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 2uul_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAKAGLAA ANALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 2 K N 2.852 123.196 120.400 -0.094 0.000 2.272 2 K HA 0.043 4.363 4.320 -0.000 0.000 0.259 2 K C -0.310 176.236 176.600 -0.090 0.000 1.280 2 K CA 1.174 57.413 56.287 -0.080 0.000 1.275 2 K CB -0.060 32.400 32.500 -0.066 0.000 0.800 2 K HN 0.566 nan 8.250 nan 0.000 0.484 3 T N 1.694 116.197 114.554 -0.085 0.000 2.900 3 T HA 0.370 4.720 4.350 -0.000 0.000 0.295 3 T C -2.079 172.570 174.700 -0.085 0.000 1.044 3 T CA -2.128 59.920 62.100 -0.086 0.000 0.995 3 T CB 1.840 70.651 68.868 -0.095 0.000 1.072 3 T HN 0.135 nan 8.240 nan 0.000 0.473 4 P HA -0.139 nan 4.420 nan 0.000 0.217 4 P C 1.784 179.015 177.300 -0.115 0.000 1.162 4 P CA 1.239 64.277 63.100 -0.104 0.000 0.901 4 P CB -0.044 31.576 31.700 -0.135 0.000 0.793 5 L N -1.247 119.891 121.223 -0.141 0.000 1.994 5 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 5 L C 2.634 179.457 176.870 -0.078 0.000 1.071 5 L CA 2.630 57.400 54.840 -0.117 0.000 0.745 5 L CB -2.035 39.954 42.059 -0.118 0.000 0.892 5 L HN 0.169 nan 8.230 nan 0.000 0.431 6 T N -4.122 110.388 114.554 -0.073 0.000 2.904 6 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 6 T C 1.490 176.156 174.700 -0.057 0.000 1.059 6 T CA 1.231 63.294 62.100 -0.061 0.000 1.137 6 T CB -0.277 68.553 68.868 -0.063 0.000 0.879 6 T HN 0.144 nan 8.240 nan 0.000 0.467 7 D N 1.985 122.349 120.400 -0.059 0.000 2.092 7 D HA 0.015 4.655 4.640 -0.000 0.000 0.193 7 D C 2.448 178.720 176.300 -0.046 0.000 0.994 7 D CA 1.658 55.628 54.000 -0.050 0.000 0.828 7 D CB -0.690 40.080 40.800 -0.050 0.000 0.963 7 D HN 0.498 nan 8.370 nan 0.000 0.450 8 A N 0.023 122.813 122.820 -0.051 0.000 1.859 8 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 8 A C 2.552 180.111 177.584 -0.041 0.000 1.198 8 A CA 2.032 54.042 52.037 -0.045 0.000 0.629 8 A CB -1.097 17.871 19.000 -0.054 0.000 0.830 8 A HN 0.188 nan 8.150 nan 0.000 0.446 9 V N -0.494 119.393 119.914 -0.044 0.000 2.380 9 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 9 V C 2.794 178.861 176.094 -0.046 0.000 1.063 9 V CA 2.382 64.656 62.300 -0.043 0.000 1.055 9 V CB -0.714 31.084 31.823 -0.043 0.000 0.657 9 V HN 0.617 nan 8.190 nan 0.000 0.455 10 S N -0.555 115.119 115.700 -0.044 0.000 2.371 10 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 10 S C 2.116 176.694 174.600 -0.038 0.000 1.029 10 S CA 1.863 60.038 58.200 -0.042 0.000 0.978 10 S CB -0.264 62.911 63.200 -0.041 0.000 0.833 10 S HN 0.807 nan 8.310 nan 0.000 0.466 11 T N 1.978 116.512 114.554 -0.033 0.000 2.708 11 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 11 T C 2.055 176.738 174.700 -0.029 0.000 1.037 11 T CA 1.180 63.264 62.100 -0.027 0.000 1.146 11 T CB -0.744 68.111 68.868 -0.022 0.000 0.865 11 T HN 0.421 nan 8.240 nan 0.000 0.435 12 A N 2.128 124.929 122.820 -0.032 0.000 1.865 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 12 A C 2.188 179.742 177.584 -0.051 0.000 1.191 12 A CA 2.122 54.139 52.037 -0.034 0.000 0.623 12 A CB -1.092 17.887 19.000 -0.035 0.000 0.826 12 A HN 0.466 nan 8.150 nan 0.000 0.444 13 D N -0.171 120.192 120.400 -0.062 0.000 2.123 13 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 13 D C 2.293 178.560 176.300 -0.054 0.000 0.992 13 D CA 1.998 55.955 54.000 -0.072 0.000 0.833 13 D CB -0.137 40.622 40.800 -0.068 0.000 0.954 13 D HN 0.486 nan 8.370 nan 0.000 0.455 14 S N -0.949 114.726 115.700 -0.041 0.000 2.474 14 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 14 S C 1.471 176.055 174.600 -0.027 0.000 0.997 14 S CA 0.656 58.837 58.200 -0.032 0.000 0.949 14 S CB -0.291 62.893 63.200 -0.027 0.000 0.766 14 S HN 0.341 nan 8.310 nan 0.000 0.517 15 Q N 0.437 120.221 119.800 -0.026 0.000 2.220 15 Q HA 0.411 4.751 4.340 -0.000 0.000 0.205 15 Q C 1.022 177.009 176.000 -0.020 0.000 0.865 15 Q CA 0.138 55.930 55.803 -0.018 0.000 0.960 15 Q CB 0.336 29.068 28.738 -0.009 0.000 1.097 15 Q HN 0.625 nan 8.270 nan 0.000 0.493 16 G N 2.470 111.247 108.800 -0.038 0.000 2.321 16 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.287 16 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.287 16 G C -0.146 174.720 174.900 -0.055 0.000 1.018 16 G CA 0.716 45.783 45.100 -0.054 0.000 0.855 16 G HN 0.419 nan 8.290 nan 0.000 0.507 17 R N -1.544 118.928 120.500 -0.048 0.000 2.778 17 R HA 0.764 5.104 4.340 -0.000 0.000 0.277 17 R C -0.084 176.193 176.300 -0.038 0.000 0.977 17 R CA -1.238 54.865 56.100 0.005 0.000 0.950 17 R CB 1.182 31.513 30.300 0.052 0.000 1.165 17 R HN -0.026 nan 8.270 nan 0.000 0.474 18 F N 0.945 120.889 119.950 -0.011 0.000 2.535 18 F HA 0.099 4.626 4.527 0.000 0.000 0.332 18 F C 0.871 176.661 175.800 -0.016 0.000 1.208 18 F CA -0.091 57.902 58.000 -0.013 0.000 1.330 18 F CB 0.416 39.410 39.000 -0.011 0.000 1.167 18 F HN 0.215 nan 8.300 nan 0.000 0.597 19 L N 1.883 123.219 121.223 0.189 0.000 2.367 19 L HA 0.216 4.555 4.340 -0.000 0.000 0.275 19 L C 0.415 177.334 176.870 0.082 0.000 1.129 19 L CA -0.236 54.656 54.840 0.086 0.000 0.839 19 L CB 0.657 42.747 42.059 0.051 0.000 1.133 19 L HN 0.682 nan 8.230 nan 0.000 0.453 20 S N 0.806 116.533 115.700 0.046 0.000 2.730 20 S HA 0.202 4.672 4.470 -0.000 0.000 0.284 20 S C 1.315 175.918 174.600 0.006 0.000 1.153 20 S CA -0.094 58.124 58.200 0.030 0.000 0.995 20 S CB 1.593 64.811 63.200 0.029 0.000 1.058 20 S HN 0.730 nan 8.310 nan 0.000 0.552 21 S N 1.040 116.744 115.700 0.007 0.000 2.407 21 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 21 S C 1.722 176.321 174.600 -0.002 0.000 1.036 21 S CA 2.176 60.378 58.200 0.003 0.000 1.013 21 S CB -1.892 61.324 63.200 0.027 0.000 0.820 21 S HN 0.818 nan 8.310 nan 0.000 0.476 22 T N 2.348 116.905 114.554 0.005 0.000 2.597 22 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 22 T C 1.719 176.408 174.700 -0.018 0.000 1.053 22 T CA 2.133 64.235 62.100 0.003 0.000 1.165 22 T CB -0.681 68.190 68.868 0.005 0.000 0.863 22 T HN 0.618 nan 8.240 nan 0.000 0.427 23 E N 0.568 120.750 120.200 -0.029 0.000 2.153 23 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 23 E C 2.179 178.720 176.600 -0.099 0.000 0.988 23 E CA 0.551 56.922 56.400 -0.049 0.000 0.811 23 E CB -0.332 29.347 29.700 -0.036 0.000 0.746 23 E HN 0.494 nan 8.360 nan 0.000 0.466 24 I N 0.560 121.050 120.570 -0.134 0.000 2.179 24 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 24 I C 2.169 178.025 176.117 -0.435 0.000 1.088 24 I CA 1.368 62.482 61.300 -0.311 0.000 1.357 24 I CB -0.687 37.122 38.000 -0.319 0.000 1.051 24 I HN 0.199 nan 8.210 nan 0.000 0.409 25 Q N 0.496 120.209 119.800 -0.145 0.000 2.096 25 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 25 Q C 2.444 178.473 176.000 0.049 0.000 0.982 25 Q CA 1.664 57.511 55.803 0.074 0.000 0.850 25 Q CB -0.176 28.632 28.738 0.118 0.000 0.901 25 Q HN 0.361 nan 8.270 nan 0.000 0.422 26 V N 0.839 120.738 119.914 -0.024 0.000 2.231 26 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 26 V C 2.268 178.317 176.094 -0.075 0.000 1.054 26 V CA 2.001 64.277 62.300 -0.039 0.000 1.015 26 V CB -1.162 30.625 31.823 -0.059 0.000 0.638 26 V HN 0.485 nan 8.190 nan 0.000 0.444 27 A N -0.530 122.212 122.820 -0.129 0.000 1.948 27 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 27 A C 2.055 179.672 177.584 0.056 0.000 1.177 27 A CA 2.152 54.094 52.037 -0.158 0.000 0.636 27 A CB -0.742 18.263 19.000 0.007 0.000 0.815 27 A HN 0.452 nan 8.150 nan 0.000 0.449 28 F N 0.241 120.271 119.950 0.134 0.000 2.069 28 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 28 F C 2.721 178.570 175.800 0.081 0.000 1.113 28 F CA 0.698 58.792 58.000 0.157 0.000 1.214 28 F CB -1.417 37.639 39.000 0.094 0.000 0.978 28 F HN 0.263 nan 8.300 nan 0.000 0.474 29 G N -0.495 108.446 108.800 0.236 0.000 2.529 29 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.219 29 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.219 29 G C 1.791 176.712 174.900 0.035 0.000 1.177 29 G CA 1.447 46.608 45.100 0.102 0.000 0.773 29 G HN 0.253 nan 8.290 nan 0.000 0.573 30 R N 0.150 120.605 120.500 -0.076 0.000 2.070 30 R HA -0.010 4.330 4.340 -0.000 0.000 0.233 30 R C 2.313 178.533 176.300 -0.134 0.000 1.137 30 R CA 1.625 57.607 56.100 -0.198 0.000 0.945 30 R CB -1.014 29.023 30.300 -0.437 0.000 0.845 30 R HN 0.341 nan 8.270 nan 0.000 0.430 31 F N 0.777 120.778 119.950 0.085 0.000 2.234 31 F HA 0.026 4.553 4.527 -0.000 0.000 0.299 31 F C 2.543 178.386 175.800 0.072 0.000 1.087 31 F CA 1.149 59.198 58.000 0.082 0.000 1.340 31 F CB -0.528 38.537 39.000 0.108 0.000 1.031 31 F HN 0.034 nan 8.300 nan 0.000 0.500 32 R N 0.696 121.338 120.500 0.237 0.000 2.073 32 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 32 R C 2.178 178.532 176.300 0.090 0.000 1.134 32 R CA 1.594 57.774 56.100 0.133 0.000 0.952 32 R CB -0.666 29.690 30.300 0.093 0.000 0.850 32 R HN 0.255 nan 8.270 nan 0.000 0.433 33 Q N 0.163 120.005 119.800 0.070 0.000 2.170 33 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 33 Q C 1.781 177.814 176.000 0.055 0.000 0.976 33 Q CA 1.998 57.828 55.803 0.045 0.000 0.858 33 Q CB -0.351 28.402 28.738 0.024 0.000 0.907 33 Q HN 0.386 nan 8.270 nan 0.000 0.433 34 A N 0.187 123.052 122.820 0.076 0.000 2.024 34 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 34 A C 2.228 179.859 177.584 0.078 0.000 1.164 34 A CA 2.243 54.330 52.037 0.084 0.000 0.643 34 A CB -1.075 18.001 19.000 0.126 0.000 0.806 34 A HN 0.476 nan 8.150 nan 0.000 0.451 35 K N -0.390 120.055 120.400 0.075 0.000 1.969 35 K HA 0.063 4.383 4.320 -0.000 0.000 0.216 35 K C 2.504 179.130 176.600 0.044 0.000 1.048 35 K CA 2.239 58.560 56.287 0.057 0.000 0.948 35 K CB -1.628 30.902 32.500 0.050 0.000 0.726 35 K HN 1.011 nan 8.250 nan 0.000 0.442 36 A N 0.934 123.776 122.820 0.036 0.000 1.873 36 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 36 A C 2.851 180.453 177.584 0.030 0.000 1.193 36 A CA 2.450 54.503 52.037 0.025 0.000 0.629 36 A CB -1.460 17.551 19.000 0.017 0.000 0.826 36 A HN 0.818 nan 8.150 nan 0.000 0.447 37 G N -0.314 108.512 108.800 0.043 0.000 2.491 37 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 37 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 37 G C 1.581 176.514 174.900 0.056 0.000 1.180 37 G CA 1.216 46.352 45.100 0.059 0.000 0.774 37 G HN 0.456 nan 8.290 nan 0.000 0.562 38 L N 0.606 121.861 121.223 0.054 0.000 2.027 38 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 38 L C 3.446 180.341 176.870 0.042 0.000 1.074 38 L CA 0.901 55.772 54.840 0.052 0.000 0.745 38 L CB -0.543 41.549 42.059 0.055 0.000 0.898 38 L HN 0.294 nan 8.230 nan 0.000 0.433 39 A N 0.404 123.245 122.820 0.035 0.000 1.917 39 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 39 A C 2.542 180.138 177.584 0.021 0.000 1.182 39 A CA 2.045 54.098 52.037 0.026 0.000 0.633 39 A CB -0.782 18.231 19.000 0.022 0.000 0.819 39 A HN 0.429 nan 8.150 nan 0.000 0.448 40 A N -0.311 122.519 122.820 0.017 0.000 1.902 40 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 40 A C 2.511 180.104 177.584 0.014 0.000 1.181 40 A CA 2.192 54.231 52.037 0.002 0.000 0.623 40 A CB -1.004 17.994 19.000 -0.003 0.000 0.818 40 A HN 1.124 nan 8.150 nan 0.000 0.443 41 A N 0.104 122.944 122.820 0.033 0.000 1.902 41 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 41 A C 1.915 179.520 177.584 0.034 0.000 1.181 41 A CA 1.855 53.916 52.037 0.040 0.000 0.623 41 A CB -0.833 18.200 19.000 0.056 0.000 0.818 41 A HN 0.678 nan 8.150 nan 0.000 0.443 42 N N -0.036 118.685 118.700 0.034 0.000 2.120 42 N HA -0.081 4.659 4.740 -0.000 0.000 0.188 42 N C 1.940 177.467 175.510 0.029 0.000 1.024 42 N CA 1.380 54.450 53.050 0.032 0.000 0.852 42 N CB -0.267 38.237 38.487 0.029 0.000 1.003 42 N HN 0.490 nan 8.380 nan 0.000 0.424 43 A N 0.942 123.776 122.820 0.025 0.000 1.877 43 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 43 A C 2.143 179.748 177.584 0.034 0.000 1.186 43 A CA 1.087 53.140 52.037 0.027 0.000 0.620 43 A CB -0.835 18.177 19.000 0.020 0.000 0.822 43 A HN 0.205 nan 8.150 nan 0.000 0.443 44 L N -0.722 120.519 121.223 0.030 0.000 2.046 44 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 44 L C 2.822 179.716 176.870 0.040 0.000 1.077 44 L CA 1.849 56.713 54.840 0.041 0.000 0.747 44 L CB -0.911 41.169 42.059 0.035 0.000 0.896 44 L HN 0.378 nan 8.230 nan 0.000 0.432 45 T N -1.021 113.552 114.554 0.031 0.000 2.746 45 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 45 T C 2.079 176.798 174.700 0.032 0.000 1.039 45 T CA 1.704 63.821 62.100 0.029 0.000 1.142 45 T CB -0.202 68.683 68.868 0.029 0.000 0.866 45 T HN 0.520 nan 8.240 nan 0.000 0.444 46 S N 1.524 117.243 115.700 0.033 0.000 2.436 46 S HA 0.218 4.688 4.470 -0.000 0.000 0.228 46 S C 2.060 176.682 174.600 0.036 0.000 1.014 46 S CA 0.563 58.782 58.200 0.032 0.000 0.950 46 S CB -0.313 62.904 63.200 0.029 0.000 0.784 46 S HN 0.425 nan 8.310 nan 0.000 0.504 47 A N 0.898 123.744 122.820 0.043 0.000 2.265 47 A HA 0.700 5.020 4.320 -0.000 0.000 0.213 47 A C 2.058 179.676 177.584 0.057 0.000 1.255 47 A CA 0.706 52.773 52.037 0.051 0.000 0.862 47 A CB -1.102 17.935 19.000 0.061 0.000 0.852 47 A HN 0.767 nan 8.150 nan 0.000 0.484 48 A N 0.669 123.517 122.820 0.048 0.000 1.873 48 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 48 A C 1.766 179.378 177.584 0.046 0.000 1.193 48 A CA 1.987 54.052 52.037 0.047 0.000 0.629 48 A CB -0.426 18.595 19.000 0.035 0.000 0.826 48 A HN 0.473 nan 8.150 nan 0.000 0.447 49 D N -0.184 120.239 120.400 0.038 0.000 2.123 49 D HA 0.018 4.658 4.640 -0.000 0.000 0.200 49 D C 2.265 178.588 176.300 0.038 0.000 0.976 49 D CA 1.472 55.491 54.000 0.031 0.000 0.831 49 D CB -0.582 40.232 40.800 0.024 0.000 0.974 49 D HN 0.421 nan 8.370 nan 0.000 0.469 50 A N 0.881 123.731 122.820 0.050 0.000 1.908 50 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 50 A C 2.394 180.039 177.584 0.102 0.000 1.181 50 A CA 0.971 53.047 52.037 0.065 0.000 0.627 50 A CB -0.834 18.205 19.000 0.065 0.000 0.818 50 A HN 0.188 nan 8.150 nan 0.000 0.445 51 L N -0.664 120.630 121.223 0.117 0.000 2.017 51 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 51 L C 2.541 179.489 176.870 0.131 0.000 1.073 51 L CA 1.394 56.342 54.840 0.179 0.000 0.745 51 L CB -0.496 41.652 42.059 0.149 0.000 0.894 51 L HN 0.407 nan 8.230 nan 0.000 0.432 52 I N -1.044 119.563 120.570 0.062 0.000 2.090 52 I HA -0.299 3.871 4.170 -0.000 0.000 0.236 52 I C 2.687 178.769 176.117 -0.059 0.000 1.064 52 I CA 1.266 62.571 61.300 0.007 0.000 1.324 52 I CB -0.420 37.585 38.000 0.008 0.000 1.044 52 I HN 0.149 nan 8.210 nan 0.000 0.399 53 S N 0.892 116.567 115.700 -0.041 0.000 2.380 53 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 53 S C 2.097 176.608 174.600 -0.147 0.000 1.050 53 S CA 1.775 59.937 58.200 -0.064 0.000 1.100 53 S CB -1.133 62.053 63.200 -0.023 0.000 0.984 53 S HN 0.685 nan 8.310 nan 0.000 0.434 54 G N 1.423 110.142 108.800 -0.134 0.000 2.514 54 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 54 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 54 G C 1.606 175.919 174.900 -0.979 0.000 1.198 54 G CA 1.396 46.295 45.100 -0.335 0.000 0.780 54 G HN 0.640 nan 8.290 nan 0.000 0.565 55 A N 1.355 123.654 122.820 -0.868 0.000 1.849 55 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 55 A C 2.920 180.173 177.584 -0.551 0.000 1.202 55 A CA 3.185 54.794 52.037 -0.714 0.000 0.629 55 A CB -1.297 17.590 19.000 -0.189 0.000 0.834 55 A HN 1.226 nan 8.150 nan 0.000 0.447 56 A N -1.394 121.164 122.820 -0.436 0.000 1.894 56 A HA -0.386 3.934 4.320 -0.000 0.000 0.220 56 A C 2.145 179.217 177.584 -0.853 0.000 1.237 56 A CA 2.854 54.522 52.037 -0.615 0.000 0.660 56 A CB -0.854 17.923 19.000 -0.372 0.000 0.835 56 A HN 0.571 nan 8.150 nan 0.000 0.461 57 Q N -0.786 118.738 119.800 -0.460 0.000 2.061 57 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 57 Q C 2.228 178.051 176.000 -0.295 0.000 0.984 57 Q CA 2.342 58.001 55.803 -0.239 0.000 0.846 57 Q CB -0.754 27.894 28.738 -0.149 0.000 0.902 57 Q HN 0.652 nan 8.270 nan 0.000 0.421 58 A N -0.824 121.745 122.820 -0.418 0.000 1.940 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 58 A C 2.262 179.702 177.584 -0.239 0.000 1.176 58 A CA 1.780 53.636 52.037 -0.303 0.000 0.631 58 A CB -0.795 17.986 19.000 -0.365 0.000 0.814 58 A HN 0.265 nan 8.150 nan 0.000 0.446 59 V N -1.258 118.457 119.914 -0.332 0.000 2.270 59 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 59 V C 2.373 178.372 176.094 -0.159 0.000 1.043 59 V CA 1.869 64.039 62.300 -0.217 0.000 1.014 59 V CB -1.246 30.352 31.823 -0.376 0.000 0.645 59 V HN 0.641 nan 8.190 nan 0.000 0.447 60 Y N 1.354 121.544 120.300 -0.183 0.000 2.298 60 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 60 Y C 2.451 178.248 175.900 -0.173 0.000 1.164 60 Y CA 1.035 59.013 58.100 -0.204 0.000 1.229 60 Y CB -1.128 37.217 38.460 -0.191 0.000 0.977 60 Y HN 0.367 nan 8.280 nan 0.000 0.538 61 N N -1.178 117.499 118.700 -0.038 0.000 2.250 61 N HA -0.103 4.637 4.740 -0.000 0.000 0.181 61 N C 2.125 177.542 175.510 -0.154 0.000 1.017 61 N CA 1.183 54.186 53.050 -0.078 0.000 0.866 61 N CB -0.583 37.859 38.487 -0.075 0.000 0.985 61 N HN 0.206 nan 8.380 nan 0.000 0.429 62 S N -0.322 115.216 115.700 -0.270 0.000 2.368 62 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 62 S C 0.019 174.211 174.600 -0.680 0.000 1.029 62 S CA 0.841 58.699 58.200 -0.570 0.000 0.988 62 S CB -0.061 62.626 63.200 -0.855 0.000 0.838 62 S HN 0.209 nan 8.310 nan 0.000 0.462 63 F N 1.612 121.494 119.950 -0.113 0.000 2.449 63 F HA 0.430 4.957 4.527 -0.000 0.000 0.329 63 F C -1.832 173.732 175.800 -0.393 0.000 1.245 63 F CA -2.232 55.617 58.000 -0.250 0.000 1.193 63 F CB 1.272 40.012 39.000 -0.433 0.000 1.425 63 F HN 0.075 nan 8.300 nan 0.000 0.544 64 P HA -0.245 nan 4.420 nan 0.000 0.219 64 P C 1.573 178.806 177.300 -0.111 0.000 1.146 64 P CA 1.559 64.614 63.100 -0.074 0.000 0.808 64 P CB -0.245 31.445 31.700 -0.017 0.000 0.779 65 Y N 0.773 121.070 120.300 -0.005 0.000 2.298 65 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 65 Y C 2.136 177.913 175.900 -0.205 0.000 1.164 65 Y CA 1.594 59.637 58.100 -0.094 0.000 1.229 65 Y CB -2.600 35.819 38.460 -0.068 0.000 0.977 65 Y HN -0.010 nan 8.280 nan 0.000 0.538 66 T N -2.453 111.734 114.554 -0.612 0.000 2.929 66 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 66 T C 1.554 176.084 174.700 -0.283 0.000 1.085 66 T CA 1.436 63.254 62.100 -0.470 0.000 1.125 66 T CB -1.065 67.372 68.868 -0.719 0.000 0.874 66 T HN 0.648 nan 8.240 nan 0.000 0.494 67 T N -1.482 112.902 114.554 -0.283 0.000 3.100 67 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 67 T C 2.029 176.612 174.700 -0.194 0.000 1.118 67 T CA 0.349 62.271 62.100 -0.296 0.000 1.058 67 T CB -0.641 68.005 68.868 -0.369 0.000 0.953 67 T HN 0.774 nan 8.240 nan 0.000 0.515 68 C N -0.704 118.500 119.300 -0.159 0.000 3.480 68 C HA 0.553 5.013 4.460 -0.000 0.000 0.480 68 C C 0.936 175.859 174.990 -0.112 0.000 1.410 68 C CA -0.876 58.075 59.018 -0.113 0.000 2.172 68 C CB -0.879 26.811 27.740 -0.083 0.000 3.162 68 C HN 0.407 nan 8.230 nan 0.000 0.635 69 M N 3.068 122.551 119.600 -0.196 0.000 2.251 69 M HA 0.141 4.621 4.480 -0.000 0.000 0.343 69 M C 0.212 176.473 176.300 -0.064 0.000 1.245 69 M CA 1.013 56.166 55.300 -0.245 0.000 1.061 69 M CB 0.572 32.745 32.600 -0.712 0.000 1.723 69 M HN 0.446 nan 8.290 nan 0.000 0.449 70 Q N 2.057 121.868 119.800 0.018 0.000 2.417 70 Q HA 0.559 4.899 4.340 -0.000 0.000 0.241 70 Q C 0.298 176.416 176.000 0.197 0.000 1.008 70 Q CA 0.566 56.418 55.803 0.082 0.000 0.901 70 Q CB 1.120 29.892 28.738 0.057 0.000 1.259 70 Q HN 0.966 nan 8.270 nan 0.000 0.489 71 G N 1.447 110.347 108.800 0.167 0.000 2.662 71 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 71 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 71 G C -2.320 172.693 174.900 0.188 0.000 1.271 71 G CA -0.494 44.714 45.100 0.181 0.000 0.816 71 G HN 0.444 nan 8.290 nan 0.000 0.608 72 P HA 0.036 nan 4.420 nan 0.000 0.227 72 P C 1.469 178.830 177.300 0.101 0.000 1.161 72 P CA 1.191 64.358 63.100 0.110 0.000 0.788 72 P CB -0.015 31.751 31.700 0.111 0.000 0.822 73 N N -1.309 117.415 118.700 0.040 0.000 2.515 73 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 73 N C 0.123 175.613 175.510 -0.033 0.000 1.109 73 N CA 0.584 53.627 53.050 -0.013 0.000 0.903 73 N CB -0.669 37.739 38.487 -0.132 0.000 0.969 73 N HN 0.160 nan 8.380 nan 0.000 0.450 74 Y N -0.044 120.343 120.300 0.144 0.000 2.654 74 Y HA 0.653 5.203 4.550 -0.000 0.000 0.327 74 Y C 0.420 176.293 175.900 -0.045 0.000 1.122 74 Y CA -1.536 56.578 58.100 0.024 0.000 1.227 74 Y CB 1.178 39.668 38.460 0.050 0.000 1.370 74 Y HN 0.031 nan 8.280 nan 0.000 0.528 75 A N -0.101 122.751 122.820 0.054 0.000 3.113 75 A HA 0.628 4.948 4.320 -0.000 0.000 0.307 75 A C 0.829 178.333 177.584 -0.134 0.000 1.025 75 A CA 0.243 52.246 52.037 -0.057 0.000 1.012 75 A CB -0.854 18.090 19.000 -0.093 0.000 1.085 75 A HN 0.769 nan 8.150 nan 0.000 0.519 76 A N 0.255 123.038 122.820 -0.062 0.000 1.970 76 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 76 A C 1.044 178.576 177.584 -0.086 0.000 1.170 76 A CA 1.279 53.262 52.037 -0.091 0.000 0.645 76 A CB -0.194 18.779 19.000 -0.045 0.000 0.816 76 A HN 0.636 nan 8.150 nan 0.000 0.447 77 D N -2.178 118.192 120.400 -0.050 0.000 2.478 77 D HA 0.319 4.959 4.640 -0.000 0.000 0.263 77 D C 0.789 177.057 176.300 -0.053 0.000 1.153 77 D CA -0.465 53.509 54.000 -0.043 0.000 1.038 77 D CB 0.231 41.023 40.800 -0.014 0.000 1.120 77 D HN -0.029 nan 8.370 nan 0.000 0.564 78 Q N -0.261 119.515 119.800 -0.040 0.000 2.046 78 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 78 Q C 2.087 178.073 176.000 -0.023 0.000 0.975 78 Q CA 1.713 57.494 55.803 -0.037 0.000 0.836 78 Q CB -0.247 28.474 28.738 -0.028 0.000 0.896 78 Q HN 0.550 nan 8.270 nan 0.000 0.428 79 R N -0.721 119.772 120.500 -0.011 0.000 2.134 79 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 79 R C 2.006 178.307 176.300 0.001 0.000 1.143 79 R CA 1.883 57.982 56.100 -0.001 0.000 0.957 79 R CB -0.883 29.423 30.300 0.009 0.000 0.867 79 R HN 0.456 nan 8.270 nan 0.000 0.441 80 G N 0.431 109.232 108.800 0.003 0.000 2.404 80 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 80 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 80 G C 1.426 176.331 174.900 0.007 0.000 1.174 80 G CA 0.702 45.809 45.100 0.011 0.000 0.780 80 G HN 0.258 nan 8.290 nan 0.000 0.537 81 K N 0.325 120.715 120.400 -0.017 0.000 2.152 81 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 81 K C 2.081 178.698 176.600 0.029 0.000 1.048 81 K CA 1.472 57.765 56.287 0.011 0.000 0.933 81 K CB -0.069 32.395 32.500 -0.060 0.000 0.721 81 K HN 0.174 nan 8.250 nan 0.000 0.447 82 D N 0.046 120.446 120.400 0.000 0.000 2.084 82 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 82 D C 1.642 177.927 176.300 -0.024 0.000 0.985 82 D CA 0.999 54.992 54.000 -0.011 0.000 0.826 82 D CB 0.017 40.809 40.800 -0.014 0.000 0.978 82 D HN 0.048 nan 8.370 nan 0.000 0.456 83 K N 0.329 120.719 120.400 -0.016 0.000 2.089 83 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 83 K C 2.338 178.925 176.600 -0.022 0.000 1.048 83 K CA 0.820 57.092 56.287 -0.025 0.000 0.926 83 K CB -0.910 31.590 32.500 0.001 0.000 0.714 83 K HN 0.243 nan 8.250 nan 0.000 0.448 84 C N 0.770 120.073 119.300 0.005 0.000 2.453 84 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 84 C C 2.951 177.920 174.990 -0.035 0.000 1.262 84 C CA 0.985 60.002 59.018 -0.002 0.000 1.718 84 C CB -0.964 26.775 27.740 -0.002 0.000 2.031 84 C HN 0.553 nan 8.230 nan 0.000 0.480 85 A N 0.522 123.319 122.820 -0.038 0.000 1.873 85 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 85 A C 2.338 179.862 177.584 -0.101 0.000 1.193 85 A CA 2.025 54.028 52.037 -0.058 0.000 0.629 85 A CB -0.951 18.026 19.000 -0.038 0.000 0.826 85 A HN 0.718 nan 8.150 nan 0.000 0.447 86 R N -0.413 119.993 120.500 -0.156 0.000 2.159 86 R HA -0.277 4.063 4.340 -0.000 0.000 0.249 86 R C 1.680 177.637 176.300 -0.572 0.000 1.136 86 R CA 2.492 58.377 56.100 -0.360 0.000 0.951 86 R CB -0.597 29.492 30.300 -0.351 0.000 0.876 86 R HN 0.567 nan 8.270 nan 0.000 0.440 87 D N 0.091 120.324 120.400 -0.278 0.000 2.084 87 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 87 D C 1.968 178.406 176.300 0.231 0.000 0.990 87 D CA 1.447 55.434 54.000 -0.023 0.000 0.826 87 D CB -0.327 40.682 40.800 0.348 0.000 0.971 87 D HN 0.335 nan 8.370 nan 0.000 0.453 88 I N 0.998 121.687 120.570 0.199 0.000 2.194 88 I HA -0.212 3.958 4.170 -0.000 0.000 0.246 88 I C 2.508 178.743 176.117 0.196 0.000 1.093 88 I CA 1.461 62.895 61.300 0.222 0.000 1.355 88 I CB -1.043 36.990 38.000 0.055 0.000 1.046 88 I HN 0.031 nan 8.210 nan 0.000 0.413 89 G N 0.743 109.582 108.800 0.066 0.000 2.491 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 89 G C 1.473 176.480 174.900 0.177 0.000 1.180 89 G CA 0.749 45.885 45.100 0.059 0.000 0.774 89 G HN 0.193 nan 8.290 nan 0.000 0.562 90 Y N 0.328 120.656 120.300 0.048 0.000 2.040 90 Y HA -0.197 4.353 4.550 -0.000 0.000 0.275 90 Y C 2.715 178.590 175.900 -0.042 0.000 1.171 90 Y CA 0.811 58.895 58.100 -0.028 0.000 1.123 90 Y CB -1.521 36.903 38.460 -0.061 0.000 0.963 90 Y HN 0.298 nan 8.280 nan 0.000 0.493 91 Y N -0.911 119.510 120.300 0.201 0.000 2.081 91 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 91 Y C 2.569 178.521 175.900 0.087 0.000 1.163 91 Y CA 1.578 59.758 58.100 0.134 0.000 1.135 91 Y CB -1.056 37.494 38.460 0.149 0.000 0.970 91 Y HN 0.086 nan 8.280 nan 0.000 0.498 92 L N 0.296 121.662 121.223 0.237 0.000 2.012 92 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 92 L C 2.548 179.419 176.870 0.002 0.000 1.073 92 L CA 1.790 56.705 54.840 0.125 0.000 0.748 92 L CB -0.714 41.406 42.059 0.101 0.000 0.891 92 L HN 0.109 nan 8.230 nan 0.000 0.431 93 R N -1.389 119.072 120.500 -0.065 0.000 2.080 93 R HA -0.211 4.129 4.340 -0.000 0.000 0.236 93 R C 2.206 178.184 176.300 -0.537 0.000 1.137 93 R CA 2.050 57.957 56.100 -0.322 0.000 0.943 93 R CB -0.192 29.922 30.300 -0.311 0.000 0.846 93 R HN 0.260 nan 8.270 nan 0.000 0.431 94 M N 0.026 119.460 119.600 -0.277 0.000 2.106 94 M HA -0.164 4.316 4.480 -0.000 0.000 0.259 94 M C 2.282 178.542 176.300 -0.066 0.000 1.068 94 M CA 1.379 56.615 55.300 -0.107 0.000 1.100 94 M CB -0.858 31.743 32.600 0.001 0.000 1.351 94 M HN 0.108 nan 8.290 nan 0.000 0.404 95 V N 0.459 120.361 119.914 -0.021 0.000 2.343 95 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 95 V C 2.724 178.805 176.094 -0.021 0.000 1.051 95 V CA 2.223 64.538 62.300 0.025 0.000 1.036 95 V CB -1.570 30.336 31.823 0.140 0.000 0.654 95 V HN 0.647 nan 8.190 nan 0.000 0.451 96 T N -1.374 113.147 114.554 -0.056 0.000 2.652 96 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 96 T C 1.893 176.627 174.700 0.056 0.000 1.039 96 T CA 1.979 64.068 62.100 -0.019 0.000 1.153 96 T CB -0.675 68.162 68.868 -0.053 0.000 0.863 96 T HN 0.359 nan 8.240 nan 0.000 0.428 97 Y N 1.403 121.685 120.300 -0.030 0.000 2.139 97 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 97 Y C 3.315 179.131 175.900 -0.139 0.000 1.179 97 Y CA -0.009 58.063 58.100 -0.047 0.000 1.161 97 Y CB -1.654 36.804 38.460 -0.003 0.000 0.970 97 Y HN 0.386 nan 8.280 nan 0.000 0.511 98 C N -0.308 118.925 119.300 -0.111 0.000 2.413 98 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 98 C C 2.916 177.679 174.990 -0.379 0.000 1.236 98 C CA 0.863 59.569 59.018 -0.520 0.000 1.735 98 C CB -1.528 25.417 27.740 -1.324 0.000 2.031 98 C HN 0.491 nan 8.230 nan 0.000 0.474 99 L N 0.355 121.498 121.223 -0.134 0.000 2.083 99 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 99 L C 2.457 179.365 176.870 0.062 0.000 1.083 99 L CA 1.465 56.369 54.840 0.107 0.000 0.752 99 L CB -0.519 41.618 42.059 0.131 0.000 0.899 99 L HN 0.369 nan 8.230 nan 0.000 0.433 100 I N -0.304 120.293 120.570 0.045 0.000 2.353 100 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 100 I C 2.600 178.724 176.117 0.013 0.000 1.119 100 I CA 1.212 62.540 61.300 0.047 0.000 1.417 100 I CB -0.532 37.513 38.000 0.075 0.000 1.078 100 I HN 0.203 nan 8.210 nan 0.000 0.421 101 A N 0.243 123.050 122.820 -0.022 0.000 2.123 101 A HA 0.234 4.554 4.320 -0.000 0.000 0.214 101 A C 1.931 179.483 177.584 -0.053 0.000 1.152 101 A CA 0.968 52.973 52.037 -0.052 0.000 0.728 101 A CB -0.479 18.469 19.000 -0.087 0.000 0.814 101 A HN 0.553 nan 8.150 nan 0.000 0.464 102 G N -2.466 106.322 108.800 -0.020 0.000 2.143 102 G HA2 0.173 4.133 3.960 -0.000 0.000 0.248 102 G HA3 0.173 4.133 3.960 -0.000 0.000 0.248 102 G C 0.617 175.543 174.900 0.043 0.000 0.991 102 G CA 0.468 45.583 45.100 0.024 0.000 0.689 102 G HN 1.816 nan 8.290 nan 0.000 0.522 103 G N -2.447 106.338 108.800 -0.024 0.000 2.608 103 G HA2 0.690 4.650 3.960 -0.000 0.000 0.291 103 G HA3 0.690 4.650 3.960 -0.000 0.000 0.291 103 G C 0.673 175.460 174.900 -0.187 0.000 1.425 103 G CA 0.831 45.916 45.100 -0.025 0.000 0.787 103 G HN 1.188 nan 8.290 nan 0.000 0.484 104 T N -1.957 112.500 114.554 -0.161 0.000 3.072 104 T HA 0.120 4.470 4.350 -0.000 0.000 0.266 104 T C 2.397 176.985 174.700 -0.187 0.000 1.127 104 T CA 1.692 63.627 62.100 -0.275 0.000 1.107 104 T CB -0.286 68.270 68.868 -0.521 0.000 0.910 104 T HN 1.207 nan 8.240 nan 0.000 0.513 105 G N 3.123 111.822 108.800 -0.167 0.000 2.732 105 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.222 105 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.222 105 G C -0.535 174.227 174.900 -0.230 0.000 1.203 105 G CA 1.220 46.219 45.100 -0.169 0.000 0.780 105 G HN 0.500 nan 8.290 nan 0.000 0.621 106 P HA 0.003 nan 4.420 nan 0.000 0.220 106 P C 1.912 179.112 177.300 -0.167 0.000 1.148 106 P CA 0.970 63.890 63.100 -0.299 0.000 0.803 106 P CB -0.051 31.622 31.700 -0.045 0.000 0.782 107 M N -0.954 118.611 119.600 -0.058 0.000 2.288 107 M HA -0.088 4.392 4.480 -0.000 0.000 0.266 107 M C 1.077 177.382 176.300 0.008 0.000 1.072 107 M CA 1.575 56.890 55.300 0.026 0.000 1.132 107 M CB -0.190 32.459 32.600 0.082 0.000 1.386 107 M HN -0.182 nan 8.290 nan 0.000 0.432 108 D N 0.332 120.723 120.400 -0.015 0.000 2.097 108 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 108 D C 1.713 177.962 176.300 -0.085 0.000 0.984 108 D CA 1.393 55.395 54.000 0.004 0.000 0.826 108 D CB -0.201 40.608 40.800 0.014 0.000 0.973 108 D HN 0.517 nan 8.370 nan 0.000 0.460 109 E N -0.863 119.197 120.200 -0.233 0.000 2.076 109 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 109 E C 1.695 178.199 176.600 -0.161 0.000 0.979 109 E CA 0.550 56.778 56.400 -0.288 0.000 0.807 109 E CB 0.132 29.538 29.700 -0.490 0.000 0.761 109 E HN 0.236 nan 8.360 nan 0.000 0.454 110 Y N -0.310 119.959 120.300 -0.052 0.000 2.365 110 Y HA 0.075 4.625 4.550 -0.000 0.000 0.293 110 Y C 1.873 177.704 175.900 -0.115 0.000 1.119 110 Y CA 0.484 58.536 58.100 -0.080 0.000 1.203 110 Y CB -0.056 38.364 38.460 -0.067 0.000 1.026 110 Y HN 0.111 nan 8.280 nan 0.000 0.549 111 L N -2.061 119.182 121.223 0.034 0.000 2.666 111 L HA 0.178 4.518 4.340 -0.000 0.000 0.184 111 L C 1.726 178.550 176.870 -0.076 0.000 1.092 111 L CA 0.439 55.228 54.840 -0.084 0.000 0.857 111 L CB -0.336 41.594 42.059 -0.214 0.000 1.281 111 L HN -0.107 nan 8.230 nan 0.000 0.489 112 I N 1.769 122.314 120.570 -0.040 0.000 2.226 112 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 112 I C 1.380 177.483 176.117 -0.023 0.000 1.100 112 I CA 0.983 62.269 61.300 -0.025 0.000 1.374 112 I CB -0.363 37.639 38.000 0.003 0.000 1.057 112 I HN 0.280 nan 8.210 nan 0.000 0.413 113 A N 0.719 123.529 122.820 -0.017 0.000 2.473 113 A HA 0.431 4.751 4.320 -0.000 0.000 0.282 113 A C 1.302 178.879 177.584 -0.011 0.000 1.163 113 A CA 0.557 52.586 52.037 -0.014 0.000 0.827 113 A CB -0.920 18.071 19.000 -0.015 0.000 1.098 113 A HN 0.746 nan 8.150 nan 0.000 0.515 114 G N 2.217 111.011 108.800 -0.010 0.000 2.194 114 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 114 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 114 G C 0.921 175.819 174.900 -0.003 0.000 0.987 114 G CA 0.479 45.577 45.100 -0.003 0.000 0.635 114 G HN 0.968 nan 8.290 nan 0.000 0.520 115 I N 2.010 122.570 120.570 -0.018 0.000 2.194 115 I HA -0.088 4.082 4.170 -0.000 0.000 0.246 115 I C 2.265 178.373 176.117 -0.015 0.000 1.093 115 I CA 2.587 63.871 61.300 -0.027 0.000 1.355 115 I CB -0.286 37.688 38.000 -0.043 0.000 1.046 115 I HN 0.281 nan 8.210 nan 0.000 0.413 116 D N 0.354 120.745 120.400 -0.015 0.000 2.126 116 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 116 D C 2.167 178.467 176.300 -0.001 0.000 1.001 116 D CA 1.807 55.799 54.000 -0.013 0.000 0.841 116 D CB -0.267 40.524 40.800 -0.015 0.000 0.949 116 D HN 0.489 nan 8.370 nan 0.000 0.446 117 E N -0.126 120.080 120.200 0.010 0.000 2.072 117 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 117 E C 2.331 178.969 176.600 0.064 0.000 0.985 117 E CA 0.402 56.816 56.400 0.023 0.000 0.801 117 E CB 0.022 29.736 29.700 0.023 0.000 0.750 117 E HN 0.028 nan 8.360 nan 0.000 0.452 118 V N 2.021 121.989 119.914 0.089 0.000 2.252 118 V HA -0.335 3.785 4.120 -0.000 0.000 0.249 118 V C 1.824 178.040 176.094 0.203 0.000 1.056 118 V CA 2.032 64.438 62.300 0.178 0.000 1.022 118 V CB -0.604 31.276 31.823 0.093 0.000 0.641 118 V HN 0.313 nan 8.190 nan 0.000 0.445 119 N N -0.257 118.495 118.700 0.087 0.000 2.120 119 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 119 N C 1.971 177.498 175.510 0.029 0.000 1.024 119 N CA 1.320 54.403 53.050 0.054 0.000 0.852 119 N CB -0.450 38.029 38.487 -0.015 0.000 1.003 119 N HN 0.409 nan 8.380 nan 0.000 0.424 120 R N 0.354 120.860 120.500 0.010 0.000 2.070 120 R HA -0.032 4.308 4.340 -0.000 0.000 0.233 120 R C 1.827 178.110 176.300 -0.029 0.000 1.137 120 R CA 1.510 57.598 56.100 -0.020 0.000 0.945 120 R CB -0.395 29.890 30.300 -0.024 0.000 0.845 120 R HN 0.196 nan 8.270 nan 0.000 0.430 121 T N 0.188 114.729 114.554 -0.022 0.000 2.708 121 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 121 T C 1.189 175.722 174.700 -0.277 0.000 1.037 121 T CA 1.387 63.396 62.100 -0.153 0.000 1.146 121 T CB -0.181 68.575 68.868 -0.188 0.000 0.865 121 T HN 0.162 nan 8.240 nan 0.000 0.435 122 F N 0.885 120.827 119.950 -0.013 0.000 2.765 122 F HA 0.281 4.808 4.527 -0.000 0.000 0.302 122 F C 0.841 176.622 175.800 -0.031 0.000 1.111 122 F CA -0.235 57.761 58.000 -0.006 0.000 1.359 122 F CB -0.329 38.684 39.000 0.022 0.000 1.097 122 F HN 0.088 nan 8.300 nan 0.000 0.577 123 E N 1.258 121.485 120.200 0.045 0.000 2.230 123 E HA -0.211 4.139 4.350 -0.000 0.000 0.206 123 E C -0.784 175.759 176.600 -0.094 0.000 1.309 123 E CA -0.029 56.344 56.400 -0.045 0.000 0.697 123 E CB -1.397 28.264 29.700 -0.065 0.000 1.146 123 E HN 0.356 nan 8.360 nan 0.000 0.363 124 L N 0.209 121.383 121.223 -0.081 0.000 2.334 124 L HA 0.427 4.767 4.340 -0.000 0.000 0.275 124 L C 0.682 177.202 176.870 -0.583 0.000 1.036 124 L CA -0.680 54.032 54.840 -0.214 0.000 0.807 124 L CB 1.803 43.956 42.059 0.157 0.000 1.231 124 L HN 0.017 nan 8.230 nan 0.000 0.438 125 S N 2.131 116.932 115.700 -1.498 0.000 2.452 125 S HA 0.296 4.766 4.470 -0.000 0.000 0.284 125 S C -1.640 172.647 174.600 -0.521 0.000 1.171 125 S CA -1.472 56.003 58.200 -1.208 0.000 1.064 125 S CB 1.214 63.331 63.200 -1.805 0.000 0.967 125 S HN 0.352 nan 8.310 nan 0.000 0.484 126 P HA -0.096 nan 4.420 nan 0.000 0.216 126 P C 1.410 178.700 177.300 -0.017 0.000 1.153 126 P CA 1.139 64.221 63.100 -0.031 0.000 0.858 126 P CB 0.069 31.735 31.700 -0.056 0.000 0.789 127 S N -1.857 113.754 115.700 -0.149 0.000 2.400 127 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 127 S C 1.560 176.190 174.600 0.050 0.000 1.025 127 S CA 1.023 59.200 58.200 -0.038 0.000 0.993 127 S CB -0.932 62.227 63.200 -0.067 0.000 0.808 127 S HN 0.213 nan 8.310 nan 0.000 0.478 128 W N 0.905 122.033 121.300 -0.288 0.000 2.354 128 W HA -0.031 4.629 4.660 -0.000 0.000 0.315 128 W C 2.044 178.436 176.519 -0.213 0.000 1.206 128 W CA 0.246 57.378 57.345 -0.355 0.000 1.290 128 W CB -1.698 27.453 29.460 -0.516 0.000 1.152 128 W HN 0.399 nan 8.180 nan 0.000 0.489 129 Y N -0.081 120.284 120.300 0.109 0.000 2.293 129 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 129 Y C 2.494 178.331 175.900 -0.105 0.000 1.137 129 Y CA 1.243 59.297 58.100 -0.077 0.000 1.202 129 Y CB -1.122 37.221 38.460 -0.195 0.000 0.990 129 Y HN -0.155 nan 8.280 nan 0.000 0.537 130 I N -0.190 120.454 120.570 0.123 0.000 2.163 130 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 130 I C 2.500 178.680 176.117 0.106 0.000 1.085 130 I CA 1.672 63.026 61.300 0.090 0.000 1.347 130 I CB -0.224 37.840 38.000 0.106 0.000 1.044 130 I HN 0.156 nan 8.210 nan 0.000 0.408 131 E N 1.273 121.577 120.200 0.173 0.000 2.058 131 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 131 E C 2.108 178.760 176.600 0.087 0.000 0.997 131 E CA 1.848 58.340 56.400 0.154 0.000 0.801 131 E CB -0.271 29.570 29.700 0.235 0.000 0.746 131 E HN 0.425 nan 8.360 nan 0.000 0.450 132 A N 0.490 123.327 122.820 0.029 0.000 1.892 132 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 132 A C 2.355 179.979 177.584 0.066 0.000 1.188 132 A CA 1.973 54.002 52.037 -0.014 0.000 0.631 132 A CB -0.991 17.962 19.000 -0.077 0.000 0.822 132 A HN 0.354 nan 8.150 nan 0.000 0.447 133 L N -1.019 120.224 121.223 0.034 0.000 2.046 133 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 133 L C 2.567 179.495 176.870 0.096 0.000 1.077 133 L CA 1.765 56.643 54.840 0.064 0.000 0.747 133 L CB -0.512 41.564 42.059 0.028 0.000 0.896 133 L HN 0.328 nan 8.230 nan 0.000 0.432 134 K N -0.702 119.752 120.400 0.089 0.000 2.103 134 K HA -0.251 4.069 4.320 -0.000 0.000 0.207 134 K C 2.151 178.788 176.600 0.062 0.000 1.048 134 K CA 1.870 58.200 56.287 0.072 0.000 0.930 134 K CB -0.274 32.268 32.500 0.070 0.000 0.716 134 K HN 0.233 nan 8.250 nan 0.000 0.444 135 Y N 1.363 121.650 120.300 -0.022 0.000 2.130 135 Y HA -0.162 4.388 4.550 0.000 0.000 0.287 135 Y C 1.906 177.781 175.900 -0.043 0.000 1.124 135 Y CA 1.316 59.392 58.100 -0.040 0.000 1.118 135 Y CB -0.283 38.149 38.460 -0.046 0.000 0.994 135 Y HN -0.101 nan 8.280 nan 0.000 0.497 136 I N 0.684 121.358 120.570 0.174 0.000 2.181 136 I HA -0.438 3.732 4.170 -0.000 0.000 0.247 136 I C 2.477 178.564 176.117 -0.049 0.000 1.081 136 I CA 1.920 63.277 61.300 0.095 0.000 1.340 136 I CB -0.496 37.617 38.000 0.189 0.000 1.036 136 I HN 0.252 nan 8.210 nan 0.000 0.417 137 K N 0.568 120.949 120.400 -0.031 0.000 2.020 137 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 137 K C 1.817 178.134 176.600 -0.471 0.000 1.050 137 K CA 1.795 58.005 56.287 -0.127 0.000 0.929 137 K CB -0.251 32.239 32.500 -0.017 0.000 0.714 137 K HN 0.377 nan 8.250 nan 0.000 0.443 138 A N 0.341 122.939 122.820 -0.370 0.000 2.302 138 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 138 A C 0.762 178.068 177.584 -0.463 0.000 1.243 138 A CA 0.359 52.172 52.037 -0.374 0.000 0.856 138 A CB -0.001 18.841 19.000 -0.264 0.000 0.893 138 A HN 0.294 nan 8.150 nan 0.000 0.491 139 N N -1.387 116.977 118.700 -0.560 0.000 2.036 139 N HA -0.022 4.718 4.740 -0.000 0.000 0.228 139 N C 0.785 176.154 175.510 -0.236 0.000 1.368 139 N CA 0.610 53.397 53.050 -0.439 0.000 0.846 139 N CB 0.165 38.245 38.487 -0.678 0.000 1.145 139 N HN 0.758 nan 8.380 nan 0.000 0.502 140 H N 0.258 119.277 119.070 -0.085 0.000 2.495 140 H HA 0.210 4.766 4.556 -0.000 0.000 0.287 140 H C 1.268 176.582 175.328 -0.024 0.000 1.033 140 H CA 0.953 56.984 56.048 -0.029 0.000 1.307 140 H CB -0.691 29.070 29.762 -0.001 0.000 1.401 140 H HN 0.069 nan 8.280 nan 0.000 0.555 141 G N 0.893 109.768 108.800 0.124 0.000 2.393 141 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 141 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 141 G C -0.278 174.747 174.900 0.208 0.000 0.990 141 G CA 0.603 45.776 45.100 0.122 0.000 1.118 141 G HN 0.475 nan 8.290 nan 0.000 0.513 142 L N -0.413 121.026 121.223 0.361 0.000 2.352 142 L HA 0.832 5.172 4.340 -0.000 0.000 0.269 142 L C 0.722 177.642 176.870 0.084 0.000 1.034 142 L CA -0.559 54.345 54.840 0.107 0.000 0.806 142 L CB 1.821 43.805 42.059 -0.124 0.000 1.244 142 L HN 0.409 nan 8.230 nan 0.000 0.447 143 A N 0.599 123.440 122.820 0.035 0.000 2.384 143 A HA 0.808 5.128 4.320 -0.000 0.000 0.312 143 A C 0.310 177.902 177.584 0.014 0.000 1.113 143 A CA 0.102 52.158 52.037 0.030 0.000 0.779 143 A CB 1.172 20.187 19.000 0.024 0.000 1.307 143 A HN 0.938 nan 8.150 nan 0.000 0.436 144 G N 1.124 109.933 108.800 0.014 0.000 2.602 144 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.306 144 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.306 144 G C 0.562 175.461 174.900 -0.003 0.000 1.301 144 G CA 1.043 46.146 45.100 0.005 0.000 0.974 144 G HN 0.767 nan 8.290 nan 0.000 0.547 145 D N 0.475 120.871 120.400 -0.006 0.000 2.133 145 D HA -0.022 4.618 4.640 -0.000 0.000 0.195 145 D C 2.841 179.127 176.300 -0.024 0.000 0.997 145 D CA 2.601 56.594 54.000 -0.013 0.000 0.840 145 D CB -0.894 39.903 40.800 -0.006 0.000 0.947 145 D HN 0.850 nan 8.370 nan 0.000 0.452 146 A N 0.904 123.711 122.820 -0.022 0.000 1.892 146 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 146 A C 2.316 179.849 177.584 -0.084 0.000 1.188 146 A CA 2.797 54.810 52.037 -0.039 0.000 0.631 146 A CB -0.870 18.109 19.000 -0.035 0.000 0.822 146 A HN 0.275 nan 8.150 nan 0.000 0.447 147 A N -0.343 122.435 122.820 -0.070 0.000 1.841 147 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 147 A C 2.581 180.137 177.584 -0.047 0.000 1.195 147 A CA 2.267 54.261 52.037 -0.073 0.000 0.611 147 A CB -1.288 17.733 19.000 0.036 0.000 0.835 147 A HN 1.218 nan 8.150 nan 0.000 0.443 148 A N -0.486 122.315 122.820 -0.031 0.000 1.903 148 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 148 A C 2.076 179.606 177.584 -0.090 0.000 1.191 148 A CA 2.125 54.138 52.037 -0.040 0.000 0.638 148 A CB -0.627 18.354 19.000 -0.033 0.000 0.823 148 A HN 0.689 nan 8.150 nan 0.000 0.451 149 E N -0.618 119.515 120.200 -0.112 0.000 2.046 149 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 149 E C 2.287 178.731 176.600 -0.260 0.000 0.982 149 E CA 0.808 57.085 56.400 -0.204 0.000 0.800 149 E CB -0.231 29.401 29.700 -0.114 0.000 0.756 149 E HN 0.543 nan 8.360 nan 0.000 0.449 150 A N 1.627 124.384 122.820 -0.106 0.000 1.865 150 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 150 A C 1.923 179.507 177.584 0.000 0.000 1.191 150 A CA 1.847 53.874 52.037 -0.016 0.000 0.623 150 A CB -0.799 18.114 19.000 -0.145 0.000 0.826 150 A HN 0.259 nan 8.150 nan 0.000 0.444 151 N N 0.363 119.061 118.700 -0.004 0.000 2.205 151 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 151 N C 2.052 177.564 175.510 0.004 0.000 1.015 151 N CA 1.697 54.785 53.050 0.064 0.000 0.862 151 N CB -0.501 38.032 38.487 0.076 0.000 0.986 151 N HN 0.680 nan 8.380 nan 0.000 0.429 152 S N -0.000 115.618 115.700 -0.136 0.000 2.356 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 152 S C 1.879 176.403 174.600 -0.126 0.000 1.032 152 S CA 0.811 58.891 58.200 -0.199 0.000 1.005 152 S CB -0.596 62.383 63.200 -0.368 0.000 0.867 152 S HN 0.291 nan 8.310 nan 0.000 0.449 153 Y N 1.486 121.832 120.300 0.077 0.000 2.200 153 Y HA 0.110 4.660 4.550 -0.000 0.000 0.290 153 Y C 2.445 178.468 175.900 0.206 0.000 1.137 153 Y CA 0.189 58.363 58.100 0.123 0.000 1.163 153 Y CB -1.064 37.442 38.460 0.077 0.000 0.988 153 Y HN 0.201 nan 8.280 nan 0.000 0.518 154 L N 0.363 121.763 121.223 0.295 0.000 1.990 154 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 154 L C 1.996 178.987 176.870 0.203 0.000 1.072 154 L CA 1.801 56.783 54.840 0.238 0.000 0.755 154 L CB -1.282 40.893 42.059 0.193 0.000 0.889 154 L HN 0.217 nan 8.230 nan 0.000 0.432 155 D N -2.125 118.376 120.400 0.168 0.000 2.178 155 D HA -0.235 4.405 4.640 -0.000 0.000 0.201 155 D C 2.117 178.523 176.300 0.177 0.000 0.980 155 D CA 0.896 54.978 54.000 0.137 0.000 0.842 155 D CB -0.026 40.833 40.800 0.097 0.000 0.948 155 D HN 0.371 nan 8.370 nan 0.000 0.472 156 Y N 1.608 121.967 120.300 0.099 0.000 2.181 156 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 156 Y C 2.247 178.222 175.900 0.126 0.000 1.146 156 Y CA 1.625 59.792 58.100 0.110 0.000 1.164 156 Y CB -0.317 38.236 38.460 0.154 0.000 0.982 156 Y HN -0.058 nan 8.280 nan 0.000 0.515 157 A N 0.338 123.296 122.820 0.230 0.000 1.902 157 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 157 A C 2.292 179.917 177.584 0.070 0.000 1.181 157 A CA 1.929 54.066 52.037 0.167 0.000 0.623 157 A CB -1.140 18.065 19.000 0.342 0.000 0.818 157 A HN 0.560 nan 8.150 nan 0.000 0.443 158 I N 0.129 120.744 120.570 0.076 0.000 2.163 158 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 158 I C 2.363 178.483 176.117 0.005 0.000 1.085 158 I CA 1.452 62.777 61.300 0.042 0.000 1.347 158 I CB -0.503 37.532 38.000 0.058 0.000 1.044 158 I HN 0.402 nan 8.210 nan 0.000 0.408 159 N N 0.931 119.620 118.700 -0.018 0.000 2.104 159 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 159 N C 1.926 177.373 175.510 -0.104 0.000 1.024 159 N CA 1.615 54.633 53.050 -0.052 0.000 0.853 159 N CB -0.192 38.267 38.487 -0.047 0.000 1.008 159 N HN 0.356 nan 8.380 nan 0.000 0.424 160 A N 1.069 123.774 122.820 -0.192 0.000 2.076 160 A HA -0.082 4.238 4.320 -0.000 0.000 0.220 160 A C 1.878 179.416 177.584 -0.076 0.000 1.160 160 A CA 1.000 52.929 52.037 -0.180 0.000 0.653 160 A CB -0.431 18.427 19.000 -0.238 0.000 0.801 160 A HN 0.245 nan 8.150 nan 0.000 0.455 161 L N 0.043 121.243 121.223 -0.039 0.000 2.685 161 L HA 0.178 4.518 4.340 -0.000 0.000 0.233 161 L C 0.058 176.921 176.870 -0.013 0.000 1.173 161 L CA -0.132 54.699 54.840 -0.014 0.000 0.961 161 L CB -0.191 41.875 42.059 0.012 0.000 1.217 161 L HN 0.352 nan 8.230 nan 0.000 0.478 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 162 S CB 0.000 63.202 63.200 0.003 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517