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 1rmh_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.119 176.094 0.041 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.843 31.823 0.034 0.000 1.184 3 N N 3.049 121.781 118.700 0.053 0.000 2.475 3 N HA 0.382 nan 4.740 nan 0.000 0.267 3 N C -1.827 173.707 175.510 0.039 0.000 1.169 3 N CA -0.922 52.163 53.050 0.059 0.000 0.947 3 N CB 0.235 38.775 38.487 0.089 0.000 1.061 3 N HN -0.100 8.315 8.380 0.058 0.000 0.466 4 P HA -0.007 nan 4.420 nan 0.000 0.270 4 P C -1.479 175.841 177.300 0.034 0.000 1.223 4 P CA -0.359 62.764 63.100 0.039 0.000 0.785 4 P CB 0.716 32.444 31.700 0.047 0.000 0.923 5 T N 1.256 115.843 114.554 0.056 0.000 2.879 5 T HA 0.565 nan 4.350 nan 0.000 0.290 5 T C -1.569 173.208 174.700 0.128 0.000 0.993 5 T CA -0.283 61.858 62.100 0.069 0.000 0.975 5 T CB 1.974 70.875 68.868 0.054 0.000 0.981 5 T HN -0.248 7.903 8.240 0.061 0.126 0.439 6 V N 0.219 120.237 119.914 0.173 0.000 3.046 6 V HA 1.215 nan 4.120 nan 0.000 0.316 6 V C -2.147 174.109 176.094 0.270 0.000 1.104 6 V CA -3.652 58.767 62.300 0.198 0.000 1.006 6 V CB 2.954 34.881 31.823 0.173 0.000 1.058 6 V HN 0.410 8.706 8.190 0.177 0.000 0.440 7 F N -2.852 117.202 119.950 0.174 0.000 2.631 7 F HA 1.045 nan 4.527 nan 0.000 0.328 7 F C -2.337 173.696 175.800 0.390 0.000 1.067 7 F CA -3.337 54.748 58.000 0.140 0.000 0.969 7 F CB 3.493 42.543 39.000 0.083 0.000 1.332 7 F HN 0.262 8.465 8.300 -0.163 0.000 0.490 8 F N -1.875 118.274 119.950 0.331 0.000 2.561 8 F HA 0.404 nan 4.527 nan 0.000 0.313 8 F C -1.687 174.320 175.800 0.344 0.000 1.126 8 F CA -2.790 55.360 58.000 0.250 0.000 0.918 8 F CB 3.310 42.524 39.000 0.357 0.000 1.199 8 F HN 0.606 9.215 8.300 0.516 0.000 0.444 9 D N 4.032 124.724 120.400 0.486 0.000 2.317 9 D HA 0.515 nan 4.640 nan 0.000 0.234 9 D C -0.944 175.506 176.300 0.250 0.000 1.112 9 D CA -0.237 53.964 54.000 0.336 0.000 0.840 9 D CB 1.349 42.323 40.800 0.290 0.000 1.078 9 D HN 0.646 9.154 8.370 0.408 0.107 0.486 10 I N 3.175 123.878 120.570 0.221 0.000 2.532 10 I HA 0.554 nan 4.170 nan 0.000 0.292 10 I C -1.582 174.601 176.117 0.109 0.000 1.014 10 I CA -1.606 59.805 61.300 0.186 0.000 1.340 10 I CB 0.582 38.680 38.000 0.164 0.000 1.422 10 I HN 0.537 8.868 8.210 0.202 0.000 0.528 11 A N 4.712 127.581 122.820 0.082 0.000 2.449 11 A HA 0.716 nan 4.320 nan 0.000 0.302 11 A C -2.188 175.379 177.584 -0.027 0.000 1.048 11 A CA -1.347 50.707 52.037 0.028 0.000 0.708 11 A CB 3.401 22.419 19.000 0.031 0.000 1.274 11 A HN 0.565 8.782 8.150 0.110 0.000 0.410 12 V N 1.447 121.299 119.914 -0.103 0.000 2.350 12 V HA 0.388 nan 4.120 nan 0.000 0.285 12 V C -0.437 175.556 176.094 -0.168 0.000 1.014 12 V CA -1.573 60.585 62.300 -0.237 0.000 0.831 12 V CB 0.399 31.922 31.823 -0.500 0.000 1.000 12 V HN 0.444 8.584 8.190 -0.083 0.000 0.433 13 D N 9.276 129.604 120.400 -0.120 0.000 2.692 13 D HA -0.433 nan 4.640 nan 0.000 0.233 13 D C 0.422 176.694 176.300 -0.047 0.000 1.172 13 D CA 1.539 55.496 54.000 -0.071 0.000 0.636 13 D CB -1.571 39.183 40.800 -0.076 0.000 1.028 13 D HN 0.994 9.292 8.370 -0.120 0.000 0.419 14 G N -4.723 104.057 108.800 -0.032 0.000 2.267 14 G HA2 -0.543 nan 3.960 nan 0.000 0.257 14 G HA3 -0.543 nan 3.960 nan 0.000 0.257 14 G C -0.136 174.755 174.900 -0.014 0.000 0.998 14 G CA 0.114 45.205 45.100 -0.016 0.000 0.620 14 G HN 0.273 8.535 8.290 -0.031 0.009 0.529 15 E N 2.696 122.880 120.200 -0.028 0.000 2.257 15 E HA 0.208 nan 4.350 nan 0.000 0.278 15 E C -1.924 174.671 176.600 -0.009 0.000 1.049 15 E CA -2.903 53.487 56.400 -0.017 0.000 0.876 15 E CB 0.194 29.879 29.700 -0.025 0.000 1.035 15 E HN -0.491 7.771 8.360 -0.046 0.070 0.419 16 P HA -0.048 nan 4.420 nan 0.000 0.264 16 P C -1.457 175.858 177.300 0.025 0.000 1.193 16 P CA 0.870 63.985 63.100 0.024 0.000 0.763 16 P CB 0.565 32.282 31.700 0.028 0.000 0.810 17 L N 3.637 124.882 121.223 0.037 0.000 2.577 17 L HA 0.374 nan 4.340 nan 0.000 0.225 17 L C -0.616 176.283 176.870 0.049 0.000 1.053 17 L CA -0.401 54.465 54.840 0.043 0.000 0.866 17 L CB 2.123 44.208 42.059 0.043 0.000 1.132 17 L HN 0.271 8.529 8.230 0.047 0.000 0.486 18 G N -2.525 106.310 108.800 0.058 0.000 2.336 18 G HA2 -0.138 nan 3.960 nan 0.000 0.300 18 G HA3 -0.138 nan 3.960 nan 0.000 0.300 18 G C -3.521 171.425 174.900 0.076 0.000 1.375 18 G CA -0.298 44.832 45.100 0.050 0.000 0.885 18 G HN -0.994 7.340 8.290 0.073 0.000 0.599 19 R N -0.669 119.865 120.500 0.056 0.000 2.494 19 R HA 0.816 nan 4.340 nan 0.000 0.305 19 R C -1.131 175.183 176.300 0.024 0.000 0.959 19 R CA -0.800 55.355 56.100 0.092 0.000 0.864 19 R CB 2.087 32.416 30.300 0.049 0.000 1.159 19 R HN 0.137 8.421 8.270 0.023 0.000 0.446 20 V N 6.854 126.781 119.914 0.022 0.000 2.435 20 V HA 0.502 nan 4.120 nan 0.000 0.290 20 V C -1.574 174.267 176.094 -0.422 0.000 1.030 20 V CA -1.419 60.737 62.300 -0.240 0.000 0.881 20 V CB 1.802 33.462 31.823 -0.272 0.000 0.983 20 V HN 0.513 8.801 8.190 0.163 0.000 0.445 21 S N 3.715 119.098 115.700 -0.529 0.000 2.542 21 S HA 0.939 nan 4.470 nan 0.000 0.293 21 S C -1.386 172.855 174.600 -0.597 0.000 1.089 21 S CA -2.169 55.798 58.200 -0.388 0.000 0.961 21 S CB 2.749 65.888 63.200 -0.103 0.000 1.062 21 S HN 0.256 8.285 8.310 -0.469 0.000 0.483 22 F N -0.160 119.696 119.950 -0.156 0.000 2.551 22 F HA 0.642 nan 4.527 nan 0.000 0.316 22 F C -1.467 174.185 175.800 -0.245 0.000 1.089 22 F CA -1.275 56.565 58.000 -0.267 0.000 0.915 22 F CB 4.028 42.788 39.000 -0.400 0.000 1.186 22 F HN 0.915 9.247 8.300 0.055 0.000 0.456 23 E N 2.255 122.369 120.200 -0.143 0.000 2.156 23 E HA 0.596 nan 4.350 nan 0.000 0.279 23 E C -1.434 174.886 176.600 -0.466 0.000 0.965 23 E CA -1.640 54.633 56.400 -0.212 0.000 0.789 23 E CB 2.493 32.085 29.700 -0.179 0.000 1.098 23 E HN 0.517 8.762 8.360 -0.190 0.000 0.397 24 L N 5.830 126.863 121.223 -0.317 0.000 2.282 24 L HA 0.342 nan 4.340 nan 0.000 0.288 24 L C -0.129 176.586 176.870 -0.259 0.000 1.033 24 L CA -1.400 53.231 54.840 -0.347 0.000 0.807 24 L CB 1.461 43.479 42.059 -0.068 0.000 1.209 24 L HN 0.500 8.637 8.230 -0.156 0.000 0.423 25 F N 3.939 123.890 119.950 0.003 0.000 2.661 25 F HA 0.084 nan 4.527 nan 0.000 0.356 25 F C -0.137 175.686 175.800 0.039 0.000 1.244 25 F CA -2.202 55.803 58.000 0.008 0.000 1.290 25 F CB -2.675 36.315 39.000 -0.017 0.000 1.677 25 F HN 0.856 8.790 8.300 -0.417 0.115 0.649 26 A N 4.264 127.181 122.820 0.162 0.000 2.119 26 A HA -0.233 nan 4.320 nan 0.000 0.217 26 A C 0.579 178.223 177.584 0.099 0.000 1.153 26 A CA 2.363 54.469 52.037 0.115 0.000 0.692 26 A CB -0.716 18.331 19.000 0.078 0.000 0.799 26 A HN 0.124 8.465 8.150 0.133 -0.111 0.458 27 D N -3.096 117.371 120.400 0.112 0.000 2.347 27 D HA -0.129 nan 4.640 nan 0.000 0.215 27 D C 0.912 177.246 176.300 0.057 0.000 0.976 27 D CA 1.358 55.401 54.000 0.072 0.000 0.884 27 D CB 0.021 40.860 40.800 0.065 0.000 0.915 27 D HN -0.285 8.347 8.370 0.148 -0.173 0.526 28 K N -2.533 117.915 120.400 0.080 0.000 2.443 28 K HA 0.181 nan 4.320 nan 0.000 0.200 28 K C 0.512 177.148 176.600 0.059 0.000 1.278 28 K CA 0.602 56.919 56.287 0.050 0.000 0.925 28 K CB 3.233 35.748 32.500 0.026 0.000 1.225 28 K HN -0.696 7.597 8.250 0.132 0.036 0.514 29 V N 0.675 120.651 119.914 0.104 0.000 2.446 29 V HA 0.510 nan 4.120 nan 0.000 0.257 29 V C -2.176 173.968 176.094 0.083 0.000 1.036 29 V CA -2.973 59.382 62.300 0.091 0.000 1.196 29 V CB -1.647 30.266 31.823 0.150 0.000 1.446 29 V HN 0.026 8.306 8.190 0.150 0.000 0.558 30 P HA -0.135 nan 4.420 nan 0.000 0.218 30 P C 1.259 178.575 177.300 0.027 0.000 1.149 30 P CA 2.890 66.016 63.100 0.042 0.000 0.817 30 P CB 0.207 31.921 31.700 0.024 0.000 0.785 31 K N -2.103 118.293 120.400 -0.007 0.000 2.076 31 K HA -0.152 nan 4.320 nan 0.000 0.204 31 K C 2.112 178.708 176.600 -0.007 0.000 1.051 31 K CA 3.481 59.730 56.287 -0.063 0.000 0.949 31 K CB 0.116 32.499 32.500 -0.195 0.000 0.726 31 K HN -0.459 8.213 8.250 -0.006 -0.426 0.443 32 T N 1.992 116.578 114.554 0.052 0.000 2.708 32 T HA -0.296 nan 4.350 nan 0.000 0.266 32 T C 1.863 176.491 174.700 -0.119 0.000 1.037 32 T CA 4.611 66.724 62.100 0.020 0.000 1.146 32 T CB -0.533 68.308 68.868 -0.044 0.000 0.865 32 T HN -0.055 8.600 8.240 0.067 -0.375 0.435 33 A N 0.743 123.576 122.820 0.021 0.000 1.902 33 A HA -0.259 nan 4.320 nan 0.000 0.217 33 A C 1.692 179.334 177.584 0.096 0.000 1.181 33 A CA 3.197 55.307 52.037 0.122 0.000 0.623 33 A CB -0.798 18.287 19.000 0.142 0.000 0.818 33 A HN 0.211 8.399 8.150 0.063 0.000 0.443 34 E N -1.295 118.941 120.200 0.059 0.000 2.118 34 E HA -0.376 nan 4.350 nan 0.000 0.195 34 E C 2.065 178.649 176.600 -0.027 0.000 0.992 34 E CA 2.547 58.965 56.400 0.029 0.000 0.804 34 E CB -0.265 29.460 29.700 0.042 0.000 0.741 34 E HN 0.009 8.403 8.360 0.057 0.000 0.458 35 N N -0.443 118.236 118.700 -0.036 0.000 2.120 35 N HA -0.274 nan 4.740 nan 0.000 0.188 35 N C 2.025 177.528 175.510 -0.011 0.000 1.024 35 N CA 3.266 56.244 53.050 -0.121 0.000 0.852 35 N CB 0.073 38.528 38.487 -0.054 0.000 1.003 35 N HN -0.496 7.896 8.380 0.020 0.000 0.424 36 F N 0.904 120.813 119.950 -0.068 0.000 2.206 36 F HA -0.232 nan 4.527 nan 0.000 0.298 36 F C 1.388 177.187 175.800 -0.003 0.000 1.090 36 F CA 3.194 61.224 58.000 0.050 0.000 1.323 36 F CB 0.488 39.580 39.000 0.152 0.000 1.028 36 F HN -0.502 7.897 8.300 0.165 0.000 0.492 37 R N 0.002 120.602 120.500 0.166 0.000 2.070 37 R HA -0.477 nan 4.340 nan 0.000 0.233 37 R C 1.913 178.143 176.300 -0.117 0.000 1.137 37 R CA 3.726 59.856 56.100 0.049 0.000 0.945 37 R CB -0.065 30.265 30.300 0.051 0.000 0.845 37 R HN 0.292 8.604 8.270 0.187 0.070 0.430 38 A N -1.551 121.167 122.820 -0.171 0.000 1.972 38 A HA -0.186 nan 4.320 nan 0.000 0.219 38 A C 2.479 179.813 177.584 -0.417 0.000 1.169 38 A CA 2.898 54.772 52.037 -0.271 0.000 0.635 38 A CB -0.765 18.062 19.000 -0.289 0.000 0.810 38 A HN 0.265 8.338 8.150 -0.128 0.000 0.446 39 L N -2.998 117.918 121.223 -0.512 0.000 2.240 39 L HA -0.324 nan 4.340 nan 0.000 0.211 39 L C 2.159 178.557 176.870 -0.787 0.000 1.106 39 L CA 2.570 56.923 54.840 -0.811 0.000 0.793 39 L CB -0.266 41.116 42.059 -1.128 0.000 0.927 39 L HN -0.306 7.661 8.230 -0.411 0.017 0.446 40 S N -0.319 115.073 115.700 -0.513 0.000 2.371 40 S HA -0.347 nan 4.470 nan 0.000 0.224 40 S C 1.203 175.650 174.600 -0.255 0.000 1.029 40 S CA 3.678 61.721 58.200 -0.262 0.000 0.978 40 S CB 0.283 63.397 63.200 -0.144 0.000 0.833 40 S HN -0.007 7.948 8.310 -0.465 0.076 0.466 41 T N -5.814 108.593 114.554 -0.245 0.000 2.904 41 T HA 0.018 nan 4.350 nan 0.000 0.267 41 T C 1.632 176.192 174.700 -0.233 0.000 1.059 41 T CA 0.902 62.884 62.100 -0.196 0.000 1.137 41 T CB 0.493 69.270 68.868 -0.151 0.000 0.879 41 T HN -0.432 7.657 8.240 -0.252 0.000 0.467 42 G N 1.991 110.590 108.800 -0.335 0.000 2.143 42 G HA2 -0.301 nan 3.960 nan 0.000 0.249 42 G HA3 -0.301 nan 3.960 nan 0.000 0.249 42 G C 0.710 175.414 174.900 -0.325 0.000 0.981 42 G CA 0.541 45.420 45.100 -0.369 0.000 0.665 42 G HN -0.092 7.966 8.290 -0.387 0.000 0.528 43 E N 0.464 120.489 120.200 -0.291 0.000 2.204 43 E HA -0.195 nan 4.350 nan 0.000 0.195 43 E C 0.843 177.282 176.600 -0.268 0.000 0.990 43 E CA 2.040 58.303 56.400 -0.228 0.000 0.821 43 E CB -0.293 29.298 29.700 -0.182 0.000 0.750 43 E HN -0.344 7.798 8.360 -0.295 0.041 0.477 44 K N -2.415 117.738 120.400 -0.412 0.000 2.476 44 K HA 0.035 nan 4.320 nan 0.000 0.196 44 K C 0.432 176.779 176.600 -0.422 0.000 1.025 44 K CA -1.113 54.918 56.287 -0.427 0.000 1.138 44 K CB -0.748 31.398 32.500 -0.591 0.000 0.860 44 K HN -0.399 7.523 8.250 -0.508 0.023 0.515 45 G N -0.520 108.076 108.800 -0.340 0.000 2.284 45 G HA2 -0.399 nan 3.960 nan 0.000 0.230 45 G HA3 -0.399 nan 3.960 nan 0.000 0.230 45 G C -1.365 173.452 174.900 -0.139 0.000 1.021 45 G CA 0.489 45.493 45.100 -0.160 0.000 0.619 45 G HN 0.128 8.039 8.290 -0.329 0.182 0.510 46 F N -3.162 116.642 119.950 -0.243 0.000 2.603 46 F HA 0.543 nan 4.527 nan 0.000 0.317 46 F C -1.890 173.519 175.800 -0.652 0.000 1.066 46 F CA -2.938 54.843 58.000 -0.366 0.000 0.941 46 F CB 2.140 40.993 39.000 -0.245 0.000 1.291 46 F HN -0.665 6.907 8.300 -1.110 0.062 0.472 47 G N -1.447 106.839 108.800 -0.857 0.000 2.335 47 G HA2 -0.077 nan 3.960 nan 0.000 0.291 47 G HA3 -0.077 nan 3.960 nan 0.000 0.291 47 G C -1.525 172.897 174.900 -0.797 0.000 1.261 47 G CA 0.208 44.648 45.100 -1.101 0.000 0.871 47 G HN -0.541 7.331 8.290 -0.697 0.000 0.491 48 Y N -1.294 118.734 120.300 -0.455 0.000 2.314 48 Y HA -0.242 nan 4.550 nan 0.000 0.293 48 Y C 1.203 176.946 175.900 -0.262 0.000 1.129 48 Y CA 0.449 58.377 58.100 -0.287 0.000 1.201 48 Y CB 0.638 38.864 38.460 -0.389 0.000 0.999 48 Y HN -0.241 7.628 8.280 -0.685 0.000 0.541 49 K N 0.346 120.687 120.400 -0.099 0.000 2.405 49 K HA -0.368 nan 4.320 nan 0.000 0.276 49 K C 0.683 177.262 176.600 -0.036 0.000 1.099 49 K CA 1.837 58.071 56.287 -0.089 0.000 1.120 49 K CB -0.720 31.723 32.500 -0.094 0.000 0.877 49 K HN -0.308 7.841 8.250 -0.167 0.000 0.472 50 G N 5.108 113.898 108.800 -0.017 0.000 2.141 50 G HA2 -0.265 nan 3.960 nan 0.000 0.231 50 G HA3 -0.265 nan 3.960 nan 0.000 0.231 50 G C -0.447 174.493 174.900 0.068 0.000 0.984 50 G CA -0.170 44.941 45.100 0.019 0.000 0.660 50 G HN 0.456 8.720 8.290 -0.044 0.000 0.525 51 S N -0.165 115.581 115.700 0.076 0.000 2.713 51 S HA 0.489 nan 4.470 nan 0.000 0.283 51 S C -0.855 173.778 174.600 0.056 0.000 1.161 51 S CA -0.916 57.375 58.200 0.152 0.000 0.999 51 S CB 2.571 65.890 63.200 0.199 0.000 1.039 51 S HN -0.018 8.262 8.310 0.018 0.040 0.548 52 C N -3.618 115.733 119.300 0.085 0.000 2.973 52 C HA 0.951 nan 4.460 nan 0.000 0.329 52 C C -0.546 174.461 174.990 0.028 0.000 1.327 52 C CA -2.903 56.176 59.018 0.101 0.000 1.632 52 C CB 3.537 31.370 27.740 0.154 0.000 2.098 52 C HN 0.210 8.532 8.230 0.154 0.000 0.469 53 F N 1.170 121.174 119.950 0.089 0.000 2.413 53 F HA 0.084 nan 4.527 nan 0.000 0.359 53 F C 0.477 176.303 175.800 0.043 0.000 1.122 53 F CA -0.212 57.813 58.000 0.041 0.000 1.160 53 F CB -0.110 38.916 39.000 0.043 0.000 1.146 53 F HN 0.250 8.906 8.300 0.593 0.000 0.514 54 H N 2.358 121.493 119.070 0.108 0.000 2.548 54 H HA 0.032 nan 4.556 nan 0.000 0.265 54 H C -0.322 175.061 175.328 0.092 0.000 0.969 54 H CA -0.177 55.925 56.048 0.089 0.000 1.155 54 H CB 0.834 30.622 29.762 0.043 0.000 1.394 54 H HN -0.111 8.202 8.280 0.056 0.000 0.570 55 R N -0.473 119.830 120.500 -0.328 0.000 2.569 55 R HA 0.293 nan 4.340 nan 0.000 0.293 55 R C -2.783 173.470 176.300 -0.077 0.000 1.186 55 R CA -0.204 55.783 56.100 -0.188 0.000 0.956 55 R CB 2.781 32.894 30.300 -0.312 0.000 1.196 55 R HN -0.861 7.179 8.270 -0.308 0.045 0.444 56 I N 7.789 128.366 120.570 0.013 0.000 2.439 56 I HA 0.585 nan 4.170 nan 0.000 0.285 56 I C -1.935 174.212 176.117 0.050 0.000 1.021 56 I CA -0.754 60.565 61.300 0.032 0.000 1.091 56 I CB 3.210 41.243 38.000 0.055 0.000 1.242 56 I HN 0.714 8.847 8.210 0.033 0.097 0.439 57 I N 6.982 127.592 120.570 0.066 0.000 2.390 57 I HA 0.377 nan 4.170 nan 0.000 0.283 57 I C -2.377 173.816 176.117 0.127 0.000 1.016 57 I CA -3.526 57.851 61.300 0.127 0.000 1.151 57 I CB 1.453 39.608 38.000 0.259 0.000 1.293 57 I HN 0.817 9.047 8.210 0.034 0.000 0.458 58 P HA -0.286 nan 4.420 nan 0.000 0.255 58 P C -0.630 176.738 177.300 0.114 0.000 1.173 58 P CA 1.261 64.404 63.100 0.072 0.000 0.780 58 P CB -0.848 30.874 31.700 0.036 0.000 0.758 59 G N 2.348 111.221 108.800 0.122 0.000 2.157 59 G HA2 -0.368 nan 3.960 nan 0.000 0.239 59 G HA3 -0.368 nan 3.960 nan 0.000 0.239 59 G C -1.385 173.682 174.900 0.278 0.000 0.982 59 G CA 0.544 45.738 45.100 0.156 0.000 0.650 59 G HN 0.478 9.176 8.290 0.093 -0.352 0.527 60 F N 0.866 120.870 119.950 0.091 0.000 2.102 60 F HA 0.598 nan 4.527 nan 0.000 0.245 60 F C -2.431 173.426 175.800 0.096 0.000 1.049 60 F CA -0.148 57.920 58.000 0.115 0.000 1.227 60 F CB 2.148 41.219 39.000 0.119 0.000 1.527 60 F HN -0.254 8.130 8.300 0.215 0.046 0.624 61 M N -7.374 112.016 119.600 -0.349 0.000 2.790 61 M HA 0.360 nan 4.480 nan 0.000 0.272 61 M C -2.814 173.408 176.300 -0.129 0.000 1.168 61 M CA -1.403 53.721 55.300 -0.293 0.000 0.829 61 M CB 2.532 34.842 32.600 -0.483 0.000 1.675 61 M HN -0.421 7.788 8.290 -0.136 0.000 0.505 62 C N 0.311 119.616 119.300 0.009 0.000 2.303 62 C HA 0.718 nan 4.460 nan 0.000 0.326 62 C C -1.446 173.660 174.990 0.195 0.000 1.285 62 C CA -0.873 58.200 59.018 0.090 0.000 1.675 62 C CB -0.145 27.631 27.740 0.062 0.000 2.289 62 C HN 0.532 8.800 8.230 0.064 0.000 0.512 63 Q N 5.183 125.033 119.800 0.083 0.000 2.342 63 Q HA 0.863 nan 4.340 nan 0.000 0.267 63 Q C -1.732 174.109 176.000 -0.265 0.000 1.038 63 Q CA -1.590 54.148 55.803 -0.109 0.000 0.832 63 Q CB 3.939 32.536 28.738 -0.236 0.000 1.323 63 Q HN 0.697 8.977 8.270 0.017 0.000 0.448 64 G N 0.501 108.909 108.800 -0.652 0.000 2.706 64 G HA2 0.665 nan 3.960 nan 0.000 0.307 64 G HA3 0.665 nan 3.960 nan 0.000 0.307 64 G C -2.121 172.324 174.900 -0.759 0.000 1.307 64 G CA -0.347 44.312 45.100 -0.734 0.000 0.790 64 G HN 0.176 7.925 8.290 -0.902 0.000 0.503 65 G N -2.622 105.948 108.800 -0.383 0.000 2.176 65 G HA2 -0.421 nan 3.960 nan 0.000 0.232 65 G HA3 -0.421 nan 3.960 nan 0.000 0.232 65 G C -1.216 173.777 174.900 0.154 0.000 0.986 65 G CA 0.053 45.197 45.100 0.073 0.000 0.643 65 G HN -0.036 8.038 8.290 -0.359 0.000 0.522 66 D N 1.508 121.881 120.400 -0.045 0.000 2.470 66 D HA 0.037 nan 4.640 nan 0.000 0.226 66 D C -0.372 175.771 176.300 -0.261 0.000 1.196 66 D CA -1.501 52.357 54.000 -0.236 0.000 0.979 66 D CB -1.338 39.244 40.800 -0.362 0.000 1.059 66 D HN -0.219 8.121 8.370 -0.050 0.000 0.515 67 F N -0.428 119.438 119.950 -0.139 0.000 2.789 67 F HA 0.180 nan 4.527 nan 0.000 0.300 67 F C 0.128 175.702 175.800 -0.377 0.000 1.132 67 F CA 0.064 57.943 58.000 -0.201 0.000 1.404 67 F CB -0.437 38.580 39.000 0.028 0.000 1.114 67 F HN -0.597 7.396 8.300 -0.472 0.023 0.584 68 T N -2.649 111.625 114.554 -0.467 0.000 2.983 68 T HA -0.008 nan 4.350 nan 0.000 0.250 68 T C 1.636 176.153 174.700 -0.306 0.000 1.037 68 T CA 1.377 63.305 62.100 -0.288 0.000 1.142 68 T CB 0.077 68.773 68.868 -0.286 0.000 0.876 68 T HN -0.528 7.454 8.240 -0.625 -0.117 0.455 69 R N -1.798 118.482 120.500 -0.367 0.000 2.373 69 R HA 0.182 nan 4.340 nan 0.000 0.221 69 R C -0.123 176.082 176.300 -0.159 0.000 0.893 69 R CA -0.407 55.573 56.100 -0.200 0.000 1.049 69 R CB 1.696 31.902 30.300 -0.157 0.000 1.119 69 R HN -0.077 8.307 8.270 -0.419 -0.365 0.535 70 H N -3.032 115.976 119.070 -0.103 0.000 2.958 70 H HA -0.174 nan 4.556 nan 0.000 0.274 70 H C -0.737 174.500 175.328 -0.152 0.000 1.184 70 H CA 1.637 57.631 56.048 -0.089 0.000 1.143 70 H CB -2.056 27.693 29.762 -0.022 0.000 1.297 70 H HN -0.296 7.863 8.280 -0.597 -0.238 0.356 71 N N -3.728 114.827 118.700 -0.241 0.000 2.381 71 N HA 0.043 nan 4.740 nan 0.000 0.257 71 N C 0.117 175.350 175.510 -0.461 0.000 1.409 71 N CA -0.596 52.293 53.050 -0.267 0.000 0.836 71 N CB 0.289 38.733 38.487 -0.073 0.000 1.384 71 N HN -0.396 7.998 8.380 -0.290 -0.188 0.490 72 G N -1.068 107.263 108.800 -0.781 0.000 2.179 72 G HA2 -0.328 nan 3.960 nan 0.000 0.260 72 G HA3 -0.328 nan 3.960 nan 0.000 0.260 72 G C 0.122 174.911 174.900 -0.185 0.000 0.977 72 G CA 1.077 45.913 45.100 -0.441 0.000 0.641 72 G HN 0.235 8.293 8.290 -0.762 -0.225 0.533 73 T N -3.548 110.899 114.554 -0.178 0.000 3.086 73 T HA 0.193 nan 4.350 nan 0.000 0.250 73 T C 0.131 174.752 174.700 -0.131 0.000 1.074 73 T CA -0.267 61.765 62.100 -0.113 0.000 0.988 73 T CB 0.812 69.631 68.868 -0.082 0.000 0.988 73 T HN -0.267 8.095 8.240 -0.217 -0.252 0.530 74 G N 1.570 110.255 108.800 -0.193 0.000 3.247 74 G HA2 0.498 nan 3.960 nan 0.000 0.199 74 G HA3 0.498 nan 3.960 nan 0.000 0.199 74 G C -1.549 173.175 174.900 -0.292 0.000 1.172 74 G CA -1.141 43.822 45.100 -0.227 0.000 0.844 74 G HN -0.489 7.906 8.290 -0.232 -0.244 0.619 75 G N -1.486 107.042 108.800 -0.454 0.000 2.662 75 G HA2 -0.203 nan 3.960 nan 0.000 0.686 75 G HA3 -0.203 nan 3.960 nan 0.000 0.686 75 G C -2.389 172.214 174.900 -0.496 0.000 1.271 75 G CA -0.442 44.236 45.100 -0.705 0.000 0.816 75 G HN -0.160 7.867 8.290 -0.439 0.000 0.608 76 K N -1.187 118.918 120.400 -0.491 0.000 2.556 76 K HA 0.592 nan 4.320 nan 0.000 0.274 76 K C -1.623 175.069 176.600 0.154 0.000 0.966 76 K CA -1.564 54.648 56.287 -0.125 0.000 0.865 76 K CB 3.444 35.828 32.500 -0.192 0.000 1.444 76 K HN -0.292 7.475 8.250 -0.806 0.000 0.433 77 S N -1.057 114.766 115.700 0.206 0.000 2.738 77 S HA 0.512 nan 4.470 nan 0.000 0.284 77 S C 1.965 176.667 174.600 0.168 0.000 1.146 77 S CA -1.298 57.057 58.200 0.259 0.000 0.997 77 S CB 3.258 66.706 63.200 0.414 0.000 1.081 77 S HN 0.369 8.773 8.310 0.156 0.000 0.553 78 I N -6.165 114.301 120.570 -0.173 0.000 3.564 78 I HA 0.056 nan 4.170 nan 0.000 0.294 78 I C -0.349 175.513 176.117 -0.425 0.000 1.289 78 I CA 1.404 62.540 61.300 -0.274 0.000 1.325 78 I CB -0.290 37.383 38.000 -0.546 0.000 1.039 78 I HN 0.672 9.055 8.210 -0.328 -0.370 0.474 79 Y N -1.639 118.671 120.300 0.016 0.000 2.481 79 Y HA 0.192 nan 4.550 nan 0.000 0.247 79 Y C -0.037 175.887 175.900 0.039 0.000 1.151 79 Y CA -1.559 56.528 58.100 -0.021 0.000 1.238 79 Y CB 0.860 39.244 38.460 -0.128 0.000 1.179 79 Y HN -0.442 7.671 8.280 -0.138 0.084 0.524 80 G N -1.100 107.793 108.800 0.155 0.000 2.325 80 G HA2 -0.168 nan 3.960 nan 0.000 0.285 80 G HA3 -0.168 nan 3.960 nan 0.000 0.285 80 G C -1.172 173.791 174.900 0.105 0.000 1.303 80 G CA -0.371 44.794 45.100 0.109 0.000 0.970 80 G HN -0.998 7.319 8.290 0.126 0.049 0.490 81 E N 0.395 120.633 120.200 0.064 0.000 2.152 81 E HA -0.153 nan 4.350 nan 0.000 0.192 81 E C -0.427 176.235 176.600 0.102 0.000 0.983 81 E CA 1.538 57.962 56.400 0.039 0.000 0.818 81 E CB 0.297 29.990 29.700 -0.011 0.000 0.758 81 E HN 0.406 8.791 8.360 0.041 0.000 0.467 82 K N -5.399 115.094 120.400 0.155 0.000 2.536 82 K HA 0.399 nan 4.320 nan 0.000 0.269 82 K C -2.056 174.714 176.600 0.283 0.000 0.965 82 K CA -1.699 54.687 56.287 0.164 0.000 0.860 82 K CB 3.084 35.618 32.500 0.057 0.000 1.423 82 K HN -0.793 7.553 8.250 0.160 0.000 0.438 83 F N -3.936 116.060 119.950 0.077 0.000 2.754 83 F HA 0.423 nan 4.527 nan 0.000 0.320 83 F C -2.014 173.796 175.800 0.017 0.000 1.156 83 F CA -2.205 55.821 58.000 0.044 0.000 0.950 83 F CB 1.888 40.915 39.000 0.044 0.000 1.388 83 F HN 0.467 8.691 8.300 -0.127 0.000 0.485 84 E N -1.932 118.347 120.200 0.133 0.000 2.391 84 E HA -0.085 nan 4.350 nan 0.000 0.255 84 E C -0.826 175.712 176.600 -0.103 0.000 1.187 84 E CA -0.668 55.735 56.400 0.005 0.000 0.941 84 E CB 0.470 30.203 29.700 0.053 0.000 1.010 84 E HN -0.024 8.527 8.360 0.319 0.000 0.458 85 D N 1.565 121.914 120.400 -0.086 0.000 2.325 85 D HA 0.032 nan 4.640 nan 0.000 0.251 85 D C -0.288 175.906 176.300 -0.176 0.000 1.196 85 D CA 0.302 54.209 54.000 -0.157 0.000 0.866 85 D CB 0.024 40.804 40.800 -0.034 0.000 1.101 85 D HN -0.230 8.437 8.370 -0.029 -0.315 0.476 86 E N 5.981 126.083 120.200 -0.163 0.000 2.031 86 E HA -0.349 nan 4.350 nan 0.000 0.193 86 E C -1.044 175.439 176.600 -0.195 0.000 0.994 86 E CA 2.306 58.645 56.400 -0.102 0.000 0.800 86 E CB 0.633 30.317 29.700 -0.026 0.000 0.752 86 E HN 0.670 8.944 8.360 -0.143 0.000 0.447 87 N N -6.781 111.678 118.700 -0.401 0.000 3.465 87 N HA -0.072 nan 4.740 nan 0.000 0.244 87 N C -1.852 173.206 175.510 -0.755 0.000 1.454 87 N CA -0.295 52.511 53.050 -0.406 0.000 0.865 87 N CB 0.718 39.123 38.487 -0.138 0.000 1.439 87 N HN -0.638 7.439 8.380 -0.504 0.000 0.480 88 F N -3.241 116.739 119.950 0.050 0.000 2.818 88 F HA 0.414 nan 4.527 nan 0.000 0.369 88 F C -0.206 175.618 175.800 0.039 0.000 1.327 88 F CA -1.165 56.868 58.000 0.055 0.000 1.211 88 F CB 0.060 39.095 39.000 0.059 0.000 1.036 88 F HN 0.247 8.550 8.300 0.004 0.000 0.510 89 I N -0.424 120.195 120.570 0.083 0.000 2.163 89 I HA -0.324 nan 4.170 nan 0.000 0.240 89 I C 0.208 176.352 176.117 0.046 0.000 1.081 89 I CA 3.417 64.751 61.300 0.057 0.000 1.353 89 I CB 0.312 38.318 38.000 0.010 0.000 1.054 89 I HN -0.161 8.384 8.210 0.012 -0.327 0.407 90 L N -1.819 119.420 121.223 0.027 0.000 2.375 90 L HA 0.022 nan 4.340 nan 0.000 0.271 90 L C -1.144 175.733 176.870 0.011 0.000 1.107 90 L CA -0.182 54.649 54.840 -0.015 0.000 0.806 90 L CB 0.266 42.302 42.059 -0.039 0.000 1.146 90 L HN -0.091 8.160 8.230 0.035 0.000 0.447 91 K N -1.274 119.121 120.400 -0.009 0.000 2.306 91 K HA 0.286 nan 4.320 nan 0.000 0.236 91 K C -0.868 175.710 176.600 -0.037 0.000 1.013 91 K CA -2.633 53.678 56.287 0.040 0.000 0.857 91 K CB 2.511 35.064 32.500 0.089 0.000 1.214 91 K HN -0.108 8.123 8.250 -0.032 0.000 0.449 92 H N 1.885 120.976 119.070 0.035 0.000 3.008 92 H HA 0.110 nan 4.556 nan 0.000 0.268 92 H C 0.103 175.436 175.328 0.007 0.000 1.323 92 H CA 0.246 56.296 56.048 0.004 0.000 1.401 92 H CB -1.237 28.519 29.762 -0.011 0.000 1.556 92 H HN 0.339 9.296 8.280 0.321 -0.484 0.502 93 T N -1.739 112.856 114.554 0.070 0.000 3.044 93 T HA 0.147 nan 4.350 nan 0.000 0.250 93 T C -0.380 174.353 174.700 0.055 0.000 1.081 93 T CA -0.162 61.972 62.100 0.057 0.000 1.040 93 T CB 0.541 69.425 68.868 0.026 0.000 0.962 93 T HN -0.203 8.050 8.240 0.022 0.000 0.506 94 G N 0.710 109.541 108.800 0.053 0.000 2.320 94 G HA2 0.142 nan 3.960 nan 0.000 0.296 94 G HA3 0.142 nan 3.960 nan 0.000 0.296 94 G C -3.542 171.381 174.900 0.040 0.000 1.306 94 G CA -0.480 44.650 45.100 0.049 0.000 0.836 94 G HN -0.708 7.612 8.290 0.051 0.000 0.517 95 P HA -0.070 nan 4.420 nan 0.000 0.267 95 P C -0.263 177.043 177.300 0.011 0.000 1.200 95 P CA 0.536 63.654 63.100 0.029 0.000 0.772 95 P CB -0.130 31.587 31.700 0.028 0.000 0.855 96 G N 1.200 110.002 108.800 0.004 0.000 2.217 96 G HA2 -0.478 nan 3.960 nan 0.000 0.246 96 G HA3 -0.478 nan 3.960 nan 0.000 0.246 96 G C -0.334 174.541 174.900 -0.040 0.000 0.990 96 G CA 0.102 45.196 45.100 -0.011 0.000 0.627 96 G HN 0.667 8.965 8.290 0.015 0.000 0.522 97 I N 2.916 123.450 120.570 -0.059 0.000 2.588 97 I HA 0.087 nan 4.170 nan 0.000 0.283 97 I C -1.669 174.288 176.117 -0.268 0.000 1.119 97 I CA 0.158 61.372 61.300 -0.143 0.000 1.419 97 I CB -0.322 37.607 38.000 -0.119 0.000 1.394 97 I HN -0.716 7.395 8.210 -0.029 0.082 0.562 98 L N 8.181 129.130 121.223 -0.455 0.000 2.305 98 L HA 0.675 nan 4.340 nan 0.000 0.284 98 L C -2.390 173.970 176.870 -0.850 0.000 1.013 98 L CA -1.217 53.218 54.840 -0.674 0.000 0.819 98 L CB 2.555 44.046 42.059 -0.946 0.000 1.227 98 L HN 0.366 8.318 8.230 -0.463 0.000 0.417 99 S N 4.774 120.017 115.700 -0.762 0.000 2.599 99 S HA 0.761 nan 4.470 nan 0.000 0.287 99 S C -1.897 172.640 174.600 -0.104 0.000 1.105 99 S CA -1.997 55.880 58.200 -0.538 0.000 0.899 99 S CB 2.688 65.370 63.200 -0.862 0.000 1.100 99 S HN 0.563 8.403 8.310 -0.785 0.000 0.482 100 M N 2.844 122.654 119.600 0.350 0.000 2.180 100 M HA 0.302 nan 4.480 nan 0.000 0.358 100 M C -1.128 175.534 176.300 0.605 0.000 1.233 100 M CA -2.353 53.225 55.300 0.464 0.000 1.114 100 M CB 0.725 33.504 32.600 0.298 0.000 1.594 100 M HN 0.447 8.954 8.290 0.362 0.000 0.467 101 A N 3.982 127.122 122.820 0.532 0.000 2.271 101 A HA 0.197 nan 4.320 nan 0.000 0.288 101 A C -2.192 175.612 177.584 0.368 0.000 1.094 101 A CA -0.862 51.456 52.037 0.470 0.000 0.828 101 A CB 0.983 20.146 19.000 0.272 0.000 1.091 101 A HN 0.403 8.715 8.150 0.439 0.101 0.493 102 N N -4.014 114.884 118.700 0.330 0.000 3.179 102 N HA 0.063 nan 4.740 nan 0.000 0.250 102 N C -1.711 173.883 175.510 0.139 0.000 1.507 102 N CA -0.463 52.695 53.050 0.180 0.000 0.883 102 N CB 1.417 39.977 38.487 0.121 0.000 1.435 102 N HN -0.156 8.426 8.380 0.337 0.000 0.532 103 A N -1.160 121.702 122.820 0.071 0.000 2.985 103 A HA 0.221 nan 4.320 nan 0.000 0.303 103 A C -0.338 177.265 177.584 0.032 0.000 1.048 103 A CA -0.762 51.307 52.037 0.053 0.000 1.016 103 A CB 0.575 19.594 19.000 0.032 0.000 1.118 103 A HN 0.220 8.397 8.150 0.046 0.000 0.529 104 G N 0.131 108.948 108.800 0.027 0.000 2.483 104 G HA2 -0.184 nan 3.960 nan 0.000 0.521 104 G HA3 -0.184 nan 3.960 nan 0.000 0.521 104 G C -3.245 171.650 174.900 -0.008 0.000 1.278 104 G CA -0.537 44.564 45.100 0.002 0.000 0.965 104 G HN -0.462 8.037 8.290 0.041 -0.185 0.504 105 P HA -0.057 nan 4.420 nan 0.000 0.275 105 P C -0.666 176.641 177.300 0.011 0.000 1.228 105 P CA -0.333 62.779 63.100 0.020 0.000 0.786 105 P CB 0.101 31.819 31.700 0.030 0.000 0.927 106 N N -0.701 118.001 118.700 0.003 0.000 2.721 106 N HA -0.454 nan 4.740 nan 0.000 0.249 106 N C -0.273 175.206 175.510 -0.052 0.000 1.072 106 N CA 1.772 54.803 53.050 -0.032 0.000 0.710 106 N CB -1.402 37.087 38.487 0.003 0.000 0.993 106 N HN 0.303 9.166 8.380 0.028 -0.466 0.547 107 T N -7.796 106.715 114.554 -0.071 0.000 3.380 107 T HA 0.224 nan 4.350 nan 0.000 0.289 107 T C -0.275 174.365 174.700 -0.099 0.000 1.012 107 T CA -1.646 60.420 62.100 -0.056 0.000 0.944 107 T CB 0.240 69.099 68.868 -0.014 0.000 1.172 107 T HN -0.114 8.068 8.240 -0.069 0.016 0.502 108 N N 2.383 120.924 118.700 -0.266 0.000 2.513 108 N HA 0.028 nan 4.740 nan 0.000 0.268 108 N C -0.630 174.766 175.510 -0.191 0.000 1.180 108 N CA 1.393 54.232 53.050 -0.353 0.000 0.948 108 N CB 1.274 39.220 38.487 -0.902 0.000 1.083 108 N HN -0.633 7.532 8.380 -0.358 0.000 0.455 109 G N 2.131 110.949 108.800 0.031 0.000 2.710 109 G HA2 0.296 nan 3.960 nan 0.000 0.198 109 G HA3 0.296 nan 3.960 nan 0.000 0.198 109 G C -1.417 173.643 174.900 0.268 0.000 1.797 109 G CA 0.262 45.455 45.100 0.155 0.000 0.759 109 G HN 0.506 8.828 8.290 0.054 0.000 0.808 110 S N -1.155 114.681 115.700 0.227 0.000 2.687 110 S HA 0.051 nan 4.470 nan 0.000 0.247 110 S C 0.032 174.946 174.600 0.524 0.000 1.050 110 S CA 0.365 58.822 58.200 0.429 0.000 1.063 110 S CB 1.971 65.459 63.200 0.479 0.000 1.039 110 S HN 0.188 8.569 8.310 0.118 0.000 0.580 111 Q N 1.722 121.698 119.800 0.293 0.000 2.327 111 Q HA 0.381 nan 4.340 nan 0.000 0.254 111 Q C -0.769 175.425 176.000 0.323 0.000 0.952 111 Q CA 0.410 56.329 55.803 0.193 0.000 0.884 111 Q CB 1.243 30.040 28.738 0.099 0.000 1.224 111 Q HN -0.311 8.073 8.270 0.192 0.000 0.422 112 F N -1.345 118.793 119.950 0.312 0.000 2.650 112 F HA 1.012 nan 4.527 nan 0.000 0.320 112 F C -2.542 173.470 175.800 0.354 0.000 1.091 112 F CA -2.646 55.559 58.000 0.342 0.000 0.962 112 F CB 3.511 42.733 39.000 0.371 0.000 1.363 112 F HN 0.055 8.017 8.300 -0.564 0.000 0.482 113 F N -5.768 114.281 119.950 0.165 0.000 2.601 113 F HA 0.841 nan 4.527 nan 0.000 0.309 113 F C -2.546 173.337 175.800 0.139 0.000 1.089 113 F CA -2.117 55.908 58.000 0.043 0.000 0.940 113 F CB 3.285 42.214 39.000 -0.119 0.000 1.273 113 F HN 0.605 8.985 8.300 0.133 0.000 0.450 114 I N 0.335 121.088 120.570 0.306 0.000 2.339 114 I HA 0.478 nan 4.170 nan 0.000 0.290 114 I C -0.605 175.587 176.117 0.125 0.000 0.994 114 I CA -1.756 59.642 61.300 0.164 0.000 1.191 114 I CB 1.798 39.964 38.000 0.276 0.000 1.343 114 I HN 0.610 9.035 8.210 0.358 0.000 0.458 115 C N 8.975 128.307 119.300 0.052 0.000 2.644 115 C HA 0.166 nan 4.460 nan 0.000 0.417 115 C C 1.084 176.096 174.990 0.035 0.000 1.304 115 C CA 0.619 59.668 59.018 0.052 0.000 2.035 115 C CB -0.212 27.564 27.740 0.061 0.000 2.673 115 C HN 0.664 8.875 8.230 -0.032 0.000 0.602 116 T N -2.063 112.511 114.554 0.034 0.000 3.200 116 T HA 0.319 nan 4.350 nan 0.000 0.284 116 T C -1.139 173.605 174.700 0.074 0.000 1.009 116 T CA -0.689 61.438 62.100 0.046 0.000 0.907 116 T CB -0.131 68.761 68.868 0.040 0.000 1.120 116 T HN 0.807 8.947 8.240 0.018 0.111 0.534 117 A N 0.681 123.556 122.820 0.092 0.000 2.564 117 A HA 0.213 nan 4.320 nan 0.000 0.291 117 A C -2.667 174.985 177.584 0.112 0.000 1.102 117 A CA -0.693 51.417 52.037 0.121 0.000 0.660 117 A CB 2.130 21.244 19.000 0.190 0.000 1.283 117 A HN -0.671 7.463 8.150 0.080 0.064 0.430 118 K N -0.016 120.457 120.400 0.122 0.000 2.312 118 K HA -0.020 nan 4.320 nan 0.000 0.287 118 K C -0.445 176.213 176.600 0.096 0.000 1.062 118 K CA 0.174 56.525 56.287 0.107 0.000 0.934 118 K CB 0.045 32.614 32.500 0.113 0.000 1.027 118 K HN 0.164 8.496 8.250 0.137 0.000 0.478 119 T N 4.371 118.898 114.554 -0.045 0.000 3.444 119 T HA 0.353 nan 4.350 nan 0.000 0.265 119 T C 1.006 175.463 174.700 -0.405 0.000 1.537 119 T CA -1.720 60.089 62.100 -0.485 0.000 1.530 119 T CB 0.141 68.597 68.868 -0.687 0.000 0.958 119 T HN 0.288 8.537 8.240 0.014 0.000 0.684 120 E N 2.322 122.517 120.200 -0.009 0.000 2.219 120 E HA -0.282 nan 4.350 nan 0.000 0.198 120 E C 1.274 177.937 176.600 0.105 0.000 0.998 120 E CA 2.701 59.152 56.400 0.086 0.000 0.818 120 E CB -1.286 28.509 29.700 0.159 0.000 0.741 120 E HN 0.775 9.200 8.360 0.108 0.000 0.477 121 W N -2.959 118.358 121.300 0.028 0.000 2.538 121 W HA -0.119 nan 4.660 nan 0.000 0.254 121 W C 0.556 177.078 176.519 0.005 0.000 1.249 121 W CA 0.476 57.824 57.345 0.006 0.000 1.253 121 W CB -0.833 28.616 29.460 -0.017 0.000 1.130 121 W HN -0.554 8.001 8.180 0.640 0.009 0.618 122 L N -2.377 118.639 121.223 -0.346 0.000 2.477 122 L HA -0.085 nan 4.340 nan 0.000 0.220 122 L C 0.132 176.959 176.870 -0.072 0.000 1.106 122 L CA 0.164 54.827 54.840 -0.295 0.000 0.851 122 L CB -0.285 41.333 42.059 -0.735 0.000 0.994 122 L HN -0.168 7.680 8.230 -0.501 0.081 0.462 123 D N -0.131 120.275 120.400 0.009 0.000 2.533 123 D HA -0.164 nan 4.640 nan 0.000 0.236 123 D C 0.933 177.245 176.300 0.021 0.000 1.137 123 D CA 2.223 56.331 54.000 0.180 0.000 0.867 123 D CB -0.169 40.728 40.800 0.162 0.000 1.170 123 D HN -0.664 7.533 8.370 -0.037 0.151 0.474 124 G N 1.726 110.481 108.800 -0.076 0.000 2.205 124 G HA2 -0.399 nan 3.960 nan 0.000 0.261 124 G HA3 -0.399 nan 3.960 nan 0.000 0.261 124 G C -0.076 174.322 174.900 -0.838 0.000 0.980 124 G CA 1.333 46.085 45.100 -0.580 0.000 0.632 124 G HN 0.596 8.971 8.290 0.140 0.000 0.533 125 K N -1.642 118.571 120.400 -0.313 0.000 2.412 125 K HA 0.203 nan 4.320 nan 0.000 0.202 125 K C -0.957 175.516 176.600 -0.212 0.000 1.102 125 K CA -0.075 56.050 56.287 -0.271 0.000 1.027 125 K CB 2.370 34.774 32.500 -0.160 0.000 0.931 125 K HN -0.130 7.891 8.250 -0.061 0.192 0.557 126 H N -2.654 116.681 119.070 0.441 0.000 2.759 126 H HA 0.193 nan 4.556 nan 0.000 0.354 126 H C -0.970 174.708 175.328 0.583 0.000 1.074 126 H CA -0.832 55.531 56.048 0.525 0.000 1.226 126 H CB 3.070 33.187 29.762 0.592 0.000 1.648 126 H HN -0.708 7.868 8.280 0.493 0.000 0.529 127 V N 4.501 124.686 119.914 0.451 0.000 2.572 127 V HA -0.030 nan 4.120 nan 0.000 0.291 127 V C -0.676 175.560 176.094 0.237 0.000 1.039 127 V CA 0.660 63.082 62.300 0.204 0.000 1.055 127 V CB 0.179 31.992 31.823 -0.017 0.000 0.969 127 V HN 0.667 9.080 8.190 0.373 0.000 0.482 128 V N 5.512 125.487 119.914 0.102 0.000 2.509 128 V HA 0.424 nan 4.120 nan 0.000 0.284 128 V C -0.123 176.046 176.094 0.125 0.000 1.047 128 V CA 0.234 62.501 62.300 -0.055 0.000 0.952 128 V CB 0.269 31.955 31.823 -0.228 0.000 0.988 128 V HN 0.296 8.544 8.190 0.097 0.000 0.469 129 F N 0.837 120.733 119.950 -0.091 0.000 2.936 129 F HA 0.529 nan 4.527 nan 0.000 0.334 129 F C -1.774 173.873 175.800 -0.256 0.000 1.170 129 F CA -1.726 56.240 58.000 -0.056 0.000 1.104 129 F CB 2.108 41.058 39.000 -0.084 0.000 1.216 129 F HN 0.421 8.372 8.300 -0.582 0.000 0.518 130 G N -0.855 107.416 108.800 -0.883 0.000 2.506 130 G HA2 0.395 nan 3.960 nan 0.000 0.292 130 G HA3 0.395 nan 3.960 nan 0.000 0.292 130 G C -3.359 171.064 174.900 -0.796 0.000 1.425 130 G CA 0.655 45.035 45.100 -1.199 0.000 0.788 130 G HN -0.751 7.121 8.290 -0.697 0.000 0.490 131 K N -3.593 116.443 120.400 -0.606 0.000 2.532 131 K HA 0.699 nan 4.320 nan 0.000 0.265 131 K C -1.084 175.444 176.600 -0.120 0.000 0.948 131 K CA -1.754 54.402 56.287 -0.217 0.000 0.842 131 K CB 4.030 36.533 32.500 0.005 0.000 1.392 131 K HN -0.019 7.808 8.250 -0.704 0.000 0.436 132 V N 2.452 122.327 119.914 -0.064 0.000 2.673 132 V HA -0.176 nan 4.120 nan 0.000 0.303 132 V C -0.451 175.556 176.094 -0.146 0.000 1.046 132 V CA 1.849 64.046 62.300 -0.172 0.000 1.126 132 V CB -0.520 31.211 31.823 -0.153 0.000 0.934 132 V HN 0.557 8.600 8.190 -0.049 0.118 0.487 133 K N 6.327 126.612 120.400 -0.191 0.000 2.267 133 K HA 0.172 nan 4.320 nan 0.000 0.213 133 K C 0.276 176.807 176.600 -0.116 0.000 1.060 133 K CA 0.165 56.382 56.287 -0.118 0.000 0.935 133 K CB 2.010 34.447 32.500 -0.106 0.000 1.096 133 K HN 0.833 8.902 8.250 -0.302 0.000 0.468 134 E N -2.233 117.875 120.200 -0.152 0.000 2.227 134 E HA 0.202 nan 4.350 nan 0.000 0.268 134 E C -0.901 175.607 176.600 -0.152 0.000 0.907 134 E CA -0.798 55.530 56.400 -0.120 0.000 0.786 134 E CB 2.164 31.806 29.700 -0.098 0.000 1.191 134 E HN -0.567 7.670 8.360 -0.204 0.000 0.411 135 G N 2.832 111.567 108.800 -0.108 0.000 2.138 135 G HA2 -0.252 nan 3.960 nan 0.000 0.193 135 G HA3 -0.252 nan 3.960 nan 0.000 0.193 135 G C 0.115 174.963 174.900 -0.088 0.000 0.998 135 G CA 0.778 45.818 45.100 -0.100 0.000 0.668 135 G HN 0.402 8.644 8.290 -0.081 0.000 0.516 136 M N -0.428 119.128 119.600 -0.074 0.000 2.254 136 M HA -0.065 nan 4.480 nan 0.000 0.265 136 M C 0.089 176.371 176.300 -0.030 0.000 1.066 136 M CA 1.143 56.411 55.300 -0.053 0.000 1.123 136 M CB -0.384 32.192 32.600 -0.041 0.000 1.388 136 M HN 0.020 8.270 8.290 -0.068 0.000 0.425 137 N N -1.670 117.016 118.700 -0.025 0.000 2.453 137 N HA -0.202 nan 4.740 nan 0.000 0.183 137 N C 2.273 177.780 175.510 -0.006 0.000 1.041 137 N CA 2.948 55.990 53.050 -0.013 0.000 0.900 137 N CB -0.884 37.597 38.487 -0.010 0.000 0.961 137 N HN 0.438 8.800 8.380 -0.030 0.000 0.443 138 I N 0.095 120.659 120.570 -0.009 0.000 2.353 138 I HA -0.231 nan 4.170 nan 0.000 0.248 138 I C 1.711 177.828 176.117 -0.000 0.000 1.119 138 I CA 2.144 63.448 61.300 0.006 0.000 1.417 138 I CB -1.020 36.985 38.000 0.008 0.000 1.078 138 I HN -0.239 7.819 8.210 -0.022 0.138 0.421 139 V N 0.912 120.817 119.914 -0.015 0.000 2.358 139 V HA -0.479 nan 4.120 nan 0.000 0.246 139 V C 2.101 178.185 176.094 -0.016 0.000 1.047 139 V CA 4.643 66.931 62.300 -0.021 0.000 1.035 139 V CB -0.854 30.968 31.823 -0.002 0.000 0.658 139 V HN -0.351 7.736 8.190 -0.024 0.089 0.452 140 E N -1.076 119.119 120.200 -0.009 0.000 2.038 140 E HA -0.411 nan 4.350 nan 0.000 0.195 140 E C 2.609 179.198 176.600 -0.018 0.000 1.000 140 E CA 3.060 59.453 56.400 -0.010 0.000 0.803 140 E CB -0.161 29.534 29.700 -0.008 0.000 0.750 140 E HN 0.162 8.516 8.360 -0.010 0.000 0.448 141 A N -0.844 121.972 122.820 -0.007 0.000 1.948 141 A HA -0.271 nan 4.320 nan 0.000 0.220 141 A C 2.383 179.974 177.584 0.011 0.000 1.177 141 A CA 2.877 54.911 52.037 -0.005 0.000 0.636 141 A CB -0.815 18.213 19.000 0.046 0.000 0.815 141 A HN 0.081 8.124 8.150 0.000 0.107 0.449 142 M N -2.237 117.398 119.600 0.059 0.000 2.202 142 M HA -0.434 nan 4.480 nan 0.000 0.262 142 M C 2.277 178.607 176.300 0.051 0.000 1.063 142 M CA 3.761 59.133 55.300 0.121 0.000 1.097 142 M CB -0.291 32.291 32.600 -0.030 0.000 1.382 142 M HN -0.418 7.791 8.290 0.029 0.099 0.413 143 E N -0.956 119.228 120.200 -0.026 0.000 2.160 143 E HA -0.403 nan 4.350 nan 0.000 0.195 143 E C 1.975 178.515 176.600 -0.099 0.000 0.991 143 E CA 2.904 59.282 56.400 -0.037 0.000 0.810 143 E CB -0.565 29.118 29.700 -0.029 0.000 0.742 143 E HN -0.079 8.135 8.360 -0.027 0.131 0.466 144 R N -0.399 119.956 120.500 -0.243 0.000 2.241 144 R HA -0.188 nan 4.340 nan 0.000 0.224 144 R C 1.405 177.407 176.300 -0.497 0.000 1.101 144 R CA 2.268 58.124 56.100 -0.405 0.000 0.995 144 R CB -0.488 29.470 30.300 -0.569 0.000 0.870 144 R HN -0.549 7.547 8.270 -0.236 0.032 0.463 145 F N -2.158 117.794 119.950 0.003 0.000 2.660 145 F HA 0.216 nan 4.527 nan 0.000 0.302 145 F C -0.529 175.281 175.800 0.017 0.000 1.103 145 F CA -0.546 57.461 58.000 0.011 0.000 1.340 145 F CB -0.146 38.859 39.000 0.009 0.000 1.048 145 F HN -0.305 7.717 8.300 -0.201 0.157 0.551 146 G N -1.407 107.444 108.800 0.085 0.000 2.938 146 G HA2 0.690 nan 3.960 nan 0.000 0.258 146 G HA3 0.690 nan 3.960 nan 0.000 0.258 146 G C -1.831 173.099 174.900 0.051 0.000 1.356 146 G CA -1.554 43.593 45.100 0.078 0.000 1.052 146 G HN -0.227 8.002 8.290 0.012 0.068 0.550 147 S N -3.033 112.698 115.700 0.052 0.000 2.656 147 S HA 0.272 nan 4.470 nan 0.000 0.273 147 S C 1.039 175.668 174.600 0.047 0.000 1.168 147 S CA -1.298 56.927 58.200 0.042 0.000 0.817 147 S CB 2.189 65.415 63.200 0.042 0.000 1.146 147 S HN -0.096 8.249 8.310 0.058 0.000 0.475 148 R N 2.079 122.601 120.500 0.037 0.000 2.119 148 R HA -0.265 nan 4.340 nan 0.000 0.246 148 R C 0.070 176.395 176.300 0.043 0.000 1.146 148 R CA 2.791 58.913 56.100 0.037 0.000 0.962 148 R CB -0.599 29.712 30.300 0.017 0.000 0.863 148 R HN 0.799 9.086 8.270 0.028 0.000 0.442 149 N N -6.077 112.646 118.700 0.039 0.000 2.336 149 N HA -0.011 nan 4.740 nan 0.000 0.189 149 N C 0.061 175.603 175.510 0.054 0.000 1.113 149 N CA -0.094 52.981 53.050 0.041 0.000 0.858 149 N CB -0.171 38.336 38.487 0.032 0.000 0.970 149 N HN -0.329 8.052 8.380 0.036 0.020 0.471 150 G N -1.245 107.591 108.800 0.059 0.000 2.284 150 G HA2 -0.397 nan 3.960 nan 0.000 0.216 150 G HA3 -0.397 nan 3.960 nan 0.000 0.216 150 G C -0.709 174.226 174.900 0.058 0.000 1.009 150 G CA -0.369 44.765 45.100 0.056 0.000 0.625 150 G HN -0.067 8.068 8.290 0.059 0.190 0.501 151 K N 3.997 124.434 120.400 0.062 0.000 2.484 151 K HA -0.133 nan 4.320 nan 0.000 0.280 151 K C -0.920 175.728 176.600 0.079 0.000 1.013 151 K CA 0.981 57.310 56.287 0.071 0.000 1.029 151 K CB 0.692 33.228 32.500 0.061 0.000 0.902 151 K HN -0.456 8.029 8.250 0.057 -0.201 0.481 152 T N -0.919 113.692 114.554 0.095 0.000 2.929 152 T HA 0.423 nan 4.350 nan 0.000 0.284 152 T C 0.746 175.515 174.700 0.115 0.000 1.014 152 T CA -2.213 59.958 62.100 0.117 0.000 1.051 152 T CB 1.427 70.377 68.868 0.136 0.000 1.028 152 T HN 0.179 8.478 8.240 0.098 0.000 0.485 153 S N -0.425 115.363 115.700 0.147 0.000 2.501 153 S HA -0.018 nan 4.470 nan 0.000 0.220 153 S C 0.084 174.750 174.600 0.110 0.000 0.997 153 S CA 1.445 59.724 58.200 0.132 0.000 0.919 153 S CB 0.862 64.161 63.200 0.164 0.000 0.778 153 S HN 0.719 9.046 8.310 0.200 0.103 0.523 154 K N 0.137 120.592 120.400 0.091 0.000 2.480 154 K HA 0.330 nan 4.320 nan 0.000 0.258 154 K C -2.247 174.347 176.600 -0.010 0.000 0.990 154 K CA -1.749 54.535 56.287 -0.006 0.000 0.857 154 K CB 2.908 35.312 32.500 -0.160 0.000 1.384 154 K HN -0.618 7.662 8.250 0.120 0.041 0.446 155 K N 2.436 122.820 120.400 -0.027 0.000 2.312 155 K HA 0.047 nan 4.320 nan 0.000 0.287 155 K C -1.104 175.494 176.600 -0.003 0.000 1.062 155 K CA -0.650 55.642 56.287 0.009 0.000 0.934 155 K CB 0.403 32.904 32.500 0.002 0.000 1.027 155 K HN 0.221 8.767 8.250 -0.048 -0.325 0.478 156 I N 6.264 126.878 120.570 0.073 0.000 2.354 156 I HA 0.483 nan 4.170 nan 0.000 0.286 156 I C -1.151 175.105 176.117 0.232 0.000 1.007 156 I CA -2.078 59.282 61.300 0.100 0.000 1.167 156 I CB -0.188 37.887 38.000 0.125 0.000 1.320 156 I HN 0.344 8.628 8.210 0.124 0.000 0.458 157 T N 3.878 118.534 114.554 0.169 0.000 2.940 157 T HA 0.757 nan 4.350 nan 0.000 0.288 157 T C -0.461 174.346 174.700 0.178 0.000 1.033 157 T CA -2.785 59.411 62.100 0.161 0.000 1.033 157 T CB 2.667 71.581 68.868 0.075 0.000 1.079 157 T HN 0.834 9.134 8.240 0.099 0.000 0.496 158 I N 2.218 122.835 120.570 0.078 0.000 2.260 158 I HA 0.117 nan 4.170 nan 0.000 0.297 158 I C -0.221 175.894 176.117 -0.003 0.000 1.143 158 I CA -0.293 60.987 61.300 -0.033 0.000 1.271 158 I CB -1.083 36.707 38.000 -0.350 0.000 1.461 158 I HN 0.698 8.926 8.210 0.030 0.000 0.530 159 A N 9.334 132.190 122.820 0.060 0.000 1.902 159 A HA -0.202 nan 4.320 nan 0.000 0.217 159 A C -0.411 177.205 177.584 0.053 0.000 1.181 159 A CA 2.411 54.481 52.037 0.056 0.000 0.623 159 A CB 0.230 19.277 19.000 0.077 0.000 0.818 159 A HN 0.733 8.944 8.150 0.101 0.000 0.443 160 D N -5.334 115.117 120.400 0.085 0.000 2.609 160 D HA 0.286 nan 4.640 nan 0.000 0.239 160 D C -2.602 173.715 176.300 0.028 0.000 1.229 160 D CA -0.688 53.363 54.000 0.085 0.000 0.808 160 D CB 3.281 44.200 40.800 0.198 0.000 1.448 160 D HN -0.687 7.757 8.370 0.123 0.000 0.433 161 C N -3.303 115.896 119.300 -0.168 0.000 3.285 161 C HA 1.051 nan 4.460 nan 0.000 0.325 161 C C -1.873 172.731 174.990 -0.643 0.000 1.304 161 C CA -3.254 55.455 59.018 -0.515 0.000 1.319 161 C CB 4.199 31.862 27.740 -0.128 0.000 1.640 161 C HN 0.392 8.552 8.230 -0.118 0.000 0.477 162 G N -1.685 106.519 108.800 -0.993 0.000 2.427 162 G HA2 0.175 nan 3.960 nan 0.000 0.306 162 G HA3 0.175 nan 3.960 nan 0.000 0.306 162 G C -3.698 171.098 174.900 -0.173 0.000 1.280 162 G CA 0.611 45.475 45.100 -0.392 0.000 0.837 162 G HN -0.326 7.145 8.290 -1.365 0.000 0.482 163 Q N -0.752 119.085 119.800 0.060 0.000 2.245 163 Q HA 0.605 nan 4.340 nan 0.000 0.256 163 Q C -0.637 175.502 176.000 0.231 0.000 0.942 163 Q CA -1.334 54.544 55.803 0.126 0.000 0.896 163 Q CB 1.742 30.516 28.738 0.060 0.000 1.272 163 Q HN -0.114 8.206 8.270 0.083 0.000 0.442 164 L N 5.491 126.848 121.223 0.223 0.000 2.349 164 L HA 0.257 nan 4.340 nan 0.000 0.200 164 L C -0.226 176.697 176.870 0.088 0.000 1.064 164 L CA 1.092 56.032 54.840 0.166 0.000 0.821 164 L CB 1.741 43.888 42.059 0.148 0.000 1.027 164 L HN 0.794 9.136 8.230 0.187 0.000 0.476 165 E N 0.000 120.247 120.200 0.078 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.430 56.400 0.050 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 8.416 8.360 0.094 0.000 0.440