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 2k5x_1_B DATA FIRST_RESID 1 DATA SEQUENCE MESKRNKPGK ATGKGKPVGD KWLDDAGKDS GAPIPDRIAD KLRDKEFKSF DATA SEQUENCE DDFRKAVWEE VSKDPELSKN LNPSNKSSVS KGYSPFTPKN QQVGGRKVYE DATA SEQUENCE LHHDKPISQG GEVYDMDNIR VTTPKRHIDI HRGK 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 E N 2.238 122.444 120.200 0.010 0.000 2.415 2 E HA 0.035 nan 4.350 nan 0.000 0.263 2 E C -0.847 175.759 176.600 0.011 0.000 0.995 2 E CA 0.035 56.443 56.400 0.012 0.000 0.915 2 E CB 0.126 29.839 29.700 0.023 0.000 0.951 2 E HN 0.093 8.461 8.360 0.013 0.000 0.449 3 S N 2.118 117.820 115.700 0.002 0.000 2.560 3 S HA -0.041 nan 4.470 nan 0.000 0.284 3 S C 1.481 176.086 174.600 0.007 0.000 1.327 3 S CA -0.696 57.501 58.200 -0.006 0.000 1.055 3 S CB 1.237 64.421 63.200 -0.027 0.000 0.868 3 S HN 0.352 8.660 8.310 -0.003 0.000 0.506 4 K N 5.487 125.894 120.400 0.012 0.000 2.616 4 K HA -0.139 nan 4.320 nan 0.000 0.192 4 K C 0.023 176.677 176.600 0.089 0.000 1.031 4 K CA 1.367 57.682 56.287 0.047 0.000 1.004 4 K CB -0.686 31.838 32.500 0.039 0.000 0.810 4 K HN 0.522 8.771 8.250 -0.002 0.000 0.497 5 R N -5.484 115.032 120.500 0.028 0.000 2.236 5 R HA -0.153 nan 4.340 nan 0.000 0.208 5 R C -0.100 176.299 176.300 0.165 0.000 1.036 5 R CA 1.027 57.138 56.100 0.017 0.000 1.001 5 R CB -0.030 30.134 30.300 -0.227 0.000 0.896 5 R HN -0.364 7.802 8.270 -0.014 0.096 0.464 6 N N 0.475 119.256 118.700 0.136 0.000 2.936 6 N HA 0.157 nan 4.740 nan 0.000 0.243 6 N C -1.641 173.952 175.510 0.138 0.000 1.149 6 N CA -0.113 53.035 53.050 0.163 0.000 0.914 6 N CB 0.182 38.740 38.487 0.117 0.000 1.179 6 N HN -0.682 7.728 8.380 0.095 0.027 0.502 7 K N 2.397 122.905 120.400 0.179 0.000 2.660 7 K HA 0.390 nan 4.320 nan 0.000 0.285 7 K C -3.095 173.557 176.600 0.087 0.000 0.997 7 K CA -1.955 54.400 56.287 0.114 0.000 0.861 7 K CB 3.132 35.688 32.500 0.093 0.000 1.469 7 K HN -0.470 7.939 8.250 0.265 0.000 0.395 8 P HA 0.459 nan 4.420 nan 0.000 0.278 8 P C -1.387 175.778 177.300 -0.225 0.000 1.238 8 P CA -0.607 62.439 63.100 -0.089 0.000 0.794 8 P CB 0.437 32.106 31.700 -0.052 0.000 0.955 9 G N 0.420 109.002 108.800 -0.362 0.000 2.441 9 G HA2 0.097 nan 3.960 nan 0.000 0.294 9 G HA3 0.097 nan 3.960 nan 0.000 0.294 9 G C -2.991 171.692 174.900 -0.363 0.000 1.393 9 G CA 0.276 45.110 45.100 -0.443 0.000 0.796 9 G HN 0.443 8.440 8.290 -0.313 0.105 0.494 10 K N -1.033 119.226 120.400 -0.235 0.000 2.235 10 K HA 0.502 nan 4.320 nan 0.000 0.266 10 K C -1.215 175.391 176.600 0.011 0.000 0.980 10 K CA -1.420 54.811 56.287 -0.093 0.000 0.849 10 K CB 1.555 34.020 32.500 -0.058 0.000 1.098 10 K HN 0.248 8.383 8.250 -0.191 0.000 0.445 11 A N 5.645 128.566 122.820 0.170 0.000 2.451 11 A HA 0.177 nan 4.320 nan 0.000 0.266 11 A C -1.163 176.519 177.584 0.162 0.000 1.119 11 A CA 0.114 52.297 52.037 0.243 0.000 0.786 11 A CB 0.504 19.813 19.000 0.514 0.000 1.061 11 A HN 0.125 8.401 8.150 0.210 0.000 0.503 12 T N -1.142 113.479 114.554 0.112 0.000 2.863 12 T HA 0.558 nan 4.350 nan 0.000 0.285 12 T C -1.005 173.739 174.700 0.074 0.000 1.009 12 T CA -1.917 60.228 62.100 0.076 0.000 0.989 12 T CB 2.224 71.120 68.868 0.046 0.000 1.004 12 T HN -0.132 8.166 8.240 0.097 0.000 0.455 13 G N 1.347 110.182 108.800 0.059 0.000 2.451 13 G HA2 0.342 nan 3.960 nan 0.000 0.292 13 G HA3 0.342 nan 3.960 nan 0.000 0.292 13 G C -2.413 172.504 174.900 0.028 0.000 1.427 13 G CA 0.691 45.820 45.100 0.047 0.000 0.792 13 G HN -0.384 7.939 8.290 0.054 0.000 0.498 14 K N 0.635 121.045 120.400 0.017 0.000 2.363 14 K HA 0.435 nan 4.320 nan 0.000 0.215 14 K C 0.105 176.700 176.600 -0.008 0.000 1.179 14 K CA -1.184 55.106 56.287 0.004 0.000 0.856 14 K CB 2.977 35.479 32.500 0.003 0.000 1.371 14 K HN 0.223 8.760 8.250 0.019 -0.275 0.455 15 G N -0.494 108.301 108.800 -0.009 0.000 2.675 15 G HA2 -0.328 nan 3.960 nan 0.000 0.686 15 G HA3 -0.328 nan 3.960 nan 0.000 0.686 15 G C -0.884 173.997 174.900 -0.032 0.000 1.215 15 G CA -0.557 44.527 45.100 -0.026 0.000 0.777 15 G HN -0.855 7.583 8.290 -0.001 -0.148 0.638 16 K N 0.823 121.200 120.400 -0.039 0.000 2.249 16 K HA 0.331 nan 4.320 nan 0.000 0.280 16 K C -1.184 175.384 176.600 -0.054 0.000 1.033 16 K CA -3.171 53.096 56.287 -0.034 0.000 0.946 16 K CB 0.404 32.895 32.500 -0.014 0.000 1.005 16 K HN -0.060 8.164 8.250 -0.044 0.000 0.469 17 P HA -0.056 nan 4.420 nan 0.000 0.259 17 P C -1.151 176.127 177.300 -0.037 0.000 1.635 17 P CA 0.025 63.100 63.100 -0.042 0.000 1.199 17 P CB -1.412 30.273 31.700 -0.024 0.000 1.850 18 V N 2.265 122.137 119.914 -0.070 0.000 3.556 18 V HA 0.438 nan 4.120 nan 0.000 0.292 18 V C 0.086 176.162 176.094 -0.029 0.000 1.030 18 V CA -2.143 60.130 62.300 -0.045 0.000 1.009 18 V CB 1.408 33.188 31.823 -0.071 0.000 1.242 18 V HN -0.311 7.772 8.190 -0.110 0.041 0.431 19 G N -2.316 106.504 108.800 0.033 0.000 2.630 19 G HA2 0.396 nan 3.960 nan 0.000 0.296 19 G HA3 0.396 nan 3.960 nan 0.000 0.296 19 G C -0.765 174.233 174.900 0.162 0.000 1.285 19 G CA -0.809 44.328 45.100 0.062 0.000 0.958 19 G HN -0.037 8.300 8.290 0.079 0.000 0.479 20 D N -1.071 119.423 120.400 0.157 0.000 2.311 20 D HA -0.283 nan 4.640 nan 0.000 0.212 20 D C 0.921 177.400 176.300 0.297 0.000 0.972 20 D CA 2.243 56.399 54.000 0.260 0.000 0.887 20 D CB -0.053 40.843 40.800 0.159 0.000 0.915 20 D HN 0.373 8.801 8.370 0.098 0.000 0.497 21 K N -0.685 119.837 120.400 0.203 0.000 2.476 21 K HA 0.025 nan 4.320 nan 0.000 0.196 21 K C 1.501 178.167 176.600 0.110 0.000 1.025 21 K CA -0.561 55.799 56.287 0.121 0.000 1.138 21 K CB -1.519 31.026 32.500 0.076 0.000 0.860 21 K HN 0.018 8.334 8.250 0.167 0.035 0.515 22 W N -0.750 120.553 121.300 0.004 0.000 2.325 22 W HA -0.344 nan 4.660 nan 0.000 0.299 22 W C 0.571 177.084 176.519 -0.011 0.000 1.215 22 W CA 3.044 60.389 57.345 -0.000 0.000 1.244 22 W CB -1.736 27.721 29.460 -0.006 0.000 1.140 22 W HN 0.089 8.522 8.180 0.577 0.094 0.523 23 L N 0.313 121.074 121.223 -0.770 0.000 2.131 23 L HA -0.366 nan 4.340 nan 0.000 0.210 23 L C 2.532 179.259 176.870 -0.239 0.000 1.092 23 L CA 2.578 56.933 54.840 -0.807 0.000 0.759 23 L CB -0.485 41.047 42.059 -0.878 0.000 0.903 23 L HN -0.493 7.124 8.230 -1.023 0.000 0.435 24 D N -0.739 119.600 120.400 -0.101 0.000 2.309 24 D HA -0.229 nan 4.640 nan 0.000 0.212 24 D C 1.852 178.169 176.300 0.029 0.000 0.968 24 D CA 3.344 57.342 54.000 -0.004 0.000 0.882 24 D CB -0.357 40.445 40.800 0.004 0.000 0.918 24 D HN -0.205 8.091 8.370 -0.122 0.000 0.503 25 D N -1.242 119.177 120.400 0.032 0.000 2.360 25 D HA 0.104 nan 4.640 nan 0.000 0.210 25 D C 0.666 177.013 176.300 0.078 0.000 1.047 25 D CA 1.241 55.278 54.000 0.061 0.000 0.854 25 D CB 0.481 41.330 40.800 0.081 0.000 0.936 25 D HN -0.577 7.709 8.370 0.000 0.084 0.514 26 A N -0.408 122.467 122.820 0.093 0.000 2.259 26 A HA -0.071 nan 4.320 nan 0.000 0.212 26 A C 0.364 178.014 177.584 0.108 0.000 1.178 26 A CA 1.545 53.663 52.037 0.136 0.000 0.734 26 A CB -0.464 18.681 19.000 0.242 0.000 0.774 26 A HN -0.606 7.519 8.150 0.072 0.069 0.481 27 G N -4.227 104.616 108.800 0.071 0.000 3.899 27 G HA2 0.183 nan 3.960 nan 0.000 0.293 27 G HA3 0.183 nan 3.960 nan 0.000 0.293 27 G C -0.937 173.981 174.900 0.030 0.000 1.054 27 G CA -0.598 44.525 45.100 0.038 0.000 0.846 27 G HN -0.460 7.824 8.290 0.069 0.047 0.525 28 K N 0.945 121.370 120.400 0.042 0.000 2.182 28 K HA 0.275 nan 4.320 nan 0.000 0.262 28 K C -0.499 176.124 176.600 0.038 0.000 0.957 28 K CA -0.967 55.342 56.287 0.037 0.000 0.842 28 K CB 1.415 33.939 32.500 0.040 0.000 1.099 28 K HN -0.429 7.742 8.250 0.055 0.112 0.438 29 D N 3.017 123.435 120.400 0.030 0.000 4.473 29 D HA -0.447 nan 4.640 nan 0.000 0.201 29 D C 0.432 176.753 176.300 0.035 0.000 0.853 29 D CA 2.838 56.857 54.000 0.032 0.000 1.930 29 D CB -0.630 40.193 40.800 0.037 0.000 1.102 29 D HN 0.731 9.114 8.370 0.023 0.000 0.417 30 S N 0.728 116.460 115.700 0.054 0.000 2.904 30 S HA 0.201 nan 4.470 nan 0.000 0.260 30 S C -0.419 174.242 174.600 0.103 0.000 1.000 30 S CA -0.169 58.073 58.200 0.070 0.000 1.274 30 S CB 2.477 65.728 63.200 0.084 0.000 1.196 30 S HN -0.192 8.156 8.310 0.064 0.000 0.678 31 G N 0.842 109.697 108.800 0.092 0.000 2.423 31 G HA2 -0.262 nan 3.960 nan 0.000 0.684 31 G HA3 -0.262 nan 3.960 nan 0.000 0.684 31 G C -2.934 172.044 174.900 0.129 0.000 1.309 31 G CA 0.053 45.225 45.100 0.121 0.000 0.950 31 G HN -0.228 8.107 8.290 0.075 0.000 0.587 32 A N -0.655 122.257 122.820 0.154 0.000 2.252 32 A HA 0.587 nan 4.320 nan 0.000 0.309 32 A C -2.216 175.475 177.584 0.178 0.000 1.285 32 A CA -3.803 48.337 52.037 0.171 0.000 0.900 32 A CB 0.446 19.593 19.000 0.245 0.000 1.157 32 A HN -0.095 8.154 8.150 0.164 0.000 0.536 33 P HA 0.025 nan 4.420 nan 0.000 0.268 33 P C -1.131 176.207 177.300 0.062 0.000 1.208 33 P CA -0.488 62.672 63.100 0.101 0.000 0.777 33 P CB 0.450 32.191 31.700 0.069 0.000 0.875 34 I N 1.618 122.203 120.570 0.025 0.000 2.821 34 I HA -0.123 nan 4.170 nan 0.000 0.294 34 I C -0.884 175.148 176.117 -0.141 0.000 1.210 34 I CA -0.540 60.714 61.300 -0.078 0.000 1.430 34 I CB -0.832 37.120 38.000 -0.080 0.000 1.356 34 I HN -0.245 7.997 8.210 0.053 0.000 0.563 35 P HA -0.026 nan 4.420 nan 0.000 0.269 35 P C 0.274 177.461 177.300 -0.188 0.000 1.209 35 P CA -0.179 62.757 63.100 -0.274 0.000 0.776 35 P CB 0.308 31.733 31.700 -0.458 0.000 0.876 36 D N 2.958 123.277 120.400 -0.136 0.000 2.190 36 D HA -0.453 nan 4.640 nan 0.000 0.200 36 D C 1.841 178.080 176.300 -0.102 0.000 0.992 36 D CA 4.015 57.959 54.000 -0.094 0.000 0.854 36 D CB -0.495 40.263 40.800 -0.071 0.000 0.936 36 D HN 0.453 8.637 8.370 -0.125 0.110 0.462 37 R N -1.356 119.064 120.500 -0.132 0.000 2.090 37 R HA -0.135 nan 4.340 nan 0.000 0.228 37 R C 2.445 178.670 176.300 -0.125 0.000 1.110 37 R CA 2.877 58.905 56.100 -0.119 0.000 0.973 37 R CB -0.194 30.031 30.300 -0.125 0.000 0.869 37 R HN 0.102 8.235 8.270 -0.165 0.038 0.440 38 I N -0.773 119.693 120.570 -0.173 0.000 2.277 38 I HA -0.315 nan 4.170 nan 0.000 0.243 38 I C 1.815 177.853 176.117 -0.132 0.000 1.094 38 I CA 2.930 64.121 61.300 -0.181 0.000 1.393 38 I CB -0.134 37.701 38.000 -0.275 0.000 1.078 38 I HN -0.715 7.350 8.210 -0.210 0.020 0.417 39 A N -0.261 122.495 122.820 -0.107 0.000 1.940 39 A HA -0.349 nan 4.320 nan 0.000 0.219 39 A C 2.490 180.067 177.584 -0.012 0.000 1.176 39 A CA 3.263 55.276 52.037 -0.040 0.000 0.631 39 A CB -1.047 17.936 19.000 -0.028 0.000 0.814 39 A HN -0.237 7.834 8.150 -0.132 0.000 0.446 40 D N -1.444 118.938 120.400 -0.030 0.000 2.149 40 D HA -0.236 nan 4.640 nan 0.000 0.198 40 D C 2.403 178.703 176.300 -0.001 0.000 0.990 40 D CA 3.086 57.077 54.000 -0.014 0.000 0.839 40 D CB -0.485 40.301 40.800 -0.023 0.000 0.948 40 D HN 0.271 8.612 8.370 -0.049 0.000 0.460 41 K N -2.132 118.262 120.400 -0.011 0.000 2.439 41 K HA -0.065 nan 4.320 nan 0.000 0.197 41 K C 0.485 177.118 176.600 0.055 0.000 1.041 41 K CA 0.678 56.969 56.287 0.007 0.000 0.970 41 K CB -0.233 32.259 32.500 -0.013 0.000 0.773 41 K HN -0.322 7.800 8.250 -0.033 0.108 0.479 42 L N -3.524 117.747 121.223 0.079 0.000 2.959 42 L HA 0.182 nan 4.340 nan 0.000 0.259 42 L C -1.105 175.894 176.870 0.215 0.000 1.185 42 L CA -1.859 53.102 54.840 0.201 0.000 0.998 42 L CB 0.070 42.251 42.059 0.202 0.000 1.337 42 L HN -0.564 7.521 8.230 0.053 0.177 0.555 43 R N 1.183 121.751 120.500 0.114 0.000 2.435 43 R HA -0.279 nan 4.340 nan 0.000 0.325 43 R C -0.517 175.824 176.300 0.069 0.000 1.149 43 R CA 1.289 57.438 56.100 0.082 0.000 0.995 43 R CB -0.932 29.394 30.300 0.044 0.000 1.008 43 R HN -0.740 7.509 8.270 0.081 0.069 0.470 44 D N 1.525 121.975 120.400 0.082 0.000 3.041 44 D HA -0.441 nan 4.640 nan 0.000 0.220 44 D C -1.161 175.142 176.300 0.004 0.000 1.157 44 D CA 1.854 55.879 54.000 0.042 0.000 0.876 44 D CB -1.126 39.682 40.800 0.015 0.000 1.107 44 D HN 0.177 8.621 8.370 0.123 0.000 0.422 45 K N -0.783 119.633 120.400 0.026 0.000 2.401 45 K HA -0.107 nan 4.320 nan 0.000 0.278 45 K C -0.099 176.317 176.600 -0.307 0.000 1.018 45 K CA 0.085 56.291 56.287 -0.134 0.000 0.981 45 K CB 0.603 33.049 32.500 -0.091 0.000 0.933 45 K HN -0.674 7.514 8.250 0.125 0.138 0.477 46 E N 3.218 123.189 120.200 -0.383 0.000 2.324 46 E HA 0.271 nan 4.350 nan 0.000 0.271 46 E C -0.810 175.346 176.600 -0.739 0.000 1.028 46 E CA 0.226 56.390 56.400 -0.394 0.000 0.890 46 E CB 0.307 29.855 29.700 -0.253 0.000 1.004 46 E HN 0.130 8.293 8.360 -0.328 0.000 0.431 47 F N 5.575 125.485 119.950 -0.068 0.000 2.538 47 F HA 0.443 nan 4.527 nan 0.000 0.325 47 F C 0.115 175.879 175.800 -0.060 0.000 1.066 47 F CA -1.275 56.719 58.000 -0.009 0.000 0.946 47 F CB 3.714 42.788 39.000 0.124 0.000 1.199 47 F HN 0.672 8.823 8.300 -0.249 0.000 0.473 48 K N 0.391 120.880 120.400 0.147 0.000 2.323 48 K HA 0.017 nan 4.320 nan 0.000 0.197 48 K C -0.686 176.018 176.600 0.174 0.000 1.043 48 K CA 0.865 57.215 56.287 0.106 0.000 0.997 48 K CB 1.051 33.605 32.500 0.090 0.000 0.807 48 K HN 0.112 8.785 8.250 0.250 -0.273 0.497 49 S N -4.759 111.117 115.700 0.294 0.000 2.615 49 S HA 0.275 nan 4.470 nan 0.000 0.269 49 S C -0.568 174.343 174.600 0.519 0.000 1.161 49 S CA -1.425 56.998 58.200 0.370 0.000 0.817 49 S CB 2.432 65.792 63.200 0.267 0.000 1.131 49 S HN -0.946 7.582 8.310 0.364 0.000 0.467 50 F N 2.451 122.587 119.950 0.311 0.000 2.126 50 F HA -0.389 nan 4.527 nan 0.000 0.299 50 F C 0.860 176.781 175.800 0.203 0.000 1.096 50 F CA 4.631 62.720 58.000 0.149 0.000 1.255 50 F CB 0.424 39.399 39.000 -0.041 0.000 0.997 50 F HN 0.446 9.102 8.300 0.592 0.000 0.479 51 D N -1.159 119.407 120.400 0.278 0.000 2.123 51 D HA -0.474 nan 4.640 nan 0.000 0.196 51 D C 1.859 178.229 176.300 0.116 0.000 0.992 51 D CA 3.926 58.034 54.000 0.181 0.000 0.833 51 D CB -0.442 40.482 40.800 0.208 0.000 0.954 51 D HN 0.070 8.645 8.370 0.342 0.000 0.455 52 D N -0.439 120.072 120.400 0.186 0.000 2.182 52 D HA -0.308 nan 4.640 nan 0.000 0.201 52 D C 2.089 178.486 176.300 0.161 0.000 0.986 52 D CA 2.835 56.964 54.000 0.214 0.000 0.847 52 D CB 0.038 41.018 40.800 0.300 0.000 0.942 52 D HN -0.626 7.756 8.370 0.242 0.134 0.467 53 F N 0.615 120.446 119.950 -0.198 0.000 2.075 53 F HA -0.347 nan 4.527 nan 0.000 0.297 53 F C 1.149 176.587 175.800 -0.603 0.000 1.113 53 F CA 3.155 60.711 58.000 -0.741 0.000 1.218 53 F CB 0.334 38.943 39.000 -0.651 0.000 0.984 53 F HN -0.600 7.718 8.300 0.225 0.117 0.472 54 R N -1.217 119.036 120.500 -0.411 0.000 2.091 54 R HA -0.511 nan 4.340 nan 0.000 0.238 54 R C 1.896 178.005 176.300 -0.317 0.000 1.136 54 R CA 3.757 59.577 56.100 -0.467 0.000 0.959 54 R CB -0.186 29.972 30.300 -0.236 0.000 0.856 54 R HN 0.275 8.329 8.270 -0.254 0.064 0.437 55 K N -1.667 118.651 120.400 -0.136 0.000 2.001 55 K HA -0.420 nan 4.320 nan 0.000 0.223 55 K C 2.158 178.673 176.600 -0.142 0.000 1.055 55 K CA 3.230 59.459 56.287 -0.096 0.000 0.965 55 K CB -0.585 31.875 32.500 -0.066 0.000 0.730 55 K HN -0.088 8.112 8.250 -0.084 0.000 0.449 56 A N -1.572 121.128 122.820 -0.200 0.000 1.869 56 A HA -0.266 nan 4.320 nan 0.000 0.218 56 A C 2.187 179.584 177.584 -0.311 0.000 1.203 56 A CA 3.033 54.946 52.037 -0.207 0.000 0.638 56 A CB -1.047 17.812 19.000 -0.235 0.000 0.831 56 A HN -0.552 7.470 8.150 -0.214 0.000 0.450 57 V N -1.267 118.288 119.914 -0.599 0.000 2.222 57 V HA -0.575 nan 4.120 nan 0.000 0.252 57 V C 1.833 177.698 176.094 -0.381 0.000 1.060 57 V CA 4.516 66.427 62.300 -0.649 0.000 1.027 57 V CB -1.028 30.168 31.823 -1.044 0.000 0.644 57 V HN -0.524 7.169 8.190 -0.829 0.000 0.448 58 W N -2.835 118.367 121.300 -0.163 0.000 2.331 58 W HA -0.516 nan 4.660 nan 0.000 0.291 58 W C 2.366 178.854 176.519 -0.053 0.000 1.214 58 W CA 2.697 60.003 57.345 -0.065 0.000 1.228 58 W CB -0.281 29.154 29.460 -0.042 0.000 1.135 58 W HN -0.311 7.570 8.180 -0.498 0.000 0.537 59 E N -2.588 117.684 120.200 0.120 0.000 2.112 59 E HA -0.331 nan 4.350 nan 0.000 0.190 59 E C 2.651 179.272 176.600 0.034 0.000 0.979 59 E CA 3.132 59.567 56.400 0.059 0.000 0.814 59 E CB -0.390 29.312 29.700 0.003 0.000 0.762 59 E HN -0.536 7.721 8.360 0.027 0.119 0.460 60 E N -0.820 119.369 120.200 -0.018 0.000 2.153 60 E HA -0.247 nan 4.350 nan 0.000 0.194 60 E C 2.626 179.226 176.600 0.001 0.000 0.988 60 E CA 2.235 58.615 56.400 -0.034 0.000 0.811 60 E CB -0.650 28.990 29.700 -0.099 0.000 0.746 60 E HN 0.026 8.354 8.360 -0.053 0.000 0.466 61 V N -1.022 118.932 119.914 0.066 0.000 2.278 61 V HA -0.447 nan 4.120 nan 0.000 0.251 61 V C 2.349 178.529 176.094 0.143 0.000 1.062 61 V CA 4.341 66.748 62.300 0.178 0.000 1.038 61 V CB -1.068 31.031 31.823 0.459 0.000 0.646 61 V HN 0.047 8.269 8.190 0.054 0.000 0.447 62 S N -1.687 114.082 115.700 0.115 0.000 2.461 62 S HA -0.147 nan 4.470 nan 0.000 0.228 62 S C 1.537 176.166 174.600 0.049 0.000 1.005 62 S CA 2.901 61.148 58.200 0.079 0.000 0.942 62 S CB -0.238 63.001 63.200 0.065 0.000 0.776 62 S HN -0.474 7.915 8.310 0.131 0.000 0.514 63 K N -0.777 119.643 120.400 0.034 0.000 2.361 63 K HA -0.040 nan 4.320 nan 0.000 0.196 63 K C -0.060 176.545 176.600 0.009 0.000 1.039 63 K CA 0.875 57.172 56.287 0.017 0.000 1.001 63 K CB 0.630 33.134 32.500 0.006 0.000 0.795 63 K HN -0.546 7.641 8.250 0.037 0.085 0.495 64 D N 0.853 121.257 120.400 0.007 0.000 2.313 64 D HA 0.330 nan 4.640 nan 0.000 0.239 64 D C -1.436 174.875 176.300 0.017 0.000 1.142 64 D CA -2.931 51.066 54.000 -0.004 0.000 0.847 64 D CB 1.294 42.071 40.800 -0.038 0.000 1.082 64 D HN -0.625 7.707 8.370 0.020 0.050 0.480 65 P HA -0.115 nan 4.420 nan 0.000 0.230 65 P C -0.383 176.939 177.300 0.036 0.000 1.158 65 P CA 1.239 64.353 63.100 0.024 0.000 0.769 65 P CB 0.252 31.961 31.700 0.015 0.000 0.807 66 E N -4.416 115.802 120.200 0.031 0.000 2.251 66 E HA 0.032 nan 4.350 nan 0.000 0.194 66 E C 1.987 178.648 176.600 0.102 0.000 0.964 66 E CA 0.849 57.278 56.400 0.048 0.000 0.868 66 E CB 0.466 30.176 29.700 0.016 0.000 0.828 66 E HN -0.527 8.022 8.360 0.010 -0.182 0.481 67 L N -0.703 120.584 121.223 0.108 0.000 2.072 67 L HA -0.156 nan 4.340 nan 0.000 0.205 67 L C 2.017 179.112 176.870 0.375 0.000 1.079 67 L CA 3.119 58.118 54.840 0.266 0.000 0.752 67 L CB 0.041 42.154 42.059 0.090 0.000 0.906 67 L HN -0.626 7.742 8.230 0.057 -0.104 0.436 68 S N -3.102 112.726 115.700 0.214 0.000 2.593 68 S HA -0.093 nan 4.470 nan 0.000 0.217 68 S C 1.376 176.038 174.600 0.103 0.000 0.966 68 S CA 1.473 59.769 58.200 0.160 0.000 0.914 68 S CB -0.606 62.665 63.200 0.120 0.000 0.776 68 S HN -0.233 8.170 8.310 0.156 0.000 0.523 69 K N 2.672 123.134 120.400 0.104 0.000 2.113 69 K HA -0.313 nan 4.320 nan 0.000 0.208 69 K C 1.709 178.338 176.600 0.049 0.000 1.047 69 K CA 3.338 59.666 56.287 0.069 0.000 0.928 69 K CB -0.358 32.184 32.500 0.070 0.000 0.716 69 K HN -0.612 7.626 8.250 0.137 0.094 0.446 70 N N -2.540 116.190 118.700 0.049 0.000 2.461 70 N HA -0.151 nan 4.740 nan 0.000 0.188 70 N C 0.025 175.538 175.510 0.006 0.000 1.134 70 N CA 0.649 53.711 53.050 0.021 0.000 0.878 70 N CB 0.135 38.625 38.487 0.006 0.000 0.972 70 N HN 0.000 8.424 8.380 0.072 0.000 0.456 71 L N -0.486 120.744 121.223 0.012 0.000 2.379 71 L HA 0.152 nan 4.340 nan 0.000 0.269 71 L C -0.716 176.157 176.870 0.004 0.000 1.084 71 L CA -0.301 54.541 54.840 0.003 0.000 0.802 71 L CB 1.056 43.119 42.059 0.007 0.000 1.175 71 L HN -0.274 7.893 8.230 0.028 0.080 0.448 72 N N 1.292 119.988 118.700 -0.006 0.000 2.489 72 N HA 0.268 nan 4.740 nan 0.000 0.284 72 N C -0.765 174.739 175.510 -0.011 0.000 1.158 72 N CA -2.434 50.610 53.050 -0.011 0.000 0.965 72 N CB -1.169 37.305 38.487 -0.022 0.000 1.195 72 N HN 0.095 8.469 8.380 -0.011 0.000 0.506 73 P HA -0.386 nan 4.420 nan 0.000 0.230 73 P C 1.862 179.155 177.300 -0.011 0.000 1.150 73 P CA 3.595 66.690 63.100 -0.007 0.000 0.933 73 P CB -0.149 31.545 31.700 -0.011 0.000 0.785 74 S N -4.853 110.830 115.700 -0.029 0.000 2.368 74 S HA -0.196 nan 4.470 nan 0.000 0.224 74 S C 2.241 176.826 174.600 -0.027 0.000 1.029 74 S CA 3.247 61.420 58.200 -0.044 0.000 0.988 74 S CB -0.535 62.608 63.200 -0.095 0.000 0.838 74 S HN 0.104 8.378 8.310 -0.035 0.015 0.462 75 N N 1.509 120.197 118.700 -0.020 0.000 2.216 75 N HA -0.200 nan 4.740 nan 0.000 0.183 75 N C 2.285 177.807 175.510 0.020 0.000 1.017 75 N CA 2.781 55.840 53.050 0.015 0.000 0.861 75 N CB 0.052 38.548 38.487 0.014 0.000 0.986 75 N HN -0.344 8.193 8.380 -0.033 -0.177 0.428 76 K N 1.064 121.474 120.400 0.016 0.000 2.097 76 K HA -0.339 nan 4.320 nan 0.000 0.206 76 K C 2.610 179.229 176.600 0.032 0.000 1.049 76 K CA 3.674 59.977 56.287 0.026 0.000 0.933 76 K CB -0.058 32.455 32.500 0.022 0.000 0.717 76 K HN 0.264 8.518 8.250 0.006 0.000 0.442 77 S N 0.437 116.155 115.700 0.030 0.000 2.368 77 S HA -0.302 nan 4.470 nan 0.000 0.225 77 S C 1.842 176.480 174.600 0.063 0.000 1.030 77 S CA 3.666 61.890 58.200 0.040 0.000 0.999 77 S CB -0.340 62.880 63.200 0.034 0.000 0.844 77 S HN 0.311 8.521 8.310 0.020 0.111 0.459 78 S N 2.555 118.303 115.700 0.079 0.000 2.359 78 S HA -0.409 nan 4.470 nan 0.000 0.222 78 S C 1.843 176.497 174.600 0.090 0.000 1.038 78 S CA 4.221 62.496 58.200 0.124 0.000 1.051 78 S CB -0.132 63.159 63.200 0.152 0.000 0.944 78 S HN -0.703 7.644 8.310 0.062 0.000 0.433 79 V N -3.993 115.948 119.914 0.045 0.000 2.332 79 V HA -0.289 nan 4.120 nan 0.000 0.248 79 V C 2.122 178.258 176.094 0.070 0.000 1.055 79 V CA 3.385 65.718 62.300 0.056 0.000 1.038 79 V CB -1.392 30.478 31.823 0.078 0.000 0.651 79 V HN -0.030 8.183 8.190 0.039 0.000 0.450 80 S N -0.067 115.663 115.700 0.049 0.000 2.607 80 S HA -0.157 nan 4.470 nan 0.000 0.224 80 S C 1.195 175.797 174.600 0.003 0.000 0.969 80 S CA 2.533 60.752 58.200 0.031 0.000 0.927 80 S CB -0.243 62.976 63.200 0.032 0.000 0.772 80 S HN -0.367 7.972 8.310 0.049 0.000 0.533 81 K N 0.712 121.106 120.400 -0.010 0.000 2.397 81 K HA 0.149 nan 4.320 nan 0.000 0.202 81 K C -0.316 176.086 176.600 -0.329 0.000 1.022 81 K CA -0.735 55.504 56.287 -0.080 0.000 1.141 81 K CB 0.135 32.654 32.500 0.033 0.000 0.857 81 K HN -0.682 7.466 8.250 0.023 0.116 0.514 82 G N -2.250 106.426 108.800 -0.207 0.000 2.162 82 G HA2 -0.359 nan 3.960 nan 0.000 0.260 82 G HA3 -0.359 nan 3.960 nan 0.000 0.260 82 G C -0.583 174.171 174.900 -0.244 0.000 0.976 82 G CA 0.652 45.605 45.100 -0.245 0.000 0.655 82 G HN -0.114 7.963 8.290 -0.065 0.174 0.533 83 Y N -0.616 119.746 120.300 0.103 0.000 2.420 83 Y HA 0.217 nan 4.550 nan 0.000 0.334 83 Y C -0.696 175.080 175.900 -0.207 0.000 1.094 83 Y CA -2.179 55.945 58.100 0.041 0.000 1.126 83 Y CB 1.470 39.946 38.460 0.027 0.000 1.217 83 Y HN -0.237 7.953 8.280 -0.058 0.055 0.462 84 S N 4.695 120.315 115.700 -0.134 0.000 2.515 84 S HA 0.021 nan 4.470 nan 0.000 0.285 84 S C -1.583 172.715 174.600 -0.503 0.000 1.265 84 S CA -0.758 57.024 58.200 -0.697 0.000 1.079 84 S CB 0.024 63.087 63.200 -0.228 0.000 0.877 84 S HN 0.160 8.554 8.310 0.141 0.000 0.493 85 P HA -0.055 nan 4.420 nan 0.000 0.273 85 P C -1.669 175.623 177.300 -0.013 0.000 1.237 85 P CA 0.436 63.477 63.100 -0.099 0.000 0.813 85 P CB 0.460 32.086 31.700 -0.122 0.000 0.930 86 F N -1.791 118.084 119.950 -0.125 0.000 2.611 86 F HA 0.553 nan 4.527 nan 0.000 0.374 86 F C -0.141 175.459 175.800 -0.334 0.000 1.110 86 F CA -1.279 56.589 58.000 -0.219 0.000 1.090 86 F CB 3.191 42.104 39.000 -0.144 0.000 1.388 86 F HN -0.418 8.345 8.300 0.382 -0.235 0.501 87 T N -2.630 111.839 114.554 -0.142 0.000 2.932 87 T HA 0.479 nan 4.350 nan 0.000 0.289 87 T C -2.015 172.630 174.700 -0.092 0.000 1.039 87 T CA -3.108 58.845 62.100 -0.244 0.000 1.024 87 T CB 0.065 68.703 68.868 -0.383 0.000 1.090 87 T HN -0.098 8.137 8.240 -0.008 0.000 0.496 88 P HA 0.135 nan 4.420 nan 0.000 0.271 88 P C 0.227 177.501 177.300 -0.042 0.000 1.244 88 P CA -1.102 61.973 63.100 -0.042 0.000 0.793 88 P CB 0.727 32.409 31.700 -0.030 0.000 0.984 89 K N 0.816 121.197 120.400 -0.032 0.000 2.504 89 K HA -0.105 nan 4.320 nan 0.000 0.195 89 K C 0.462 177.046 176.600 -0.027 0.000 1.036 89 K CA 1.805 58.075 56.287 -0.028 0.000 0.984 89 K CB -0.633 31.853 32.500 -0.024 0.000 0.788 89 K HN 0.398 8.631 8.250 -0.028 0.000 0.488 90 N N -3.262 115.421 118.700 -0.028 0.000 2.398 90 N HA -0.078 nan 4.740 nan 0.000 0.188 90 N C 0.124 175.613 175.510 -0.035 0.000 1.122 90 N CA 0.835 53.869 53.050 -0.026 0.000 0.866 90 N CB -0.076 38.399 38.487 -0.020 0.000 0.970 90 N HN 0.012 8.353 8.380 -0.027 0.023 0.462 91 Q N -2.664 117.106 119.800 -0.051 0.000 2.210 91 Q HA 0.153 nan 4.340 nan 0.000 0.252 91 Q C -0.984 174.967 176.000 -0.082 0.000 0.811 91 Q CA 0.383 56.145 55.803 -0.070 0.000 0.953 91 Q CB 2.085 30.767 28.738 -0.094 0.000 1.136 91 Q HN -0.208 7.894 8.270 -0.051 0.138 0.491 92 Q N 0.383 120.141 119.800 -0.070 0.000 2.295 92 Q HA 0.127 nan 4.340 nan 0.000 0.259 92 Q C 0.265 176.240 176.000 -0.041 0.000 0.976 92 Q CA 0.091 55.857 55.803 -0.061 0.000 0.923 92 Q CB 0.543 29.262 28.738 -0.032 0.000 1.185 92 Q HN -0.564 7.673 8.270 -0.056 0.000 0.410 93 V N 6.838 126.728 119.914 -0.040 0.000 2.192 93 V HA 0.136 nan 4.120 nan 0.000 0.264 93 V C 0.529 176.612 176.094 -0.019 0.000 1.155 93 V CA -1.146 61.138 62.300 -0.026 0.000 1.005 93 V CB -2.780 29.029 31.823 -0.023 0.000 1.201 93 V HN 0.606 8.766 8.190 -0.050 0.000 0.468 94 G N 7.074 115.865 108.800 -0.016 0.000 5.260 94 G HA2 -0.496 nan 3.960 nan 0.000 0.276 94 G HA3 -0.496 nan 3.960 nan 0.000 0.276 94 G C 0.478 175.373 174.900 -0.008 0.000 1.357 94 G CA 2.001 47.094 45.100 -0.010 0.000 1.008 94 G HN -0.194 8.042 8.290 -0.017 0.044 0.777 95 G N 2.912 111.705 108.800 -0.011 0.000 2.441 95 G HA2 0.003 nan 3.960 nan 0.000 0.212 95 G HA3 0.003 nan 3.960 nan 0.000 0.212 95 G C -0.245 174.639 174.900 -0.025 0.000 1.164 95 G CA -0.154 44.938 45.100 -0.012 0.000 0.811 95 G HN -0.156 8.092 8.290 -0.011 0.036 0.535 96 R N 2.666 123.147 120.500 -0.033 0.000 2.272 96 R HA 0.055 nan 4.340 nan 0.000 0.334 96 R C -0.434 175.817 176.300 -0.083 0.000 1.117 96 R CA 0.087 56.151 56.100 -0.060 0.000 0.966 96 R CB -0.559 29.714 30.300 -0.044 0.000 1.049 96 R HN -0.615 7.641 8.270 -0.025 0.000 0.477 97 K N 2.886 123.216 120.400 -0.116 0.000 2.365 97 K HA 0.049 nan 4.320 nan 0.000 0.195 97 K C -1.044 175.367 176.600 -0.315 0.000 1.079 97 K CA 1.354 57.573 56.287 -0.114 0.000 0.979 97 K CB 1.578 34.114 32.500 0.059 0.000 0.929 97 K HN -0.131 8.043 8.250 -0.127 0.000 0.523 98 V N -3.933 115.696 119.914 -0.475 0.000 2.743 98 V HA 0.340 nan 4.120 nan 0.000 0.301 98 V C -0.325 175.547 176.094 -0.370 0.000 1.057 98 V CA -2.821 59.110 62.300 -0.614 0.000 1.006 98 V CB 0.708 32.107 31.823 -0.707 0.000 1.024 98 V HN -0.885 7.071 8.190 -0.390 0.000 0.473 99 Y N 2.991 123.146 120.300 -0.241 0.000 2.717 99 Y HA -0.201 nan 4.550 nan 0.000 0.330 99 Y C -0.211 175.730 175.900 0.069 0.000 1.217 99 Y CA 1.613 59.663 58.100 -0.084 0.000 1.506 99 Y CB 0.151 38.538 38.460 -0.121 0.000 1.268 99 Y HN -0.000 8.046 8.280 -0.390 0.000 0.561 100 E N 2.057 122.411 120.200 0.257 0.000 2.277 100 E HA 0.437 nan 4.350 nan 0.000 0.266 100 E C -1.608 175.137 176.600 0.242 0.000 0.901 100 E CA -1.997 54.512 56.400 0.183 0.000 0.782 100 E CB 4.300 33.964 29.700 -0.060 0.000 1.228 100 E HN 0.373 8.891 8.360 0.263 0.000 0.424 101 L N 1.951 123.313 121.223 0.230 0.000 2.275 101 L HA 0.504 nan 4.340 nan 0.000 0.288 101 L C -0.796 176.167 176.870 0.155 0.000 1.046 101 L CA -0.671 54.310 54.840 0.234 0.000 0.805 101 L CB 0.427 42.645 42.059 0.264 0.000 1.193 101 L HN 0.280 8.650 8.230 0.233 0.000 0.426 102 H N 4.291 123.341 119.070 -0.033 0.000 2.906 102 H HA 0.421 nan 4.556 nan 0.000 0.337 102 H C -2.193 172.978 175.328 -0.260 0.000 1.257 102 H CA -2.093 53.845 56.048 -0.183 0.000 1.192 102 H CB 4.362 34.187 29.762 0.106 0.000 1.912 102 H HN 0.584 8.905 8.280 0.243 0.105 0.573 103 H N -1.080 117.673 119.070 -0.530 0.000 2.768 103 H HA 0.216 nan 4.556 nan 0.000 0.371 103 H C -1.037 174.095 175.328 -0.326 0.000 1.151 103 H CA -1.035 54.838 56.048 -0.292 0.000 1.165 103 H CB 2.319 31.958 29.762 -0.205 0.000 1.722 103 H HN -0.022 7.282 8.280 -1.627 0.000 0.543 104 D N 2.178 122.586 120.400 0.014 0.000 2.162 104 D HA -0.084 nan 4.640 nan 0.000 0.203 104 D C -0.121 176.169 176.300 -0.017 0.000 0.967 104 D CA 1.998 55.996 54.000 -0.003 0.000 0.840 104 D CB 1.083 41.898 40.800 0.025 0.000 0.972 104 D HN 0.147 8.791 8.370 0.075 -0.229 0.482 105 K N -0.756 119.636 120.400 -0.013 0.000 2.156 105 K HA 0.346 nan 4.320 nan 0.000 0.271 105 K C -2.344 174.255 176.600 -0.001 0.000 0.995 105 K CA -2.441 53.838 56.287 -0.013 0.000 0.890 105 K CB 1.186 33.672 32.500 -0.022 0.000 1.073 105 K HN -0.519 8.032 8.250 -0.011 -0.307 0.454 106 P HA 0.043 nan 4.420 nan 0.000 0.267 106 P C 0.123 177.431 177.300 0.013 0.000 1.205 106 P CA -0.148 62.982 63.100 0.050 0.000 0.765 106 P CB 0.536 32.267 31.700 0.051 0.000 0.828 107 I N 5.705 126.281 120.570 0.010 0.000 2.087 107 I HA -0.567 nan 4.170 nan 0.000 0.240 107 I C 1.988 178.089 176.117 -0.026 0.000 1.054 107 I CA 3.548 64.831 61.300 -0.028 0.000 1.311 107 I CB -0.412 37.569 38.000 -0.031 0.000 1.024 107 I HN 0.173 8.409 8.210 0.043 0.000 0.402 108 S N -1.245 114.444 115.700 -0.018 0.000 2.488 108 S HA -0.288 nan 4.470 nan 0.000 0.246 108 S C 0.742 175.336 174.600 -0.011 0.000 0.992 108 S CA 2.110 60.301 58.200 -0.015 0.000 0.963 108 S CB -0.730 62.462 63.200 -0.014 0.000 0.754 108 S HN 0.012 8.313 8.310 -0.014 0.000 0.519 109 Q N 1.124 120.919 119.800 -0.009 0.000 2.165 109 Q HA 0.252 nan 4.340 nan 0.000 0.245 109 Q C -0.962 175.031 176.000 -0.013 0.000 0.841 109 Q CA -0.859 54.939 55.803 -0.008 0.000 1.078 109 Q CB 0.508 29.245 28.738 -0.001 0.000 1.169 109 Q HN -0.397 7.725 8.270 -0.007 0.144 0.475 110 G N -0.740 108.049 108.800 -0.019 0.000 2.325 110 G HA2 -0.368 nan 3.960 nan 0.000 0.248 110 G HA3 -0.368 nan 3.960 nan 0.000 0.248 110 G C -1.179 173.698 174.900 -0.039 0.000 1.108 110 G CA -0.384 44.701 45.100 -0.025 0.000 0.881 110 G HN -0.403 7.807 8.290 -0.020 0.067 0.494 111 G N -0.899 107.868 108.800 -0.055 0.000 2.356 111 G HA2 0.115 nan 3.960 nan 0.000 0.300 111 G HA3 0.115 nan 3.960 nan 0.000 0.300 111 G C -1.168 173.646 174.900 -0.143 0.000 1.107 111 G CA -0.683 44.361 45.100 -0.093 0.000 0.960 111 G HN -0.381 7.781 8.290 -0.047 0.100 0.418 112 E N 6.427 126.547 120.200 -0.133 0.000 2.161 112 E HA -0.173 nan 4.350 nan 0.000 0.263 112 E C 0.605 177.045 176.600 -0.265 0.000 1.185 112 E CA 0.167 56.483 56.400 -0.139 0.000 0.938 112 E CB -0.184 29.467 29.700 -0.081 0.000 1.023 112 E HN 0.177 8.477 8.360 -0.100 0.000 0.433 113 V N 4.585 124.313 119.914 -0.309 0.000 2.214 113 V HA -0.328 nan 4.120 nan 0.000 0.245 113 V C 1.002 176.838 176.094 -0.431 0.000 1.047 113 V CA 3.666 65.667 62.300 -0.498 0.000 0.998 113 V CB 0.157 31.716 31.823 -0.439 0.000 0.633 113 V HN -0.242 7.818 8.190 -0.217 0.000 0.446 114 Y N -2.622 117.561 120.300 -0.194 0.000 3.028 114 Y HA -0.073 nan 4.550 nan 0.000 0.381 114 Y C -1.644 174.147 175.900 -0.183 0.000 1.139 114 Y CA -0.989 56.942 58.100 -0.283 0.000 2.013 114 Y CB -2.200 36.132 38.460 -0.214 0.000 2.146 114 Y HN -0.270 8.000 8.280 -0.016 0.000 0.412 115 D N 0.300 120.655 120.400 -0.074 0.000 2.402 115 D HA 0.272 nan 4.640 nan 0.000 0.252 115 D C -0.227 176.081 176.300 0.013 0.000 1.294 115 D CA -1.024 52.969 54.000 -0.013 0.000 0.948 115 D CB 1.561 42.349 40.800 -0.021 0.000 1.202 115 D HN -0.123 8.067 8.370 -0.151 0.089 0.561 116 M N 5.033 124.678 119.600 0.074 0.000 2.267 116 M HA -0.446 nan 4.480 nan 0.000 0.263 116 M C 1.621 177.966 176.300 0.075 0.000 1.063 116 M CA 4.071 59.441 55.300 0.118 0.000 1.090 116 M CB 0.153 32.831 32.600 0.129 0.000 1.392 116 M HN 0.949 9.176 8.290 0.080 0.110 0.422 117 D N -0.399 120.028 120.400 0.046 0.000 2.309 117 D HA -0.235 nan 4.640 nan 0.000 0.212 117 D C 1.151 177.476 176.300 0.042 0.000 0.968 117 D CA 2.761 56.782 54.000 0.035 0.000 0.882 117 D CB -0.455 40.357 40.800 0.021 0.000 0.918 117 D HN -0.106 8.364 8.370 0.040 -0.075 0.503 118 N N -1.462 117.263 118.700 0.042 0.000 2.254 118 N HA 0.067 nan 4.740 nan 0.000 0.190 118 N C -1.069 174.531 175.510 0.151 0.000 1.107 118 N CA 0.017 53.095 53.050 0.047 0.000 0.869 118 N CB 1.557 40.023 38.487 -0.035 0.000 0.983 118 N HN -0.399 7.939 8.380 0.035 0.063 0.487 119 I N 1.345 122.031 120.570 0.194 0.000 2.330 119 I HA 0.199 nan 4.170 nan 0.000 0.289 119 I C -1.712 174.526 176.117 0.203 0.000 1.001 119 I CA -0.434 61.050 61.300 0.306 0.000 1.193 119 I CB 0.533 38.739 38.000 0.343 0.000 1.345 119 I HN -0.290 7.906 8.210 0.139 0.097 0.461 120 R N 5.795 126.423 120.500 0.214 0.000 2.393 120 R HA 0.619 nan 4.340 nan 0.000 0.310 120 R C -0.637 175.797 176.300 0.222 0.000 0.968 120 R CA -2.720 53.501 56.100 0.202 0.000 0.867 120 R CB 0.992 31.423 30.300 0.219 0.000 1.124 120 R HN 0.735 9.146 8.270 0.236 0.000 0.450 121 V N 5.820 125.866 119.914 0.220 0.000 2.479 121 V HA 0.334 nan 4.120 nan 0.000 0.281 121 V C -0.882 175.357 176.094 0.241 0.000 1.031 121 V CA 0.825 63.278 62.300 0.255 0.000 1.038 121 V CB -1.283 30.721 31.823 0.302 0.000 0.981 121 V HN 0.864 9.072 8.190 0.214 0.110 0.478 122 T N 5.360 120.074 114.554 0.268 0.000 2.893 122 T HA 0.630 nan 4.350 nan 0.000 0.291 122 T C -0.052 174.787 174.700 0.232 0.000 1.028 122 T CA -2.368 59.852 62.100 0.200 0.000 0.995 122 T CB 2.733 71.653 68.868 0.087 0.000 1.051 122 T HN 0.578 9.002 8.240 0.307 0.000 0.470 123 T N -0.841 113.790 114.554 0.129 0.000 2.860 123 T HA 0.393 nan 4.350 nan 0.000 0.299 123 T C -0.130 174.546 174.700 -0.040 0.000 1.045 123 T CA -1.374 60.701 62.100 -0.042 0.000 1.071 123 T CB -1.234 67.591 68.868 -0.071 0.000 0.985 123 T HN -0.014 8.299 8.240 0.121 0.000 0.537 124 P HA -0.347 nan 4.420 nan 0.000 0.218 124 P C 1.019 178.313 177.300 -0.010 0.000 1.154 124 P CA 3.421 66.501 63.100 -0.033 0.000 0.872 124 P CB 0.088 31.744 31.700 -0.074 0.000 0.790 125 K N -3.572 116.806 120.400 -0.037 0.000 2.148 125 K HA -0.255 nan 4.320 nan 0.000 0.204 125 K C 2.343 178.917 176.600 -0.044 0.000 1.050 125 K CA 2.258 58.525 56.287 -0.034 0.000 0.942 125 K CB -0.408 32.070 32.500 -0.036 0.000 0.724 125 K HN -0.576 7.634 8.250 -0.057 0.005 0.446 126 R N -1.312 119.159 120.500 -0.047 0.000 2.075 126 R HA -0.187 nan 4.340 nan 0.000 0.226 126 R C 2.075 178.259 176.300 -0.193 0.000 1.114 126 R CA 2.297 58.342 56.100 -0.092 0.000 0.972 126 R CB -0.441 29.822 30.300 -0.061 0.000 0.869 126 R HN -0.678 7.491 8.270 -0.034 0.081 0.437 127 H N 0.911 119.836 119.070 -0.243 0.000 2.321 127 H HA -0.219 nan 4.556 nan 0.000 0.300 127 H C 2.503 177.730 175.328 -0.168 0.000 1.087 127 H CA 3.927 59.781 56.048 -0.323 0.000 1.319 127 H CB 0.513 30.200 29.762 -0.125 0.000 1.379 127 H HN -0.324 7.956 8.280 0.000 0.000 0.501 128 I N -1.104 119.417 120.570 -0.082 0.000 2.151 128 I HA -0.644 nan 4.170 nan 0.000 0.243 128 I C 1.786 177.850 176.117 -0.089 0.000 1.080 128 I CA 4.210 65.474 61.300 -0.061 0.000 1.339 128 I CB -0.351 37.649 38.000 0.001 0.000 1.039 128 I HN 0.054 8.279 8.210 0.025 0.000 0.409 129 D N 0.308 120.647 120.400 -0.101 0.000 2.103 129 D HA -0.312 nan 4.640 nan 0.000 0.190 129 D C 2.809 179.045 176.300 -0.106 0.000 0.997 129 D CA 3.677 57.624 54.000 -0.089 0.000 0.833 129 D CB -0.453 40.301 40.800 -0.077 0.000 0.961 129 D HN -0.486 7.829 8.370 -0.091 0.000 0.447 130 I N -2.197 118.261 120.570 -0.187 0.000 2.500 130 I HA -0.304 nan 4.170 nan 0.000 0.252 130 I C 1.727 177.751 176.117 -0.156 0.000 1.142 130 I CA 2.704 63.904 61.300 -0.167 0.000 1.451 130 I CB 0.242 38.152 38.000 -0.149 0.000 1.093 130 I HN -0.563 7.480 8.210 -0.277 0.000 0.430 131 H N -1.621 117.373 119.070 -0.128 0.000 2.567 131 H HA 0.228 nan 4.556 nan 0.000 0.294 131 H C -1.181 174.095 175.328 -0.086 0.000 1.050 131 H CA -0.936 55.042 56.048 -0.117 0.000 1.168 131 H CB -0.736 28.904 29.762 -0.203 0.000 1.422 131 H HN -0.655 7.455 8.280 -0.285 0.000 0.562 132 R N -2.799 117.713 120.500 0.019 0.000 3.209 132 R HA -0.525 nan 4.340 nan 0.000 0.252 132 R C 0.740 177.045 176.300 0.007 0.000 0.958 132 R CA 0.563 56.669 56.100 0.009 0.000 0.651 132 R CB -2.858 27.453 30.300 0.019 0.000 1.142 132 R HN -0.312 7.780 8.270 -0.020 0.166 0.441 133 G N -1.619 107.181 108.800 -0.000 0.000 2.659 133 G HA2 -0.463 nan 3.960 nan 0.000 0.212 133 G HA3 -0.463 nan 3.960 nan 0.000 0.212 133 G C -0.867 174.040 174.900 0.011 0.000 1.226 133 G CA 0.066 45.167 45.100 0.003 0.000 0.739 133 G HN 0.571 8.854 8.290 -0.011 0.000 0.528 134 K N 0.000 120.408 120.400 0.014 0.000 2.780 134 K HA 0.000 nan 4.320 nan 0.000 0.191 134 K CA 0.000 56.299 56.287 0.020 0.000 0.838 134 K CB 0.000 32.500 32.500 0.000 0.000 1.064 134 K HN 0.000 8.198 8.250 0.013 0.060 0.543