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 2xqw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDAERLKHL IVTPSGAGEQ NMIGMTPTVI AVHYLDETEQ WEKFGLEKRQ DATA SEQUENCE GALELIKKGY TQQLAFRQPS SAFAAFVKRA PSTWLTAYVV KVFSLAVNLI DATA SEQUENCE AIDSQVLcGA VKWLILEKQK PDGVFQEDAP VIHQEMIGGL RNNNEKDMAL DATA SEQUENCE TAFVLISLQE AKDIcEEQVN SLPGSITKAG DFLEANYMNL QRSYTVAIAG DATA SEQUENCE YALAQMGRLK GPLLNKFLTT AKDKNRWEDP GKQLYNVEAT SYALLALLQL DATA SEQUENCE KDFDFVPPVV RWLNEQRYYG GGYGSTQATF MVFQALAQYQ KDAP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.410 176.300 0.184 0.000 1.140 1 M CA 0.000 55.406 55.300 0.177 0.000 0.988 1 M CB 0.000 32.674 32.600 0.123 0.000 1.302 2 L N 3.358 124.698 121.223 0.195 0.000 2.780 2 L HA -0.021 4.318 4.340 -0.001 0.000 0.275 2 L C 0.478 177.492 176.870 0.240 0.000 1.153 2 L CA 0.369 55.306 54.840 0.163 0.000 0.993 2 L CB -0.438 41.641 42.059 0.034 0.000 1.319 2 L HN 0.649 nan 8.230 nan 0.000 0.479 3 D N 3.154 123.688 120.400 0.223 0.000 2.772 3 D HA -0.073 4.567 4.640 -0.001 0.000 0.227 3 D C 1.084 177.503 176.300 0.198 0.000 1.114 3 D CA 0.794 54.902 54.000 0.181 0.000 0.832 3 D CB 1.117 42.001 40.800 0.139 0.000 1.154 3 D HN 0.599 nan 8.370 nan 0.000 0.514 4 A N 4.667 127.598 122.820 0.185 0.000 1.869 4 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 4 A C 1.996 179.774 177.584 0.322 0.000 1.203 4 A CA 2.088 54.271 52.037 0.243 0.000 0.638 4 A CB -0.798 18.346 19.000 0.239 0.000 0.831 4 A HN 0.836 nan 8.150 nan 0.000 0.450 5 E N -0.518 119.788 120.200 0.175 0.000 2.187 5 E HA -0.276 4.074 4.350 -0.001 0.000 0.199 5 E C 2.056 178.706 176.600 0.083 0.000 1.004 5 E CA 1.590 58.025 56.400 0.058 0.000 0.813 5 E CB -0.249 29.449 29.700 -0.004 0.000 0.736 5 E HN 0.586 nan 8.360 nan 0.000 0.468 6 R N 0.480 121.045 120.500 0.107 0.000 2.328 6 R HA 0.085 4.424 4.340 -0.001 0.000 0.200 6 R C 1.585 178.007 176.300 0.203 0.000 0.983 6 R CA 0.818 56.948 56.100 0.050 0.000 1.062 6 R CB -0.806 29.454 30.300 -0.066 0.000 0.956 6 R HN 0.201 nan 8.270 nan 0.000 0.479 7 L N -0.825 120.550 121.223 0.253 0.000 2.959 7 L HA 0.196 4.536 4.340 -0.001 0.000 0.259 7 L C 1.308 178.292 176.870 0.189 0.000 1.185 7 L CA -0.075 54.848 54.840 0.139 0.000 0.998 7 L CB 0.537 42.540 42.059 -0.094 0.000 1.337 7 L HN 0.233 nan 8.230 nan 0.000 0.555 8 K N 0.356 120.941 120.400 0.309 0.000 2.113 8 K HA -0.202 4.118 4.320 -0.001 0.000 0.208 8 K C 1.989 178.683 176.600 0.157 0.000 1.047 8 K CA 1.723 58.145 56.287 0.225 0.000 0.928 8 K CB -0.250 32.291 32.500 0.068 0.000 0.716 8 K HN 0.485 nan 8.250 nan 0.000 0.446 9 H N 0.476 119.578 119.070 0.052 0.000 2.545 9 H HA -0.006 4.549 4.556 -0.001 0.000 0.282 9 H C 1.540 176.888 175.328 0.032 0.000 1.020 9 H CA 0.720 56.788 56.048 0.032 0.000 1.243 9 H CB -0.383 29.386 29.762 0.010 0.000 1.377 9 H HN 0.189 nan 8.280 nan 0.000 0.581 10 L N 0.874 121.830 121.223 -0.445 0.000 2.552 10 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 10 L C 0.723 177.519 176.870 -0.124 0.000 1.146 10 L CA 0.220 54.853 54.840 -0.345 0.000 0.858 10 L CB 0.049 41.819 42.059 -0.481 0.000 0.969 10 L HN 0.118 nan 8.230 nan 0.000 0.451 11 I N 1.909 122.463 120.570 -0.026 0.000 2.287 11 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 11 I C -0.311 175.837 176.117 0.051 0.000 1.069 11 I CA -0.321 61.003 61.300 0.040 0.000 1.237 11 I CB 0.964 39.036 38.000 0.121 0.000 1.418 11 I HN -0.171 nan 8.210 nan 0.000 0.481 12 V N 2.812 122.753 119.914 0.045 0.000 2.789 12 V HA 0.599 4.719 4.120 -0.001 0.000 0.311 12 V C -0.066 176.061 176.094 0.056 0.000 1.073 12 V CA -0.459 61.872 62.300 0.052 0.000 0.921 12 V CB 1.933 33.787 31.823 0.051 0.000 1.009 12 V HN 0.710 nan 8.190 nan 0.000 0.426 13 T N 3.862 118.449 114.554 0.056 0.000 2.780 13 T HA 0.648 4.997 4.350 -0.001 0.000 0.294 13 T C -2.297 172.439 174.700 0.059 0.000 0.949 13 T CA -1.328 60.806 62.100 0.056 0.000 1.074 13 T CB 0.919 69.819 68.868 0.052 0.000 0.910 13 T HN 0.798 nan 8.240 nan 0.000 0.501 14 P HA 0.378 nan 4.420 nan 0.000 0.275 14 P C -0.934 176.406 177.300 0.068 0.000 1.227 14 P CA -0.269 62.872 63.100 0.068 0.000 0.781 14 P CB 0.786 32.535 31.700 0.082 0.000 0.906 15 S N 0.380 116.116 115.700 0.059 0.000 2.565 15 S HA 0.843 5.312 4.470 -0.001 0.000 0.269 15 S C -0.195 174.436 174.600 0.051 0.000 1.153 15 S CA -0.148 58.092 58.200 0.066 0.000 0.835 15 S CB 1.510 64.748 63.200 0.063 0.000 1.122 15 S HN 0.923 nan 8.310 nan 0.000 0.462 16 G N 0.533 109.379 108.800 0.077 0.000 2.447 16 G HA2 0.468 4.428 3.960 -0.001 0.000 0.220 16 G HA3 0.468 4.428 3.960 -0.001 0.000 0.220 16 G C -0.041 174.886 174.900 0.045 0.000 1.261 16 G CA -0.071 45.065 45.100 0.060 0.000 1.000 16 G HN 1.891 nan 8.290 nan 0.000 0.515 17 A N -1.380 121.375 122.820 -0.108 0.000 2.717 17 A HA 0.852 5.171 4.320 -0.001 0.000 0.262 17 A C 2.164 179.151 177.584 -0.996 0.000 1.483 17 A CA 0.933 52.645 52.037 -0.542 0.000 0.889 17 A CB -0.061 18.769 19.000 -0.283 0.000 1.604 17 A HN 2.485 nan 8.150 nan 0.000 0.523 18 G N -1.009 106.777 108.800 -1.690 0.000 2.550 18 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.222 18 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.222 18 G C 1.105 175.757 174.900 -0.414 0.000 1.113 18 G CA 1.660 46.170 45.100 -0.983 0.000 0.748 18 G HN 0.786 nan 8.290 nan 0.000 0.585 19 E N -0.710 119.271 120.200 -0.365 0.000 2.110 19 E HA 0.031 4.381 4.350 -0.001 0.000 0.193 19 E C 2.656 179.137 176.600 -0.199 0.000 0.950 19 E CA 0.132 56.420 56.400 -0.186 0.000 0.840 19 E CB -0.027 29.612 29.700 -0.102 0.000 0.809 19 E HN 0.394 nan 8.360 nan 0.000 0.465 20 Q N 0.821 120.452 119.800 -0.282 0.000 2.224 20 Q HA -0.157 4.182 4.340 -0.001 0.000 0.203 20 Q C 1.852 177.783 176.000 -0.114 0.000 0.970 20 Q CA 1.088 56.738 55.803 -0.255 0.000 0.865 20 Q CB -0.160 28.429 28.738 -0.248 0.000 0.922 20 Q HN 0.124 nan 8.270 nan 0.000 0.445 21 N N 0.383 119.021 118.700 -0.103 0.000 2.084 21 N HA -0.159 4.581 4.740 -0.001 0.000 0.190 21 N C 1.618 177.143 175.510 0.026 0.000 1.030 21 N CA 1.275 54.317 53.050 -0.015 0.000 0.849 21 N CB 0.066 38.560 38.487 0.012 0.000 1.012 21 N HN 0.064 nan 8.380 nan 0.000 0.423 22 M N 0.177 119.785 119.600 0.013 0.000 2.279 22 M HA -0.042 4.438 4.480 -0.001 0.000 0.264 22 M C 1.840 178.234 176.300 0.156 0.000 1.062 22 M CA 0.898 56.252 55.300 0.089 0.000 1.099 22 M CB -0.862 31.798 32.600 0.100 0.000 1.394 22 M HN 0.312 nan 8.290 nan 0.000 0.426 23 I N -0.721 119.896 120.570 0.077 0.000 2.315 23 I HA -0.159 4.011 4.170 -0.001 0.000 0.248 23 I C 2.452 178.619 176.117 0.082 0.000 1.117 23 I CA 1.220 62.562 61.300 0.070 0.000 1.404 23 I CB -0.808 37.166 38.000 -0.043 0.000 1.071 23 I HN 0.303 nan 8.210 nan 0.000 0.419 24 G N 0.397 109.234 108.800 0.061 0.000 2.403 24 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 24 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 24 G C 1.734 176.690 174.900 0.093 0.000 1.154 24 G CA 0.217 45.359 45.100 0.070 0.000 0.784 24 G HN 0.229 nan 8.290 nan 0.000 0.538 25 M N 0.810 120.476 119.600 0.110 0.000 2.202 25 M HA -0.077 4.403 4.480 -0.001 0.000 0.262 25 M C 2.486 178.876 176.300 0.149 0.000 1.063 25 M CA 1.575 56.951 55.300 0.127 0.000 1.097 25 M CB -0.215 32.474 32.600 0.148 0.000 1.382 25 M HN 0.203 nan 8.290 nan 0.000 0.413 26 T N 1.137 115.808 114.554 0.195 0.000 2.643 26 T HA -0.066 4.283 4.350 -0.001 0.000 0.264 26 T C -0.879 173.938 174.700 0.195 0.000 1.045 26 T CA 1.588 63.859 62.100 0.285 0.000 1.155 26 T CB -1.361 67.749 68.868 0.404 0.000 0.863 26 T HN 0.326 nan 8.240 nan 0.000 0.420 27 P HA -0.031 nan 4.420 nan 0.000 0.218 27 P C 1.485 178.759 177.300 -0.043 0.000 1.148 27 P CA 1.223 64.336 63.100 0.022 0.000 0.822 27 P CB -0.277 31.424 31.700 0.002 0.000 0.784 28 T N -0.767 113.792 114.554 0.008 0.000 2.732 28 T HA -0.073 4.277 4.350 -0.001 0.000 0.261 28 T C 1.888 176.588 174.700 0.000 0.000 1.040 28 T CA 1.137 63.237 62.100 0.001 0.000 1.145 28 T CB -1.049 67.843 68.868 0.040 0.000 0.866 28 T HN -0.134 nan 8.240 nan 0.000 0.427 29 V N 1.315 121.249 119.914 0.035 0.000 2.255 29 V HA -0.146 3.973 4.120 -0.001 0.000 0.247 29 V C 2.385 178.461 176.094 -0.030 0.000 1.051 29 V CA 1.492 63.811 62.300 0.031 0.000 1.018 29 V CB -0.538 31.334 31.823 0.083 0.000 0.641 29 V HN 0.346 nan 8.190 nan 0.000 0.445 30 I N 0.163 120.671 120.570 -0.102 0.000 2.394 30 I HA -0.110 4.059 4.170 -0.001 0.000 0.251 30 I C 2.308 178.318 176.117 -0.179 0.000 1.136 30 I CA 1.458 62.633 61.300 -0.207 0.000 1.425 30 I CB -0.529 37.277 38.000 -0.323 0.000 1.079 30 I HN 0.191 nan 8.210 nan 0.000 0.425 31 A N -0.721 121.937 122.820 -0.270 0.000 1.897 31 A HA -0.103 4.216 4.320 -0.001 0.000 0.215 31 A C 2.372 179.773 177.584 -0.305 0.000 1.181 31 A CA 1.756 53.538 52.037 -0.425 0.000 0.620 31 A CB -1.010 17.715 19.000 -0.458 0.000 0.821 31 A HN 0.246 nan 8.150 nan 0.000 0.443 32 V N -0.364 119.478 119.914 -0.119 0.000 2.358 32 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 32 V C 2.466 178.587 176.094 0.045 0.000 1.047 32 V CA 2.453 64.784 62.300 0.052 0.000 1.035 32 V CB -0.951 30.969 31.823 0.161 0.000 0.658 32 V HN 0.880 nan 8.190 nan 0.000 0.452 33 H N -0.778 118.254 119.070 -0.062 0.000 2.319 33 H HA -0.279 4.277 4.556 -0.001 0.000 0.299 33 H C 2.155 177.436 175.328 -0.078 0.000 1.092 33 H CA 2.538 58.549 56.048 -0.060 0.000 1.302 33 H CB -0.398 29.306 29.762 -0.096 0.000 1.373 33 H HN 0.493 nan 8.280 nan 0.000 0.497 34 Y N 0.467 120.625 120.300 -0.237 0.000 2.181 34 Y HA -0.142 4.407 4.550 -0.001 0.000 0.288 34 Y C 2.079 177.756 175.900 -0.372 0.000 1.146 34 Y CA 1.736 59.666 58.100 -0.282 0.000 1.164 34 Y CB -0.224 38.101 38.460 -0.225 0.000 0.982 34 Y HN 0.244 nan 8.280 nan 0.000 0.515 35 L N -0.385 120.562 121.223 -0.460 0.000 2.217 35 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 35 L C 1.876 178.407 176.870 -0.565 0.000 1.107 35 L CA 1.009 55.379 54.840 -0.783 0.000 0.783 35 L CB -0.461 40.652 42.059 -1.578 0.000 0.919 35 L HN 0.137 nan 8.230 nan 0.000 0.442 36 D N -0.071 120.184 120.400 -0.242 0.000 2.097 36 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 36 D C 2.235 178.430 176.300 -0.175 0.000 0.984 36 D CA 1.015 55.000 54.000 -0.025 0.000 0.826 36 D CB 0.055 40.866 40.800 0.019 0.000 0.973 36 D HN 0.194 nan 8.370 nan 0.000 0.460 37 E N -0.122 119.874 120.200 -0.339 0.000 2.072 37 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 37 E C 2.074 178.485 176.600 -0.316 0.000 0.985 37 E CA 1.288 57.489 56.400 -0.332 0.000 0.801 37 E CB -0.570 28.872 29.700 -0.430 0.000 0.750 37 E HN 0.425 nan 8.360 nan 0.000 0.452 38 T N -1.391 112.892 114.554 -0.451 0.000 3.129 38 T HA 0.048 4.397 4.350 -0.001 0.000 0.251 38 T C 0.246 174.796 174.700 -0.250 0.000 1.117 38 T CA 0.036 61.900 62.100 -0.394 0.000 1.034 38 T CB -0.288 68.215 68.868 -0.610 0.000 0.968 38 T HN 0.128 nan 8.240 nan 0.000 0.526 39 E N 0.962 121.039 120.200 -0.205 0.000 2.210 39 E HA -0.226 4.123 4.350 -0.001 0.000 0.201 39 E C 0.101 176.651 176.600 -0.083 0.000 1.339 39 E CA 0.262 56.610 56.400 -0.087 0.000 0.699 39 E CB -1.418 28.254 29.700 -0.046 0.000 1.126 39 E HN 0.710 nan 8.360 nan 0.000 0.355 40 Q N -1.155 118.534 119.800 -0.185 0.000 2.172 40 Q HA 0.063 4.403 4.340 -0.001 0.000 0.217 40 Q C 0.672 176.628 176.000 -0.073 0.000 0.832 40 Q CA -0.283 55.442 55.803 -0.130 0.000 1.010 40 Q CB 0.222 28.862 28.738 -0.164 0.000 1.133 40 Q HN 0.515 nan 8.270 nan 0.000 0.489 41 W N 0.899 122.204 121.300 0.009 0.000 2.848 41 W HA -0.074 4.586 4.660 -0.000 0.000 0.241 41 W C 1.458 178.036 176.519 0.099 0.000 1.289 41 W CA 0.610 57.993 57.345 0.064 0.000 1.396 41 W CB 0.474 29.944 29.460 0.016 0.000 1.138 41 W HN 0.303 nan 8.180 nan 0.000 0.677 42 E N -0.309 120.041 120.200 0.251 0.000 2.127 42 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 42 E C 2.160 178.846 176.600 0.143 0.000 0.964 42 E CA 0.474 56.977 56.400 0.173 0.000 0.832 42 E CB -0.060 29.706 29.700 0.110 0.000 0.790 42 E HN -0.096 nan 8.360 nan 0.000 0.465 43 K N 0.201 120.676 120.400 0.126 0.000 2.283 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.202 43 K C 1.572 178.256 176.600 0.140 0.000 1.048 43 K CA 0.801 57.152 56.287 0.107 0.000 0.948 43 K CB -0.066 32.488 32.500 0.090 0.000 0.742 43 K HN 0.118 nan 8.250 nan 0.000 0.458 44 F N 0.031 119.998 119.950 0.030 0.000 2.505 44 F HA 0.215 4.741 4.527 -0.001 0.000 0.289 44 F C 0.445 176.317 175.800 0.121 0.000 1.101 44 F CA 0.907 58.925 58.000 0.031 0.000 1.446 44 F CB 0.819 39.763 39.000 -0.093 0.000 1.123 44 F HN 0.077 nan 8.300 nan 0.000 0.564 45 G N 1.414 110.408 108.800 0.323 0.000 3.435 45 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.683 45 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.683 45 G C -0.174 174.958 174.900 0.387 0.000 1.189 45 G CA -0.219 45.022 45.100 0.235 0.000 1.069 45 G HN 0.354 nan 8.290 nan 0.000 0.508 46 L N 1.576 122.941 121.223 0.235 0.000 2.275 46 L HA 0.154 4.493 4.340 -0.001 0.000 0.215 46 L C 2.389 179.244 176.870 -0.026 0.000 1.119 46 L CA 2.760 57.668 54.840 0.113 0.000 0.790 46 L CB -0.147 41.938 42.059 0.043 0.000 0.919 46 L HN 0.751 nan 8.230 nan 0.000 0.443 47 E N -0.828 119.386 120.200 0.024 0.000 2.418 47 E HA -0.144 4.206 4.350 -0.001 0.000 0.197 47 E C 1.750 178.351 176.600 0.001 0.000 1.026 47 E CA 0.866 57.258 56.400 -0.014 0.000 0.862 47 E CB -0.470 29.229 29.700 -0.001 0.000 0.799 47 E HN 0.428 nan 8.360 nan 0.000 0.518 48 K N 0.468 120.925 120.400 0.096 0.000 2.305 48 K HA 0.085 4.405 4.320 -0.001 0.000 0.199 48 K C 2.061 178.708 176.600 0.078 0.000 1.047 48 K CA 0.409 56.810 56.287 0.190 0.000 0.976 48 K CB 0.036 32.800 32.500 0.441 0.000 0.765 48 K HN 0.027 nan 8.250 nan 0.000 0.474 49 R N 1.386 121.687 120.500 -0.331 0.000 2.081 49 R HA -0.217 4.123 4.340 -0.001 0.000 0.235 49 R C 2.350 178.444 176.300 -0.343 0.000 1.131 49 R CA 1.725 57.326 56.100 -0.833 0.000 0.960 49 R CB -0.014 29.277 30.300 -1.681 0.000 0.856 49 R HN 0.017 nan 8.270 nan 0.000 0.436 50 Q N -0.010 119.642 119.800 -0.247 0.000 2.124 50 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 50 Q C 1.822 177.779 176.000 -0.072 0.000 0.977 50 Q CA 2.151 57.866 55.803 -0.147 0.000 0.850 50 Q CB -0.715 27.951 28.738 -0.119 0.000 0.901 50 Q HN 0.449 nan 8.270 nan 0.000 0.429 51 G N 0.034 108.813 108.800 -0.035 0.000 2.418 51 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 51 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 51 G C 1.510 176.427 174.900 0.029 0.000 1.158 51 G CA 1.050 46.155 45.100 0.009 0.000 0.771 51 G HN 0.549 nan 8.290 nan 0.000 0.545 52 A N 0.293 123.146 122.820 0.054 0.000 1.933 52 A HA 0.054 4.374 4.320 -0.001 0.000 0.218 52 A C 2.335 179.943 177.584 0.040 0.000 1.175 52 A CA 1.403 53.490 52.037 0.082 0.000 0.628 52 A CB -0.390 18.715 19.000 0.175 0.000 0.814 52 A HN 0.301 nan 8.150 nan 0.000 0.444 53 L N 0.299 121.520 121.223 -0.003 0.000 2.083 53 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 53 L C 2.381 179.242 176.870 -0.014 0.000 1.083 53 L CA 1.989 56.816 54.840 -0.022 0.000 0.752 53 L CB -0.982 41.040 42.059 -0.062 0.000 0.899 53 L HN 0.526 nan 8.230 nan 0.000 0.433 54 E N -1.152 119.043 120.200 -0.007 0.000 2.077 54 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 54 E C 2.128 178.741 176.600 0.022 0.000 0.989 54 E CA 0.774 57.176 56.400 0.003 0.000 0.800 54 E CB -0.208 29.495 29.700 0.005 0.000 0.746 54 E HN 0.220 nan 8.360 nan 0.000 0.452 55 L N 1.087 122.329 121.223 0.032 0.000 2.042 55 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 55 L C 2.259 179.159 176.870 0.051 0.000 1.076 55 L CA 1.473 56.341 54.840 0.046 0.000 0.749 55 L CB -0.722 41.368 42.059 0.053 0.000 0.893 55 L HN 0.195 nan 8.230 nan 0.000 0.432 56 I N -0.842 119.751 120.570 0.039 0.000 2.179 56 I HA -0.344 3.826 4.170 -0.001 0.000 0.242 56 I C 2.395 178.536 176.117 0.039 0.000 1.088 56 I CA 1.197 62.519 61.300 0.036 0.000 1.357 56 I CB -0.398 37.607 38.000 0.008 0.000 1.051 56 I HN 0.275 nan 8.210 nan 0.000 0.409 57 K N 0.945 121.356 120.400 0.019 0.000 2.063 57 K HA -0.254 4.066 4.320 -0.001 0.000 0.208 57 K C 2.160 178.821 176.600 0.101 0.000 1.048 57 K CA 1.565 57.877 56.287 0.041 0.000 0.928 57 K CB -0.218 32.290 32.500 0.013 0.000 0.713 57 K HN 0.222 nan 8.250 nan 0.000 0.442 58 K N 0.632 121.077 120.400 0.075 0.000 2.009 58 K HA -0.162 4.157 4.320 -0.001 0.000 0.210 58 K C 2.218 178.877 176.600 0.098 0.000 1.049 58 K CA 1.823 58.157 56.287 0.079 0.000 0.929 58 K CB -0.410 32.129 32.500 0.065 0.000 0.714 58 K HN 0.223 nan 8.250 nan 0.000 0.440 59 G N 0.043 108.907 108.800 0.107 0.000 2.446 59 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.217 59 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.217 59 G C 1.445 176.432 174.900 0.146 0.000 1.168 59 G CA 1.131 46.306 45.100 0.126 0.000 0.771 59 G HN 0.540 nan 8.290 nan 0.000 0.551 60 Y N 2.016 122.310 120.300 -0.010 0.000 2.181 60 Y HA -0.155 4.395 4.550 -0.001 0.000 0.288 60 Y C 2.961 178.849 175.900 -0.020 0.000 1.146 60 Y CA 2.320 60.343 58.100 -0.128 0.000 1.164 60 Y CB -0.414 37.825 38.460 -0.368 0.000 0.982 60 Y HN 0.199 nan 8.280 nan 0.000 0.515 61 T N 1.375 115.927 114.554 -0.002 0.000 2.737 61 T HA -0.227 4.123 4.350 -0.001 0.000 0.265 61 T C 1.718 176.392 174.700 -0.043 0.000 1.038 61 T CA 1.699 63.761 62.100 -0.062 0.000 1.144 61 T CB -0.395 68.513 68.868 0.067 0.000 0.866 61 T HN 0.644 nan 8.240 nan 0.000 0.434 62 Q N 0.950 120.777 119.800 0.045 0.000 2.297 62 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 62 Q C 2.159 178.282 176.000 0.205 0.000 0.962 62 Q CA 0.981 56.846 55.803 0.104 0.000 0.879 62 Q CB -0.346 28.477 28.738 0.142 0.000 0.947 62 Q HN 0.336 nan 8.270 nan 0.000 0.462 63 Q N 1.498 121.405 119.800 0.179 0.000 2.224 63 Q HA -0.015 4.325 4.340 -0.001 0.000 0.203 63 Q C 1.909 178.105 176.000 0.325 0.000 0.970 63 Q CA 1.133 57.105 55.803 0.282 0.000 0.865 63 Q CB -0.168 28.702 28.738 0.220 0.000 0.922 63 Q HN 0.518 nan 8.270 nan 0.000 0.445 64 L N -0.531 120.753 121.223 0.102 0.000 2.275 64 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 64 L C 2.144 179.031 176.870 0.028 0.000 1.119 64 L CA 0.768 55.654 54.840 0.077 0.000 0.790 64 L CB -0.715 41.285 42.059 -0.099 0.000 0.919 64 L HN 0.241 nan 8.230 nan 0.000 0.443 65 A N -0.383 122.398 122.820 -0.065 0.000 2.125 65 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 65 A C 1.540 178.813 177.584 -0.518 0.000 1.156 65 A CA 1.275 53.104 52.037 -0.347 0.000 0.671 65 A CB -0.470 18.207 19.000 -0.538 0.000 0.794 65 A HN 0.425 nan 8.150 nan 0.000 0.459 66 F N -1.004 119.003 119.950 0.094 0.000 2.661 66 F HA 0.297 4.824 4.527 -0.000 0.000 0.306 66 F C 0.879 176.658 175.800 -0.036 0.000 1.094 66 F CA -0.546 57.507 58.000 0.088 0.000 1.254 66 F CB 0.201 39.295 39.000 0.156 0.000 1.040 66 F HN 0.018 nan 8.300 nan 0.000 0.562 67 R N 2.088 122.556 120.500 -0.054 0.000 2.537 67 R HA 0.167 4.507 4.340 -0.001 0.000 0.280 67 R C -0.192 175.853 176.300 -0.425 0.000 1.058 67 R CA 0.180 55.883 56.100 -0.661 0.000 1.057 67 R CB 0.525 30.577 30.300 -0.413 0.000 0.973 67 R HN 0.296 nan 8.270 nan 0.000 0.438 68 Q N 4.256 123.741 119.800 -0.526 0.000 2.215 68 Q HA 0.228 4.568 4.340 -0.001 0.000 0.256 68 Q C -1.786 174.054 176.000 -0.266 0.000 0.972 68 Q CA -2.117 53.498 55.803 -0.313 0.000 0.889 68 Q CB 1.657 30.221 28.738 -0.290 0.000 1.281 68 Q HN 0.493 nan 8.270 nan 0.000 0.456 69 P HA -0.220 nan 4.420 nan 0.000 0.217 69 P C 1.093 178.329 177.300 -0.106 0.000 1.148 69 P CA 1.575 64.609 63.100 -0.109 0.000 0.828 69 P CB 0.128 31.790 31.700 -0.064 0.000 0.783 70 S N -2.452 113.164 115.700 -0.141 0.000 2.555 70 S HA 0.002 4.472 4.470 -0.001 0.000 0.230 70 S C 1.300 175.796 174.600 -0.174 0.000 0.978 70 S CA 0.781 58.919 58.200 -0.102 0.000 0.934 70 S CB -0.985 62.146 63.200 -0.115 0.000 0.766 70 S HN 0.148 nan 8.310 nan 0.000 0.533 71 S N -1.235 114.295 115.700 -0.283 0.000 2.827 71 S HA -0.140 4.330 4.470 -0.001 0.000 0.269 71 S C 0.300 174.603 174.600 -0.495 0.000 1.323 71 S CA 0.564 58.591 58.200 -0.288 0.000 1.176 71 S CB -2.055 61.108 63.200 -0.062 0.000 1.436 71 S HN 1.457 nan 8.310 nan 0.000 0.673 72 A N -0.011 122.323 122.820 -0.809 0.000 2.247 72 A HA 0.854 5.174 4.320 -0.001 0.000 0.313 72 A C -0.418 176.635 177.584 -0.885 0.000 1.109 72 A CA -0.297 51.147 52.037 -0.989 0.000 0.890 72 A CB 0.454 18.225 19.000 -2.049 0.000 1.239 72 A HN 0.548 nan 8.150 nan 0.000 0.506 73 F N -1.518 118.198 119.950 -0.390 0.000 2.563 73 F HA 0.715 5.242 4.527 -0.001 0.000 0.316 73 F C 0.471 176.191 175.800 -0.133 0.000 1.076 73 F CA 0.073 57.960 58.000 -0.188 0.000 0.921 73 F CB 2.415 41.333 39.000 -0.137 0.000 1.209 73 F HN 0.807 nan 8.300 nan 0.000 0.462 74 A N 0.571 123.454 122.820 0.105 0.000 2.593 74 A HA 0.758 5.077 4.320 -0.001 0.000 0.290 74 A C 0.305 177.851 177.584 -0.064 0.000 1.126 74 A CA -0.161 51.894 52.037 0.031 0.000 0.695 74 A CB 0.846 19.863 19.000 0.027 0.000 1.290 74 A HN 0.996 nan 8.150 nan 0.000 0.414 75 A N -0.303 122.357 122.820 -0.266 0.000 1.978 75 A HA 0.322 4.641 4.320 -0.001 0.000 0.220 75 A C 0.241 177.379 177.584 -0.743 0.000 1.170 75 A CA 1.600 53.240 52.037 -0.661 0.000 0.636 75 A CB -0.534 17.905 19.000 -0.934 0.000 0.810 75 A HN 0.815 nan 8.150 nan 0.000 0.448 76 F N -2.844 117.165 119.950 0.099 0.000 2.576 76 F HA 0.416 4.943 4.527 -0.001 0.000 0.313 76 F C 1.109 177.028 175.800 0.198 0.000 1.078 76 F CA -0.848 57.276 58.000 0.207 0.000 0.921 76 F CB 1.477 40.555 39.000 0.130 0.000 1.232 76 F HN -0.099 nan 8.300 nan 0.000 0.459 77 V N -0.857 119.297 119.914 0.399 0.000 2.594 77 V HA -0.138 3.982 4.120 -0.001 0.000 0.253 77 V C 1.607 177.782 176.094 0.136 0.000 1.069 77 V CA 1.608 64.023 62.300 0.192 0.000 1.082 77 V CB -0.607 31.273 31.823 0.095 0.000 0.680 77 V HN 0.635 nan 8.190 nan 0.000 0.469 78 K N 0.433 120.936 120.400 0.172 0.000 2.404 78 K HA 0.260 4.580 4.320 -0.001 0.000 0.194 78 K C 0.940 177.621 176.600 0.134 0.000 1.023 78 K CA 0.187 56.543 56.287 0.115 0.000 1.094 78 K CB -0.207 32.338 32.500 0.076 0.000 0.841 78 K HN 0.660 nan 8.250 nan 0.000 0.523 79 R N 0.270 120.884 120.500 0.190 0.000 2.407 79 R HA 0.485 4.825 4.340 -0.001 0.000 0.303 79 R C -0.664 175.701 176.300 0.109 0.000 0.981 79 R CA -0.450 55.756 56.100 0.177 0.000 0.905 79 R CB 1.018 31.476 30.300 0.264 0.000 1.099 79 R HN 0.049 nan 8.270 nan 0.000 0.459 80 A N 5.804 128.683 122.820 0.098 0.000 2.587 80 A HA 0.125 4.445 4.320 -0.001 0.000 0.235 80 A C -2.082 175.554 177.584 0.088 0.000 1.044 80 A CA -0.656 51.436 52.037 0.092 0.000 0.754 80 A CB -0.393 18.667 19.000 0.100 0.000 0.968 80 A HN 0.562 nan 8.150 nan 0.000 0.509 81 P HA 0.155 nan 4.420 nan 0.000 0.271 81 P C -0.217 177.179 177.300 0.160 0.000 1.216 81 P CA 0.011 63.124 63.100 0.023 0.000 0.771 81 P CB 0.876 32.495 31.700 -0.135 0.000 0.864 82 S N 1.618 117.406 115.700 0.147 0.000 2.475 82 S HA 0.184 4.654 4.470 -0.001 0.000 0.281 82 S C 1.280 176.100 174.600 0.367 0.000 1.198 82 S CA -0.294 58.051 58.200 0.241 0.000 1.063 82 S CB -0.062 63.263 63.200 0.208 0.000 0.972 82 S HN 0.366 nan 8.310 nan 0.000 0.486 83 T N 4.530 119.346 114.554 0.437 0.000 2.708 83 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 83 T C 1.206 176.121 174.700 0.357 0.000 1.037 83 T CA 1.626 63.997 62.100 0.452 0.000 1.146 83 T CB -0.418 68.633 68.868 0.304 0.000 0.865 83 T HN 0.883 nan 8.240 nan 0.000 0.435 84 W N 1.239 122.638 121.300 0.165 0.000 2.381 84 W HA -0.011 4.648 4.660 -0.001 0.000 0.301 84 W C 1.938 178.563 176.519 0.178 0.000 1.205 84 W CA 0.433 57.859 57.345 0.135 0.000 1.285 84 W CB -0.444 28.985 29.460 -0.051 0.000 1.133 84 W HN 0.124 nan 8.180 nan 0.000 0.521 85 L N 0.628 122.131 121.223 0.467 0.000 1.994 85 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 85 L C 2.384 179.260 176.870 0.011 0.000 1.071 85 L CA 2.816 57.824 54.840 0.281 0.000 0.745 85 L CB -1.392 40.830 42.059 0.272 0.000 0.892 85 L HN -0.078 nan 8.230 nan 0.000 0.431 86 T N 0.003 114.611 114.554 0.089 0.000 2.699 86 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 86 T C 1.855 176.514 174.700 -0.068 0.000 1.036 86 T CA 1.525 63.667 62.100 0.070 0.000 1.147 86 T CB -0.597 68.392 68.868 0.201 0.000 0.862 86 T HN 0.539 nan 8.240 nan 0.000 0.446 87 A N 0.091 122.868 122.820 -0.071 0.000 1.969 87 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 87 A C 2.083 179.442 177.584 -0.374 0.000 1.169 87 A CA 1.184 53.090 52.037 -0.218 0.000 0.635 87 A CB -0.808 18.067 19.000 -0.208 0.000 0.810 87 A HN 0.568 nan 8.150 nan 0.000 0.445 88 Y N 0.550 120.515 120.300 -0.558 0.000 2.263 88 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 88 Y C 2.309 177.890 175.900 -0.531 0.000 1.130 88 Y CA 1.405 59.131 58.100 -0.623 0.000 1.179 88 Y CB -0.358 37.573 38.460 -0.881 0.000 0.998 88 Y HN 0.063 nan 8.280 nan 0.000 0.532 89 V N -0.869 118.674 119.914 -0.619 0.000 2.287 89 V HA -0.337 3.782 4.120 -0.001 0.000 0.248 89 V C 2.413 177.988 176.094 -0.865 0.000 1.053 89 V CA 1.896 63.630 62.300 -0.943 0.000 1.027 89 V CB -1.102 29.994 31.823 -1.210 0.000 0.646 89 V HN 0.301 nan 8.190 nan 0.000 0.447 90 V N -0.276 119.307 119.914 -0.552 0.000 2.380 90 V HA -0.317 3.803 4.120 -0.001 0.000 0.251 90 V C 2.491 178.409 176.094 -0.293 0.000 1.063 90 V CA 2.262 64.367 62.300 -0.326 0.000 1.055 90 V CB -0.708 30.989 31.823 -0.210 0.000 0.657 90 V HN 0.526 nan 8.190 nan 0.000 0.455 91 K N -0.233 119.912 120.400 -0.426 0.000 2.057 91 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 91 K C 2.077 178.507 176.600 -0.284 0.000 1.050 91 K CA 1.502 57.557 56.287 -0.386 0.000 0.935 91 K CB -0.128 32.039 32.500 -0.555 0.000 0.715 91 K HN 0.389 nan 8.250 nan 0.000 0.439 92 V N 1.079 120.722 119.914 -0.451 0.000 2.323 92 V HA -0.212 3.907 4.120 -0.001 0.000 0.244 92 V C 2.250 178.445 176.094 0.169 0.000 1.041 92 V CA 1.456 63.673 62.300 -0.138 0.000 1.025 92 V CB -0.547 31.101 31.823 -0.291 0.000 0.656 92 V HN 0.160 nan 8.190 nan 0.000 0.451 93 F N 0.749 120.622 119.950 -0.127 0.000 2.102 93 F HA -0.149 4.377 4.527 -0.000 0.000 0.298 93 F C 2.895 178.668 175.800 -0.045 0.000 1.105 93 F CA 1.518 59.491 58.000 -0.045 0.000 1.239 93 F CB -1.449 37.547 39.000 -0.007 0.000 0.991 93 F HN 0.185 nan 8.300 nan 0.000 0.474 94 S N 0.036 115.828 115.700 0.152 0.000 2.402 94 S HA -0.208 4.262 4.470 -0.001 0.000 0.233 94 S C 1.960 176.591 174.600 0.051 0.000 1.030 94 S CA 1.090 59.331 58.200 0.069 0.000 1.003 94 S CB -0.500 62.709 63.200 0.015 0.000 0.813 94 S HN 0.398 nan 8.310 nan 0.000 0.477 95 L N 0.026 121.286 121.223 0.062 0.000 2.591 95 L HA 0.424 4.763 4.340 -0.001 0.000 0.228 95 L C 1.708 178.596 176.870 0.031 0.000 1.133 95 L CA 0.695 55.554 54.840 0.031 0.000 0.880 95 L CB -0.197 41.876 42.059 0.023 0.000 1.033 95 L HN 0.394 nan 8.230 nan 0.000 0.450 96 A N -1.417 121.422 122.820 0.031 0.000 2.390 96 A HA 0.160 4.480 4.320 -0.001 0.000 0.232 96 A C 1.874 179.422 177.584 -0.060 0.000 1.233 96 A CA 0.558 52.588 52.037 -0.012 0.000 0.907 96 A CB -0.333 18.643 19.000 -0.039 0.000 0.967 96 A HN 0.270 nan 8.150 nan 0.000 0.512 97 V N -1.018 118.874 119.914 -0.037 0.000 2.332 97 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 97 V C 1.313 177.371 176.094 -0.060 0.000 1.055 97 V CA 2.486 64.751 62.300 -0.059 0.000 1.038 97 V CB -1.279 30.531 31.823 -0.023 0.000 0.651 97 V HN 0.604 nan 8.190 nan 0.000 0.450 98 N N 0.016 118.698 118.700 -0.030 0.000 2.398 98 N HA 0.180 4.920 4.740 -0.001 0.000 0.188 98 N C 1.193 176.680 175.510 -0.038 0.000 1.122 98 N CA 0.183 53.215 53.050 -0.029 0.000 0.866 98 N CB 0.290 38.773 38.487 -0.007 0.000 0.970 98 N HN 0.318 nan 8.380 nan 0.000 0.462 99 L N 0.503 121.696 121.223 -0.049 0.000 2.269 99 L HA 0.375 4.715 4.340 -0.001 0.000 0.200 99 L C 0.696 177.511 176.870 -0.092 0.000 1.069 99 L CA 0.836 55.645 54.840 -0.052 0.000 0.804 99 L CB -0.104 41.937 42.059 -0.029 0.000 0.987 99 L HN 0.145 nan 8.230 nan 0.000 0.468 100 I N -4.736 115.748 120.570 -0.144 0.000 3.279 100 I HA 0.687 4.857 4.170 -0.001 0.000 0.315 100 I C -0.453 175.513 176.117 -0.251 0.000 1.187 100 I CA -1.380 59.803 61.300 -0.195 0.000 0.953 100 I CB 1.828 39.680 38.000 -0.247 0.000 1.279 100 I HN -0.164 nan 8.210 nan 0.000 0.465 101 A N 3.130 125.791 122.820 -0.265 0.000 2.396 101 A HA 0.614 4.934 4.320 -0.001 0.000 0.279 101 A C -0.475 176.833 177.584 -0.460 0.000 1.165 101 A CA -0.032 51.850 52.037 -0.259 0.000 0.824 101 A CB -0.594 18.308 19.000 -0.163 0.000 1.100 101 A HN 0.541 nan 8.150 nan 0.000 0.516 102 I N 2.732 123.082 120.570 -0.367 0.000 2.354 102 I HA 0.136 4.305 4.170 -0.001 0.000 0.286 102 I C -0.129 175.940 176.117 -0.080 0.000 1.007 102 I CA -0.563 60.507 61.300 -0.383 0.000 1.167 102 I CB 1.541 39.364 38.000 -0.293 0.000 1.320 102 I HN 0.612 nan 8.210 nan 0.000 0.458 103 D N 4.516 124.951 120.400 0.059 0.000 2.426 103 D HA -0.018 4.621 4.640 -0.001 0.000 0.261 103 D C 1.092 177.465 176.300 0.122 0.000 1.245 103 D CA 0.553 54.619 54.000 0.111 0.000 0.917 103 D CB 0.988 41.892 40.800 0.173 0.000 1.123 103 D HN 0.469 nan 8.370 nan 0.000 0.508 104 S N 3.166 118.913 115.700 0.077 0.000 2.440 104 S HA -0.194 4.275 4.470 -0.001 0.000 0.240 104 S C 1.700 176.357 174.600 0.094 0.000 1.014 104 S CA 0.762 59.009 58.200 0.078 0.000 0.980 104 S CB 0.003 63.232 63.200 0.049 0.000 0.775 104 S HN 0.580 nan 8.310 nan 0.000 0.499 105 Q N 0.598 120.456 119.800 0.096 0.000 2.046 105 Q HA -0.005 4.335 4.340 -0.001 0.000 0.200 105 Q C 2.504 178.578 176.000 0.123 0.000 0.975 105 Q CA 1.019 56.877 55.803 0.092 0.000 0.836 105 Q CB -0.826 27.957 28.738 0.075 0.000 0.896 105 Q HN 0.479 nan 8.270 nan 0.000 0.428 106 V N 1.763 121.781 119.914 0.173 0.000 2.237 106 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 106 V C 2.479 178.730 176.094 0.261 0.000 1.046 106 V CA 1.548 63.995 62.300 0.246 0.000 1.007 106 V CB -0.834 31.206 31.823 0.362 0.000 0.638 106 V HN 0.273 nan 8.190 nan 0.000 0.445 107 L N -0.376 121.004 121.223 0.262 0.000 1.956 107 L HA -0.274 4.066 4.340 -0.001 0.000 0.216 107 L C 2.488 179.442 176.870 0.140 0.000 1.073 107 L CA 2.572 57.541 54.840 0.216 0.000 0.762 107 L CB -0.370 41.799 42.059 0.183 0.000 0.889 107 L HN 0.459 nan 8.230 nan 0.000 0.433 108 c N -0.330 118.339 118.600 0.116 0.000 2.446 108 c HA -0.008 4.561 4.570 -0.001 0.000 0.279 108 c C 2.733 176.885 174.090 0.103 0.000 1.366 108 c CA 0.358 56.741 56.329 0.091 0.000 1.763 108 c CB -1.619 40.934 42.510 0.071 0.000 1.929 108 c HN 0.775 nan 8.230 nan 0.000 0.509 109 G N 0.700 109.567 108.800 0.112 0.000 2.422 109 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.218 109 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.218 109 G C 1.838 176.827 174.900 0.149 0.000 1.146 109 G CA 1.007 46.174 45.100 0.112 0.000 0.769 109 G HN 0.596 nan 8.290 nan 0.000 0.547 110 A N 0.021 122.939 122.820 0.163 0.000 1.929 110 A HA 0.179 4.499 4.320 -0.001 0.000 0.216 110 A C 2.569 180.294 177.584 0.235 0.000 1.176 110 A CA 1.483 53.645 52.037 0.209 0.000 0.628 110 A CB -0.508 18.628 19.000 0.227 0.000 0.816 110 A HN 0.217 nan 8.150 nan 0.000 0.444 111 V N 0.357 120.359 119.914 0.147 0.000 2.287 111 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 111 V C 2.573 178.745 176.094 0.131 0.000 1.053 111 V CA 2.465 64.827 62.300 0.104 0.000 1.027 111 V CB -0.564 31.296 31.823 0.061 0.000 0.646 111 V HN 0.657 nan 8.190 nan 0.000 0.447 112 K N -1.387 119.097 120.400 0.140 0.000 2.032 112 K HA -0.286 4.034 4.320 -0.001 0.000 0.209 112 K C 2.053 178.749 176.600 0.161 0.000 1.048 112 K CA 2.353 58.717 56.287 0.127 0.000 0.927 112 K CB -0.352 32.218 32.500 0.116 0.000 0.712 112 K HN 0.614 nan 8.250 nan 0.000 0.441 113 W N 1.679 123.003 121.300 0.040 0.000 2.363 113 W HA -0.187 4.472 4.660 -0.000 0.000 0.296 113 W C 1.488 178.049 176.519 0.070 0.000 1.212 113 W CA 1.265 58.636 57.345 0.044 0.000 1.260 113 W CB -0.232 29.246 29.460 0.030 0.000 1.131 113 W HN 0.027 nan 8.180 nan 0.000 0.530 114 L N 0.250 121.562 121.223 0.150 0.000 2.012 114 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 114 L C 2.452 179.315 176.870 -0.012 0.000 1.073 114 L CA 1.749 56.553 54.840 -0.060 0.000 0.748 114 L CB -0.841 41.256 42.059 0.063 0.000 0.891 114 L HN 0.063 nan 8.230 nan 0.000 0.431 115 I N -0.954 119.655 120.570 0.066 0.000 2.193 115 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 115 I C 1.965 178.047 176.117 -0.058 0.000 1.084 115 I CA 0.787 62.138 61.300 0.084 0.000 1.365 115 I CB -0.129 37.918 38.000 0.080 0.000 1.064 115 I HN 0.181 nan 8.210 nan 0.000 0.410 116 L N 0.177 121.351 121.223 -0.082 0.000 2.552 116 L HA -0.016 4.324 4.340 -0.001 0.000 0.227 116 L C 1.737 178.501 176.870 -0.176 0.000 1.146 116 L CA 1.427 56.208 54.840 -0.098 0.000 0.858 116 L CB -1.012 41.023 42.059 -0.042 0.000 0.969 116 L HN 0.332 nan 8.230 nan 0.000 0.451 117 E N -0.997 119.002 120.200 -0.335 0.000 2.508 117 E HA 0.111 4.460 4.350 -0.001 0.000 0.217 117 E C 0.945 177.281 176.600 -0.440 0.000 0.896 117 E CA 0.144 56.278 56.400 -0.444 0.000 1.118 117 E CB 0.913 30.142 29.700 -0.785 0.000 1.133 117 E HN 0.189 nan 8.360 nan 0.000 0.526 118 K N 0.385 120.547 120.400 -0.397 0.000 2.553 118 K HA 0.193 4.513 4.320 -0.001 0.000 0.205 118 K C 0.192 176.707 176.600 -0.143 0.000 1.168 118 K CA -0.040 56.098 56.287 -0.249 0.000 1.043 118 K CB 1.744 34.066 32.500 -0.297 0.000 0.967 118 K HN 0.024 nan 8.250 nan 0.000 0.585 119 Q N 1.443 121.084 119.800 -0.266 0.000 2.230 119 Q HA 0.204 4.544 4.340 -0.001 0.000 0.253 119 Q C -0.559 175.219 176.000 -0.371 0.000 0.919 119 Q CA -0.490 54.976 55.803 -0.561 0.000 0.908 119 Q CB 1.075 29.363 28.738 -0.749 0.000 1.245 119 Q HN -0.229 nan 8.270 nan 0.000 0.437 120 K N 3.331 123.498 120.400 -0.389 0.000 2.090 120 K HA 0.228 4.547 4.320 -0.001 0.000 0.250 120 K C -1.938 174.524 176.600 -0.229 0.000 1.004 120 K CA -1.932 54.199 56.287 -0.261 0.000 0.919 120 K CB 0.700 33.053 32.500 -0.246 0.000 1.045 120 K HN 0.453 nan 8.250 nan 0.000 0.471 121 P HA -0.164 nan 4.420 nan 0.000 0.219 121 P C 0.472 177.714 177.300 -0.097 0.000 1.146 121 P CA 1.278 64.312 63.100 -0.111 0.000 0.808 121 P CB 0.195 31.850 31.700 -0.075 0.000 0.779 122 D N -2.143 118.197 120.400 -0.100 0.000 2.323 122 D HA 0.023 4.662 4.640 -0.001 0.000 0.209 122 D C 1.581 177.841 176.300 -0.066 0.000 0.973 122 D CA 1.268 55.245 54.000 -0.038 0.000 0.874 122 D CB -0.546 40.270 40.800 0.027 0.000 0.930 122 D HN 0.279 nan 8.370 nan 0.000 0.521 123 G N -0.000 108.664 108.800 -0.227 0.000 2.380 123 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.197 123 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.197 123 G C 0.091 174.665 174.900 -0.544 0.000 1.001 123 G CA -0.007 44.914 45.100 -0.297 0.000 0.668 123 G HN 0.437 nan 8.290 nan 0.000 0.483 124 V N 1.972 121.478 119.914 -0.680 0.000 2.740 124 V HA 0.587 4.707 4.120 -0.001 0.000 0.303 124 V C 0.086 175.854 176.094 -0.543 0.000 1.054 124 V CA -0.187 61.681 62.300 -0.720 0.000 1.106 124 V CB 0.454 31.742 31.823 -0.892 0.000 0.957 124 V HN 0.204 nan 8.190 nan 0.000 0.486 125 F N 5.131 124.969 119.950 -0.187 0.000 2.404 125 F HA 0.517 5.044 4.527 -0.000 0.000 0.339 125 F C 0.338 176.096 175.800 -0.069 0.000 1.105 125 F CA -0.059 57.878 58.000 -0.104 0.000 1.087 125 F CB 1.488 40.465 39.000 -0.040 0.000 1.143 125 F HN 0.541 nan 8.300 nan 0.000 0.491 126 Q N 2.499 122.370 119.800 0.118 0.000 2.340 126 Q HA 0.351 4.691 4.340 -0.001 0.000 0.268 126 Q C -1.286 174.778 176.000 0.106 0.000 1.031 126 Q CA -1.008 54.836 55.803 0.068 0.000 0.804 126 Q CB 1.889 30.624 28.738 -0.004 0.000 1.286 126 Q HN 0.584 nan 8.270 nan 0.000 0.448 127 E N 2.545 122.812 120.200 0.111 0.000 2.194 127 E HA 0.108 4.457 4.350 -0.001 0.000 0.284 127 E C -0.812 175.846 176.600 0.097 0.000 1.035 127 E CA 0.115 56.593 56.400 0.130 0.000 0.836 127 E CB 0.901 30.672 29.700 0.118 0.000 1.070 127 E HN 0.587 nan 8.360 nan 0.000 0.401 128 D N 3.370 123.842 120.400 0.120 0.000 2.433 128 D HA 0.234 4.874 4.640 -0.001 0.000 0.211 128 D C -0.635 175.725 176.300 0.100 0.000 1.114 128 D CA 0.186 54.244 54.000 0.097 0.000 0.837 128 D CB 0.851 41.711 40.800 0.100 0.000 0.984 128 D HN 0.351 nan 8.370 nan 0.000 0.505 129 A N 1.608 124.496 122.820 0.113 0.000 3.277 129 A HA 0.417 4.737 4.320 -0.001 0.000 0.281 129 A C -2.792 174.839 177.584 0.078 0.000 1.179 129 A CA -0.920 51.173 52.037 0.094 0.000 0.879 129 A CB 0.530 19.597 19.000 0.111 0.000 1.374 129 A HN -0.214 nan 8.150 nan 0.000 0.590 130 P HA 0.144 nan 4.420 nan 0.000 0.264 130 P C 0.731 178.017 177.300 -0.023 0.000 1.179 130 P CA 0.323 63.420 63.100 -0.005 0.000 0.763 130 P CB 0.508 32.184 31.700 -0.040 0.000 0.806 131 V N 1.663 121.539 119.914 -0.064 0.000 2.963 131 V HA 0.033 4.152 4.120 -0.001 0.000 0.306 131 V C 1.576 177.608 176.094 -0.103 0.000 1.077 131 V CA 0.113 62.370 62.300 -0.071 0.000 1.124 131 V CB -0.300 31.459 31.823 -0.106 0.000 0.987 131 V HN 0.446 nan 8.190 nan 0.000 0.487 132 I N 1.179 121.692 120.570 -0.094 0.000 2.202 132 I HA -0.095 4.075 4.170 -0.001 0.000 0.242 132 I C 1.337 177.290 176.117 -0.273 0.000 1.091 132 I CA 1.152 62.350 61.300 -0.169 0.000 1.368 132 I CB -0.389 37.493 38.000 -0.196 0.000 1.058 132 I HN 0.721 nan 8.210 nan 0.000 0.410 133 H N 3.070 122.068 119.070 -0.118 0.000 2.982 133 H HA 0.116 4.672 4.556 -0.000 0.000 0.261 133 H C 0.726 175.931 175.328 -0.204 0.000 1.603 133 H CA -0.110 55.863 56.048 -0.125 0.000 1.398 133 H CB 0.470 30.164 29.762 -0.113 0.000 1.693 133 H HN 0.360 nan 8.280 nan 0.000 0.535 134 Q N 1.302 121.018 119.800 -0.140 0.000 2.364 134 Q HA -0.128 4.212 4.340 -0.001 0.000 0.209 134 Q C 1.862 177.743 176.000 -0.199 0.000 0.977 134 Q CA 0.736 56.416 55.803 -0.206 0.000 0.885 134 Q CB 0.246 28.893 28.738 -0.151 0.000 0.941 134 Q HN 0.736 nan 8.270 nan 0.000 0.464 135 E N 0.406 120.526 120.200 -0.134 0.000 2.427 135 E HA -0.148 4.202 4.350 -0.001 0.000 0.196 135 E C 1.623 178.088 176.600 -0.224 0.000 1.028 135 E CA 0.528 56.821 56.400 -0.179 0.000 0.864 135 E CB -0.319 29.178 29.700 -0.338 0.000 0.813 135 E HN 0.501 nan 8.360 nan 0.000 0.514 136 M N 0.313 119.769 119.600 -0.239 0.000 2.561 136 M HA 0.244 4.724 4.480 -0.001 0.000 0.238 136 M C 1.564 177.639 176.300 -0.375 0.000 1.131 136 M CA 0.480 55.637 55.300 -0.239 0.000 1.046 136 M CB -0.321 32.177 32.600 -0.170 0.000 1.532 136 M HN 0.122 nan 8.290 nan 0.000 0.497 137 I N -3.055 117.203 120.570 -0.521 0.000 4.025 137 I HA 0.584 4.754 4.170 -0.001 0.000 0.336 137 I C 0.953 176.866 176.117 -0.341 0.000 1.390 137 I CA -0.051 60.819 61.300 -0.717 0.000 1.099 137 I CB -0.330 36.892 38.000 -1.297 0.000 1.049 137 I HN 0.389 nan 8.210 nan 0.000 0.394 138 G N 2.203 110.901 108.800 -0.171 0.000 2.634 138 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.309 138 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.309 138 G C 0.941 175.532 174.900 -0.515 0.000 1.265 138 G CA 0.492 45.562 45.100 -0.050 0.000 0.998 138 G HN 0.617 nan 8.290 nan 0.000 0.551 139 G N -0.374 108.037 108.800 -0.650 0.000 2.509 139 G HA2 0.152 4.112 3.960 -0.001 0.000 0.218 139 G HA3 0.152 4.112 3.960 -0.001 0.000 0.218 139 G C 1.734 175.837 174.900 -1.330 0.000 1.124 139 G CA 1.061 45.191 45.100 -1.617 0.000 0.776 139 G HN 0.622 nan 8.290 nan 0.000 0.547 140 L N -0.187 120.657 121.223 -0.632 0.000 2.456 140 L HA 0.017 4.357 4.340 -0.001 0.000 0.224 140 L C 2.802 179.421 176.870 -0.418 0.000 1.148 140 L CA 0.613 55.228 54.840 -0.376 0.000 0.825 140 L CB -0.331 41.563 42.059 -0.274 0.000 0.937 140 L HN 0.299 nan 8.230 nan 0.000 0.450 141 R N 0.746 120.933 120.500 -0.521 0.000 2.115 141 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 141 R C 1.246 177.372 176.300 -0.290 0.000 1.111 141 R CA 0.410 56.285 56.100 -0.376 0.000 0.976 141 R CB -0.021 30.090 30.300 -0.316 0.000 0.870 141 R HN 0.256 nan 8.270 nan 0.000 0.445 142 N N 1.858 120.335 118.700 -0.371 0.000 2.411 142 N HA -0.123 4.617 4.740 -0.001 0.000 0.282 142 N C -1.064 174.351 175.510 -0.159 0.000 1.322 142 N CA 0.514 53.426 53.050 -0.229 0.000 0.943 142 N CB 0.052 38.387 38.487 -0.253 0.000 1.266 142 N HN 0.258 nan 8.380 nan 0.000 0.486 143 N N 3.116 121.754 118.700 -0.103 0.000 3.115 143 N HA 0.040 4.780 4.740 -0.001 0.000 0.305 143 N C -1.153 174.336 175.510 -0.035 0.000 1.305 143 N CA -0.260 52.749 53.050 -0.069 0.000 1.154 143 N CB -0.013 38.440 38.487 -0.056 0.000 1.454 143 N HN 0.430 nan 8.380 nan 0.000 0.551 144 N N 0.544 119.225 118.700 -0.031 0.000 2.314 144 N HA 0.162 4.902 4.740 -0.001 0.000 0.294 144 N C -0.754 174.769 175.510 0.023 0.000 1.029 144 N CA -0.386 52.663 53.050 -0.002 0.000 0.845 144 N CB 1.261 39.748 38.487 -0.001 0.000 1.321 144 N HN 0.152 nan 8.380 nan 0.000 0.481 145 E N -0.101 120.122 120.200 0.040 0.000 2.389 145 E HA -0.298 4.052 4.350 -0.001 0.000 0.243 145 E C 0.586 177.240 176.600 0.089 0.000 1.154 145 E CA 0.680 57.121 56.400 0.069 0.000 0.723 145 E CB -0.811 28.931 29.700 0.069 0.000 1.261 145 E HN 0.708 nan 8.360 nan 0.000 0.390 146 K N -0.337 120.103 120.400 0.066 0.000 2.057 146 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 146 K C 1.257 177.919 176.600 0.102 0.000 1.049 146 K CA 1.649 57.975 56.287 0.064 0.000 0.931 146 K CB 0.076 32.593 32.500 0.030 0.000 0.714 146 K HN -0.006 nan 8.250 nan 0.000 0.440 147 D N 0.497 120.965 120.400 0.114 0.000 2.149 147 D HA -0.101 4.539 4.640 -0.001 0.000 0.198 147 D C 1.960 178.387 176.300 0.212 0.000 0.990 147 D CA 1.176 55.248 54.000 0.121 0.000 0.839 147 D CB 0.035 40.915 40.800 0.135 0.000 0.948 147 D HN 0.264 nan 8.370 nan 0.000 0.460 148 M N -0.088 119.673 119.600 0.267 0.000 2.216 148 M HA 0.067 4.546 4.480 -0.001 0.000 0.264 148 M C 2.334 178.766 176.300 0.220 0.000 1.080 148 M CA 0.605 56.085 55.300 0.299 0.000 1.153 148 M CB -0.890 31.845 32.600 0.225 0.000 1.356 148 M HN -0.059 nan 8.290 nan 0.000 0.432 149 A N 0.548 123.481 122.820 0.187 0.000 1.908 149 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 149 A C 2.262 179.979 177.584 0.223 0.000 1.181 149 A CA 1.331 53.487 52.037 0.198 0.000 0.627 149 A CB -1.020 18.116 19.000 0.226 0.000 0.818 149 A HN 0.463 nan 8.150 nan 0.000 0.445 150 L N -0.752 120.596 121.223 0.207 0.000 2.056 150 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 150 L C 2.654 179.687 176.870 0.272 0.000 1.078 150 L CA 2.118 57.107 54.840 0.249 0.000 0.749 150 L CB -0.620 41.560 42.059 0.202 0.000 0.901 150 L HN 0.402 nan 8.230 nan 0.000 0.433 151 T N -0.013 114.691 114.554 0.251 0.000 2.720 151 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 151 T C 1.851 176.688 174.700 0.228 0.000 1.037 151 T CA 1.381 63.662 62.100 0.301 0.000 1.144 151 T CB -0.234 68.784 68.868 0.251 0.000 0.864 151 T HN 0.536 nan 8.240 nan 0.000 0.444 152 A N 0.938 123.866 122.820 0.179 0.000 1.873 152 A HA -0.015 4.305 4.320 -0.001 0.000 0.215 152 A C 2.021 179.633 177.584 0.046 0.000 1.186 152 A CA 1.412 53.499 52.037 0.082 0.000 0.616 152 A CB -1.007 18.014 19.000 0.034 0.000 0.823 152 A HN 0.500 nan 8.150 nan 0.000 0.442 153 F N 0.789 120.724 119.950 -0.024 0.000 2.095 153 F HA -0.189 4.338 4.527 -0.001 0.000 0.298 153 F C 2.214 177.952 175.800 -0.103 0.000 1.104 153 F CA 2.185 60.171 58.000 -0.023 0.000 1.232 153 F CB -0.342 38.705 39.000 0.079 0.000 0.987 153 F HN 0.034 nan 8.300 nan 0.000 0.475 154 V N 0.586 120.432 119.914 -0.113 0.000 2.307 154 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 154 V C 2.375 178.195 176.094 -0.456 0.000 1.045 154 V CA 1.666 63.710 62.300 -0.428 0.000 1.024 154 V CB -0.922 30.493 31.823 -0.681 0.000 0.651 154 V HN 0.494 nan 8.190 nan 0.000 0.449 155 L N 0.355 121.418 121.223 -0.268 0.000 2.043 155 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 155 L C 2.168 178.932 176.870 -0.176 0.000 1.075 155 L CA 1.998 56.758 54.840 -0.134 0.000 0.752 155 L CB -0.721 41.344 42.059 0.010 0.000 0.891 155 L HN 0.255 nan 8.230 nan 0.000 0.432 156 I N -0.826 119.625 120.570 -0.199 0.000 2.264 156 I HA -0.310 3.860 4.170 -0.001 0.000 0.248 156 I C 2.352 178.347 176.117 -0.202 0.000 1.111 156 I CA 1.457 62.652 61.300 -0.175 0.000 1.382 156 I CB -0.360 37.599 38.000 -0.067 0.000 1.060 156 I HN 0.276 nan 8.210 nan 0.000 0.418 157 S N 0.609 116.107 115.700 -0.337 0.000 2.383 157 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 157 S C 1.961 176.436 174.600 -0.209 0.000 1.026 157 S CA 1.061 59.068 58.200 -0.322 0.000 0.981 157 S CB -0.237 62.690 63.200 -0.456 0.000 0.818 157 S HN 0.354 nan 8.310 nan 0.000 0.472 158 L N 1.434 122.535 121.223 -0.202 0.000 2.056 158 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 158 L C 2.632 179.452 176.870 -0.084 0.000 1.078 158 L CA 1.188 55.954 54.840 -0.123 0.000 0.749 158 L CB -0.695 41.303 42.059 -0.101 0.000 0.901 158 L HN 0.409 nan 8.230 nan 0.000 0.433 159 Q N -0.346 119.396 119.800 -0.097 0.000 2.224 159 Q HA -0.237 4.103 4.340 -0.001 0.000 0.203 159 Q C 1.902 177.868 176.000 -0.056 0.000 0.970 159 Q CA 1.170 56.926 55.803 -0.079 0.000 0.865 159 Q CB -0.056 28.613 28.738 -0.115 0.000 0.922 159 Q HN 0.363 nan 8.270 nan 0.000 0.445 160 E N 0.971 121.135 120.200 -0.061 0.000 2.152 160 E HA -0.049 4.301 4.350 -0.001 0.000 0.192 160 E C 1.353 177.939 176.600 -0.023 0.000 0.983 160 E CA 1.124 57.505 56.400 -0.031 0.000 0.818 160 E CB 0.018 29.694 29.700 -0.039 0.000 0.758 160 E HN 0.319 nan 8.360 nan 0.000 0.467 161 A N -0.069 122.730 122.820 -0.035 0.000 2.308 161 A HA 0.132 4.452 4.320 -0.001 0.000 0.217 161 A C 1.796 179.377 177.584 -0.006 0.000 1.216 161 A CA 0.337 52.365 52.037 -0.015 0.000 0.864 161 A CB -0.244 18.745 19.000 -0.018 0.000 0.902 161 A HN 0.134 nan 8.150 nan 0.000 0.499 162 K N 0.622 121.014 120.400 -0.013 0.000 2.015 162 K HA -0.262 4.057 4.320 -0.001 0.000 0.216 162 K C 1.280 177.880 176.600 0.000 0.000 1.052 162 K CA 2.146 58.428 56.287 -0.008 0.000 0.937 162 K CB -0.231 32.260 32.500 -0.016 0.000 0.719 162 K HN 0.342 nan 8.250 nan 0.000 0.446 163 D N 0.556 120.957 120.400 0.001 0.000 2.127 163 D HA -0.216 4.424 4.640 -0.001 0.000 0.190 163 D C 1.885 178.190 176.300 0.009 0.000 1.000 163 D CA 1.653 55.655 54.000 0.005 0.000 0.839 163 D CB -0.248 40.556 40.800 0.006 0.000 0.955 163 D HN 0.337 nan 8.370 nan 0.000 0.446 164 I N -0.216 120.361 120.570 0.012 0.000 2.546 164 I HA -0.182 3.988 4.170 -0.001 0.000 0.255 164 I C 1.873 178.003 176.117 0.022 0.000 1.163 164 I CA 0.497 61.807 61.300 0.017 0.000 1.457 164 I CB 0.095 38.108 38.000 0.022 0.000 1.092 164 I HN 0.088 nan 8.210 nan 0.000 0.434 165 c N -0.417 118.195 118.600 0.021 0.000 2.935 165 c HA 0.043 4.613 4.570 -0.001 0.000 0.308 165 c C 2.494 176.598 174.090 0.022 0.000 1.263 165 c CA -0.338 56.007 56.329 0.026 0.000 1.738 165 c CB -0.247 42.281 42.510 0.030 0.000 2.237 165 c HN 0.469 nan 8.230 nan 0.000 0.600 166 E N 1.628 121.837 120.200 0.015 0.000 2.171 166 E HA -0.300 4.050 4.350 -0.001 0.000 0.197 166 E C 1.845 178.453 176.600 0.014 0.000 0.997 166 E CA 1.575 57.983 56.400 0.012 0.000 0.810 166 E CB 0.079 29.783 29.700 0.007 0.000 0.738 166 E HN 0.596 nan 8.360 nan 0.000 0.467 167 E N 0.210 120.419 120.200 0.015 0.000 2.076 167 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 167 E C 1.675 178.285 176.600 0.018 0.000 0.979 167 E CA 1.370 57.779 56.400 0.014 0.000 0.807 167 E CB 0.143 29.851 29.700 0.013 0.000 0.761 167 E HN 0.360 nan 8.360 nan 0.000 0.454 168 Q N -0.689 119.124 119.800 0.023 0.000 2.408 168 Q HA 0.140 4.480 4.340 -0.001 0.000 0.205 168 Q C -0.409 175.609 176.000 0.031 0.000 0.919 168 Q CA 0.224 56.044 55.803 0.028 0.000 0.932 168 Q CB 1.372 30.131 28.738 0.034 0.000 1.058 168 Q HN 0.032 nan 8.270 nan 0.000 0.517 169 V N 1.397 121.329 119.914 0.029 0.000 2.340 169 V HA 0.134 4.253 4.120 -0.001 0.000 0.277 169 V C 0.225 176.332 176.094 0.023 0.000 1.017 169 V CA -0.554 61.764 62.300 0.031 0.000 0.820 169 V CB 1.002 32.848 31.823 0.038 0.000 1.028 169 V HN 0.227 nan 8.190 nan 0.000 0.436 170 N N 2.025 120.736 118.700 0.019 0.000 2.309 170 N HA -0.148 4.592 4.740 -0.001 0.000 0.182 170 N C 1.864 177.380 175.510 0.011 0.000 1.018 170 N CA 1.278 54.336 53.050 0.013 0.000 0.876 170 N CB 0.163 38.656 38.487 0.010 0.000 0.972 170 N HN 0.752 nan 8.380 nan 0.000 0.434 171 S N 0.554 116.261 115.700 0.013 0.000 2.522 171 S HA -0.002 4.468 4.470 -0.001 0.000 0.227 171 S C 1.797 176.406 174.600 0.015 0.000 0.986 171 S CA 0.038 58.244 58.200 0.009 0.000 0.929 171 S CB -0.167 63.038 63.200 0.007 0.000 0.769 171 S HN 0.148 nan 8.310 nan 0.000 0.529 172 L N 3.289 124.524 121.223 0.021 0.000 1.971 172 L HA 0.022 4.362 4.340 -0.001 0.000 0.215 172 L C -1.100 175.782 176.870 0.020 0.000 1.072 172 L CA 2.054 56.910 54.840 0.026 0.000 0.758 172 L CB -1.602 40.470 42.059 0.022 0.000 0.889 172 L HN 0.152 nan 8.230 nan 0.000 0.433 173 P HA -0.057 nan 4.420 nan 0.000 0.218 173 P C 1.630 178.932 177.300 0.003 0.000 1.149 173 P CA 1.621 64.723 63.100 0.004 0.000 0.817 173 P CB -0.383 31.317 31.700 -0.000 0.000 0.785 174 G N -0.318 108.483 108.800 0.002 0.000 2.433 174 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.216 174 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.216 174 G C 1.887 176.785 174.900 -0.004 0.000 1.186 174 G CA 1.191 46.288 45.100 -0.005 0.000 0.779 174 G HN 0.323 nan 8.290 nan 0.000 0.543 175 S N 0.196 115.900 115.700 0.006 0.000 2.370 175 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 175 S C 2.419 177.049 174.600 0.049 0.000 1.033 175 S CA 1.255 59.465 58.200 0.017 0.000 1.011 175 S CB -0.309 62.933 63.200 0.070 0.000 0.852 175 S HN 0.360 nan 8.310 nan 0.000 0.457 176 I N 0.751 121.350 120.570 0.049 0.000 2.179 176 I HA -0.165 4.004 4.170 -0.001 0.000 0.242 176 I C 2.638 178.769 176.117 0.023 0.000 1.088 176 I CA 1.610 62.936 61.300 0.043 0.000 1.357 176 I CB -0.914 37.094 38.000 0.012 0.000 1.051 176 I HN 0.350 nan 8.210 nan 0.000 0.409 177 T N 0.370 114.928 114.554 0.007 0.000 2.746 177 T HA -0.237 4.113 4.350 -0.001 0.000 0.267 177 T C 1.934 176.638 174.700 0.006 0.000 1.039 177 T CA 1.595 63.694 62.100 -0.001 0.000 1.142 177 T CB -0.150 68.714 68.868 -0.007 0.000 0.866 177 T HN 0.271 nan 8.240 nan 0.000 0.444 178 K N 0.902 121.302 120.400 0.000 0.000 2.026 178 K HA -0.013 4.307 4.320 -0.001 0.000 0.208 178 K C 2.481 179.092 176.600 0.018 0.000 1.048 178 K CA 1.240 57.523 56.287 -0.007 0.000 0.929 178 K CB -0.358 32.112 32.500 -0.050 0.000 0.713 178 K HN 0.245 nan 8.250 nan 0.000 0.439 179 A N 0.762 123.592 122.820 0.017 0.000 1.908 179 A HA -0.111 4.208 4.320 -0.001 0.000 0.218 179 A C 2.394 180.057 177.584 0.131 0.000 1.181 179 A CA 2.052 54.136 52.037 0.079 0.000 0.627 179 A CB -1.466 17.649 19.000 0.192 0.000 0.818 179 A HN 0.576 nan 8.150 nan 0.000 0.445 180 G N -0.206 108.637 108.800 0.072 0.000 2.440 180 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 180 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 180 G C 1.141 176.064 174.900 0.039 0.000 1.154 180 G CA 1.288 46.409 45.100 0.035 0.000 0.767 180 G HN 0.465 nan 8.290 nan 0.000 0.552 181 D N 0.034 120.462 120.400 0.046 0.000 2.116 181 D HA -0.141 4.499 4.640 -0.001 0.000 0.193 181 D C 1.959 178.299 176.300 0.066 0.000 0.998 181 D CA 0.739 54.764 54.000 0.040 0.000 0.836 181 D CB -0.476 40.348 40.800 0.040 0.000 0.951 181 D HN 0.321 nan 8.370 nan 0.000 0.449 182 F N 1.050 120.991 119.950 -0.015 0.000 2.171 182 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 182 F C 2.146 177.961 175.800 0.025 0.000 1.090 182 F CA 0.954 58.953 58.000 -0.002 0.000 1.293 182 F CB -0.131 38.860 39.000 -0.014 0.000 1.013 182 F HN -0.096 nan 8.300 nan 0.000 0.486 183 L N 0.415 121.714 121.223 0.127 0.000 1.994 183 L HA -0.230 4.110 4.340 -0.001 0.000 0.208 183 L C 2.604 179.470 176.870 -0.008 0.000 1.071 183 L CA 2.222 57.106 54.840 0.073 0.000 0.745 183 L CB -0.996 41.121 42.059 0.097 0.000 0.892 183 L HN 0.323 nan 8.230 nan 0.000 0.431 184 E N 0.380 120.556 120.200 -0.039 0.000 2.208 184 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 184 E C 2.053 178.630 176.600 -0.038 0.000 0.988 184 E CA 0.938 57.313 56.400 -0.042 0.000 0.828 184 E CB -0.100 29.555 29.700 -0.075 0.000 0.763 184 E HN 0.390 nan 8.360 nan 0.000 0.478 185 A N 2.023 124.778 122.820 -0.108 0.000 1.902 185 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 185 A C 1.814 179.300 177.584 -0.164 0.000 1.181 185 A CA 1.595 53.546 52.037 -0.143 0.000 0.623 185 A CB -0.465 18.415 19.000 -0.200 0.000 0.818 185 A HN 0.389 nan 8.150 nan 0.000 0.443 186 N N -2.513 116.039 118.700 -0.246 0.000 2.187 186 N HA 0.080 4.819 4.740 -0.001 0.000 0.212 186 N C 0.881 176.348 175.510 -0.071 0.000 1.152 186 N CA 0.053 52.980 53.050 -0.205 0.000 0.872 186 N CB 0.235 38.498 38.487 -0.374 0.000 1.025 186 N HN 0.571 nan 8.380 nan 0.000 0.514 187 Y N 1.676 121.907 120.300 -0.115 0.000 2.200 187 Y HA -0.078 4.472 4.550 -0.001 0.000 0.290 187 Y C 2.375 178.266 175.900 -0.015 0.000 1.137 187 Y CA 1.394 59.465 58.100 -0.048 0.000 1.163 187 Y CB 0.169 38.606 38.460 -0.037 0.000 0.988 187 Y HN -0.096 nan 8.280 nan 0.000 0.518 188 M N 0.351 119.991 119.600 0.067 0.000 2.374 188 M HA -0.147 4.333 4.480 -0.001 0.000 0.264 188 M C 1.129 177.396 176.300 -0.054 0.000 1.067 188 M CA 1.244 56.554 55.300 0.017 0.000 1.103 188 M CB -0.311 32.322 32.600 0.055 0.000 1.402 188 M HN 0.111 nan 8.290 nan 0.000 0.444 189 N N -0.232 118.428 118.700 -0.066 0.000 2.398 189 N HA 0.063 4.802 4.740 -0.001 0.000 0.188 189 N C -0.445 175.017 175.510 -0.081 0.000 1.122 189 N CA 0.146 53.159 53.050 -0.062 0.000 0.866 189 N CB -0.073 38.383 38.487 -0.051 0.000 0.970 189 N HN 0.203 nan 8.380 nan 0.000 0.462 190 L N 1.254 122.391 121.223 -0.144 0.000 2.456 190 L HA 0.044 4.384 4.340 -0.001 0.000 0.272 190 L C 1.538 178.349 176.870 -0.097 0.000 1.189 190 L CA 0.760 55.512 54.840 -0.146 0.000 0.846 190 L CB 0.795 42.681 42.059 -0.288 0.000 1.111 190 L HN 0.075 nan 8.230 nan 0.000 0.475 191 Q N 2.074 121.845 119.800 -0.048 0.000 2.532 191 Q HA 0.211 4.551 4.340 -0.001 0.000 0.247 191 Q C 0.209 176.212 176.000 0.005 0.000 0.872 191 Q CA 0.097 55.887 55.803 -0.022 0.000 0.963 191 Q CB 0.556 29.288 28.738 -0.010 0.000 1.159 191 Q HN 0.507 nan 8.270 nan 0.000 0.598 192 R N 1.107 121.626 120.500 0.031 0.000 2.389 192 R HA 0.212 4.552 4.340 -0.001 0.000 0.295 192 R C 1.148 177.523 176.300 0.124 0.000 1.075 192 R CA -0.041 56.107 56.100 0.081 0.000 1.005 192 R CB 0.814 31.179 30.300 0.107 0.000 0.987 192 R HN 0.042 nan 8.270 nan 0.000 0.452 193 S N 2.166 117.958 115.700 0.152 0.000 2.382 193 S HA -0.207 4.263 4.470 -0.001 0.000 0.228 193 S C 1.474 176.262 174.600 0.314 0.000 1.027 193 S CA 1.132 59.469 58.200 0.230 0.000 0.991 193 S CB -0.259 63.053 63.200 0.188 0.000 0.823 193 S HN 0.656 nan 8.310 nan 0.000 0.469 194 Y N 2.696 123.095 120.300 0.164 0.000 2.053 194 Y HA -0.266 4.284 4.550 -0.001 0.000 0.277 194 Y C 2.581 178.549 175.900 0.114 0.000 1.159 194 Y CA 2.210 60.398 58.100 0.145 0.000 1.125 194 Y CB -1.011 37.499 38.460 0.084 0.000 0.969 194 Y HN 0.231 nan 8.280 nan 0.000 0.492 195 T N 0.130 114.802 114.554 0.198 0.000 2.708 195 T HA -0.212 4.138 4.350 -0.001 0.000 0.266 195 T C 2.078 176.806 174.700 0.047 0.000 1.037 195 T CA 2.044 64.198 62.100 0.090 0.000 1.146 195 T CB -1.178 67.762 68.868 0.119 0.000 0.865 195 T HN 0.456 nan 8.240 nan 0.000 0.435 196 V N 0.872 120.832 119.914 0.077 0.000 2.594 196 V HA 0.019 4.139 4.120 -0.001 0.000 0.253 196 V C 2.510 178.814 176.094 0.350 0.000 1.069 196 V CA 1.482 63.865 62.300 0.138 0.000 1.082 196 V CB -1.351 30.539 31.823 0.112 0.000 0.680 196 V HN 0.453 nan 8.190 nan 0.000 0.469 197 A N 0.260 123.192 122.820 0.187 0.000 1.898 197 A HA 0.106 4.426 4.320 -0.001 0.000 0.214 197 A C 2.273 179.782 177.584 -0.125 0.000 1.183 197 A CA 1.678 53.724 52.037 0.015 0.000 0.622 197 A CB -0.481 18.434 19.000 -0.142 0.000 0.824 197 A HN 0.582 nan 8.150 nan 0.000 0.444 198 I N -0.993 119.394 120.570 -0.305 0.000 2.584 198 I HA -0.042 4.128 4.170 -0.001 0.000 0.255 198 I C 2.477 178.455 176.117 -0.231 0.000 1.145 198 I CA 1.039 62.010 61.300 -0.548 0.000 1.462 198 I CB -0.032 37.453 38.000 -0.858 0.000 1.102 198 I HN 0.305 nan 8.210 nan 0.000 0.433 199 A N 0.564 123.357 122.820 -0.045 0.000 1.929 199 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 199 A C 2.307 179.875 177.584 -0.027 0.000 1.176 199 A CA 1.329 53.404 52.037 0.064 0.000 0.628 199 A CB -1.357 17.806 19.000 0.271 0.000 0.816 199 A HN 0.476 nan 8.150 nan 0.000 0.444 200 G N -1.064 107.740 108.800 0.007 0.000 2.459 200 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.217 200 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.217 200 G C 1.560 176.217 174.900 -0.406 0.000 1.183 200 G CA 1.412 46.290 45.100 -0.370 0.000 0.776 200 G HN 0.567 nan 8.290 nan 0.000 0.552 201 Y N 2.248 122.321 120.300 -0.379 0.000 2.128 201 Y HA -0.051 4.499 4.550 -0.001 0.000 0.284 201 Y C 2.918 178.706 175.900 -0.188 0.000 1.154 201 Y CA 1.300 59.249 58.100 -0.252 0.000 1.149 201 Y CB -0.773 37.631 38.460 -0.093 0.000 0.976 201 Y HN 0.270 nan 8.280 nan 0.000 0.505 202 A N 0.535 123.164 122.820 -0.319 0.000 1.873 202 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 202 A C 2.392 179.789 177.584 -0.311 0.000 1.193 202 A CA 2.263 54.090 52.037 -0.350 0.000 0.629 202 A CB -1.305 17.591 19.000 -0.173 0.000 0.826 202 A HN 0.563 nan 8.150 nan 0.000 0.447 203 L N -0.972 120.084 121.223 -0.278 0.000 2.093 203 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 203 L C 3.082 179.793 176.870 -0.265 0.000 1.085 203 L CA 0.928 55.609 54.840 -0.266 0.000 0.755 203 L CB -0.555 41.301 42.059 -0.338 0.000 0.904 203 L HN 0.440 nan 8.230 nan 0.000 0.435 204 A N -0.434 122.203 122.820 -0.304 0.000 1.940 204 A HA -0.264 4.055 4.320 -0.001 0.000 0.219 204 A C 2.231 179.697 177.584 -0.196 0.000 1.176 204 A CA 1.598 53.492 52.037 -0.238 0.000 0.631 204 A CB -0.461 18.405 19.000 -0.224 0.000 0.814 204 A HN 0.495 nan 8.150 nan 0.000 0.446 205 Q N -1.193 118.440 119.800 -0.279 0.000 2.170 205 Q HA -0.081 4.258 4.340 -0.001 0.000 0.203 205 Q C 1.765 177.672 176.000 -0.155 0.000 0.976 205 Q CA 1.634 57.293 55.803 -0.240 0.000 0.858 205 Q CB -0.204 28.315 28.738 -0.365 0.000 0.907 205 Q HN 0.785 nan 8.270 nan 0.000 0.433 206 M N -1.667 117.840 119.600 -0.155 0.000 2.428 206 M HA 0.197 4.677 4.480 -0.001 0.000 0.239 206 M C 0.974 177.218 176.300 -0.094 0.000 1.121 206 M CA 0.604 55.839 55.300 -0.109 0.000 1.019 206 M CB 0.911 33.450 32.600 -0.103 0.000 1.485 206 M HN 0.293 nan 8.290 nan 0.000 0.484 207 G N 1.128 109.864 108.800 -0.106 0.000 2.159 207 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.256 207 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.256 207 G C 0.794 175.635 174.900 -0.099 0.000 0.977 207 G CA -0.010 45.037 45.100 -0.089 0.000 0.652 207 G HN 0.443 nan 8.290 nan 0.000 0.531 208 R N -0.865 119.559 120.500 -0.126 0.000 2.319 208 R HA 0.214 4.554 4.340 -0.001 0.000 0.204 208 R C 0.668 176.860 176.300 -0.179 0.000 0.954 208 R CA -0.031 55.989 56.100 -0.133 0.000 1.066 208 R CB 0.051 30.273 30.300 -0.131 0.000 0.991 208 R HN 0.420 nan 8.270 nan 0.000 0.486 209 L N 1.626 122.732 121.223 -0.195 0.000 2.288 209 L HA 0.272 4.611 4.340 -0.001 0.000 0.283 209 L C -0.400 176.397 176.870 -0.121 0.000 1.072 209 L CA 0.319 55.022 54.840 -0.227 0.000 0.862 209 L CB 0.182 42.066 42.059 -0.292 0.000 1.245 209 L HN -0.137 nan 8.230 nan 0.000 0.432 210 K N 2.245 122.591 120.400 -0.089 0.000 2.556 210 K HA 0.679 4.999 4.320 -0.001 0.000 0.274 210 K C 0.395 176.990 176.600 -0.009 0.000 0.966 210 K CA -0.223 56.042 56.287 -0.037 0.000 0.865 210 K CB 1.611 34.087 32.500 -0.040 0.000 1.444 210 K HN 0.534 nan 8.250 nan 0.000 0.433 211 G N 2.154 110.960 108.800 0.011 0.000 2.622 211 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.307 211 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.307 211 G C -1.390 173.538 174.900 0.045 0.000 1.226 211 G CA 0.370 45.484 45.100 0.024 0.000 0.997 211 G HN 0.539 nan 8.290 nan 0.000 0.551 212 P HA 0.023 nan 4.420 nan 0.000 0.218 212 P C 2.274 179.642 177.300 0.114 0.000 1.149 212 P CA 1.565 64.708 63.100 0.071 0.000 0.817 212 P CB -0.039 31.695 31.700 0.057 0.000 0.785 213 L N -0.545 120.738 121.223 0.100 0.000 2.005 213 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 213 L C 2.698 179.667 176.870 0.165 0.000 1.072 213 L CA 1.447 56.372 54.840 0.142 0.000 0.744 213 L CB -1.931 40.093 42.059 -0.059 0.000 0.895 213 L HN -0.070 nan 8.230 nan 0.000 0.433 214 L N -0.185 121.087 121.223 0.082 0.000 2.043 214 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 214 L C 2.200 179.208 176.870 0.230 0.000 1.075 214 L CA 2.058 56.981 54.840 0.140 0.000 0.752 214 L CB -1.028 41.078 42.059 0.077 0.000 0.891 214 L HN 0.413 nan 8.230 nan 0.000 0.432 215 N N -0.160 118.639 118.700 0.166 0.000 2.084 215 N HA -0.293 4.447 4.740 -0.001 0.000 0.190 215 N C 1.980 177.588 175.510 0.164 0.000 1.030 215 N CA 2.013 55.150 53.050 0.144 0.000 0.849 215 N CB -0.278 38.270 38.487 0.100 0.000 1.012 215 N HN 0.526 nan 8.380 nan 0.000 0.423 216 K N -0.718 119.805 120.400 0.205 0.000 2.009 216 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 216 K C 2.010 178.760 176.600 0.251 0.000 1.049 216 K CA 1.414 57.818 56.287 0.195 0.000 0.929 216 K CB -0.553 32.075 32.500 0.214 0.000 0.714 216 K HN 0.239 nan 8.250 nan 0.000 0.440 217 F N 2.000 122.116 119.950 0.276 0.000 2.027 217 F HA -0.267 4.260 4.527 -0.001 0.000 0.297 217 F C 1.730 177.719 175.800 0.316 0.000 1.129 217 F CA 1.904 60.120 58.000 0.360 0.000 1.195 217 F CB -0.650 38.546 39.000 0.326 0.000 0.960 217 F HN 0.021 nan 8.300 nan 0.000 0.485 218 L N -0.011 121.184 121.223 -0.048 0.000 2.043 218 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 218 L C 2.443 179.186 176.870 -0.212 0.000 1.075 218 L CA 2.136 56.820 54.840 -0.260 0.000 0.752 218 L CB -1.395 40.652 42.059 -0.020 0.000 0.891 218 L HN 0.466 nan 8.230 nan 0.000 0.432 219 T N -6.018 108.483 114.554 -0.089 0.000 3.148 219 T HA -0.028 4.322 4.350 -0.001 0.000 0.253 219 T C 1.486 176.065 174.700 -0.202 0.000 1.134 219 T CA 0.779 62.819 62.100 -0.100 0.000 1.051 219 T CB -0.151 68.702 68.868 -0.025 0.000 0.959 219 T HN 0.143 nan 8.240 nan 0.000 0.525 220 T N 2.003 116.388 114.554 -0.281 0.000 3.067 220 T HA 0.427 4.776 4.350 -0.001 0.000 0.261 220 T C 1.068 175.347 174.700 -0.702 0.000 1.110 220 T CA 0.366 62.262 62.100 -0.340 0.000 1.113 220 T CB -0.322 68.458 68.868 -0.147 0.000 0.917 220 T HN 0.678 nan 8.240 nan 0.000 0.499 221 A N 2.049 124.193 122.820 -1.127 0.000 2.492 221 A HA 0.370 4.689 4.320 -0.001 0.000 0.254 221 A C 0.315 177.508 177.584 -0.652 0.000 1.091 221 A CA -0.248 50.955 52.037 -1.390 0.000 0.768 221 A CB 0.005 17.976 19.000 -1.715 0.000 1.028 221 A HN 0.337 nan 8.150 nan 0.000 0.498 222 K N 2.208 122.293 120.400 -0.526 0.000 2.298 222 K HA 0.258 4.578 4.320 -0.001 0.000 0.280 222 K C -0.428 175.996 176.600 -0.293 0.000 1.032 222 K CA 0.097 56.187 56.287 -0.328 0.000 0.958 222 K CB 0.257 32.602 32.500 -0.257 0.000 0.978 222 K HN 0.709 nan 8.250 nan 0.000 0.472 223 D N 2.707 122.985 120.400 -0.204 0.000 2.882 223 D HA -0.272 4.368 4.640 -0.001 0.000 0.229 223 D C 0.184 176.379 176.300 -0.175 0.000 1.167 223 D CA 1.677 55.581 54.000 -0.160 0.000 0.759 223 D CB -1.715 39.009 40.800 -0.128 0.000 1.088 223 D HN 0.890 nan 8.370 nan 0.000 0.425 224 K N -0.890 119.392 120.400 -0.196 0.000 2.960 224 K HA -0.354 3.966 4.320 -0.001 0.000 0.259 224 K C 0.755 177.314 176.600 -0.070 0.000 1.025 224 K CA 2.495 58.695 56.287 -0.144 0.000 0.756 224 K CB -3.041 29.271 32.500 -0.313 0.000 1.221 224 K HN 0.974 nan 8.250 nan 0.000 0.483 225 N N -2.166 116.467 118.700 -0.112 0.000 2.166 225 N HA 0.025 4.765 4.740 -0.001 0.000 0.222 225 N C 0.377 175.815 175.510 -0.120 0.000 1.282 225 N CA -0.037 52.998 53.050 -0.026 0.000 0.890 225 N CB 0.556 39.025 38.487 -0.029 0.000 1.114 225 N HN 0.714 nan 8.380 nan 0.000 0.494 226 R N -0.436 119.839 120.500 -0.375 0.000 2.680 226 R HA 0.277 4.617 4.340 -0.001 0.000 0.269 226 R C -1.875 174.246 176.300 -0.298 0.000 1.026 226 R CA -0.818 54.991 56.100 -0.485 0.000 0.889 226 R CB 1.009 30.355 30.300 -1.591 0.000 1.241 226 R HN 0.021 nan 8.270 nan 0.000 0.463 227 W N 1.966 123.082 121.300 -0.306 0.000 2.433 227 W HA 0.333 4.992 4.660 -0.000 0.000 0.315 227 W C -0.194 176.256 176.519 -0.115 0.000 1.087 227 W CA -0.210 57.040 57.345 -0.159 0.000 1.205 227 W CB 1.983 31.412 29.460 -0.051 0.000 1.288 227 W HN 0.766 nan 8.180 nan 0.000 0.504 228 E N 1.549 121.796 120.200 0.078 0.000 2.401 228 E HA 0.393 4.743 4.350 -0.001 0.000 0.280 228 E C -1.785 174.867 176.600 0.087 0.000 1.039 228 E CA -0.826 55.628 56.400 0.089 0.000 0.814 228 E CB 2.372 32.071 29.700 -0.002 0.000 1.275 228 E HN 0.116 nan 8.360 nan 0.000 0.448 229 D N 1.067 121.541 120.400 0.122 0.000 2.596 229 D HA 0.375 5.015 4.640 -0.001 0.000 0.234 229 D C -2.579 173.774 176.300 0.089 0.000 1.181 229 D CA -1.460 52.599 54.000 0.099 0.000 0.856 229 D CB 1.848 42.725 40.800 0.127 0.000 1.498 229 D HN 0.254 nan 8.370 nan 0.000 0.446 230 P HA 0.365 nan 4.420 nan 0.000 0.265 230 P C 0.172 177.512 177.300 0.066 0.000 1.193 230 P CA 0.528 63.659 63.100 0.051 0.000 0.765 230 P CB 0.517 32.238 31.700 0.035 0.000 0.823 231 G N 1.537 110.364 108.800 0.045 0.000 2.293 231 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.282 231 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.282 231 G C -1.350 173.521 174.900 -0.048 0.000 1.299 231 G CA -1.015 44.101 45.100 0.028 0.000 1.018 231 G HN 0.466 nan 8.290 nan 0.000 0.478 232 K N 0.646 120.925 120.400 -0.202 0.000 2.489 232 K HA 0.403 4.723 4.320 -0.001 0.000 0.278 232 K C 1.842 178.290 176.600 -0.253 0.000 1.000 232 K CA 0.769 56.844 56.287 -0.353 0.000 1.012 232 K CB 0.788 32.832 32.500 -0.759 0.000 0.903 232 K HN 0.894 nan 8.250 nan 0.000 0.485 233 Q N 3.878 123.592 119.800 -0.143 0.000 2.170 233 Q HA -0.109 4.231 4.340 -0.001 0.000 0.203 233 Q C 1.915 177.875 176.000 -0.067 0.000 0.976 233 Q CA 1.378 57.156 55.803 -0.042 0.000 0.858 233 Q CB -0.632 28.086 28.738 -0.034 0.000 0.907 233 Q HN 0.669 nan 8.270 nan 0.000 0.433 234 L N -0.530 120.567 121.223 -0.210 0.000 2.129 234 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 234 L C 2.575 179.476 176.870 0.052 0.000 1.087 234 L CA 1.667 56.385 54.840 -0.203 0.000 0.757 234 L CB -0.724 41.182 42.059 -0.255 0.000 0.896 234 L HN 0.522 nan 8.230 nan 0.000 0.434 235 Y N 0.063 120.378 120.300 0.024 0.000 2.224 235 Y HA -0.169 4.380 4.550 -0.001 0.000 0.289 235 Y C 2.506 178.543 175.900 0.229 0.000 1.146 235 Y CA 0.585 58.742 58.100 0.094 0.000 1.182 235 Y CB -1.003 37.456 38.460 -0.002 0.000 0.983 235 Y HN 0.317 nan 8.280 nan 0.000 0.524 236 N N -0.386 118.522 118.700 0.346 0.000 2.300 236 N HA -0.092 4.648 4.740 -0.001 0.000 0.179 236 N C 2.072 177.821 175.510 0.398 0.000 1.016 236 N CA 0.871 54.136 53.050 0.359 0.000 0.876 236 N CB -0.640 38.047 38.487 0.333 0.000 0.979 236 N HN 0.157 nan 8.380 nan 0.000 0.432 237 V N 1.611 121.700 119.914 0.292 0.000 2.295 237 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 237 V C 2.408 178.611 176.094 0.182 0.000 1.049 237 V CA 1.630 64.051 62.300 0.200 0.000 1.024 237 V CB -0.435 31.345 31.823 -0.072 0.000 0.648 237 V HN 0.374 nan 8.190 nan 0.000 0.447 238 E N 0.063 120.384 120.200 0.200 0.000 2.077 238 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 238 E C 2.204 178.954 176.600 0.251 0.000 0.989 238 E CA 1.477 58.008 56.400 0.218 0.000 0.800 238 E CB -0.166 29.747 29.700 0.355 0.000 0.746 238 E HN 0.566 nan 8.360 nan 0.000 0.452 239 A N 0.094 123.123 122.820 0.349 0.000 1.929 239 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 239 A C 2.311 179.989 177.584 0.157 0.000 1.176 239 A CA 1.685 53.882 52.037 0.266 0.000 0.628 239 A CB -0.625 18.588 19.000 0.355 0.000 0.816 239 A HN 0.290 nan 8.150 nan 0.000 0.444 240 T N -0.032 114.649 114.554 0.212 0.000 2.951 240 T HA -0.051 4.299 4.350 -0.001 0.000 0.268 240 T C 2.138 176.868 174.700 0.050 0.000 1.073 240 T CA 1.446 63.649 62.100 0.172 0.000 1.134 240 T CB -0.153 68.919 68.868 0.342 0.000 0.884 240 T HN 0.453 nan 8.240 nan 0.000 0.479 241 S N 0.401 116.117 115.700 0.027 0.000 2.371 241 S HA -0.019 4.450 4.470 -0.001 0.000 0.224 241 S C 1.683 176.159 174.600 -0.208 0.000 1.029 241 S CA 0.705 58.848 58.200 -0.095 0.000 0.978 241 S CB -0.384 62.732 63.200 -0.139 0.000 0.833 241 S HN 0.471 nan 8.310 nan 0.000 0.466 242 Y N 2.088 122.276 120.300 -0.187 0.000 2.145 242 Y HA -0.131 4.419 4.550 -0.001 0.000 0.286 242 Y C 2.676 178.368 175.900 -0.346 0.000 1.145 242 Y CA 0.543 58.445 58.100 -0.330 0.000 1.148 242 Y CB -1.045 37.278 38.460 -0.230 0.000 0.981 242 Y HN 0.251 nan 8.280 nan 0.000 0.507 243 A N -0.136 122.557 122.820 -0.210 0.000 1.873 243 A HA -0.238 4.082 4.320 -0.001 0.000 0.218 243 A C 2.247 179.692 177.584 -0.233 0.000 1.193 243 A CA 1.914 53.675 52.037 -0.459 0.000 0.629 243 A CB -1.267 16.876 19.000 -1.428 0.000 0.826 243 A HN 0.419 nan 8.150 nan 0.000 0.447 244 L N -0.328 120.794 121.223 -0.169 0.000 2.013 244 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 244 L C 2.327 179.185 176.870 -0.020 0.000 1.073 244 L CA 1.851 56.666 54.840 -0.041 0.000 0.753 244 L CB -0.524 41.522 42.059 -0.021 0.000 0.890 244 L HN 0.420 nan 8.230 nan 0.000 0.432 245 L N -1.013 120.133 121.223 -0.128 0.000 2.131 245 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 245 L C 2.598 179.503 176.870 0.059 0.000 1.092 245 L CA 1.029 55.783 54.840 -0.143 0.000 0.759 245 L CB -0.790 40.926 42.059 -0.573 0.000 0.903 245 L HN 0.389 nan 8.230 nan 0.000 0.435 246 A N 0.280 123.140 122.820 0.066 0.000 1.855 246 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 246 A C 2.219 179.862 177.584 0.099 0.000 1.191 246 A CA 1.339 53.451 52.037 0.125 0.000 0.613 246 A CB -0.725 18.177 19.000 -0.162 0.000 0.829 246 A HN 0.326 nan 8.150 nan 0.000 0.442 247 L N -0.950 120.356 121.223 0.139 0.000 2.013 247 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 247 L C 2.482 179.488 176.870 0.227 0.000 1.073 247 L CA 0.975 55.932 54.840 0.196 0.000 0.753 247 L CB -0.746 41.436 42.059 0.204 0.000 0.890 247 L HN 0.274 nan 8.230 nan 0.000 0.432 248 L N -0.342 121.010 121.223 0.216 0.000 2.042 248 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 248 L C 2.631 179.641 176.870 0.234 0.000 1.076 248 L CA 1.642 56.630 54.840 0.246 0.000 0.749 248 L CB -0.951 41.214 42.059 0.177 0.000 0.893 248 L HN 0.284 nan 8.230 nan 0.000 0.432 249 Q N -0.561 119.348 119.800 0.183 0.000 2.170 249 Q HA -0.134 4.206 4.340 -0.001 0.000 0.203 249 Q C 1.987 178.044 176.000 0.095 0.000 0.976 249 Q CA 1.469 57.350 55.803 0.131 0.000 0.858 249 Q CB -0.206 28.595 28.738 0.106 0.000 0.907 249 Q HN 0.518 nan 8.270 nan 0.000 0.433 250 L N -0.523 120.763 121.223 0.105 0.000 2.599 250 L HA 0.080 4.419 4.340 -0.001 0.000 0.230 250 L C 0.449 177.359 176.870 0.066 0.000 1.141 250 L CA 0.080 54.963 54.840 0.072 0.000 0.877 250 L CB 0.044 42.154 42.059 0.085 0.000 1.009 250 L HN 0.114 nan 8.230 nan 0.000 0.447 251 K N -0.164 120.323 120.400 0.144 0.000 3.048 251 K HA -0.253 4.066 4.320 -0.001 0.000 0.274 251 K C 0.328 176.825 176.600 -0.171 0.000 1.098 251 K CA 0.889 57.195 56.287 0.032 0.000 0.807 251 K CB -1.286 31.079 32.500 -0.225 0.000 1.217 251 K HN 0.175 nan 8.250 nan 0.000 0.477 252 D N 0.313 120.804 120.400 0.151 0.000 2.671 252 D HA -0.022 4.618 4.640 -0.001 0.000 0.228 252 D C 0.472 177.014 176.300 0.404 0.000 1.102 252 D CA -0.125 53.990 54.000 0.193 0.000 1.044 252 D CB -0.215 40.721 40.800 0.228 0.000 1.113 252 D HN 0.068 nan 8.370 nan 0.000 0.480 253 F N 0.468 120.508 119.950 0.152 0.000 2.451 253 F HA -0.019 4.507 4.527 -0.000 0.000 0.299 253 F C 2.477 178.377 175.800 0.167 0.000 1.101 253 F CA 0.625 58.719 58.000 0.157 0.000 1.436 253 F CB -1.466 37.600 39.000 0.111 0.000 1.074 253 F HN 0.380 nan 8.300 nan 0.000 0.553 254 D N -0.948 119.646 120.400 0.323 0.000 2.269 254 D HA -0.134 4.506 4.640 -0.001 0.000 0.208 254 D C 1.759 178.193 176.300 0.223 0.000 0.963 254 D CA 0.590 54.724 54.000 0.222 0.000 0.864 254 D CB -0.776 40.115 40.800 0.152 0.000 0.936 254 D HN 0.234 nan 8.370 nan 0.000 0.505 255 F N -0.020 120.036 119.950 0.177 0.000 2.656 255 F HA 0.135 4.661 4.527 -0.001 0.000 0.291 255 F C 2.390 178.294 175.800 0.173 0.000 1.122 255 F CA 0.788 58.884 58.000 0.160 0.000 1.427 255 F CB 0.455 39.561 39.000 0.178 0.000 1.125 255 F HN 0.100 nan 8.300 nan 0.000 0.583 256 V N 0.258 120.443 119.914 0.453 0.000 2.270 256 V HA -0.080 4.039 4.120 -0.001 0.000 0.245 256 V C -0.471 175.761 176.094 0.231 0.000 1.043 256 V CA 1.534 64.046 62.300 0.354 0.000 1.014 256 V CB -2.103 29.910 31.823 0.316 0.000 0.645 256 V HN 0.073 nan 8.190 nan 0.000 0.447 257 P HA -0.131 nan 4.420 nan 0.000 0.217 257 P C -1.261 176.090 177.300 0.084 0.000 1.158 257 P CA 2.840 66.011 63.100 0.119 0.000 0.887 257 P CB -1.519 30.251 31.700 0.117 0.000 0.792 258 P HA -0.096 nan 4.420 nan 0.000 0.217 258 P C 1.597 178.990 177.300 0.156 0.000 1.150 258 P CA 1.016 64.164 63.100 0.080 0.000 0.832 258 P CB -0.449 31.252 31.700 0.002 0.000 0.787 259 V N -0.414 119.626 119.914 0.209 0.000 2.307 259 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 259 V C 2.457 178.661 176.094 0.183 0.000 1.045 259 V CA 1.700 64.157 62.300 0.262 0.000 1.024 259 V CB -1.215 30.797 31.823 0.316 0.000 0.651 259 V HN -0.043 nan 8.190 nan 0.000 0.449 260 V N 0.189 120.118 119.914 0.026 0.000 2.626 260 V HA -0.241 3.879 4.120 -0.001 0.000 0.252 260 V C 3.032 179.084 176.094 -0.070 0.000 1.067 260 V CA 2.373 64.580 62.300 -0.156 0.000 1.081 260 V CB -1.074 30.431 31.823 -0.530 0.000 0.686 260 V HN 0.667 nan 8.190 nan 0.000 0.468 261 R N -0.796 119.717 120.500 0.022 0.000 2.066 261 R HA -0.238 4.102 4.340 -0.001 0.000 0.232 261 R C 1.933 178.282 176.300 0.083 0.000 1.131 261 R CA 1.796 57.921 56.100 0.043 0.000 0.955 261 R CB -1.747 28.594 30.300 0.069 0.000 0.851 261 R HN 0.744 nan 8.270 nan 0.000 0.432 262 W N 1.018 122.309 121.300 -0.015 0.000 2.338 262 W HA -0.092 4.568 4.660 -0.000 0.000 0.304 262 W C 1.856 178.363 176.519 -0.020 0.000 1.212 262 W CA 1.839 59.183 57.345 -0.002 0.000 1.264 262 W CB -0.201 29.277 29.460 0.030 0.000 1.142 262 W HN 0.245 nan 8.180 nan 0.000 0.512 263 L N 0.661 121.929 121.223 0.074 0.000 1.961 263 L HA -0.311 4.029 4.340 -0.001 0.000 0.210 263 L C 2.400 179.103 176.870 -0.278 0.000 1.072 263 L CA 1.782 56.532 54.840 -0.149 0.000 0.749 263 L CB -1.265 40.783 42.059 -0.018 0.000 0.889 263 L HN -0.007 nan 8.230 nan 0.000 0.432 264 N N 0.123 118.706 118.700 -0.196 0.000 2.184 264 N HA -0.239 4.500 4.740 -0.001 0.000 0.190 264 N C 1.634 177.023 175.510 -0.202 0.000 1.011 264 N CA 1.357 54.287 53.050 -0.199 0.000 0.867 264 N CB -0.255 38.159 38.487 -0.122 0.000 0.993 264 N HN 0.440 nan 8.380 nan 0.000 0.433 265 E N 0.051 120.120 120.200 -0.219 0.000 2.358 265 E HA -0.053 4.297 4.350 -0.001 0.000 0.195 265 E C 1.222 177.655 176.600 -0.278 0.000 1.010 265 E CA 0.302 56.578 56.400 -0.207 0.000 0.856 265 E CB 0.183 29.776 29.700 -0.177 0.000 0.795 265 E HN 0.314 nan 8.360 nan 0.000 0.504 266 Q N 0.068 119.620 119.800 -0.413 0.000 2.378 266 Q HA 0.021 4.361 4.340 -0.001 0.000 0.205 266 Q C 0.137 176.027 176.000 -0.183 0.000 0.954 266 Q CA 0.252 55.821 55.803 -0.389 0.000 0.901 266 Q CB 0.045 28.453 28.738 -0.550 0.000 0.981 266 Q HN 0.183 nan 8.270 nan 0.000 0.483 267 R N 0.237 120.624 120.500 -0.188 0.000 3.251 267 R HA -0.234 4.106 4.340 -0.001 0.000 0.249 267 R C -0.951 175.345 176.300 -0.006 0.000 0.949 267 R CA 0.316 56.360 56.100 -0.093 0.000 0.645 267 R CB -2.238 28.140 30.300 0.130 0.000 1.065 267 R HN 0.190 nan 8.270 nan 0.000 0.452 268 Y N 0.232 120.308 120.300 -0.374 0.000 2.402 268 Y HA 0.260 4.809 4.550 -0.000 0.000 0.332 268 Y C -0.202 175.520 175.900 -0.296 0.000 0.960 268 Y CA -1.121 56.871 58.100 -0.181 0.000 1.228 268 Y CB 0.563 38.920 38.460 -0.171 0.000 1.120 268 Y HN 0.167 nan 8.280 nan 0.000 0.491 269 Y N 4.650 124.657 120.300 -0.488 0.000 2.708 269 Y HA 0.443 4.992 4.550 -0.001 0.000 0.287 269 Y C 1.267 177.088 175.900 -0.132 0.000 1.145 269 Y CA -0.171 57.831 58.100 -0.163 0.000 1.249 269 Y CB 0.141 38.656 38.460 0.093 0.000 1.152 269 Y HN 0.908 nan 8.280 nan 0.000 0.532 270 G N 0.036 108.342 108.800 -0.824 0.000 2.828 270 G HA2 0.233 4.192 3.960 -0.001 0.000 0.463 270 G HA3 0.233 4.192 3.960 -0.001 0.000 0.463 270 G C 0.099 174.985 174.900 -0.024 0.000 1.394 270 G CA -0.352 44.542 45.100 -0.342 0.000 0.862 270 G HN 1.216 nan 8.290 nan 0.000 0.540 271 G N -1.689 107.212 108.800 0.167 0.000 2.796 271 G HA2 0.483 4.443 3.960 -0.001 0.000 0.571 271 G HA3 0.483 4.443 3.960 -0.001 0.000 0.571 271 G C 1.214 176.251 174.900 0.228 0.000 1.370 271 G CA 1.016 46.250 45.100 0.223 0.000 0.856 271 G HN 3.308 nan 8.290 nan 0.000 0.538 272 G N -1.672 107.242 108.800 0.189 0.000 2.796 272 G HA2 0.274 4.234 3.960 -0.001 0.000 0.571 272 G HA3 0.274 4.234 3.960 -0.001 0.000 0.571 272 G C -0.058 174.964 174.900 0.203 0.000 1.370 272 G CA 0.375 45.594 45.100 0.198 0.000 0.856 272 G HN 2.302 nan 8.290 nan 0.000 0.538 273 Y N 1.259 121.616 120.300 0.094 0.000 2.411 273 Y HA 0.408 4.958 4.550 -0.001 0.000 0.333 273 Y C 1.423 177.368 175.900 0.076 0.000 1.186 273 Y CA 1.283 59.428 58.100 0.074 0.000 1.381 273 Y CB 0.827 39.315 38.460 0.047 0.000 1.273 273 Y HN 2.450 nan 8.280 nan 0.000 0.546 274 G N 3.722 112.039 108.800 -0.805 0.000 2.366 274 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.299 274 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.299 274 G C 0.653 175.476 174.900 -0.129 0.000 1.020 274 G CA 0.772 45.553 45.100 -0.531 0.000 1.026 274 G HN 1.182 nan 8.290 nan 0.000 0.512 275 S N -2.145 113.546 115.700 -0.016 0.000 2.524 275 S HA 0.080 4.550 4.470 -0.001 0.000 0.216 275 S C 2.032 176.741 174.600 0.180 0.000 0.987 275 S CA 1.289 59.583 58.200 0.156 0.000 0.909 275 S CB 0.118 63.465 63.200 0.245 0.000 0.781 275 S HN 0.420 nan 8.310 nan 0.000 0.521 276 T N 3.169 117.785 114.554 0.104 0.000 2.570 276 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 276 T C 1.928 176.765 174.700 0.228 0.000 1.071 276 T CA 1.997 64.188 62.100 0.151 0.000 1.172 276 T CB -0.436 68.466 68.868 0.056 0.000 0.864 276 T HN 0.374 nan 8.240 nan 0.000 0.421 277 Q N 0.515 120.415 119.800 0.166 0.000 2.119 277 Q HA 0.120 4.460 4.340 -0.001 0.000 0.201 277 Q C 2.629 178.788 176.000 0.265 0.000 0.972 277 Q CA 1.385 57.327 55.803 0.231 0.000 0.847 277 Q CB -0.719 28.145 28.738 0.211 0.000 0.903 277 Q HN 0.595 nan 8.270 nan 0.000 0.433 278 A N 0.327 123.283 122.820 0.227 0.000 1.969 278 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 278 A C 2.268 180.039 177.584 0.311 0.000 1.169 278 A CA 1.695 53.850 52.037 0.196 0.000 0.635 278 A CB -0.521 18.498 19.000 0.032 0.000 0.810 278 A HN 0.347 nan 8.150 nan 0.000 0.445 279 T N -1.048 113.740 114.554 0.391 0.000 2.770 279 T HA -0.061 4.289 4.350 -0.001 0.000 0.263 279 T C 1.630 176.563 174.700 0.388 0.000 1.039 279 T CA 1.421 63.765 62.100 0.406 0.000 1.142 279 T CB -0.366 68.715 68.868 0.354 0.000 0.868 279 T HN 0.433 nan 8.240 nan 0.000 0.435 280 F N 1.515 121.606 119.950 0.234 0.000 2.102 280 F HA -0.075 4.452 4.527 -0.001 0.000 0.298 280 F C 2.146 178.013 175.800 0.111 0.000 1.105 280 F CA 1.170 59.288 58.000 0.197 0.000 1.239 280 F CB -0.232 38.918 39.000 0.250 0.000 0.991 280 F HN -0.007 nan 8.300 nan 0.000 0.474 281 M N -0.753 119.037 119.600 0.316 0.000 2.156 281 M HA -0.100 4.380 4.480 -0.001 0.000 0.264 281 M C 2.442 178.709 176.300 -0.056 0.000 1.067 281 M CA 1.045 56.373 55.300 0.047 0.000 1.131 281 M CB -1.570 30.941 32.600 -0.149 0.000 1.368 281 M HN 0.153 nan 8.290 nan 0.000 0.416 282 V N -0.083 119.796 119.914 -0.058 0.000 2.343 282 V HA -0.248 3.872 4.120 -0.001 0.000 0.247 282 V C 2.104 178.029 176.094 -0.280 0.000 1.051 282 V CA 1.757 63.932 62.300 -0.208 0.000 1.036 282 V CB -0.409 31.234 31.823 -0.300 0.000 0.654 282 V HN 0.245 nan 8.190 nan 0.000 0.451 283 F N -0.063 119.833 119.950 -0.090 0.000 2.367 283 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 283 F C 2.465 178.295 175.800 0.050 0.000 1.094 283 F CA 1.649 59.580 58.000 -0.115 0.000 1.409 283 F CB -0.501 38.368 39.000 -0.219 0.000 1.064 283 F HN 0.203 nan 8.300 nan 0.000 0.528 284 Q N 0.342 120.201 119.800 0.099 0.000 2.046 284 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 284 Q C 2.392 178.449 176.000 0.095 0.000 0.975 284 Q CA 1.540 57.386 55.803 0.070 0.000 0.836 284 Q CB -0.188 28.503 28.738 -0.079 0.000 0.896 284 Q HN 0.360 nan 8.270 nan 0.000 0.428 285 A N 0.813 123.638 122.820 0.008 0.000 1.873 285 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 285 A C 2.061 179.693 177.584 0.079 0.000 1.186 285 A CA 1.001 53.035 52.037 -0.006 0.000 0.616 285 A CB -0.696 18.253 19.000 -0.085 0.000 0.823 285 A HN 0.437 nan 8.150 nan 0.000 0.442 286 L N -0.877 120.399 121.223 0.089 0.000 2.131 286 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 286 L C 3.043 180.100 176.870 0.311 0.000 1.092 286 L CA 0.950 55.896 54.840 0.178 0.000 0.759 286 L CB -0.468 41.666 42.059 0.125 0.000 0.903 286 L HN 0.475 nan 8.230 nan 0.000 0.435 287 A N -0.516 122.489 122.820 0.309 0.000 1.872 287 A HA -0.246 4.074 4.320 -0.001 0.000 0.214 287 A C 2.177 179.792 177.584 0.052 0.000 1.187 287 A CA 1.458 53.558 52.037 0.105 0.000 0.614 287 A CB -0.455 18.579 19.000 0.057 0.000 0.826 287 A HN 0.353 nan 8.150 nan 0.000 0.442 288 Q N -1.117 118.751 119.800 0.114 0.000 2.112 288 Q HA -0.246 4.094 4.340 -0.001 0.000 0.206 288 Q C 1.813 177.852 176.000 0.066 0.000 0.987 288 Q CA 2.437 58.291 55.803 0.085 0.000 0.858 288 Q CB -0.696 28.105 28.738 0.105 0.000 0.905 288 Q HN 0.743 nan 8.270 nan 0.000 0.420 289 Y N 0.057 120.349 120.300 -0.013 0.000 2.207 289 Y HA -0.262 4.288 4.550 -0.001 0.000 0.287 289 Y C 2.326 178.185 175.900 -0.069 0.000 1.156 289 Y CA 3.021 61.096 58.100 -0.041 0.000 1.182 289 Y CB -0.710 37.742 38.460 -0.013 0.000 0.979 289 Y HN 0.339 nan 8.280 nan 0.000 0.521 290 Q N 0.790 120.526 119.800 -0.106 0.000 2.172 290 Q HA -0.078 4.261 4.340 -0.001 0.000 0.200 290 Q C 2.053 177.918 176.000 -0.225 0.000 0.964 290 Q CA 1.604 57.277 55.803 -0.216 0.000 0.855 290 Q CB -0.629 28.043 28.738 -0.111 0.000 0.918 290 Q HN 0.382 nan 8.270 nan 0.000 0.444 291 K N 0.848 121.151 120.400 -0.162 0.000 2.283 291 K HA -0.041 4.279 4.320 -0.001 0.000 0.202 291 K C -0.326 176.187 176.600 -0.146 0.000 1.048 291 K CA 0.742 56.950 56.287 -0.132 0.000 0.948 291 K CB 0.262 32.712 32.500 -0.084 0.000 0.742 291 K HN 0.508 nan 8.250 nan 0.000 0.458 292 D N 0.376 120.647 120.400 -0.216 0.000 2.736 292 D HA 0.178 4.818 4.640 -0.001 0.000 0.293 292 D C -0.837 175.197 176.300 -0.442 0.000 1.241 292 D CA -0.036 53.807 54.000 -0.262 0.000 0.965 292 D CB 0.768 41.430 40.800 -0.230 0.000 0.992 292 D HN -0.070 nan 8.370 nan 0.000 0.510 293 A N 2.032 124.647 122.820 -0.341 0.000 2.938 293 A HA 0.556 4.875 4.320 -0.001 0.000 0.344 293 A C -1.877 175.591 177.584 -0.194 0.000 1.142 293 A CA -0.886 50.940 52.037 -0.351 0.000 0.841 293 A CB 0.123 18.925 19.000 -0.330 0.000 1.083 293 A HN 0.126 nan 8.150 nan 0.000 0.479 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 294 P CB 0.000 31.781 31.700 0.135 0.000 0.726