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 2qqd_1_F DATA FIRST_RESID 14 DATA SEQUENCE LPNTVSLVAG SSEGETPLNA FDGALLNAGI GNVALIRISS IMPPEAEIVP DATA SEQUENCE LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL CGLIMEYEGK DATA SEQUENCE CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL GCAFAAAALW DATA SEQUENCE YK 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.949 176.870 0.131 0.000 1.165 14 L CA 0.000 54.921 54.840 0.135 0.000 0.813 14 L CB 0.000 42.095 42.059 0.059 0.000 0.961 15 P HA 0.124 nan 4.420 nan 0.000 0.267 15 P C -0.427 176.724 177.300 -0.249 0.000 1.200 15 P CA -0.115 62.636 63.100 -0.581 0.000 0.772 15 P CB 0.397 31.821 31.700 -0.461 0.000 0.855 16 N N -0.584 117.967 118.700 -0.249 0.000 2.160 16 N HA 0.049 4.789 4.740 0.000 0.000 0.226 16 N C -0.714 174.765 175.510 -0.052 0.000 1.256 16 N CA -0.157 52.844 53.050 -0.082 0.000 0.890 16 N CB 0.142 38.619 38.487 -0.017 0.000 1.116 16 N HN 0.408 nan 8.380 nan 0.000 0.517 17 T N -2.830 111.683 114.554 -0.070 0.000 2.903 17 T HA 0.655 5.005 4.350 0.000 0.000 0.299 17 T C -1.147 173.563 174.700 0.017 0.000 1.093 17 T CA -0.820 61.282 62.100 0.003 0.000 1.002 17 T CB 2.101 71.002 68.868 0.054 0.000 1.127 17 T HN -0.030 nan 8.240 nan 0.000 0.488 18 V N 1.166 121.101 119.914 0.035 0.000 2.760 18 V HA 0.792 4.912 4.120 0.000 0.000 0.309 18 V C -1.238 174.883 176.094 0.044 0.000 1.077 18 V CA -0.314 62.012 62.300 0.043 0.000 0.910 18 V CB 2.255 34.101 31.823 0.037 0.000 1.008 18 V HN 1.198 nan 8.190 nan 0.000 0.424 19 S N 7.140 122.867 115.700 0.046 0.000 2.561 19 S HA 0.652 5.122 4.470 0.000 0.000 0.303 19 S C -0.811 173.804 174.600 0.025 0.000 1.110 19 S CA -0.542 57.678 58.200 0.034 0.000 1.034 19 S CB 1.466 64.685 63.200 0.031 0.000 1.010 19 S HN 0.704 nan 8.310 nan 0.000 0.482 20 L N 3.903 125.135 121.223 0.016 0.000 2.260 20 L HA 0.645 4.985 4.340 0.000 0.000 0.289 20 L C -0.044 176.827 176.870 0.001 0.000 1.057 20 L CA -0.717 54.125 54.840 0.004 0.000 0.811 20 L CB 0.683 42.743 42.059 0.002 0.000 1.184 20 L HN 0.481 nan 8.230 nan 0.000 0.429 21 V N 0.734 120.643 119.914 -0.008 0.000 3.074 21 V HA 1.054 5.174 4.120 0.000 0.000 0.314 21 V C -0.452 175.634 176.094 -0.014 0.000 1.117 21 V CA -0.579 61.725 62.300 0.007 0.000 1.014 21 V CB 1.911 33.756 31.823 0.038 0.000 1.057 21 V HN 0.849 nan 8.190 nan 0.000 0.438 22 A N 0.713 123.549 122.820 0.027 0.000 2.604 22 A HA 1.049 5.369 4.320 0.000 0.000 0.295 22 A C -0.258 177.379 177.584 0.089 0.000 1.067 22 A CA -0.067 51.993 52.037 0.038 0.000 0.683 22 A CB 1.503 20.505 19.000 0.003 0.000 1.281 22 A HN 2.464 nan 8.150 nan 0.000 0.407 23 G N -0.497 108.383 108.800 0.134 0.000 2.576 23 G HA2 0.814 4.774 3.960 0.000 0.000 0.290 23 G HA3 0.814 4.774 3.960 0.000 0.000 0.290 23 G C -0.769 174.162 174.900 0.051 0.000 1.442 23 G CA 0.347 45.490 45.100 0.073 0.000 0.792 23 G HN 2.095 nan 8.290 nan 0.000 0.491 24 S N -1.596 114.096 115.700 -0.014 0.000 2.607 24 S HA 0.913 5.383 4.470 0.000 0.000 0.273 24 S C -0.735 173.742 174.600 -0.205 0.000 1.148 24 S CA -0.053 58.072 58.200 -0.124 0.000 0.833 24 S CB 1.890 65.065 63.200 -0.042 0.000 1.130 24 S HN 2.125 nan 8.310 nan 0.000 0.470 25 S N -0.048 115.397 115.700 -0.425 0.000 2.597 25 S HA 0.441 4.911 4.470 0.000 0.000 0.274 25 S C -1.863 172.572 174.600 -0.274 0.000 1.132 25 S CA -0.620 57.425 58.200 -0.259 0.000 0.835 25 S CB 1.384 64.487 63.200 -0.161 0.000 1.092 25 S HN 0.755 nan 8.310 nan 0.000 0.457 26 E N 0.492 120.658 120.200 -0.058 0.000 2.322 26 E HA 0.713 5.063 4.350 0.000 0.000 0.257 26 E C 0.287 176.876 176.600 -0.019 0.000 1.155 26 E CA -0.331 56.079 56.400 0.017 0.000 0.936 26 E CB 1.418 31.172 29.700 0.089 0.000 1.130 26 E HN 0.923 nan 8.360 nan 0.000 0.465 27 G N -0.065 108.735 108.800 0.001 0.000 2.616 27 G HA2 0.153 4.113 3.960 0.000 0.000 0.294 27 G HA3 0.153 4.113 3.960 0.000 0.000 0.294 27 G C -0.095 174.807 174.900 0.004 0.000 1.489 27 G CA -0.514 44.581 45.100 -0.008 0.000 0.836 27 G HN 0.360 nan 8.290 nan 0.000 0.527 28 E N -0.803 119.397 120.200 0.000 0.000 2.216 28 E HA 0.025 4.375 4.350 0.000 0.000 0.192 28 E C 1.267 177.870 176.600 0.005 0.000 0.988 28 E CA 1.400 57.802 56.400 0.004 0.000 0.834 28 E CB 0.235 29.935 29.700 -0.000 0.000 0.772 28 E HN 0.610 nan 8.360 nan 0.000 0.479 29 T N -3.076 111.479 114.554 0.002 0.000 2.916 29 T HA 0.263 4.613 4.350 0.000 0.000 0.292 29 T C -2.489 172.214 174.700 0.006 0.000 1.055 29 T CA -2.251 59.850 62.100 0.002 0.000 1.009 29 T CB 2.110 70.975 68.868 -0.005 0.000 1.118 29 T HN -0.359 nan 8.240 nan 0.000 0.497 30 P HA -0.090 nan 4.420 nan 0.000 0.216 30 P C 1.636 178.941 177.300 0.009 0.000 1.153 30 P CA 0.462 63.573 63.100 0.019 0.000 0.858 30 P CB 0.018 31.728 31.700 0.017 0.000 0.789 31 L N -0.511 120.701 121.223 -0.018 0.000 2.093 31 L HA -0.086 4.254 4.340 0.000 0.000 0.208 31 L C 1.732 178.615 176.870 0.021 0.000 1.085 31 L CA 1.926 56.752 54.840 -0.025 0.000 0.755 31 L CB -1.352 40.677 42.059 -0.051 0.000 0.904 31 L HN -0.082 nan 8.230 nan 0.000 0.435 32 N N -0.133 118.566 118.700 -0.002 0.000 2.244 32 N HA -0.083 4.657 4.740 0.000 0.000 0.183 32 N C 1.764 177.255 175.510 -0.031 0.000 1.016 32 N CA 1.281 54.321 53.050 -0.017 0.000 0.866 32 N CB -0.133 38.342 38.487 -0.020 0.000 0.980 32 N HN 0.510 nan 8.380 nan 0.000 0.430 33 A N 0.732 123.544 122.820 -0.014 0.000 1.897 33 A HA -0.094 4.226 4.320 0.000 0.000 0.215 33 A C 2.058 179.601 177.584 -0.068 0.000 1.181 33 A CA 0.709 52.723 52.037 -0.040 0.000 0.620 33 A CB -0.875 18.119 19.000 -0.011 0.000 0.821 33 A HN 0.268 nan 8.150 nan 0.000 0.443 34 F N 1.277 121.108 119.950 -0.198 0.000 2.102 34 F HA -0.206 4.322 4.527 0.001 0.000 0.298 34 F C 1.896 177.483 175.800 -0.355 0.000 1.105 34 F CA 2.251 60.065 58.000 -0.310 0.000 1.239 34 F CB -0.343 38.425 39.000 -0.386 0.000 0.991 34 F HN 0.356 nan 8.300 nan 0.000 0.474 35 D N -0.222 120.095 120.400 -0.138 0.000 2.123 35 D HA -0.137 4.503 4.640 0.000 0.000 0.196 35 D C 2.423 178.542 176.300 -0.300 0.000 0.992 35 D CA 1.645 55.504 54.000 -0.235 0.000 0.833 35 D CB -0.812 39.933 40.800 -0.092 0.000 0.954 35 D HN 0.360 nan 8.370 nan 0.000 0.455 36 G N -0.252 108.414 108.800 -0.224 0.000 2.422 36 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 36 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 36 G C 1.658 176.407 174.900 -0.251 0.000 1.140 36 G CA 0.920 45.902 45.100 -0.196 0.000 0.775 36 G HN 0.421 nan 8.290 nan 0.000 0.545 37 A N 0.614 123.225 122.820 -0.347 0.000 1.929 37 A HA 0.189 4.509 4.320 0.000 0.000 0.216 37 A C 2.385 179.688 177.584 -0.467 0.000 1.176 37 A CA 0.873 52.700 52.037 -0.350 0.000 0.628 37 A CB -0.296 18.496 19.000 -0.347 0.000 0.816 37 A HN 0.317 nan 8.150 nan 0.000 0.444 38 L N -0.620 120.134 121.223 -0.782 0.000 2.017 38 L HA -0.189 4.151 4.340 0.000 0.000 0.208 38 L C 2.606 179.242 176.870 -0.389 0.000 1.073 38 L CA 1.248 55.606 54.840 -0.802 0.000 0.745 38 L CB -0.865 40.638 42.059 -0.928 0.000 0.894 38 L HN 0.378 nan 8.230 nan 0.000 0.432 39 L N -0.009 121.028 121.223 -0.310 0.000 2.012 39 L HA -0.270 4.070 4.340 0.000 0.000 0.210 39 L C 2.577 179.364 176.870 -0.140 0.000 1.073 39 L CA 1.527 56.252 54.840 -0.191 0.000 0.748 39 L CB -0.730 41.235 42.059 -0.158 0.000 0.891 39 L HN 0.453 nan 8.230 nan 0.000 0.431 40 N N 0.418 119.036 118.700 -0.138 0.000 2.205 40 N HA -0.185 4.555 4.740 0.000 0.000 0.186 40 N C 1.668 177.147 175.510 -0.051 0.000 1.015 40 N CA 1.432 54.433 53.050 -0.081 0.000 0.862 40 N CB 0.171 38.615 38.487 -0.072 0.000 0.986 40 N HN 0.342 nan 8.380 nan 0.000 0.429 41 A N -0.342 122.446 122.820 -0.054 0.000 2.119 41 A HA 0.271 4.591 4.320 0.000 0.000 0.216 41 A C 1.520 179.097 177.584 -0.012 0.000 1.152 41 A CA 1.241 53.285 52.037 0.011 0.000 0.708 41 A CB -0.298 18.778 19.000 0.128 0.000 0.805 41 A HN 0.496 nan 8.150 nan 0.000 0.460 42 G N -0.767 108.000 108.800 -0.055 0.000 2.168 42 G HA2 -0.172 3.788 3.960 0.000 0.000 0.197 42 G HA3 -0.172 3.788 3.960 0.000 0.000 0.197 42 G C 0.370 175.221 174.900 -0.081 0.000 0.997 42 G CA 0.112 45.177 45.100 -0.058 0.000 0.658 42 G HN 1.211 nan 8.290 nan 0.000 0.513 43 I N -2.611 117.894 120.570 -0.109 0.000 3.241 43 I HA 0.587 4.757 4.170 0.000 0.000 0.333 43 I C 1.260 177.265 176.117 -0.187 0.000 1.534 43 I CA 0.038 61.257 61.300 -0.134 0.000 0.979 43 I CB 0.356 38.295 38.000 -0.101 0.000 1.497 43 I HN 0.016 nan 8.210 nan 0.000 0.530 44 G N 1.458 110.149 108.800 -0.181 0.000 2.572 44 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 44 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 44 G C 0.735 175.547 174.900 -0.147 0.000 1.133 44 G CA 0.158 45.140 45.100 -0.197 0.000 0.791 44 G HN 0.415 nan 8.290 nan 0.000 0.538 45 N N 0.442 119.068 118.700 -0.123 0.000 2.380 45 N HA 0.213 4.953 4.740 0.000 0.000 0.255 45 N C -0.315 175.138 175.510 -0.096 0.000 1.158 45 N CA 0.068 53.060 53.050 -0.097 0.000 0.878 45 N CB 1.409 39.848 38.487 -0.080 0.000 1.138 45 N HN 0.286 nan 8.380 nan 0.000 0.509 46 V N -3.457 116.392 119.914 -0.108 0.000 3.114 46 V HA 0.909 5.029 4.120 0.000 0.000 0.308 46 V C -0.552 175.501 176.094 -0.067 0.000 1.168 46 V CA -1.471 60.770 62.300 -0.098 0.000 1.015 46 V CB 1.575 33.308 31.823 -0.151 0.000 1.050 46 V HN 0.021 nan 8.190 nan 0.000 0.433 47 A N 3.403 126.207 122.820 -0.027 0.000 2.290 47 A HA 0.822 5.142 4.320 0.000 0.000 0.310 47 A C -0.380 177.230 177.584 0.044 0.000 1.202 47 A CA -0.635 51.408 52.037 0.010 0.000 0.837 47 A CB 0.343 19.362 19.000 0.031 0.000 1.139 47 A HN 0.964 nan 8.150 nan 0.000 0.509 48 L N 3.396 124.663 121.223 0.073 0.000 2.292 48 L HA 0.368 4.708 4.340 0.000 0.000 0.284 48 L C -0.486 176.507 176.870 0.205 0.000 1.065 48 L CA -0.540 54.392 54.840 0.153 0.000 0.806 48 L CB 1.083 43.256 42.059 0.191 0.000 1.175 48 L HN 0.500 nan 8.230 nan 0.000 0.431 49 I N 4.160 124.855 120.570 0.207 0.000 2.337 49 I HA 0.256 4.426 4.170 0.000 0.000 0.285 49 I C 0.419 176.657 176.117 0.202 0.000 1.041 49 I CA -0.298 61.111 61.300 0.181 0.000 1.199 49 I CB 1.078 39.169 38.000 0.153 0.000 1.370 49 I HN 0.662 nan 8.210 nan 0.000 0.470 50 R N 7.148 127.769 120.500 0.202 0.000 2.489 50 R HA 0.387 4.727 4.340 0.000 0.000 0.287 50 R C -0.317 176.006 176.300 0.038 0.000 1.053 50 R CA 0.061 56.219 56.100 0.097 0.000 1.036 50 R CB 0.560 30.833 30.300 -0.044 0.000 0.966 50 R HN 0.693 nan 8.270 nan 0.000 0.432 51 I N -0.482 120.100 120.570 0.020 0.000 3.067 51 I HA 0.472 4.642 4.170 0.000 0.000 0.312 51 I C -0.091 176.019 176.117 -0.012 0.000 1.073 51 I CA -1.065 60.248 61.300 0.022 0.000 1.016 51 I CB 1.984 40.016 38.000 0.053 0.000 1.227 51 I HN 0.394 nan 8.210 nan 0.000 0.456 52 S N 0.937 116.636 115.700 -0.001 0.000 2.608 52 S HA 0.168 4.638 4.470 0.000 0.000 0.261 52 S C 0.612 175.215 174.600 0.005 0.000 1.314 52 S CA -0.187 58.008 58.200 -0.009 0.000 0.992 52 S CB 0.562 63.760 63.200 -0.003 0.000 0.935 52 S HN 0.803 nan 8.310 nan 0.000 0.564 53 S N 2.878 118.580 115.700 0.004 0.000 4.183 53 S HA 0.372 4.842 4.470 0.000 0.000 0.195 53 S C -0.302 174.323 174.600 0.041 0.000 1.421 53 S CA -0.500 57.712 58.200 0.022 0.000 0.920 53 S CB -0.993 62.218 63.200 0.018 0.000 1.525 53 S HN 0.439 nan 8.310 nan 0.000 0.447 54 I N 3.192 123.790 120.570 0.048 0.000 2.569 54 I HA 0.462 4.632 4.170 0.000 0.000 0.290 54 I C -0.173 175.984 176.117 0.068 0.000 1.088 54 I CA -1.034 60.306 61.300 0.066 0.000 1.047 54 I CB 2.116 40.151 38.000 0.059 0.000 1.237 54 I HN 0.657 nan 8.210 nan 0.000 0.421 55 M N 5.870 125.519 119.600 0.082 0.000 2.602 55 M HA 0.739 5.219 4.480 0.000 0.000 0.312 55 M C -2.859 173.479 176.300 0.062 0.000 1.181 55 M CA -1.835 53.503 55.300 0.063 0.000 0.910 55 M CB 1.974 34.611 32.600 0.061 0.000 1.723 55 M HN 0.067 nan 8.290 nan 0.000 0.459 56 P HA 0.239 nan 4.420 nan 0.000 0.268 56 P C -2.551 174.765 177.300 0.027 0.000 1.208 56 P CA -0.427 62.690 63.100 0.029 0.000 0.777 56 P CB -0.481 31.225 31.700 0.011 0.000 0.875 57 P HA -0.018 nan 4.420 nan 0.000 0.265 57 P C -0.045 177.256 177.300 0.001 0.000 1.193 57 P CA 0.648 63.745 63.100 -0.004 0.000 0.765 57 P CB -0.012 31.669 31.700 -0.031 0.000 0.823 58 E N -0.775 119.428 120.200 0.006 0.000 2.971 58 E HA -0.259 4.091 4.350 0.000 0.000 0.278 58 E C -0.007 176.599 176.600 0.010 0.000 1.009 58 E CA 0.343 56.747 56.400 0.007 0.000 0.862 58 E CB -1.580 28.119 29.700 -0.002 0.000 1.436 58 E HN 0.629 nan 8.360 nan 0.000 0.434 59 A N 1.465 124.294 122.820 0.014 0.000 2.511 59 A HA 0.144 4.464 4.320 0.000 0.000 0.242 59 A C 0.356 177.949 177.584 0.016 0.000 1.069 59 A CA 0.258 52.300 52.037 0.008 0.000 0.763 59 A CB 0.339 19.344 19.000 0.008 0.000 1.001 59 A HN 0.278 nan 8.150 nan 0.000 0.498 60 E N 2.182 122.390 120.200 0.014 0.000 2.259 60 E HA 0.362 4.712 4.350 0.000 0.000 0.281 60 E C -0.786 175.828 176.600 0.024 0.000 1.027 60 E CA -0.358 56.053 56.400 0.019 0.000 0.838 60 E CB 0.471 30.183 29.700 0.020 0.000 1.066 60 E HN 0.591 nan 8.360 nan 0.000 0.401 61 I N 5.982 126.567 120.570 0.023 0.000 2.379 61 I HA 0.107 4.277 4.170 0.000 0.000 0.290 61 I C 0.074 176.207 176.117 0.026 0.000 1.063 61 I CA -0.342 60.973 61.300 0.025 0.000 1.351 61 I CB 0.379 38.390 38.000 0.020 0.000 1.410 61 I HN 0.287 nan 8.210 nan 0.000 0.505 62 V N 4.617 124.550 119.914 0.032 0.000 3.141 62 V HA 0.694 4.814 4.120 0.000 0.000 0.312 62 V C -2.818 173.296 176.094 0.032 0.000 1.157 62 V CA -2.591 59.730 62.300 0.034 0.000 1.041 62 V CB 1.588 33.439 31.823 0.046 0.000 1.071 62 V HN 0.389 nan 8.190 nan 0.000 0.441 63 P HA 0.292 nan 4.420 nan 0.000 0.271 63 P C -0.385 176.930 177.300 0.026 0.000 1.218 63 P CA -0.300 62.814 63.100 0.022 0.000 0.780 63 P CB 0.368 32.079 31.700 0.019 0.000 0.901 64 L N 5.561 126.792 121.223 0.014 0.000 2.640 64 L HA 0.056 4.396 4.340 0.000 0.000 0.280 64 L C -1.796 175.076 176.870 0.004 0.000 1.229 64 L CA -0.262 54.579 54.840 0.002 0.000 0.919 64 L CB -0.718 41.330 42.059 -0.017 0.000 1.168 64 L HN 0.365 nan 8.230 nan 0.000 0.496 65 P HA 0.118 nan 4.420 nan 0.000 0.279 65 P C -1.459 175.832 177.300 -0.016 0.000 1.276 65 P CA -0.803 62.318 63.100 0.036 0.000 0.801 65 P CB 0.568 32.347 31.700 0.132 0.000 1.127 66 K N 1.234 121.642 120.400 0.013 0.000 2.262 66 K HA 0.246 4.566 4.320 0.000 0.000 0.288 66 K C -0.224 176.358 176.600 -0.031 0.000 1.090 66 K CA -0.293 55.986 56.287 -0.012 0.000 0.918 66 K CB -0.733 31.775 32.500 0.014 0.000 1.139 66 K HN 0.343 nan 8.250 nan 0.000 0.462 67 L N 5.919 127.060 121.223 -0.138 0.000 2.395 67 L HA 0.313 4.653 4.340 0.000 0.000 0.269 67 L C -1.806 174.995 176.870 -0.116 0.000 1.133 67 L CA -2.240 52.451 54.840 -0.249 0.000 0.812 67 L CB 0.441 42.218 42.059 -0.469 0.000 1.125 67 L HN 0.527 nan 8.230 nan 0.000 0.452 68 P HA 0.092 nan 4.420 nan 0.000 0.269 68 P C -0.298 176.983 177.300 -0.032 0.000 1.209 68 P CA -0.271 62.838 63.100 0.015 0.000 0.776 68 P CB 0.430 32.193 31.700 0.104 0.000 0.876 69 M N 2.061 121.650 119.600 -0.018 0.000 2.284 69 M HA 0.076 4.556 4.480 0.000 0.000 0.351 69 M C 1.441 177.730 176.300 -0.018 0.000 1.443 69 M CA 1.203 56.486 55.300 -0.028 0.000 1.031 69 M CB -0.721 31.869 32.600 -0.018 0.000 1.893 69 M HN 0.864 nan 8.290 nan 0.000 0.456 70 G N 2.835 111.616 108.800 -0.033 0.000 2.148 70 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 70 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 70 G C 0.338 175.238 174.900 0.001 0.000 0.981 70 G CA 0.275 45.366 45.100 -0.015 0.000 0.670 70 G HN 1.091 nan 8.290 nan 0.000 0.528 71 A N -0.541 122.268 122.820 -0.018 0.000 2.466 71 A HA 0.621 4.941 4.320 0.000 0.000 0.238 71 A C 0.306 177.909 177.584 0.032 0.000 1.074 71 A CA 0.234 52.286 52.037 0.024 0.000 0.774 71 A CB 0.345 19.300 19.000 -0.076 0.000 1.015 71 A HN 0.891 nan 8.150 nan 0.000 0.498 72 L N 2.431 123.736 121.223 0.137 0.000 2.259 72 L HA 0.350 4.690 4.340 0.000 0.000 0.288 72 L C -0.290 176.726 176.870 0.242 0.000 1.051 72 L CA 0.258 55.188 54.840 0.151 0.000 0.824 72 L CB 0.974 43.128 42.059 0.157 0.000 1.206 72 L HN 0.363 nan 8.230 nan 0.000 0.429 73 V N 5.808 125.814 119.914 0.152 0.000 2.347 73 V HA 0.385 4.505 4.120 0.000 0.000 0.280 73 V C -2.121 174.103 176.094 0.216 0.000 1.021 73 V CA -1.865 60.552 62.300 0.195 0.000 0.847 73 V CB 1.465 33.275 31.823 -0.021 0.000 0.990 73 V HN 0.540 nan 8.190 nan 0.000 0.444 74 P HA 0.242 nan 4.420 nan 0.000 0.266 74 P C -0.432 176.978 177.300 0.184 0.000 1.215 74 P CA 0.415 63.632 63.100 0.196 0.000 0.763 74 P CB 0.319 32.124 31.700 0.174 0.000 0.806 75 T N 2.230 116.907 114.554 0.206 0.000 2.921 75 T HA 0.629 4.979 4.350 0.000 0.000 0.297 75 T C -0.627 174.213 174.700 0.233 0.000 1.013 75 T CA -0.534 61.712 62.100 0.242 0.000 0.990 75 T CB 1.737 70.807 68.868 0.337 0.000 1.023 75 T HN 0.217 nan 8.240 nan 0.000 0.447 76 A N 3.225 126.139 122.820 0.157 0.000 2.274 76 A HA 0.850 5.170 4.320 0.000 0.000 0.309 76 A C -0.917 176.744 177.584 0.128 0.000 1.226 76 A CA -0.545 51.528 52.037 0.060 0.000 0.853 76 A CB 0.031 19.053 19.000 0.037 0.000 1.146 76 A HN 0.924 nan 8.150 nan 0.000 0.518 77 Y N -0.364 119.968 120.300 0.054 0.000 2.689 77 Y HA 0.798 5.348 4.550 0.000 0.000 0.333 77 Y C -0.170 175.756 175.900 0.043 0.000 1.208 77 Y CA -0.973 57.116 58.100 -0.020 0.000 1.055 77 Y CB 0.712 39.179 38.460 0.011 0.000 1.304 77 Y HN 0.974 nan 8.280 nan 0.000 0.455 78 G N 0.423 109.369 108.800 0.243 0.000 2.659 78 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 78 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 78 G C -2.288 172.801 174.900 0.315 0.000 1.369 78 G CA -0.833 44.374 45.100 0.179 0.000 0.937 78 G HN 1.263 nan 8.290 nan 0.000 0.485 79 Y N -0.613 119.842 120.300 0.259 0.000 2.670 79 Y HA 0.831 5.381 4.550 -0.000 0.000 0.334 79 Y C -1.492 174.506 175.900 0.164 0.000 1.185 79 Y CA -1.754 56.520 58.100 0.290 0.000 1.053 79 Y CB 1.758 40.574 38.460 0.593 0.000 1.298 79 Y HN 0.754 nan 8.280 nan 0.000 0.459 80 I N 2.323 123.052 120.570 0.265 0.000 2.722 80 I HA 0.619 4.789 4.170 0.000 0.000 0.292 80 I C -2.055 174.204 176.117 0.236 0.000 1.267 80 I CA -0.935 60.434 61.300 0.115 0.000 1.036 80 I CB 1.808 39.805 38.000 -0.005 0.000 1.281 80 I HN 0.743 nan 8.210 nan 0.000 0.423 81 I N 5.854 126.547 120.570 0.206 0.000 2.474 81 I HA 0.500 4.670 4.170 0.000 0.000 0.294 81 I C -0.483 175.696 176.117 0.104 0.000 1.005 81 I CA -0.506 60.896 61.300 0.169 0.000 1.113 81 I CB 2.067 40.181 38.000 0.190 0.000 1.289 81 I HN 0.520 nan 8.210 nan 0.000 0.436 82 S N 3.341 119.097 115.700 0.094 0.000 2.548 82 S HA 0.329 4.799 4.470 0.000 0.000 0.276 82 S C -0.478 174.165 174.600 0.072 0.000 1.129 82 S CA -0.706 57.539 58.200 0.075 0.000 0.931 82 S CB 1.321 64.566 63.200 0.075 0.000 1.068 82 S HN 0.751 nan 8.310 nan 0.000 0.480 83 D N 2.873 123.306 120.400 0.055 0.000 2.440 83 D HA 0.108 4.748 4.640 0.000 0.000 0.216 83 D C -0.049 176.275 176.300 0.040 0.000 1.150 83 D CA -0.025 54.003 54.000 0.048 0.000 0.832 83 D CB 0.073 40.896 40.800 0.037 0.000 0.992 83 D HN 0.258 nan 8.370 nan 0.000 0.502 84 V N 3.686 123.624 119.914 0.041 0.000 2.356 84 V HA 0.225 4.345 4.120 0.000 0.000 0.258 84 V C -1.915 174.198 176.094 0.031 0.000 1.065 84 V CA -1.383 60.936 62.300 0.031 0.000 0.935 84 V CB 0.601 32.441 31.823 0.028 0.000 1.061 84 V HN 0.086 nan 8.190 nan 0.000 0.484 85 P HA 0.034 nan 4.420 nan 0.000 0.267 85 P C 1.043 178.349 177.300 0.010 0.000 1.201 85 P CA 1.262 64.373 63.100 0.018 0.000 0.775 85 P CB 0.760 32.468 31.700 0.014 0.000 0.854 86 G N 0.789 109.589 108.800 -0.001 0.000 2.189 86 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 86 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 86 G C 0.179 175.077 174.900 -0.003 0.000 0.975 86 G CA 0.594 45.689 45.100 -0.008 0.000 0.644 86 G HN 0.751 nan 8.290 nan 0.000 0.537 87 E N 0.748 120.954 120.200 0.009 0.000 2.301 87 E HA 0.516 4.866 4.350 0.000 0.000 0.275 87 E C -0.291 176.322 176.600 0.021 0.000 1.030 87 E CA -0.185 56.226 56.400 0.019 0.000 0.852 87 E CB 0.523 30.241 29.700 0.030 0.000 1.060 87 E HN 0.096 nan 8.360 nan 0.000 0.401 88 T N 5.662 120.230 114.554 0.023 0.000 2.743 88 T HA 0.381 4.731 4.350 0.000 0.000 0.292 88 T C 0.009 174.741 174.700 0.053 0.000 0.972 88 T CA -0.513 61.605 62.100 0.030 0.000 0.967 88 T CB -0.021 68.860 68.868 0.021 0.000 0.926 88 T HN 0.419 nan 8.240 nan 0.000 0.459 89 I N -0.148 120.471 120.570 0.082 0.000 2.693 89 I HA 0.907 5.077 4.170 0.000 0.000 0.303 89 I C -0.384 175.785 176.117 0.088 0.000 1.025 89 I CA -0.776 60.571 61.300 0.080 0.000 1.086 89 I CB 2.297 40.355 38.000 0.096 0.000 1.268 89 I HN 0.385 nan 8.210 nan 0.000 0.440 90 S N 2.142 117.876 115.700 0.056 0.000 2.579 90 S HA 0.898 5.368 4.470 0.000 0.000 0.272 90 S C -1.001 173.610 174.600 0.019 0.000 1.141 90 S CA -0.671 57.566 58.200 0.060 0.000 0.843 90 S CB 2.019 65.266 63.200 0.078 0.000 1.122 90 S HN 1.032 nan 8.310 nan 0.000 0.468 91 A N 0.847 123.689 122.820 0.037 0.000 2.455 91 A HA 0.946 5.266 4.320 0.000 0.000 0.300 91 A C -0.912 176.691 177.584 0.032 0.000 1.040 91 A CA -0.548 51.493 52.037 0.007 0.000 0.697 91 A CB 1.414 20.425 19.000 0.018 0.000 1.265 91 A HN 1.267 nan 8.150 nan 0.000 0.407 92 A N 1.117 123.970 122.820 0.054 0.000 2.498 92 A HA 0.882 5.202 4.320 0.000 0.000 0.298 92 A C -1.301 176.308 177.584 0.041 0.000 1.075 92 A CA -0.407 51.668 52.037 0.062 0.000 0.714 92 A CB 1.244 20.315 19.000 0.119 0.000 1.299 92 A HN 1.836 nan 8.150 nan 0.000 0.407 93 I N 0.787 121.366 120.570 0.015 0.000 2.686 93 I HA 0.695 4.865 4.170 0.000 0.000 0.295 93 I C -0.273 175.851 176.117 0.012 0.000 1.114 93 I CA 0.209 61.513 61.300 0.006 0.000 1.038 93 I CB 2.392 40.373 38.000 -0.031 0.000 1.238 93 I HN 0.889 nan 8.210 nan 0.000 0.420 94 S N 5.976 121.687 115.700 0.018 0.000 2.548 94 S HA 0.828 5.298 4.470 0.000 0.000 0.286 94 S C -1.371 173.242 174.600 0.022 0.000 1.098 94 S CA -0.747 57.460 58.200 0.012 0.000 0.930 94 S CB 1.810 65.013 63.200 0.006 0.000 1.070 94 S HN 0.832 nan 8.310 nan 0.000 0.480 95 V N 1.350 121.274 119.914 0.016 0.000 2.483 95 V HA 0.842 4.962 4.120 0.000 0.000 0.297 95 V C -0.428 175.675 176.094 0.014 0.000 1.027 95 V CA -0.412 61.908 62.300 0.034 0.000 0.855 95 V CB 1.080 32.923 31.823 0.034 0.000 0.995 95 V HN 1.464 nan 8.190 nan 0.000 0.424 96 A N 7.918 130.764 122.820 0.043 0.000 2.287 96 A HA 0.829 5.149 4.320 0.000 0.000 0.317 96 A C -0.580 177.040 177.584 0.059 0.000 1.220 96 A CA -0.587 51.413 52.037 -0.061 0.000 0.835 96 A CB 0.597 19.506 19.000 -0.153 0.000 1.180 96 A HN 0.851 nan 8.150 nan 0.000 0.500 97 I N 4.823 125.377 120.570 -0.027 0.000 2.359 97 I HA 0.349 4.519 4.170 0.000 0.000 0.294 97 I C -2.038 174.180 176.117 0.169 0.000 0.987 97 I CA -2.242 59.124 61.300 0.110 0.000 1.225 97 I CB 2.319 40.347 38.000 0.046 0.000 1.366 97 I HN 0.484 nan 8.210 nan 0.000 0.466 98 P HA 0.165 nan 4.420 nan 0.000 0.277 98 P C -0.201 177.188 177.300 0.148 0.000 1.240 98 P CA -0.511 62.843 63.100 0.423 0.000 0.798 98 P CB 1.863 33.696 31.700 0.221 0.000 0.979 99 K N 1.290 121.767 120.400 0.128 0.000 2.001 99 K HA -0.091 4.229 4.320 0.000 0.000 0.208 99 K C 0.762 177.357 176.600 -0.008 0.000 1.048 99 K CA 1.210 57.524 56.287 0.046 0.000 0.932 99 K CB -0.788 31.742 32.500 0.049 0.000 0.715 99 K HN 0.474 nan 8.250 nan 0.000 0.437 100 D N 0.927 121.293 120.400 -0.057 0.000 2.349 100 D HA -0.052 4.588 4.640 0.000 0.000 0.266 100 D C 0.183 176.407 176.300 -0.128 0.000 1.293 100 D CA 0.163 54.091 54.000 -0.120 0.000 0.926 100 D CB 0.638 41.307 40.800 -0.219 0.000 1.090 100 D HN -0.028 nan 8.370 nan 0.000 0.502 101 K N 1.795 122.146 120.400 -0.081 0.000 2.442 101 K HA -0.086 4.234 4.320 0.000 0.000 0.198 101 K C 1.707 178.255 176.600 -0.088 0.000 1.044 101 K CA 0.439 56.687 56.287 -0.065 0.000 0.948 101 K CB -0.244 32.233 32.500 -0.039 0.000 0.762 101 K HN 0.456 nan 8.250 nan 0.000 0.472 102 S N -0.232 115.392 115.700 -0.125 0.000 2.527 102 S HA 0.073 4.543 4.470 0.000 0.000 0.222 102 S C 0.998 175.486 174.600 -0.188 0.000 0.985 102 S CA -0.204 57.919 58.200 -0.128 0.000 0.921 102 S CB -0.202 62.926 63.200 -0.120 0.000 0.772 102 S HN 0.082 nan 8.310 nan 0.000 0.529 103 L N 2.375 123.415 121.223 -0.306 0.000 2.399 103 L HA 0.406 4.746 4.340 0.000 0.000 0.266 103 L C 1.016 177.742 176.870 -0.240 0.000 1.114 103 L CA -1.271 53.271 54.840 -0.496 0.000 0.804 103 L CB 0.677 42.049 42.059 -1.145 0.000 1.146 103 L HN 0.402 nan 8.230 nan 0.000 0.451 104 C N 0.164 119.404 119.300 -0.100 0.000 2.639 104 C HA 0.671 5.131 4.460 0.000 0.000 0.360 104 C C 0.879 175.984 174.990 0.192 0.000 1.351 104 C CA -0.773 58.294 59.018 0.080 0.000 2.408 104 C CB -0.059 27.768 27.740 0.145 0.000 2.517 104 C HN 0.858 nan 8.230 nan 0.000 0.696 105 G N 0.050 108.962 108.800 0.187 0.000 2.451 105 G HA2 0.549 4.509 3.960 0.000 0.000 0.303 105 G HA3 0.549 4.509 3.960 0.000 0.000 0.303 105 G C -1.278 173.780 174.900 0.263 0.000 1.166 105 G CA -0.535 44.718 45.100 0.255 0.000 0.884 105 G HN 0.947 nan 8.290 nan 0.000 0.514 106 L N 0.991 122.416 121.223 0.337 0.000 2.322 106 L HA 0.680 5.020 4.340 0.000 0.000 0.281 106 L C -0.548 176.422 176.870 0.167 0.000 1.014 106 L CA -0.790 54.200 54.840 0.251 0.000 0.815 106 L CB 1.414 43.680 42.059 0.345 0.000 1.247 106 L HN 0.408 nan 8.230 nan 0.000 0.421 107 I N 5.465 126.099 120.570 0.105 0.000 2.493 107 I HA 0.507 4.677 4.170 0.000 0.000 0.298 107 I C -0.493 175.657 176.117 0.054 0.000 0.998 107 I CA -0.553 60.790 61.300 0.072 0.000 1.137 107 I CB 1.812 39.846 38.000 0.057 0.000 1.310 107 I HN 0.465 nan 8.210 nan 0.000 0.445 108 M N 5.587 125.215 119.600 0.046 0.000 2.457 108 M HA 0.405 4.885 4.480 0.000 0.000 0.300 108 M C -0.763 175.562 176.300 0.043 0.000 1.141 108 M CA -0.575 54.750 55.300 0.041 0.000 0.901 108 M CB 2.258 34.883 32.600 0.042 0.000 1.687 108 M HN 0.546 nan 8.290 nan 0.000 0.449 109 E N 2.847 123.076 120.200 0.048 0.000 2.288 109 E HA 0.557 4.907 4.350 0.000 0.000 0.268 109 E C -2.294 174.377 176.600 0.118 0.000 0.885 109 E CA -0.414 56.017 56.400 0.052 0.000 0.767 109 E CB 3.057 32.761 29.700 0.007 0.000 1.220 109 E HN 0.631 nan 8.360 nan 0.000 0.427 110 Y N 1.651 121.935 120.300 -0.026 0.000 2.513 110 Y HA 0.354 4.904 4.550 -0.000 0.000 0.340 110 Y C -1.664 174.227 175.900 -0.016 0.000 1.055 110 Y CA -0.611 57.475 58.100 -0.022 0.000 1.020 110 Y CB 1.418 39.868 38.460 -0.017 0.000 1.301 110 Y HN 0.636 nan 8.280 nan 0.000 0.453 111 E N 3.905 123.527 120.200 -0.963 0.000 2.366 111 E HA 0.782 5.132 4.350 0.000 0.000 0.278 111 E C -1.294 174.806 176.600 -0.833 0.000 0.923 111 E CA -0.823 55.181 56.400 -0.660 0.000 0.761 111 E CB 2.187 31.708 29.700 -0.299 0.000 1.231 111 E HN 1.015 nan 8.360 nan 0.000 0.443 112 G N 0.981 109.523 108.800 -0.430 0.000 2.441 112 G HA2 0.311 4.271 3.960 0.000 0.000 0.294 112 G HA3 0.311 4.271 3.960 0.000 0.000 0.294 112 G C -1.448 173.420 174.900 -0.052 0.000 1.393 112 G CA -1.014 43.950 45.100 -0.226 0.000 0.796 112 G HN 0.281 nan 8.290 nan 0.000 0.494 113 K N 0.567 120.967 120.400 -0.001 0.000 2.187 113 K HA 0.461 4.781 4.320 0.000 0.000 0.242 113 K C 0.023 176.654 176.600 0.051 0.000 1.179 113 K CA -0.217 56.086 56.287 0.027 0.000 1.097 113 K CB -0.367 32.147 32.500 0.024 0.000 1.634 113 K HN 0.726 nan 8.250 nan 0.000 0.335 114 C N -2.072 117.268 119.300 0.067 0.000 3.292 114 C HA 0.628 5.088 4.460 0.000 0.000 0.369 114 C C 0.224 175.258 174.990 0.073 0.000 1.664 114 C CA -1.164 57.902 59.018 0.079 0.000 1.204 114 C CB 1.018 28.831 27.740 0.121 0.000 1.978 114 C HN 0.542 nan 8.230 nan 0.000 0.435 115 S N 0.341 116.080 115.700 0.066 0.000 2.652 115 S HA 0.303 4.773 4.470 0.000 0.000 0.270 115 S C 0.811 175.451 174.600 0.066 0.000 1.243 115 S CA -0.005 58.227 58.200 0.055 0.000 0.999 115 S CB 1.008 64.230 63.200 0.037 0.000 0.973 115 S HN 1.098 nan 8.310 nan 0.000 0.544 116 K N 1.048 121.481 120.400 0.055 0.000 2.063 116 K HA -0.181 4.139 4.320 0.000 0.000 0.208 116 K C 2.097 178.725 176.600 0.048 0.000 1.048 116 K CA 1.622 57.942 56.287 0.056 0.000 0.928 116 K CB -0.307 32.219 32.500 0.043 0.000 0.713 116 K HN 0.724 nan 8.250 nan 0.000 0.442 117 K N 0.286 120.706 120.400 0.034 0.000 2.057 117 K HA -0.150 4.170 4.320 0.000 0.000 0.207 117 K C 1.857 178.467 176.600 0.017 0.000 1.049 117 K CA 1.533 57.833 56.287 0.021 0.000 0.931 117 K CB 0.122 32.630 32.500 0.013 0.000 0.714 117 K HN 0.141 nan 8.250 nan 0.000 0.440 118 E N 0.183 120.399 120.200 0.028 0.000 2.107 118 E HA -0.121 4.229 4.350 0.000 0.000 0.191 118 E C 1.944 178.554 176.600 0.015 0.000 0.982 118 E CA 1.065 57.475 56.400 0.016 0.000 0.809 118 E CB -0.213 29.508 29.700 0.034 0.000 0.756 118 E HN 0.405 nan 8.360 nan 0.000 0.459 119 A N 1.341 124.222 122.820 0.101 0.000 1.902 119 A HA -0.225 4.095 4.320 0.000 0.000 0.217 119 A C 2.141 179.778 177.584 0.089 0.000 1.181 119 A CA 1.800 53.964 52.037 0.211 0.000 0.623 119 A CB -0.460 18.701 19.000 0.267 0.000 0.818 119 A HN 0.277 nan 8.150 nan 0.000 0.443 120 E N -0.306 119.924 120.200 0.049 0.000 2.106 120 E HA -0.191 4.159 4.350 0.000 0.000 0.192 120 E C 2.083 178.668 176.600 -0.025 0.000 0.984 120 E CA 1.270 57.680 56.400 0.017 0.000 0.806 120 E CB -0.106 29.603 29.700 0.016 0.000 0.750 120 E HN 0.607 nan 8.360 nan 0.000 0.458 121 K N -0.200 120.176 120.400 -0.040 0.000 2.057 121 K HA -0.125 4.195 4.320 0.000 0.000 0.207 121 K C 1.959 178.494 176.600 -0.108 0.000 1.049 121 K CA 1.752 58.002 56.287 -0.061 0.000 0.931 121 K CB -0.055 32.412 32.500 -0.054 0.000 0.714 121 K HN 0.084 nan 8.250 nan 0.000 0.440 122 T N 0.777 115.220 114.554 -0.184 0.000 2.701 122 T HA -0.129 4.221 4.350 0.000 0.000 0.263 122 T C 1.765 176.316 174.700 -0.248 0.000 1.040 122 T CA 1.304 63.211 62.100 -0.322 0.000 1.147 122 T CB -0.264 68.156 68.868 -0.747 0.000 0.865 122 T HN 0.084 nan 8.240 nan 0.000 0.426 123 V N 1.524 121.338 119.914 -0.167 0.000 2.469 123 V HA -0.181 3.939 4.120 0.000 0.000 0.251 123 V C 2.501 178.572 176.094 -0.038 0.000 1.064 123 V CA 1.735 64.008 62.300 -0.044 0.000 1.066 123 V CB -0.430 31.423 31.823 0.049 0.000 0.667 123 V HN 0.386 nan 8.190 nan 0.000 0.461 124 R N -0.445 120.025 120.500 -0.050 0.000 2.090 124 R HA -0.136 4.204 4.340 0.000 0.000 0.228 124 R C 2.250 178.519 176.300 -0.050 0.000 1.110 124 R CA 1.464 57.537 56.100 -0.044 0.000 0.973 124 R CB -0.230 30.043 30.300 -0.044 0.000 0.869 124 R HN 0.520 nan 8.270 nan 0.000 0.440 125 E N 0.978 121.140 120.200 -0.065 0.000 2.152 125 E HA -0.109 4.241 4.350 0.000 0.000 0.192 125 E C 1.779 178.353 176.600 -0.043 0.000 0.983 125 E CA 1.289 57.655 56.400 -0.057 0.000 0.818 125 E CB 0.003 29.660 29.700 -0.073 0.000 0.758 125 E HN 0.200 nan 8.360 nan 0.000 0.467 126 M N -0.339 119.232 119.600 -0.048 0.000 2.159 126 M HA -0.084 4.396 4.480 0.000 0.000 0.263 126 M C 2.261 178.567 176.300 0.010 0.000 1.063 126 M CA 1.580 56.866 55.300 -0.022 0.000 1.110 126 M CB -0.200 32.389 32.600 -0.018 0.000 1.374 126 M HN 0.232 nan 8.290 nan 0.000 0.411 127 A N 0.317 123.144 122.820 0.011 0.000 1.930 127 A HA -0.180 4.140 4.320 0.000 0.000 0.217 127 A C 2.158 179.779 177.584 0.062 0.000 1.175 127 A CA 1.771 53.834 52.037 0.044 0.000 0.627 127 A CB -0.596 18.407 19.000 0.005 0.000 0.815 127 A HN 0.439 nan 8.150 nan 0.000 0.443 128 K N -0.131 120.272 120.400 0.005 0.000 2.002 128 K HA -0.107 4.213 4.320 0.000 0.000 0.209 128 K C 1.828 178.472 176.600 0.074 0.000 1.048 128 K CA 1.708 58.003 56.287 0.013 0.000 0.930 128 K CB -0.346 32.143 32.500 -0.018 0.000 0.714 128 K HN 0.482 nan 8.250 nan 0.000 0.438 129 I N 0.828 121.420 120.570 0.037 0.000 2.264 129 I HA -0.224 3.946 4.170 0.000 0.000 0.248 129 I C 2.416 178.551 176.117 0.031 0.000 1.111 129 I CA 1.374 62.688 61.300 0.024 0.000 1.382 129 I CB -0.609 37.389 38.000 -0.002 0.000 1.060 129 I HN 0.428 nan 8.210 nan 0.000 0.418 130 G N 0.420 109.256 108.800 0.060 0.000 2.422 130 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 130 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 130 G C 1.482 176.380 174.900 -0.003 0.000 1.146 130 G CA 0.493 45.611 45.100 0.029 0.000 0.769 130 G HN 0.232 nan 8.290 nan 0.000 0.547 131 F N 1.119 121.018 119.950 -0.084 0.000 2.325 131 F HA 0.141 4.668 4.527 0.000 0.000 0.299 131 F C 2.689 178.440 175.800 -0.082 0.000 1.090 131 F CA 0.987 58.949 58.000 -0.063 0.000 1.392 131 F CB 0.026 39.057 39.000 0.053 0.000 1.053 131 F HN 0.242 nan 8.300 nan 0.000 0.521 132 E N -0.395 119.857 120.200 0.086 0.000 2.046 132 E HA -0.198 4.152 4.350 0.000 0.000 0.190 132 E C 2.218 178.779 176.600 -0.065 0.000 0.982 132 E CA 1.239 57.654 56.400 0.025 0.000 0.800 132 E CB -0.253 29.464 29.700 0.027 0.000 0.756 132 E HN 0.366 nan 8.360 nan 0.000 0.449 133 M N 0.309 119.847 119.600 -0.105 0.000 2.267 133 M HA -0.163 4.317 4.480 0.000 0.000 0.263 133 M C 2.024 178.177 176.300 -0.245 0.000 1.063 133 M CA 1.437 56.650 55.300 -0.146 0.000 1.090 133 M CB -0.184 32.332 32.600 -0.141 0.000 1.392 133 M HN 0.003 nan 8.290 nan 0.000 0.422 134 R N -0.479 119.771 120.500 -0.416 0.000 2.223 134 R HA 0.129 4.469 4.340 0.000 0.000 0.198 134 R C 1.165 177.206 176.300 -0.431 0.000 0.984 134 R CA 0.603 56.278 56.100 -0.709 0.000 1.018 134 R CB 0.213 29.507 30.300 -1.677 0.000 0.945 134 R HN 0.523 nan 8.270 nan 0.000 0.479 135 G N 0.810 109.492 108.800 -0.197 0.000 2.182 135 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 135 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 135 G C -0.626 174.414 174.900 0.233 0.000 1.042 135 G CA -0.157 44.961 45.100 0.029 0.000 0.775 135 G HN 0.118 nan 8.290 nan 0.000 0.501 136 W N 0.279 121.547 121.300 -0.053 0.000 2.449 136 W HA 0.641 5.301 4.660 -0.000 0.000 0.331 136 W C 0.589 177.222 176.519 0.190 0.000 1.119 136 W CA -1.880 55.442 57.345 -0.039 0.000 1.240 136 W CB 0.704 29.948 29.460 -0.361 0.000 1.251 136 W HN 0.250 nan 8.180 nan 0.000 0.576 137 E N 1.774 122.200 120.200 0.377 0.000 2.289 137 E HA 0.208 4.558 4.350 0.000 0.000 0.278 137 E C -0.958 175.884 176.600 0.404 0.000 1.032 137 E CA -0.701 55.879 56.400 0.300 0.000 0.854 137 E CB 0.963 30.755 29.700 0.152 0.000 1.046 137 E HN 0.277 nan 8.360 nan 0.000 0.409 138 L N 5.045 126.416 121.223 0.246 0.000 2.290 138 L HA 0.107 4.447 4.340 0.000 0.000 0.284 138 L C 0.676 177.521 176.870 -0.043 0.000 1.078 138 L CA 0.424 55.240 54.840 -0.041 0.000 0.815 138 L CB 1.226 43.140 42.059 -0.241 0.000 1.162 138 L HN 0.683 nan 8.230 nan 0.000 0.435 139 D N 4.331 124.693 120.400 -0.063 0.000 2.202 139 D HA 0.010 4.650 4.640 0.000 0.000 0.214 139 D C 0.181 176.439 176.300 -0.069 0.000 0.967 139 D CA 0.724 54.704 54.000 -0.033 0.000 0.871 139 D CB 0.555 41.354 40.800 -0.001 0.000 1.020 139 D HN 0.712 nan 8.370 nan 0.000 0.474 140 R N -1.202 119.227 120.500 -0.118 0.000 2.828 140 R HA 0.427 4.767 4.340 0.000 0.000 0.280 140 R C -1.746 174.472 176.300 -0.137 0.000 1.020 140 R CA -0.724 55.312 56.100 -0.108 0.000 0.855 140 R CB 0.093 30.358 30.300 -0.058 0.000 1.278 140 R HN -0.070 nan 8.270 nan 0.000 0.495 141 I N 0.807 121.311 120.570 -0.109 0.000 2.436 141 I HA 0.393 4.563 4.170 0.000 0.000 0.289 141 I C -0.642 175.443 176.117 -0.053 0.000 1.010 141 I CA -0.718 60.525 61.300 -0.096 0.000 1.098 141 I CB 2.207 40.142 38.000 -0.107 0.000 1.266 141 I HN 0.635 nan 8.210 nan 0.000 0.434 142 E N 4.316 124.495 120.200 -0.034 0.000 2.212 142 E HA 0.700 5.050 4.350 0.000 0.000 0.268 142 E C -1.130 175.463 176.600 -0.012 0.000 0.902 142 E CA -0.422 55.967 56.400 -0.018 0.000 0.779 142 E CB 1.807 31.502 29.700 -0.009 0.000 1.172 142 E HN 0.683 nan 8.360 nan 0.000 0.409 143 S N 3.550 119.245 115.700 -0.008 0.000 2.625 143 S HA 0.713 5.183 4.470 0.000 0.000 0.271 143 S C -1.002 173.598 174.600 0.000 0.000 1.161 143 S CA -0.923 57.275 58.200 -0.003 0.000 0.820 143 S CB 1.301 64.498 63.200 -0.005 0.000 1.137 143 S HN 0.593 nan 8.310 nan 0.000 0.470 144 I N -0.175 120.397 120.570 0.003 0.000 2.841 144 I HA 0.803 4.973 4.170 0.000 0.000 0.298 144 I C -1.724 174.399 176.117 0.010 0.000 1.304 144 I CA -0.807 60.496 61.300 0.005 0.000 1.019 144 I CB 1.719 39.719 38.000 -0.000 0.000 1.282 144 I HN 1.275 nan 8.210 nan 0.000 0.432 145 A N 5.347 128.177 122.820 0.018 0.000 2.587 145 A HA 0.849 5.169 4.320 0.000 0.000 0.293 145 A C -2.050 175.554 177.584 0.034 0.000 1.087 145 A CA -0.519 51.536 52.037 0.030 0.000 0.692 145 A CB 1.991 21.018 19.000 0.045 0.000 1.291 145 A HN 0.851 nan 8.150 nan 0.000 0.407 146 V N 0.505 120.446 119.914 0.045 0.000 3.049 146 V HA 0.789 4.909 4.120 0.000 0.000 0.309 146 V C -1.238 174.901 176.094 0.075 0.000 1.148 146 V CA -0.226 62.109 62.300 0.057 0.000 0.990 146 V CB 2.039 33.899 31.823 0.062 0.000 1.039 146 V HN 1.237 nan 8.190 nan 0.000 0.430 147 E N 3.677 123.928 120.200 0.086 0.000 2.369 147 E HA 0.671 5.021 4.350 0.000 0.000 0.270 147 E C -1.740 174.952 176.600 0.152 0.000 0.909 147 E CA -0.856 55.604 56.400 0.100 0.000 0.775 147 E CB 2.630 32.370 29.700 0.067 0.000 1.270 147 E HN 0.837 nan 8.360 nan 0.000 0.445 148 H N -0.055 119.035 119.070 0.033 0.000 2.947 148 H HA 0.319 4.875 4.556 -0.000 0.000 0.354 148 H C -1.576 173.768 175.328 0.027 0.000 1.085 148 H CA -0.398 55.669 56.048 0.030 0.000 1.253 148 H CB 2.337 32.121 29.762 0.037 0.000 1.757 148 H HN 0.484 nan 8.280 nan 0.000 0.523 149 T N 5.239 119.541 114.554 -0.422 0.000 2.762 149 T HA 0.204 4.554 4.350 0.000 0.000 0.303 149 T C -0.187 174.328 174.700 -0.308 0.000 0.977 149 T CA -0.607 61.343 62.100 -0.250 0.000 0.961 149 T CB 0.177 68.940 68.868 -0.175 0.000 0.944 149 T HN 0.382 nan 8.240 nan 0.000 0.481 150 V N 4.958 124.840 119.914 -0.053 0.000 2.509 150 V HA -0.023 4.097 4.120 0.000 0.000 0.297 150 V C 1.427 177.527 176.094 0.011 0.000 1.014 150 V CA 0.609 62.945 62.300 0.059 0.000 1.127 150 V CB -0.043 31.840 31.823 0.099 0.000 0.925 150 V HN 0.904 nan 8.190 nan 0.000 0.480 151 E N 3.459 123.679 120.200 0.033 0.000 2.057 151 E HA -0.049 4.301 4.350 0.000 0.000 0.190 151 E C 1.564 178.183 176.600 0.032 0.000 0.969 151 E CA 0.711 57.121 56.400 0.017 0.000 0.812 151 E CB 0.258 29.971 29.700 0.021 0.000 0.777 151 E HN 0.587 nan 8.360 nan 0.000 0.455 152 K N -0.656 119.775 120.400 0.052 0.000 2.735 152 K HA 0.340 4.660 4.320 0.000 0.000 0.197 152 K C -0.745 175.886 176.600 0.052 0.000 1.468 152 K CA 0.199 56.511 56.287 0.042 0.000 1.109 152 K CB 1.074 33.594 32.500 0.033 0.000 1.732 152 K HN -0.016 nan 8.250 nan 0.000 0.541 153 L N 0.900 122.163 121.223 0.068 0.000 2.596 153 L HA 0.662 5.002 4.340 0.000 0.000 0.265 153 L C -1.205 175.713 176.870 0.080 0.000 0.962 153 L CA -0.577 54.302 54.840 0.066 0.000 0.891 153 L CB 1.718 43.803 42.059 0.043 0.000 1.248 153 L HN 0.308 nan 8.230 nan 0.000 0.410 154 G N 1.988 110.847 108.800 0.098 0.000 2.680 154 G HA2 0.648 4.608 3.960 0.000 0.000 0.290 154 G HA3 0.648 4.608 3.960 0.000 0.000 0.290 154 G C -1.984 172.904 174.900 -0.019 0.000 1.355 154 G CA -0.579 44.537 45.100 0.027 0.000 0.903 154 G HN 0.644 nan 8.290 nan 0.000 0.474 155 C N 0.142 119.339 119.300 -0.171 0.000 2.698 155 C HA 0.886 5.346 4.460 0.000 0.000 0.309 155 C C 0.078 175.027 174.990 -0.068 0.000 1.186 155 C CA 0.005 59.008 59.018 -0.024 0.000 1.474 155 C CB 0.438 28.202 27.740 0.040 0.000 2.020 155 C HN 1.284 nan 8.230 nan 0.000 0.474 156 A N 4.423 127.298 122.820 0.091 0.000 2.318 156 A HA 0.868 5.188 4.320 0.000 0.000 0.324 156 A C -1.204 176.525 177.584 0.242 0.000 1.170 156 A CA -0.349 51.758 52.037 0.117 0.000 0.810 156 A CB 0.760 19.829 19.000 0.116 0.000 1.198 156 A HN 1.328 nan 8.150 nan 0.000 0.484 157 F N 2.036 121.995 119.950 0.015 0.000 2.569 157 F HA 0.716 5.242 4.527 -0.000 0.000 0.312 157 F C -0.308 175.504 175.800 0.020 0.000 1.109 157 F CA -0.289 57.729 58.000 0.031 0.000 0.919 157 F CB 1.807 40.722 39.000 -0.142 0.000 1.211 157 F HN 0.849 nan 8.300 nan 0.000 0.446 158 A N 4.028 126.447 122.820 -0.668 0.000 2.449 158 A HA 1.009 5.329 4.320 0.000 0.000 0.302 158 A C -1.651 175.487 177.584 -0.742 0.000 1.048 158 A CA -0.101 51.622 52.037 -0.523 0.000 0.708 158 A CB 1.411 20.299 19.000 -0.187 0.000 1.274 158 A HN 1.719 nan 8.150 nan 0.000 0.410 159 A N 0.229 122.768 122.820 -0.467 0.000 2.609 159 A HA 0.906 5.226 4.320 0.000 0.000 0.291 159 A C -0.628 176.923 177.584 -0.055 0.000 1.096 159 A CA 0.007 51.898 52.037 -0.244 0.000 0.684 159 A CB 1.254 20.118 19.000 -0.227 0.000 1.282 159 A HN 2.468 nan 8.150 nan 0.000 0.412 160 A N 0.578 123.413 122.820 0.024 0.000 2.360 160 A HA 0.724 5.044 4.320 0.000 0.000 0.309 160 A C 0.053 177.684 177.584 0.078 0.000 1.311 160 A CA 0.235 52.297 52.037 0.042 0.000 0.805 160 A CB 0.167 19.192 19.000 0.042 0.000 1.144 160 A HN 2.260 nan 8.150 nan 0.000 0.486 161 A N 2.855 125.718 122.820 0.072 0.000 2.276 161 A HA 0.636 4.956 4.320 0.000 0.000 0.300 161 A C -0.467 177.174 177.584 0.096 0.000 1.235 161 A CA -0.270 51.820 52.037 0.088 0.000 0.867 161 A CB -0.083 18.946 19.000 0.048 0.000 1.137 161 A HN 0.704 nan 8.150 nan 0.000 0.527 162 L N 2.971 124.265 121.223 0.119 0.000 2.312 162 L HA 0.536 4.876 4.340 0.000 0.000 0.281 162 L C 0.255 177.244 176.870 0.198 0.000 1.070 162 L CA 0.254 55.148 54.840 0.091 0.000 0.805 162 L CB 0.564 42.646 42.059 0.039 0.000 1.174 162 L HN 0.890 nan 8.230 nan 0.000 0.434 163 W N 2.131 123.274 121.300 -0.262 0.000 3.121 163 W HA 0.415 5.075 4.660 0.000 0.000 0.415 163 W C -1.598 174.545 176.519 -0.625 0.000 1.059 163 W CA -0.652 56.490 57.345 -0.337 0.000 1.185 163 W CB 1.491 30.919 29.460 -0.054 0.000 1.478 163 W HN 0.204 nan 8.180 nan 0.000 0.615 164 Y N 2.152 122.156 120.300 -0.492 0.000 2.499 164 Y HA 0.384 4.934 4.550 -0.000 0.000 0.347 164 Y C 0.296 176.108 175.900 -0.147 0.000 0.987 164 Y CA -0.897 56.979 58.100 -0.373 0.000 1.044 164 Y CB 2.104 40.209 38.460 -0.591 0.000 1.245 164 Y HN -0.011 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.441 120.400 0.069 0.000 2.780 165 K HA 0.000 4.320 4.320 0.000 0.000 0.191 165 K CA 0.000 56.332 56.287 0.075 0.000 0.838 165 K CB 0.000 32.533 32.500 0.055 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543