58.200 -0.016 0.000 1.233 112 S CB -1.068 62.114 63.200 -0.029 0.000 0.900 112 S HN 0.540 nan 8.310 nan 0.000 0.472 113 G N 1.216 110.009 108.800 -0.012 0.000 2.801 113 G HA2 -0.222 3.718 3.960 -0.034 0.000 0.244 113 G HA3 -0.222 3.718 3.960 -0.034 0.000 0.244 113 G C -0.540 174.266 174.900 -0.155 0.000 1.385 113 G CA -0.272 44.789 45.100 -0.066 0.000 0.894 113 G HN 0.659 nan 8.290 nan 0.000 0.562 114 L N -0.214 120.841 121.223 -0.281 0.000 2.325 114 L HA 0.633 4.952 4.340 -0.034 0.000 0.279 114 L C 0.331 176.886 176.870 -0.525 0.000 1.054 114 L CA -0.842 53.731 54.840 -0.445 0.000 0.804 114 L CB 1.827 43.605 42.059 -0.469 0.000 1.200 114 L HN 0.600 nan 8.230 nan 0.000 0.436 115 K N 2.624 122.749 120.400 -0.458 0.000 2.449 115 K HA 0.323 4.622 4.320 -0.034 0.000 0.257 115 K C -1.469 174.971 176.600 -0.267 0.000 0.989 115 K CA -0.349 55.708 56.287 -0.383 0.000 0.916 115 K CB 0.393 32.723 32.500 -0.283 0.000 1.136 115 K HN 0.157 nan 8.250 nan 0.000 0.439 116 Y N 4.223 124.491 120.300 -0.053 0.000 2.504 116 Y HA 0.249 4.779 4.550 -0.033 0.000 0.351 116 Y C 0.235 176.134 175.900 -0.002 0.000 0.988 116 Y CA -0.808 57.308 58.100 0.028 0.000 1.239 116 Y CB 0.403 38.942 38.460 0.131 0.000 1.128 116 Y HN 0.352 nan 8.280 nan 0.000 0.525 117 K N 2.085 122.529 120.400 0.073 0.000 2.164 117 K HA 0.598 4.898 4.320 -0.034 0.000 0.258 117 K C -0.725 175.965 176.600 0.149 0.000 0.951 117 K CA -1.312 54.975 56.287 -0.001 0.000 0.844 117 K CB 1.615 33.969 32.500 -0.243 0.000 1.099 117 K HN 0.213 nan 8.250 nan 0.000 0.435 118 K N 1.147 121.655 120.400 0.180 0.000 2.397 118 K HA 0.314 4.614 4.320 -0.034 0.000 0.265 118 K C 0.764 177.589 176.600 0.374 0.000 0.982 118 K CA 0.873 57.303 56.287 0.238 0.000 0.931 118 K CB 0.005 32.603 32.500 0.162 0.000 0.943 118 K HN 0.974 nan 8.250 nan 0.000 0.501 119 G N -0.817 108.170 108.800 0.313 0.000 2.568 119 G HA2 0.274 4.213 3.960 -0.034 0.000 0.222 119 G HA3 0.274 4.213 3.960 -0.034 0.000 0.222 119 G C 0.149 175.172 174.900 0.204 0.000 1.321 119 G CA -0.145 45.109 45.100 0.256 0.000 0.893 119 G HN 1.360 nan 8.290 nan 0.000 0.569 120 G N -3.281 105.403 108.800 -0.193 0.000 2.340 120 G HA2 0.519 4.458 3.960 -0.034 0.000 0.282 120 G HA3 0.519 4.458 3.960 -0.034 0.000 0.282 120 G C -0.568 174.112 174.900 -0.366 0.000 1.312 120 G CA 0.465 45.233 45.100 -0.553 0.000 0.942 120 G HN 1.898 nan 8.290 nan 0.000 0.495 121 V N 1.066 120.794 119.914 -0.309 0.000 2.775 121 V HA 0.573 4.672 4.120 -0.034 0.000 0.299 121 V C 1.404 177.414 176.094 -0.141 0.000 1.062 121 V CA 0.230 62.408 62.300 -0.203 0.000 1.063 121 V CB 1.079 32.795 31.823 -0.178 0.000 0.994 121 V HN 1.809 nan 8.190 nan 0.000 0.483 122 A N 3.173 125.926 122.820 -0.112 0.000 2.445 122 A HA 0.403 4.703 4.320 -0.034 0.000 0.242 122 A C 0.752 178.261 177.584 -0.125 0.000 1.075 122 A CA 0.222 52.207 52.037 -0.087 0.000 0.777 122 A CB 0.223 19.189 19.000 -0.056 0.000 1.013 122 A HN 0.993 nan 8.150 nan 0.000 0.493 123 S N 0.713 116.344 115.700 -0.114 0.000 2.563 123 S HA 0.261 4.710 4.470 -0.034 0.000 0.284 123 S C 1.403 175.858 174.600 -0.242 0.000 1.331 123 S CA 0.198 58.279 58.200 -0.197 0.000 1.047 123 S CB 0.460 63.608 63.200 -0.086 0.000 0.859 123 S HN 1.268 nan 8.310 nan 0.000 0.514 124 G N 3.360 111.844 108.800 -0.526 0.000 2.985 124 G HA2 0.153 4.093 3.960 -0.034 0.000 0.209 124 G HA3 0.153 4.093 3.960 -0.034 0.000 0.209 124 G C 0.376 175.256 174.900 -0.034 0.000 1.165 124 G CA -0.378 44.437 45.100 -0.476 0.000 0.776 124 G HN 0.632 nan 8.290 nan 0.000 0.541 125 F N 0.000 119.969 119.950 0.031 0.000 2.286 125 F HA 0.000 4.523 4.527 -0.007 0.000 0.279 125 F CA 0.000 58.087 58.000 0.146 0.000 1.383 125 F CB 0.000 39.052 39.000 0.087 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574