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 3g14_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFYEVIKKRK SIKKFEQTAI DRDKLLKIID XAXRAPSWKN KTPYKFIVVE DATA SEQUENCE SDKLKLDIAN AIENKTSAAS EAVLNSPXTI VAVANPEESG DVSGKEIYLI DATA SEQUENCE DTAIAXEHIV LGATDEGYGT CWIAAFNENK IKEALKIPDN LRVVALTPLG DATA SEQUENCE VPKDXXXXXX XXXKKDXDEY LYIDKWGTSF XESN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.668 176.600 0.114 0.000 1.382 2 E CA 0.000 56.452 56.400 0.087 0.000 0.976 2 E CB 0.000 29.753 29.700 0.088 0.000 0.812 3 F N 3.570 123.549 119.950 0.049 0.000 2.069 3 F HA -0.241 4.289 4.527 0.005 0.000 0.298 3 F C 1.855 177.729 175.800 0.123 0.000 1.113 3 F CA 1.952 59.983 58.000 0.052 0.000 1.214 3 F CB -0.149 38.864 39.000 0.021 0.000 0.978 3 F HN 0.656 nan 8.300 nan 0.000 0.474 4 Y N 1.282 121.634 120.300 0.087 0.000 2.274 4 Y HA -0.189 4.364 4.550 0.005 0.000 0.290 4 Y C 2.389 178.230 175.900 -0.097 0.000 1.145 4 Y CA 1.816 59.915 58.100 -0.001 0.000 1.203 4 Y CB -0.958 37.549 38.460 0.079 0.000 0.984 4 Y HN 0.287 nan 8.280 nan 0.000 0.533 5 E N -0.392 119.827 120.200 0.031 0.000 2.110 5 E HA -0.125 4.228 4.350 0.005 0.000 0.193 5 E C 2.219 178.764 176.600 -0.090 0.000 0.988 5 E CA 1.508 57.868 56.400 -0.067 0.000 0.804 5 E CB -0.401 29.271 29.700 -0.046 0.000 0.745 5 E HN 0.224 nan 8.360 nan 0.000 0.458 6 V N 1.072 120.908 119.914 -0.131 0.000 2.295 6 V HA -0.275 3.848 4.120 0.005 0.000 0.246 6 V C 2.335 178.324 176.094 -0.175 0.000 1.049 6 V CA 1.599 63.797 62.300 -0.170 0.000 1.024 6 V CB -0.546 31.133 31.823 -0.240 0.000 0.648 6 V HN 0.335 nan 8.190 nan 0.000 0.447 7 I N 0.259 120.685 120.570 -0.240 0.000 2.151 7 I HA -0.287 3.886 4.170 0.005 0.000 0.243 7 I C 2.429 178.525 176.117 -0.034 0.000 1.080 7 I CA 1.976 63.199 61.300 -0.128 0.000 1.339 7 I CB -1.179 36.791 38.000 -0.050 0.000 1.039 7 I HN 0.406 nan 8.210 nan 0.000 0.409 8 K N 0.457 120.836 120.400 -0.036 0.000 2.155 8 K HA -0.174 4.149 4.320 0.005 0.000 0.203 8 K C 2.107 178.676 176.600 -0.053 0.000 1.052 8 K CA 0.986 57.239 56.287 -0.056 0.000 0.948 8 K CB -0.091 32.327 32.500 -0.137 0.000 0.728 8 K HN 0.215 nan 8.250 nan 0.000 0.448 9 K N 1.488 121.852 120.400 -0.059 0.000 2.228 9 K HA -0.045 4.278 4.320 0.005 0.000 0.202 9 K C 0.740 177.324 176.600 -0.026 0.000 1.051 9 K CA 0.116 56.375 56.287 -0.046 0.000 0.960 9 K CB 0.225 32.694 32.500 -0.052 0.000 0.743 9 K HN -0.096 nan 8.250 nan 0.000 0.458 10 R N 2.182 122.670 120.500 -0.021 0.000 2.502 10 R HA -0.039 4.304 4.340 0.005 0.000 0.292 10 R C -0.953 175.361 176.300 0.024 0.000 0.998 10 R CA 0.752 56.858 56.100 0.010 0.000 1.056 10 R CB 0.294 30.607 30.300 0.021 0.000 0.939 10 R HN 0.210 nan 8.270 nan 0.000 0.411 11 K N 1.523 121.944 120.400 0.036 0.000 2.533 11 K HA 0.275 4.598 4.320 0.005 0.000 0.272 11 K C -1.210 175.426 176.600 0.060 0.000 0.985 11 K CA -0.923 55.386 56.287 0.037 0.000 0.876 11 K CB 1.415 33.921 32.500 0.009 0.000 1.452 11 K HN 0.312 nan 8.250 nan 0.000 0.439 12 S N 1.621 117.360 115.700 0.065 0.000 2.481 12 S HA 0.253 4.725 4.470 0.005 0.000 0.276 12 S C 0.048 174.665 174.600 0.027 0.000 1.247 12 S CA -0.564 57.686 58.200 0.083 0.000 1.053 12 S CB -0.121 63.135 63.200 0.093 0.000 0.925 12 S HN 0.327 nan 8.310 nan 0.000 0.491 13 I N 3.951 124.532 120.570 0.019 0.000 2.404 13 I HA 0.386 4.559 4.170 0.005 0.000 0.293 13 I C 0.750 176.767 176.117 -0.165 0.000 0.992 13 I CA -0.517 60.695 61.300 -0.146 0.000 1.149 13 I CB 1.736 39.573 38.000 -0.272 0.000 1.315 13 I HN 0.584 nan 8.210 nan 0.000 0.446 14 K N 3.547 123.803 120.400 -0.240 0.000 2.425 14 K HA 0.217 4.540 4.320 0.005 0.000 0.201 14 K C -0.055 176.426 176.600 -0.199 0.000 1.128 14 K CA 0.166 56.392 56.287 -0.102 0.000 1.000 14 K CB 0.929 33.416 32.500 -0.023 0.000 0.961 14 K HN 0.372 nan 8.250 nan 0.000 0.555 15 K N 0.845 120.977 120.400 -0.447 0.000 2.292 15 K HA 0.451 4.774 4.320 0.005 0.000 0.257 15 K C -0.646 175.619 176.600 -0.559 0.000 0.940 15 K CA -0.499 55.603 56.287 -0.309 0.000 0.811 15 K CB 1.223 33.625 32.500 -0.163 0.000 1.120 15 K HN -0.198 nan 8.250 nan 0.000 0.428 16 F N 0.483 120.445 119.950 0.020 0.000 2.603 16 F HA 0.291 4.821 4.527 0.005 0.000 0.317 16 F C 0.873 176.685 175.800 0.021 0.000 1.066 16 F CA -0.985 57.029 58.000 0.022 0.000 0.941 16 F CB 1.440 40.449 39.000 0.015 0.000 1.291 16 F HN 0.258 nan 8.300 nan 0.000 0.472 17 E N 0.570 120.914 120.200 0.239 0.000 2.371 17 E HA 0.104 4.457 4.350 0.005 0.000 0.257 17 E C 0.203 176.880 176.600 0.129 0.000 1.134 17 E CA -0.197 56.290 56.400 0.145 0.000 0.919 17 E CB 0.708 30.479 29.700 0.118 0.000 1.025 17 E HN 0.699 nan 8.360 nan 0.000 0.438 18 Q N -0.022 119.826 119.800 0.079 0.000 2.435 18 Q HA -0.007 4.336 4.340 0.005 0.000 0.207 18 Q C -0.131 175.890 176.000 0.034 0.000 0.956 18 Q CA 0.410 56.241 55.803 0.047 0.000 0.917 18 Q CB 0.113 28.872 28.738 0.035 0.000 0.997 18 Q HN 0.461 nan 8.270 nan 0.000 0.497 19 T N 1.939 116.526 114.554 0.055 0.000 2.819 19 T HA 0.047 4.400 4.350 0.005 0.000 0.282 19 T C 0.113 174.831 174.700 0.030 0.000 1.013 19 T CA 0.005 62.139 62.100 0.056 0.000 1.159 19 T CB 0.510 69.433 68.868 0.093 0.000 1.007 19 T HN 0.256 nan 8.240 nan 0.000 0.514 20 A N 4.699 127.532 122.820 0.022 0.000 2.520 20 A HA 0.343 4.666 4.320 0.005 0.000 0.235 20 A C 0.703 178.287 177.584 0.001 0.000 1.065 20 A CA -0.518 51.519 52.037 -0.000 0.000 0.764 20 A CB 0.009 19.018 19.000 0.014 0.000 1.002 20 A HN 0.741 nan 8.150 nan 0.000 0.502 21 I N 1.534 122.059 120.570 -0.076 0.000 2.529 21 I HA 0.051 4.224 4.170 0.005 0.000 0.284 21 I C 0.470 176.608 176.117 0.035 0.000 1.082 21 I CA 0.011 61.229 61.300 -0.137 0.000 1.406 21 I CB 0.657 38.477 38.000 -0.300 0.000 1.405 21 I HN 0.783 nan 8.210 nan 0.000 0.548 22 D N 4.435 124.934 120.400 0.165 0.000 2.348 22 D HA 0.089 4.732 4.640 0.005 0.000 0.253 22 D C 1.330 177.701 176.300 0.119 0.000 1.161 22 D CA -0.201 53.886 54.000 0.144 0.000 0.876 22 D CB 0.902 41.803 40.800 0.167 0.000 1.160 22 D HN 0.434 nan 8.370 nan 0.000 0.459 23 R N 2.786 123.348 120.500 0.102 0.000 2.083 23 R HA -0.167 4.176 4.340 0.005 0.000 0.237 23 R C 0.855 177.215 176.300 0.099 0.000 1.137 23 R CA 1.681 57.855 56.100 0.122 0.000 0.951 23 R CB 0.055 30.435 30.300 0.133 0.000 0.851 23 R HN 0.583 nan 8.270 nan 0.000 0.434 24 D N 0.179 120.629 120.400 0.084 0.000 2.144 24 D HA -0.130 4.512 4.640 0.005 0.000 0.200 24 D C 1.711 178.046 176.300 0.058 0.000 0.978 24 D CA 1.220 55.258 54.000 0.064 0.000 0.833 24 D CB -0.002 40.829 40.800 0.051 0.000 0.961 24 D HN 0.299 nan 8.370 nan 0.000 0.470 25 K N 0.200 120.650 120.400 0.084 0.000 2.057 25 K HA -0.118 4.205 4.320 0.005 0.000 0.207 25 K C 2.113 178.770 176.600 0.094 0.000 1.049 25 K CA 0.387 56.735 56.287 0.101 0.000 0.931 25 K CB -0.208 32.397 32.500 0.175 0.000 0.714 25 K HN 0.038 nan 8.250 nan 0.000 0.440 26 L N 1.676 122.944 121.223 0.076 0.000 2.012 26 L HA -0.177 4.166 4.340 0.005 0.000 0.210 26 L C 1.886 178.701 176.870 -0.092 0.000 1.073 26 L CA 1.622 56.441 54.840 -0.035 0.000 0.748 26 L CB -0.386 41.614 42.059 -0.097 0.000 0.891 26 L HN 0.130 nan 8.230 nan 0.000 0.431 27 L N -0.738 120.451 121.223 -0.057 0.000 2.131 27 L HA -0.222 4.121 4.340 0.005 0.000 0.210 27 L C 2.630 179.478 176.870 -0.036 0.000 1.092 27 L CA 1.445 56.251 54.840 -0.058 0.000 0.759 27 L CB -0.641 41.420 42.059 0.004 0.000 0.903 27 L HN 0.332 nan 8.230 nan 0.000 0.435 28 K N 0.768 121.161 120.400 -0.011 0.000 2.057 28 K HA -0.130 4.193 4.320 0.005 0.000 0.206 28 K C 2.095 178.685 176.600 -0.017 0.000 1.050 28 K CA 1.165 57.450 56.287 -0.003 0.000 0.935 28 K CB -0.020 32.486 32.500 0.010 0.000 0.715 28 K HN 0.181 nan 8.250 nan 0.000 0.439 29 I N 1.165 121.717 120.570 -0.030 0.000 2.179 29 I HA -0.302 3.870 4.170 0.005 0.000 0.242 29 I C 1.967 178.018 176.117 -0.111 0.000 1.088 29 I CA 0.822 62.088 61.300 -0.057 0.000 1.357 29 I CB -0.246 37.720 38.000 -0.057 0.000 1.051 29 I HN 0.178 nan 8.210 nan 0.000 0.409 30 I N 0.409 120.888 120.570 -0.151 0.000 2.252 30 I HA -0.202 3.971 4.170 0.005 0.000 0.245 30 I C 1.371 177.441 176.117 -0.078 0.000 1.102 30 I CA 0.987 62.175 61.300 -0.187 0.000 1.385 30 I CB -1.468 36.416 38.000 -0.194 0.000 1.064 30 I HN 0.282 nan 8.210 nan 0.000 0.414 36 A N 3.147 125.944 122.820 -0.037 0.000 2.445 36 A HA 0.407 4.730 4.320 0.005 0.000 0.242 36 A C -1.888 175.664 177.584 -0.053 0.000 1.075 36 A CA -0.652 51.224 52.037 -0.269 0.000 0.777 36 A CB -0.214 18.494 19.000 -0.488 0.000 1.013 36 A HN -0.046 nan 8.150 nan 0.000 0.493 37 P HA 0.362 nan 4.420 nan 0.000 0.274 37 P C -0.498 176.847 177.300 0.074 0.000 1.231 37 P CA -0.074 63.049 63.100 0.038 0.000 0.790 37 P CB 1.245 32.978 31.700 0.055 0.000 0.951 38 S N 0.190 115.947 115.700 0.097 0.000 2.607 38 S HA 0.365 4.838 4.470 0.005 0.000 0.273 38 S C -1.393 173.318 174.600 0.185 0.000 1.148 38 S CA -0.948 57.351 58.200 0.166 0.000 0.833 38 S CB 0.635 63.945 63.200 0.182 0.000 1.130 38 S HN 0.520 nan 8.310 nan 0.000 0.470 39 W N 3.086 124.418 121.300 0.054 0.000 2.397 39 W HA 0.340 5.003 4.660 0.004 0.000 0.327 39 W C 0.667 177.205 176.519 0.031 0.000 1.421 39 W CA 0.590 57.959 57.345 0.040 0.000 1.288 39 W CB -0.234 29.254 29.460 0.046 0.000 1.312 39 W HN 0.959 nan 8.180 nan 0.000 0.559 40 K N 4.857 124.971 120.400 -0.477 0.000 3.088 40 K HA -0.388 3.935 4.320 0.005 0.000 0.273 40 K C 0.297 176.772 176.600 -0.208 0.000 1.111 40 K CA 0.987 56.977 56.287 -0.495 0.000 0.803 40 K CB -1.579 30.423 32.500 -0.831 0.000 1.226 40 K HN 0.789 nan 8.250 nan 0.000 0.485 41 N N -0.476 118.165 118.700 -0.099 0.000 2.693 41 N HA -0.187 4.556 4.740 0.005 0.000 0.249 41 N C -0.497 174.989 175.510 -0.040 0.000 1.119 41 N CA 1.708 54.729 53.050 -0.050 0.000 0.717 41 N CB -0.717 37.735 38.487 -0.058 0.000 1.071 41 N HN 0.529 nan 8.380 nan 0.000 0.555 42 K N -0.052 120.342 120.400 -0.010 0.000 2.098 42 K HA 0.398 4.721 4.320 0.005 0.000 0.257 42 K C 0.299 176.876 176.600 -0.037 0.000 0.999 42 K CA 0.001 56.292 56.287 0.008 0.000 0.924 42 K CB 0.779 33.327 32.500 0.079 0.000 1.028 42 K HN -0.081 nan 8.250 nan 0.000 0.466 43 T N 3.491 117.983 114.554 -0.103 0.000 3.241 43 T HA 0.170 4.523 4.350 0.005 0.000 0.387 43 T C -2.177 172.304 174.700 -0.365 0.000 1.451 43 T CA -1.208 60.654 62.100 -0.396 0.000 1.363 43 T CB 0.947 69.506 68.868 -0.516 0.000 1.074 43 T HN 0.382 nan 8.240 nan 0.000 0.598 44 P HA 0.104 nan 4.420 nan 0.000 0.253 44 P C -0.578 176.761 177.300 0.064 0.000 1.281 44 P CA 0.101 63.206 63.100 0.008 0.000 0.792 44 P CB -0.412 31.393 31.700 0.175 0.000 1.193 45 Y N -1.920 118.434 120.300 0.091 0.000 2.576 45 Y HA 0.778 5.332 4.550 0.007 0.000 0.346 45 Y C -0.231 175.649 175.900 -0.032 0.000 1.018 45 Y CA -1.720 56.376 58.100 -0.007 0.000 1.050 45 Y CB 1.390 39.761 38.460 -0.148 0.000 1.280 45 Y HN -0.369 nan 8.280 nan 0.000 0.474 46 K N 0.972 121.414 120.400 0.070 0.000 2.480 46 K HA 0.625 4.948 4.320 0.005 0.000 0.258 46 K C -2.061 174.372 176.600 -0.278 0.000 0.990 46 K CA -0.864 55.372 56.287 -0.086 0.000 0.857 46 K CB 2.408 34.841 32.500 -0.111 0.000 1.384 46 K HN 0.535 nan 8.250 nan 0.000 0.446 47 F N 1.398 121.421 119.950 0.120 0.000 2.482 47 F HA 0.483 5.013 4.527 0.006 0.000 0.331 47 F C 0.012 175.864 175.800 0.085 0.000 1.115 47 F CA -0.818 57.239 58.000 0.096 0.000 0.955 47 F CB 1.067 40.077 39.000 0.017 0.000 1.136 47 F HN 0.148 nan 8.300 nan 0.000 0.452 48 I N 3.843 124.615 120.570 0.336 0.000 2.321 48 I HA 0.317 4.490 4.170 0.005 0.000 0.291 48 I C -0.651 175.577 176.117 0.185 0.000 0.998 48 I CA -0.937 60.539 61.300 0.293 0.000 1.227 48 I CB 1.298 39.488 38.000 0.317 0.000 1.368 48 I HN 0.201 nan 8.210 nan 0.000 0.466 49 V N 7.579 127.587 119.914 0.157 0.000 2.427 49 V HA 0.138 4.261 4.120 0.005 0.000 0.268 49 V C 0.255 176.425 176.094 0.127 0.000 1.046 49 V CA -0.436 61.921 62.300 0.095 0.000 0.970 49 V CB 1.194 33.056 31.823 0.067 0.000 1.001 49 V HN 0.413 nan 8.190 nan 0.000 0.476 50 V N 5.538 125.491 119.914 0.064 0.000 2.333 50 V HA 0.337 4.460 4.120 0.005 0.000 0.274 50 V C 0.733 176.839 176.094 0.020 0.000 1.028 50 V CA -0.223 62.105 62.300 0.046 0.000 0.851 50 V CB 1.052 32.887 31.823 0.020 0.000 1.000 50 V HN 0.971 nan 8.190 nan 0.000 0.456 51 E N 1.769 121.989 120.200 0.033 0.000 2.434 51 E HA 0.068 4.421 4.350 0.005 0.000 0.207 51 E C 0.983 177.583 176.600 -0.000 0.000 0.929 51 E CA 0.019 56.426 56.400 0.012 0.000 1.001 51 E CB 0.794 30.512 29.700 0.031 0.000 1.016 51 E HN 0.594 nan 8.360 nan 0.000 0.502 52 S N 1.555 117.258 115.700 0.006 0.000 2.516 52 S HA -0.056 4.417 4.470 0.005 0.000 0.282 52 S C 0.703 175.300 174.600 -0.004 0.000 1.286 52 S CA -0.232 57.968 58.200 -0.000 0.000 1.066 52 S CB 0.816 64.019 63.200 0.004 0.000 0.884 52 S HN 0.050 nan 8.310 nan 0.000 0.491 53 D N 3.703 124.099 120.400 -0.006 0.000 2.178 53 D HA -0.100 4.543 4.640 0.005 0.000 0.201 53 D C 1.835 178.132 176.300 -0.004 0.000 0.980 53 D CA 1.057 55.053 54.000 -0.006 0.000 0.842 53 D CB 0.016 40.813 40.800 -0.005 0.000 0.948 53 D HN 0.579 nan 8.370 nan 0.000 0.472 54 K N 0.382 120.780 120.400 -0.002 0.000 2.063 54 K HA -0.115 4.208 4.320 0.005 0.000 0.208 54 K C 2.220 178.819 176.600 -0.002 0.000 1.048 54 K CA 0.778 57.064 56.287 -0.001 0.000 0.928 54 K CB -0.408 32.091 32.500 -0.001 0.000 0.713 54 K HN 0.281 nan 8.250 nan 0.000 0.442 55 L N 0.557 121.779 121.223 -0.002 0.000 2.109 55 L HA -0.129 4.214 4.340 0.005 0.000 0.207 55 L C 2.496 179.361 176.870 -0.009 0.000 1.086 55 L CA 1.088 55.925 54.840 -0.003 0.000 0.760 55 L CB -0.329 41.732 42.059 0.003 0.000 0.910 55 L HN 0.106 nan 8.230 nan 0.000 0.437 56 K N 0.099 120.493 120.400 -0.009 0.000 2.063 56 K HA -0.218 4.105 4.320 0.005 0.000 0.208 56 K C 2.049 178.646 176.600 -0.005 0.000 1.048 56 K CA 1.282 57.562 56.287 -0.013 0.000 0.928 56 K CB -0.305 32.185 32.500 -0.017 0.000 0.713 56 K HN 0.087 nan 8.250 nan 0.000 0.442 57 L N 1.813 123.036 121.223 -0.001 0.000 2.056 57 L HA -0.166 4.177 4.340 0.005 0.000 0.207 57 L C 1.408 178.281 176.870 0.005 0.000 1.078 57 L CA 1.923 56.766 54.840 0.005 0.000 0.749 57 L CB -0.420 41.642 42.059 0.005 0.000 0.901 57 L HN 0.093 nan 8.230 nan 0.000 0.433 58 D N -0.186 120.213 120.400 -0.001 0.000 2.123 58 D HA -0.198 4.444 4.640 0.005 0.000 0.196 58 D C 2.320 178.616 176.300 -0.007 0.000 0.992 58 D CA 1.937 55.935 54.000 -0.003 0.000 0.833 58 D CB -0.120 40.674 40.800 -0.009 0.000 0.954 58 D HN 0.449 nan 8.370 nan 0.000 0.455 59 I N 1.114 121.674 120.570 -0.017 0.000 2.202 59 I HA -0.225 3.948 4.170 0.005 0.000 0.242 59 I C 2.524 178.645 176.117 0.007 0.000 1.091 59 I CA 0.920 62.202 61.300 -0.029 0.000 1.368 59 I CB -0.235 37.737 38.000 -0.047 0.000 1.058 59 I HN -0.087 nan 8.210 nan 0.000 0.410 60 A N 1.102 123.932 122.820 0.016 0.000 1.908 60 A HA -0.242 4.081 4.320 0.005 0.000 0.218 60 A C 2.030 179.639 177.584 0.042 0.000 1.181 60 A CA 2.076 54.134 52.037 0.035 0.000 0.627 60 A CB -0.731 18.287 19.000 0.030 0.000 0.818 60 A HN 0.433 nan 8.150 nan 0.000 0.445 61 N N 0.081 118.799 118.700 0.031 0.000 2.381 61 N HA -0.033 4.710 4.740 0.005 0.000 0.182 61 N C 1.632 177.170 175.510 0.046 0.000 1.025 61 N CA 1.272 54.343 53.050 0.034 0.000 0.888 61 N CB -0.384 38.118 38.487 0.024 0.000 0.965 61 N HN 0.512 nan 8.380 nan 0.000 0.438 62 A N 0.528 123.378 122.820 0.051 0.000 2.072 62 A HA 0.149 4.472 4.320 0.005 0.000 0.216 62 A C 1.095 178.767 177.584 0.146 0.000 1.156 62 A CA -0.104 51.980 52.037 0.080 0.000 0.701 62 A CB -0.107 18.922 19.000 0.048 0.000 0.816 62 A HN 0.125 nan 8.150 nan 0.000 0.458 63 I N 0.883 121.540 120.570 0.144 0.000 2.692 63 I HA 0.005 4.178 4.170 0.005 0.000 0.284 63 I C 0.099 176.292 176.117 0.126 0.000 1.159 63 I CA 0.448 61.859 61.300 0.185 0.000 1.423 63 I CB 0.653 38.749 38.000 0.160 0.000 1.380 63 I HN 0.286 nan 8.210 nan 0.000 0.580 64 E N 5.065 125.332 120.200 0.111 0.000 3.406 64 E HA 0.259 4.612 4.350 0.005 0.000 0.210 64 E C -1.096 175.528 176.600 0.041 0.000 1.167 64 E CA -0.450 55.987 56.400 0.062 0.000 1.132 64 E CB 0.421 30.149 29.700 0.046 0.000 1.309 64 E HN 0.486 nan 8.360 nan 0.000 0.424 65 N N 0.675 119.404 118.700 0.048 0.000 2.404 65 N HA 0.210 4.953 4.740 0.005 0.000 0.297 65 N C 0.819 176.348 175.510 0.031 0.000 1.163 65 N CA -0.596 52.477 53.050 0.038 0.000 0.864 65 N CB 1.227 39.745 38.487 0.052 0.000 1.247 65 N HN 0.017 nan 8.380 nan 0.000 0.510 66 K N -0.542 119.872 120.400 0.024 0.000 2.097 66 K HA -0.057 4.266 4.320 0.005 0.000 0.206 66 K C 0.756 177.370 176.600 0.023 0.000 1.049 66 K CA 1.137 57.435 56.287 0.020 0.000 0.933 66 K CB -0.141 32.368 32.500 0.014 0.000 0.717 66 K HN 0.749 nan 8.250 nan 0.000 0.442 67 T N -2.261 112.309 114.554 0.027 0.000 2.950 67 T HA 0.179 4.532 4.350 0.005 0.000 0.288 67 T C 0.852 175.574 174.700 0.037 0.000 1.035 67 T CA -0.699 61.418 62.100 0.029 0.000 1.028 67 T CB 1.835 70.719 68.868 0.026 0.000 1.109 67 T HN 0.046 nan 8.240 nan 0.000 0.514 68 S N -0.055 115.667 115.700 0.036 0.000 2.631 68 S HA 0.255 4.727 4.470 0.005 0.000 0.217 68 S C 2.050 176.680 174.600 0.050 0.000 0.958 68 S CA 0.033 58.258 58.200 0.043 0.000 0.920 68 S CB -0.771 62.451 63.200 0.036 0.000 0.776 68 S HN 0.963 nan 8.310 nan 0.000 0.517 69 A N 2.298 125.147 122.820 0.050 0.000 1.877 69 A HA 0.209 4.532 4.320 0.005 0.000 0.216 69 A C 2.532 180.163 177.584 0.078 0.000 1.186 69 A CA 1.630 53.700 52.037 0.056 0.000 0.620 69 A CB -1.515 17.512 19.000 0.045 0.000 0.822 69 A HN 0.840 nan 8.150 nan 0.000 0.443 70 A N -0.776 122.095 122.820 0.086 0.000 1.877 70 A HA -0.088 4.235 4.320 0.005 0.000 0.216 70 A C 2.463 180.109 177.584 0.102 0.000 1.186 70 A CA 2.137 54.239 52.037 0.108 0.000 0.620 70 A CB -0.984 18.085 19.000 0.115 0.000 0.822 70 A HN 0.447 nan 8.150 nan 0.000 0.443 71 S N -0.325 115.426 115.700 0.085 0.000 2.359 71 S HA -0.199 4.274 4.470 0.005 0.000 0.224 71 S C 1.870 176.511 174.600 0.068 0.000 1.035 71 S CA 1.743 59.986 58.200 0.072 0.000 1.018 71 S CB -0.344 62.892 63.200 0.061 0.000 0.876 71 S HN 0.719 nan 8.310 nan 0.000 0.448 72 E N 1.011 121.254 120.200 0.072 0.000 2.150 72 E HA -0.059 4.293 4.350 0.005 0.000 0.193 72 E C 2.322 178.988 176.600 0.110 0.000 0.985 72 E CA 0.853 57.298 56.400 0.076 0.000 0.814 72 E CB -0.233 29.508 29.700 0.068 0.000 0.752 72 E HN 0.510 nan 8.360 nan 0.000 0.466 73 A N 0.985 123.893 122.820 0.146 0.000 1.902 73 A HA -0.157 4.166 4.320 0.005 0.000 0.217 73 A C 2.485 180.143 177.584 0.123 0.000 1.181 73 A CA 1.204 53.389 52.037 0.247 0.000 0.623 73 A CB -0.607 18.574 19.000 0.301 0.000 0.818 73 A HN 0.124 nan 8.150 nan 0.000 0.443 74 V N -0.014 119.940 119.914 0.066 0.000 2.427 74 V HA -0.219 3.904 4.120 0.005 0.000 0.248 74 V C 2.533 178.623 176.094 -0.008 0.000 1.051 74 V CA 1.804 64.105 62.300 0.002 0.000 1.048 74 V CB -0.701 31.130 31.823 0.014 0.000 0.666 74 V HN 0.559 nan 8.190 nan 0.000 0.456 75 L N 0.144 121.381 121.223 0.023 0.000 2.056 75 L HA -0.139 4.204 4.340 0.005 0.000 0.207 75 L C 1.725 178.605 176.870 0.017 0.000 1.078 75 L CA 1.937 56.788 54.840 0.018 0.000 0.749 75 L CB -0.524 41.554 42.059 0.031 0.000 0.901 75 L HN 0.437 nan 8.230 nan 0.000 0.433 76 N N -0.964 117.764 118.700 0.046 0.000 2.270 76 N HA 0.020 4.762 4.740 0.005 0.000 0.198 76 N C 0.033 175.573 175.510 0.049 0.000 1.117 76 N CA -0.182 52.909 53.050 0.068 0.000 0.845 76 N CB 0.481 39.039 38.487 0.118 0.000 0.980 76 N HN 0.224 nan 8.380 nan 0.000 0.486 77 S N 0.415 116.062 115.700 -0.088 0.000 2.651 77 S HA 0.531 5.004 4.470 0.005 0.000 0.291 77 S C -2.443 172.032 174.600 -0.209 0.000 1.141 77 S CA -1.493 56.524 58.200 -0.306 0.000 1.027 77 S CB 1.836 64.565 63.200 -0.784 0.000 1.043 77 S HN -0.107 nan 8.310 nan 0.000 0.530 81 I N 2.546 123.067 120.570 -0.082 0.000 2.339 81 I HA 0.567 4.740 4.170 0.005 0.000 0.290 81 I C -0.368 175.759 176.117 0.017 0.000 0.994 81 I CA -0.967 60.309 61.300 -0.041 0.000 1.191 81 I CB 1.637 39.567 38.000 -0.118 0.000 1.343 81 I HN 0.266 nan 8.210 nan 0.000 0.458 82 V N 5.633 125.604 119.914 0.094 0.000 2.417 82 V HA 0.583 4.706 4.120 0.005 0.000 0.291 82 V C 0.335 176.556 176.094 0.212 0.000 1.024 82 V CA -0.652 61.709 62.300 0.101 0.000 0.861 82 V CB 1.547 33.400 31.823 0.050 0.000 0.985 82 V HN 0.817 nan 8.190 nan 0.000 0.436 83 A N 5.075 128.002 122.820 0.180 0.000 2.260 83 A HA 0.788 5.111 4.320 0.005 0.000 0.308 83 A C -0.569 177.064 177.584 0.082 0.000 1.254 83 A CA -0.400 51.704 52.037 0.112 0.000 0.874 83 A CB 0.807 19.885 19.000 0.129 0.000 1.153 83 A HN 0.689 nan 8.150 nan 0.000 0.527 84 V N 1.732 121.688 119.914 0.070 0.000 2.604 84 V HA 0.791 4.914 4.120 0.005 0.000 0.305 84 V C 0.362 176.525 176.094 0.115 0.000 1.043 84 V CA -0.178 62.171 62.300 0.082 0.000 0.888 84 V CB 1.467 33.336 31.823 0.077 0.000 0.995 84 V HN 1.235 nan 8.190 nan 0.000 0.429 85 A N 3.196 126.057 122.820 0.067 0.000 2.423 85 A HA 0.809 5.132 4.320 0.005 0.000 0.304 85 A C -0.760 176.778 177.584 -0.076 0.000 1.104 85 A CA -0.709 51.387 52.037 0.099 0.000 0.757 85 A CB 1.650 20.808 19.000 0.263 0.000 1.313 85 A HN 0.703 nan 8.150 nan 0.000 0.423 86 N N 1.232 119.912 118.700 -0.034 0.000 2.546 86 N HA 0.415 5.158 4.740 0.005 0.000 0.238 86 N C -2.237 173.181 175.510 -0.154 0.000 0.984 86 N CA -2.250 50.743 53.050 -0.096 0.000 0.935 86 N CB 1.437 39.930 38.487 0.010 0.000 1.122 86 N HN 0.136 nan 8.380 nan 0.000 0.510 87 P HA -0.081 nan 4.420 nan 0.000 0.219 87 P C 0.532 177.804 177.300 -0.046 0.000 1.146 87 P CA 1.078 63.990 63.100 -0.313 0.000 0.808 87 P CB 0.465 31.909 31.700 -0.428 0.000 0.779 88 E N -0.575 119.599 120.200 -0.044 0.000 2.435 88 E HA -0.106 4.247 4.350 0.005 0.000 0.195 88 E C 1.812 178.440 176.600 0.047 0.000 1.029 88 E CA 0.342 56.746 56.400 0.006 0.000 0.865 88 E CB -0.287 29.409 29.700 -0.006 0.000 0.833 88 E HN 0.470 nan 8.360 nan 0.000 0.510 89 E N 0.804 121.041 120.200 0.062 0.000 2.031 89 E HA -0.121 4.232 4.350 0.005 0.000 0.193 89 E C 1.161 177.853 176.600 0.154 0.000 0.994 89 E CA 1.470 57.928 56.400 0.097 0.000 0.800 89 E CB 0.299 30.059 29.700 0.100 0.000 0.752 89 E HN 0.093 nan 8.360 nan 0.000 0.447 90 S N -1.085 114.725 115.700 0.183 0.000 2.520 90 S HA 0.301 4.773 4.470 0.005 0.000 0.219 90 S C 0.902 175.549 174.600 0.080 0.000 1.028 90 S CA 0.202 58.565 58.200 0.272 0.000 0.921 90 S CB 1.141 64.572 63.200 0.384 0.000 0.844 90 S HN 0.575 nan 8.310 nan 0.000 0.495 91 G N 2.604 111.437 108.800 0.056 0.000 2.566 91 G HA2 -0.222 3.741 3.960 0.005 0.000 0.280 91 G HA3 -0.222 3.741 3.960 0.005 0.000 0.280 91 G C -1.231 173.622 174.900 -0.078 0.000 1.225 91 G CA 0.306 45.412 45.100 0.009 0.000 0.966 91 G HN 0.396 nan 8.290 nan 0.000 0.560 92 D N -0.187 120.147 120.400 -0.110 0.000 2.198 92 D HA 0.626 5.269 4.640 0.005 0.000 0.247 92 D C -0.166 175.979 176.300 -0.259 0.000 1.010 92 D CA -0.168 53.737 54.000 -0.158 0.000 0.880 92 D CB 1.870 42.621 40.800 -0.081 0.000 1.209 92 D HN 0.497 nan 8.370 nan 0.000 0.451 93 V N 0.984 120.712 119.914 -0.310 0.000 2.525 93 V HA 0.213 4.336 4.120 0.005 0.000 0.299 93 V C 0.128 176.117 176.094 -0.174 0.000 1.034 93 V CA -0.895 61.215 62.300 -0.318 0.000 0.863 93 V CB 1.597 33.060 31.823 -0.601 0.000 0.999 93 V HN 0.751 nan 8.190 nan 0.000 0.423 94 S N 3.672 119.312 115.700 -0.099 0.000 3.559 94 S HA -0.196 4.277 4.470 0.005 0.000 0.369 94 S C 1.347 175.910 174.600 -0.061 0.000 0.987 94 S CA 1.439 59.604 58.200 -0.059 0.000 1.187 94 S CB -1.213 61.962 63.200 -0.041 0.000 0.914 94 S HN 2.352 nan 8.310 nan 0.000 0.480 95 G N -0.285 108.476 108.800 -0.064 0.000 2.143 95 G HA2 -0.291 3.672 3.960 0.005 0.000 0.248 95 G HA3 -0.291 3.672 3.960 0.005 0.000 0.248 95 G C -0.289 174.571 174.900 -0.066 0.000 0.991 95 G CA 0.674 45.742 45.100 -0.054 0.000 0.689 95 G HN 0.693 nan 8.290 nan 0.000 0.522 96 K N -0.034 120.310 120.400 -0.094 0.000 2.427 96 K HA 0.479 4.802 4.320 0.005 0.000 0.252 96 K C -0.742 175.778 176.600 -0.134 0.000 0.931 96 K CA -0.892 55.329 56.287 -0.111 0.000 0.793 96 K CB 1.750 34.179 32.500 -0.119 0.000 1.211 96 K HN 0.133 nan 8.250 nan 0.000 0.426 97 E N 3.089 123.209 120.200 -0.133 0.000 2.029 97 E HA 0.027 4.380 4.350 0.005 0.000 0.276 97 E C 0.955 177.437 176.600 -0.198 0.000 1.163 97 E CA -0.108 56.212 56.400 -0.133 0.000 0.909 97 E CB 0.161 29.752 29.700 -0.183 0.000 1.046 97 E HN 0.410 nan 8.360 nan 0.000 0.406 98 I N 2.807 123.291 120.570 -0.143 0.000 2.248 98 I HA -0.317 3.855 4.170 0.005 0.000 0.248 98 I C 1.961 178.078 176.117 -0.001 0.000 1.107 98 I CA 1.494 62.717 61.300 -0.128 0.000 1.373 98 I CB -0.889 36.969 38.000 -0.237 0.000 1.055 98 I HN 0.696 nan 8.210 nan 0.000 0.418 99 Y N 0.753 121.067 120.300 0.024 0.000 2.207 99 Y HA -0.182 4.371 4.550 0.004 0.000 0.287 99 Y C 2.326 178.278 175.900 0.087 0.000 1.156 99 Y CA 1.316 59.468 58.100 0.087 0.000 1.182 99 Y CB -1.274 37.232 38.460 0.078 0.000 0.979 99 Y HN 0.045 nan 8.280 nan 0.000 0.521 100 L N 0.077 120.868 121.223 -0.719 0.000 2.056 100 L HA -0.147 4.195 4.340 0.005 0.000 0.207 100 L C 2.615 179.391 176.870 -0.158 0.000 1.078 100 L CA 1.393 55.946 54.840 -0.479 0.000 0.749 100 L CB -0.517 41.211 42.059 -0.552 0.000 0.901 100 L HN 0.286 nan 8.230 nan 0.000 0.433 101 I N -0.121 120.372 120.570 -0.129 0.000 2.142 101 I HA -0.315 3.858 4.170 0.005 0.000 0.240 101 I C 2.118 178.249 176.117 0.023 0.000 1.078 101 I CA 1.412 62.686 61.300 -0.043 0.000 1.343 101 I CB -0.380 37.596 38.000 -0.039 0.000 1.046 101 I HN 0.253 nan 8.210 nan 0.000 0.405 102 D N 0.243 120.688 120.400 0.076 0.000 2.117 102 D HA -0.129 4.514 4.640 0.005 0.000 0.198 102 D C 2.259 178.583 176.300 0.041 0.000 0.982 102 D CA 1.528 55.623 54.000 0.159 0.000 0.828 102 D CB -0.404 40.580 40.800 0.306 0.000 0.967 102 D HN 0.261 nan 8.370 nan 0.000 0.464 103 T N 0.500 115.068 114.554 0.023 0.000 2.777 103 T HA -0.082 4.271 4.350 0.005 0.000 0.266 103 T C 2.006 176.665 174.700 -0.068 0.000 1.040 103 T CA 1.357 63.339 62.100 -0.196 0.000 1.141 103 T CB -0.267 68.630 68.868 0.048 0.000 0.868 103 T HN 0.177 nan 8.240 nan 0.000 0.444 104 A N 1.309 124.177 122.820 0.081 0.000 1.902 104 A HA -0.029 4.294 4.320 0.005 0.000 0.217 104 A C 2.274 179.994 177.584 0.227 0.000 1.181 104 A CA 1.182 53.369 52.037 0.249 0.000 0.623 104 A CB -0.830 18.250 19.000 0.133 0.000 0.818 104 A HN 0.507 nan 8.150 nan 0.000 0.443 105 I N 0.026 120.653 120.570 0.094 0.000 2.118 105 I HA -0.255 3.918 4.170 0.005 0.000 0.241 105 I C 1.992 178.111 176.117 0.003 0.000 1.070 105 I CA 0.772 62.113 61.300 0.068 0.000 1.327 105 I CB -0.657 37.353 38.000 0.017 0.000 1.034 105 I HN 0.393 nan 8.210 nan 0.000 0.405 109 H N 0.917 120.029 119.070 0.071 0.000 2.353 109 H HA -0.065 4.494 4.556 0.006 0.000 0.300 109 H C 1.606 176.911 175.328 -0.038 0.000 1.090 109 H CA 1.456 57.524 56.048 0.034 0.000 1.327 109 H CB 0.308 30.090 29.762 0.034 0.000 1.383 109 H HN 0.152 nan 8.280 nan 0.000 0.508 110 I N 0.524 121.094 120.570 0.000 0.000 2.099 110 I HA -0.243 3.930 4.170 0.005 0.000 0.239 110 I C 2.634 178.697 176.117 -0.090 0.000 1.066 110 I CA 0.979 62.190 61.300 -0.148 0.000 1.324 110 I CB -1.044 36.766 38.000 -0.316 0.000 1.037 110 I HN 0.080 nan 8.210 nan 0.000 0.401 111 V N 1.149 121.019 119.914 -0.074 0.000 2.255 111 V HA -0.279 3.844 4.120 0.005 0.000 0.247 111 V C 2.650 178.758 176.094 0.024 0.000 1.051 111 V CA 1.682 63.967 62.300 -0.025 0.000 1.018 111 V CB -0.580 31.259 31.823 0.027 0.000 0.641 111 V HN 0.330 nan 8.190 nan 0.000 0.445 112 L N 0.159 121.401 121.223 0.031 0.000 2.017 112 L HA -0.088 4.255 4.340 0.005 0.000 0.208 112 L C 2.690 179.542 176.870 -0.030 0.000 1.073 112 L CA 1.789 56.620 54.840 -0.015 0.000 0.745 112 L CB -1.277 40.754 42.059 -0.046 0.000 0.894 112 L HN 0.476 nan 8.230 nan 0.000 0.432 113 G N -0.270 108.518 108.800 -0.020 0.000 2.446 113 G HA2 -0.291 3.672 3.960 0.005 0.000 0.217 113 G HA3 -0.291 3.672 3.960 0.005 0.000 0.217 113 G C 1.791 176.694 174.900 0.004 0.000 1.168 113 G CA 0.927 46.019 45.100 -0.014 0.000 0.771 113 G HN 0.471 nan 8.290 nan 0.000 0.551 114 A N 0.345 123.180 122.820 0.025 0.000 1.892 114 A HA -0.113 4.210 4.320 0.005 0.000 0.218 114 A C 2.549 180.174 177.584 0.069 0.000 1.188 114 A CA 2.734 54.832 52.037 0.102 0.000 0.631 114 A CB -1.162 17.896 19.000 0.096 0.000 0.822 114 A HN 0.331 nan 8.150 nan 0.000 0.447 115 T N -0.447 114.124 114.554 0.029 0.000 2.708 115 T HA -0.164 4.189 4.350 0.005 0.000 0.266 115 T C 1.678 176.351 174.700 -0.044 0.000 1.037 115 T CA 1.705 63.804 62.100 -0.000 0.000 1.146 115 T CB -0.505 68.356 68.868 -0.013 0.000 0.865 115 T HN 0.686 nan 8.240 nan 0.000 0.435 116 D N 0.924 121.293 120.400 -0.052 0.000 2.158 116 D HA -0.138 4.505 4.640 0.005 0.000 0.197 116 D C 1.967 178.214 176.300 -0.089 0.000 0.995 116 D CA 0.992 54.956 54.000 -0.061 0.000 0.846 116 D CB -0.002 40.772 40.800 -0.043 0.000 0.941 116 D HN 0.220 nan 8.370 nan 0.000 0.456 117 E N -1.063 119.069 120.200 -0.114 0.000 2.489 117 E HA 0.172 4.525 4.350 0.005 0.000 0.193 117 E C 1.392 177.715 176.600 -0.461 0.000 1.057 117 E CA 0.685 56.946 56.400 -0.232 0.000 0.866 117 E CB 0.539 30.129 29.700 -0.183 0.000 0.916 117 E HN 0.425 nan 8.360 nan 0.000 0.500 118 G N 0.852 109.462 108.800 -0.317 0.000 2.141 118 G HA2 -0.248 3.715 3.960 0.005 0.000 0.231 118 G HA3 -0.248 3.715 3.960 0.005 0.000 0.231 118 G C -0.367 174.399 174.900 -0.223 0.000 0.984 118 G CA -0.163 44.760 45.100 -0.295 0.000 0.660 118 G HN 0.129 nan 8.290 nan 0.000 0.525 119 Y N 0.428 120.747 120.300 0.032 0.000 2.409 119 Y HA 0.668 5.221 4.550 0.004 0.000 0.339 119 Y C 1.017 176.975 175.900 0.098 0.000 1.033 119 Y CA -0.868 57.274 58.100 0.069 0.000 1.094 119 Y CB 1.561 40.040 38.460 0.033 0.000 1.210 119 Y HN 0.292 nan 8.280 nan 0.000 0.456 120 G N 0.447 109.479 108.800 0.386 0.000 2.504 120 G HA2 0.601 4.563 3.960 0.005 0.000 0.288 120 G HA3 0.601 4.563 3.960 0.005 0.000 0.288 120 G C -0.618 174.500 174.900 0.363 0.000 1.182 120 G CA -0.382 44.916 45.100 0.329 0.000 0.894 120 G HN 0.706 nan 8.290 nan 0.000 0.521 121 T N -3.676 111.035 114.554 0.261 0.000 2.816 121 T HA 0.547 4.900 4.350 0.005 0.000 0.299 121 T C -1.272 173.546 174.700 0.197 0.000 1.230 121 T CA -0.871 61.339 62.100 0.184 0.000 1.007 121 T CB 1.680 70.573 68.868 0.042 0.000 1.289 121 T HN 1.140 nan 8.240 nan 0.000 0.508 122 C N 1.219 120.612 119.300 0.156 0.000 2.705 122 C HA 0.610 5.073 4.460 0.005 0.000 0.369 122 C C -1.444 173.661 174.990 0.191 0.000 1.069 122 C CA -0.995 58.139 59.018 0.193 0.000 1.260 122 C CB -0.586 27.276 27.740 0.203 0.000 1.764 122 C HN 0.919 nan 8.230 nan 0.000 0.469 123 W N 5.812 127.162 121.300 0.084 0.000 2.251 123 W HA 0.528 5.190 4.660 0.004 0.000 0.327 123 W C 0.168 176.744 176.519 0.095 0.000 1.361 123 W CA 0.020 57.416 57.345 0.086 0.000 1.234 123 W CB 0.486 29.984 29.460 0.064 0.000 1.212 123 W HN 0.485 nan 8.180 nan 0.000 0.557 124 I N 3.977 124.762 120.570 0.359 0.000 2.468 124 I HA 0.309 4.482 4.170 0.005 0.000 0.285 124 I C 0.528 176.871 176.117 0.377 0.000 1.039 124 I CA -0.370 61.117 61.300 0.312 0.000 1.074 124 I CB 1.737 39.902 38.000 0.274 0.000 1.228 124 I HN 0.626 nan 8.210 nan 0.000 0.436 125 A N 4.525 127.451 122.820 0.176 0.000 2.287 125 A HA 0.666 4.989 4.320 0.005 0.000 0.214 125 A C 0.905 178.087 177.584 -0.671 0.000 1.228 125 A CA 0.201 52.198 52.037 -0.067 0.000 0.939 125 A CB 0.479 19.489 19.000 0.018 0.000 0.992 125 A HN 0.633 nan 8.150 nan 0.000 0.502 126 A N 0.877 123.447 122.820 -0.416 0.000 2.253 126 A HA 0.702 5.025 4.320 0.005 0.000 0.316 126 A C -0.552 176.889 177.584 -0.238 0.000 1.327 126 A CA -0.392 51.409 52.037 -0.394 0.000 0.917 126 A CB -0.523 18.398 19.000 -0.131 0.000 1.162 126 A HN 0.997 nan 8.150 nan 0.000 0.535 127 F N -0.193 119.785 119.950 0.045 0.000 2.741 127 F HA 0.432 4.961 4.527 0.004 0.000 0.311 127 F C -0.665 175.153 175.800 0.030 0.000 1.149 127 F CA -1.874 56.149 58.000 0.038 0.000 0.930 127 F CB 0.904 39.930 39.000 0.042 0.000 1.312 127 F HN 0.311 nan 8.300 nan 0.000 0.450 128 N N 1.993 120.873 118.700 0.301 0.000 2.406 128 N HA -0.006 4.737 4.740 0.005 0.000 0.269 128 N C 0.798 176.455 175.510 0.244 0.000 1.210 128 N CA 0.599 53.769 53.050 0.200 0.000 0.966 128 N CB 0.615 39.170 38.487 0.113 0.000 1.293 128 N HN 0.976 nan 8.380 nan 0.000 0.491 129 E N 3.403 123.787 120.200 0.306 0.000 2.085 129 E HA -0.231 4.122 4.350 0.005 0.000 0.194 129 E C 0.652 177.300 176.600 0.080 0.000 0.994 129 E CA 1.085 57.639 56.400 0.256 0.000 0.801 129 E CB 0.186 30.046 29.700 0.266 0.000 0.743 129 E HN 0.539 nan 8.360 nan 0.000 0.453 130 N N 0.679 119.416 118.700 0.062 0.000 2.149 130 N HA -0.142 4.601 4.740 0.005 0.000 0.188 130 N C 1.542 177.053 175.510 0.003 0.000 1.019 130 N CA 0.896 53.956 53.050 0.018 0.000 0.857 130 N CB -0.115 38.382 38.487 0.017 0.000 0.997 130 N HN 0.105 nan 8.380 nan 0.000 0.426 131 K N 0.885 121.294 120.400 0.016 0.000 2.148 131 K HA 0.079 4.401 4.320 0.005 0.000 0.204 131 K C 2.095 178.678 176.600 -0.028 0.000 1.050 131 K CA 0.379 56.666 56.287 0.001 0.000 0.942 131 K CB -0.222 32.288 32.500 0.017 0.000 0.724 131 K HN 0.289 nan 8.250 nan 0.000 0.446 132 I N 0.888 121.424 120.570 -0.057 0.000 2.353 132 I HA -0.241 3.931 4.170 0.005 0.000 0.248 132 I C 2.069 178.132 176.117 -0.091 0.000 1.119 132 I CA 1.105 62.336 61.300 -0.115 0.000 1.417 132 I CB -0.133 37.705 38.000 -0.270 0.000 1.078 132 I HN 0.105 nan 8.210 nan 0.000 0.421 133 K N 0.813 121.165 120.400 -0.080 0.000 2.097 133 K HA -0.189 4.134 4.320 0.005 0.000 0.206 133 K C 1.965 178.528 176.600 -0.061 0.000 1.049 133 K CA 1.410 57.645 56.287 -0.087 0.000 0.933 133 K CB -0.120 32.325 32.500 -0.093 0.000 0.717 133 K HN 0.355 nan 8.250 nan 0.000 0.442 134 E N 0.589 120.763 120.200 -0.043 0.000 2.051 134 E HA -0.184 4.169 4.350 0.005 0.000 0.192 134 E C 2.107 178.694 176.600 -0.022 0.000 0.991 134 E CA 1.067 57.450 56.400 -0.029 0.000 0.799 134 E CB -0.124 29.564 29.700 -0.019 0.000 0.748 134 E HN 0.336 nan 8.360 nan 0.000 0.449 135 A N 1.113 123.919 122.820 -0.023 0.000 1.877 135 A HA -0.144 4.179 4.320 0.005 0.000 0.216 135 A C 2.046 179.627 177.584 -0.005 0.000 1.186 135 A CA 1.202 53.230 52.037 -0.015 0.000 0.620 135 A CB -0.468 18.519 19.000 -0.022 0.000 0.822 135 A HN 0.159 nan 8.150 nan 0.000 0.443 136 L N -2.137 119.084 121.223 -0.004 0.000 2.607 136 L HA 0.156 4.499 4.340 0.005 0.000 0.228 136 L C 0.081 176.982 176.870 0.051 0.000 1.123 136 L CA 0.060 54.919 54.840 0.031 0.000 0.890 136 L CB -0.141 41.946 42.059 0.047 0.000 1.103 136 L HN 0.310 nan 8.230 nan 0.000 0.468 137 K N 0.931 121.338 120.400 0.011 0.000 3.162 137 K HA -0.155 4.168 4.320 0.005 0.000 0.268 137 K C -0.357 176.236 176.600 -0.011 0.000 1.062 137 K CA 0.462 56.754 56.287 0.010 0.000 0.769 137 K CB -1.590 30.929 32.500 0.032 0.000 1.274 137 K HN 0.281 nan 8.250 nan 0.000 0.478 138 I N 1.253 121.751 120.570 -0.119 0.000 2.342 138 I HA 0.191 4.364 4.170 0.005 0.000 0.291 138 I C -1.845 174.068 176.117 -0.341 0.000 1.010 138 I CA -2.553 58.525 61.300 -0.371 0.000 1.308 138 I CB 0.894 38.663 38.000 -0.385 0.000 1.400 138 I HN -0.126 nan 8.210 nan 0.000 0.488 139 P HA -0.054 nan 4.420 nan 0.000 0.265 139 P C 0.075 177.237 177.300 -0.229 0.000 1.187 139 P CA 0.116 63.065 63.100 -0.252 0.000 0.766 139 P CB 0.615 32.187 31.700 -0.213 0.000 0.820 140 D N 1.804 122.119 120.400 -0.142 0.000 2.312 140 D HA -0.125 4.518 4.640 0.005 0.000 0.211 140 D C 1.274 177.507 176.300 -0.113 0.000 0.964 140 D CA 0.769 54.701 54.000 -0.114 0.000 0.877 140 D CB -0.258 40.498 40.800 -0.073 0.000 0.924 140 D HN 0.373 nan 8.370 nan 0.000 0.515 141 N N 0.067 118.695 118.700 -0.120 0.000 2.521 141 N HA -0.079 4.664 4.740 0.005 0.000 0.188 141 N C 0.649 176.066 175.510 -0.156 0.000 1.146 141 N CA 0.116 53.098 53.050 -0.113 0.000 0.893 141 N CB 0.137 38.572 38.487 -0.085 0.000 0.975 141 N HN 0.228 nan 8.380 nan 0.000 0.451 142 L N 0.454 121.551 121.223 -0.210 0.000 2.400 142 L HA 0.445 4.788 4.340 0.005 0.000 0.264 142 L C 0.432 177.173 176.870 -0.215 0.000 1.061 142 L CA -0.995 53.693 54.840 -0.254 0.000 0.799 142 L CB 0.835 42.657 42.059 -0.395 0.000 1.240 142 L HN -0.118 nan 8.230 nan 0.000 0.461 143 R N 0.570 120.949 120.500 -0.202 0.000 2.599 143 R HA 0.456 4.799 4.340 0.005 0.000 0.295 143 R C -1.203 175.100 176.300 0.005 0.000 0.963 143 R CA -0.863 55.185 56.100 -0.087 0.000 0.883 143 R CB 1.834 32.074 30.300 -0.100 0.000 1.171 143 R HN 0.246 nan 8.270 nan 0.000 0.450 144 V N 3.699 123.664 119.914 0.084 0.000 2.389 144 V HA 0.082 4.205 4.120 0.005 0.000 0.264 144 V C 1.436 177.734 176.094 0.340 0.000 1.049 144 V CA -0.198 62.183 62.300 0.134 0.000 0.932 144 V CB 1.130 32.958 31.823 0.007 0.000 1.011 144 V HN 0.544 nan 8.190 nan 0.000 0.475 145 V N 3.882 123.980 119.914 0.307 0.000 2.331 145 V HA 0.337 4.460 4.120 0.005 0.000 0.242 145 V C 0.937 177.286 176.094 0.425 0.000 1.034 145 V CA 1.681 64.188 62.300 0.346 0.000 1.027 145 V CB -0.051 31.946 31.823 0.290 0.000 0.667 145 V HN 0.965 nan 8.190 nan 0.000 0.457 146 A N -0.351 122.709 122.820 0.399 0.000 2.566 146 A HA 0.765 5.088 4.320 0.005 0.000 0.290 146 A C -1.868 175.851 177.584 0.225 0.000 1.071 146 A CA -0.427 51.861 52.037 0.418 0.000 0.658 146 A CB 1.552 20.786 19.000 0.389 0.000 1.285 146 A HN 0.535 nan 8.150 nan 0.000 0.427 147 L N -2.328 119.008 121.223 0.189 0.000 2.479 147 L HA 1.021 5.364 4.340 0.005 0.000 0.255 147 L C -0.464 176.399 176.870 -0.011 0.000 1.026 147 L CA -0.336 54.528 54.840 0.040 0.000 0.842 147 L CB 1.748 43.804 42.059 -0.004 0.000 1.444 147 L HN 1.092 nan 8.230 nan 0.000 0.409 148 T N 0.473 114.984 114.554 -0.072 0.000 2.956 148 T HA 0.692 5.044 4.350 0.005 0.000 0.312 148 T C -2.997 171.650 174.700 -0.088 0.000 1.151 148 T CA -1.296 60.758 62.100 -0.078 0.000 1.024 148 T CB 2.109 70.870 68.868 -0.178 0.000 1.140 148 T HN 0.772 nan 8.240 nan 0.000 0.473 149 P HA 0.384 nan 4.420 nan 0.000 0.271 149 P C -1.172 175.964 177.300 -0.274 0.000 1.233 149 P CA -0.561 62.415 63.100 -0.208 0.000 0.789 149 P CB 0.750 32.317 31.700 -0.221 0.000 0.951 150 L N 0.657 121.614 121.223 -0.443 0.000 2.476 150 L HA 0.802 5.145 4.340 0.005 0.000 0.269 150 L C -0.370 176.154 176.870 -0.577 0.000 0.965 150 L CA 0.103 54.705 54.840 -0.397 0.000 0.845 150 L CB 1.620 43.487 42.059 -0.320 0.000 1.259 150 L HN 0.760 nan 8.230 nan 0.000 0.403 151 G N 2.625 111.183 108.800 -0.404 0.000 2.451 151 G HA2 0.457 4.420 3.960 0.005 0.000 0.292 151 G HA3 0.457 4.420 3.960 0.005 0.000 0.292 151 G C -1.856 173.272 174.900 0.380 0.000 1.427 151 G CA -0.621 44.361 45.100 -0.198 0.000 0.792 151 G HN 0.369 nan 8.290 nan 0.000 0.498 152 V N 2.054 122.204 119.914 0.393 0.000 2.508 152 V HA 0.286 4.409 4.120 0.005 0.000 0.281 152 V C -1.784 174.518 176.094 0.346 0.000 1.041 152 V CA -0.860 61.673 62.300 0.388 0.000 1.016 152 V CB 1.078 33.060 31.823 0.265 0.000 0.984 152 V HN 0.514 nan 8.190 nan 0.000 0.478 153 P HA 0.122 nan 4.420 nan 0.000 0.269 153 P C -0.262 177.024 177.300 -0.023 0.000 1.209 153 P CA -0.180 62.892 63.100 -0.047 0.000 0.776 153 P CB 0.463 32.123 31.700 -0.066 0.000 0.876 154 K N 2.831 123.179 120.400 -0.087 0.000 2.326 154 K HA 0.277 4.600 4.320 0.005 0.000 0.275 154 K C -0.349 176.226 176.600 -0.042 0.000 1.018 154 K CA 0.357 56.622 56.287 -0.037 0.000 0.962 154 K CB 0.177 32.652 32.500 -0.042 0.000 0.953 154 K HN 0.549 nan 8.250 nan 0.000 0.475 166 K N 1.111 121.514 120.400 0.005 0.000 2.143 166 K HA 0.433 4.755 4.320 0.005 0.000 0.272 166 K C 0.002 176.644 176.600 0.070 0.000 1.001 166 K CA -0.875 55.433 56.287 0.035 0.000 0.915 166 K CB 0.949 33.388 32.500 -0.101 0.000 1.047 166 K HN 0.581 nan 8.250 nan 0.000 0.458 170 E N -0.229 119.908 120.200 -0.104 0.000 2.478 170 E HA 0.037 4.390 4.350 0.005 0.000 0.198 170 E C 0.877 177.037 176.600 -0.733 0.000 1.046 170 E CA 0.968 57.139 56.400 -0.381 0.000 0.870 170 E CB -0.698 28.717 29.700 -0.474 0.000 0.818 170 E HN 0.606 nan 8.360 nan 0.000 0.527 171 Y N -2.090 118.056 120.300 -0.257 0.000 2.588 171 Y HA 0.469 5.021 4.550 0.003 0.000 0.247 171 Y C 0.073 175.766 175.900 -0.345 0.000 1.157 171 Y CA -0.630 57.291 58.100 -0.298 0.000 1.215 171 Y CB 1.161 39.570 38.460 -0.086 0.000 1.245 171 Y HN 0.209 nan 8.280 nan 0.000 0.534 172 L N 0.599 121.623 121.223 -0.331 0.000 2.404 172 L HA 0.525 4.868 4.340 0.005 0.000 0.272 172 L C -1.706 175.054 176.870 -0.183 0.000 0.980 172 L CA -0.931 53.793 54.840 -0.193 0.000 0.836 172 L CB 0.659 42.684 42.059 -0.056 0.000 1.238 172 L HN -0.089 nan 8.230 nan 0.000 0.408 173 Y N 4.377 124.729 120.300 0.087 0.000 2.567 173 Y HA 0.655 5.207 4.550 0.004 0.000 0.333 173 Y C -0.338 175.687 175.900 0.208 0.000 1.106 173 Y CA -1.280 56.872 58.100 0.087 0.000 1.157 173 Y CB 1.743 40.186 38.460 -0.029 0.000 1.277 173 Y HN 0.469 nan 8.280 nan 0.000 0.490 174 I N 2.156 122.947 120.570 0.369 0.000 2.382 174 I HA 0.351 4.524 4.170 0.005 0.000 0.286 174 I C -0.134 176.076 176.117 0.155 0.000 1.002 174 I CA -0.047 61.420 61.300 0.279 0.000 1.135 174 I CB 0.522 38.618 38.000 0.161 0.000 1.288 174 I HN 0.733 nan 8.210 nan 0.000 0.448 175 D N 3.332 123.818 120.400 0.143 0.000 2.628 175 D HA -0.296 4.347 4.640 0.005 0.000 0.161 175 D C 0.213 176.563 176.300 0.083 0.000 1.667 175 D CA 1.847 55.900 54.000 0.089 0.000 1.663 175 D CB -0.464 40.366 40.800 0.049 0.000 1.324 175 D HN 0.640 nan 8.370 nan 0.000 0.418 176 K N -0.297 120.150 120.400 0.079 0.000 2.513 176 K HA 0.178 4.501 4.320 0.005 0.000 0.251 176 K C -1.022 175.579 176.600 0.002 0.000 0.939 176 K CA -0.789 55.529 56.287 0.052 0.000 0.793 176 K CB 1.422 33.924 32.500 0.002 0.000 1.241 176 K HN 0.106 nan 8.250 nan 0.000 0.431 177 W N 4.619 125.819 121.300 -0.166 0.000 2.347 177 W HA 0.080 4.742 4.660 0.002 0.000 0.333 177 W C 0.566 176.701 176.519 -0.641 0.000 1.383 177 W CA 2.410 59.543 57.345 -0.354 0.000 1.283 177 W CB 0.309 29.667 29.460 -0.170 0.000 1.253 177 W HN 1.019 nan 8.180 nan 0.000 0.563 178 G N 3.463 111.037 108.800 -2.043 0.000 2.213 178 G HA2 -0.264 3.699 3.960 0.005 0.000 0.236 178 G HA3 -0.264 3.699 3.960 0.005 0.000 0.236 178 G C 0.153 174.594 174.900 -0.764 0.000 0.991 178 G CA 0.238 44.484 45.100 -1.423 0.000 0.629 178 G HN 0.550 nan 8.290 nan 0.000 0.517 179 T N 1.967 116.191 114.554 -0.549 0.000 2.727 179 T HA 0.525 4.878 4.350 0.005 0.000 0.298 179 T C 0.553 175.309 174.700 0.095 0.000 0.942 179 T CA 0.692 62.702 62.100 -0.149 0.000 0.997 179 T CB 1.421 70.241 68.868 -0.080 0.000 0.917 179 T HN 0.712 nan 8.240 nan 0.000 0.487 180 S N 4.435 120.209 115.700 0.125 0.000 2.546 180 S HA 0.113 4.586 4.470 0.005 0.000 0.290 180 S C 0.293 174.993 174.600 0.167 0.000 1.262 180 S CA -0.664 57.651 58.200 0.193 0.000 1.083 180 S CB -0.383 62.872 63.200 0.092 0.000 0.859 180 S HN 0.503 nan 8.310 nan 0.000 0.495 184 S N 0.850 116.496 115.700 -0.089 0.000 2.578 184 S HA 0.573 5.046 4.470 0.005 0.000 0.283 184 S C 0.289 174.797 174.600 -0.153 0.000 1.195 184 S CA 0.096 58.225 58.200 -0.117 0.000 1.050 184 S CB 1.081 64.201 63.200 -0.134 0.000 1.012 184 S HN 0.416 nan 8.310 nan 0.000 0.511 185 N N 0.000 118.632 118.700 -0.113 0.000 1.763 185 N HA 0.000 4.743 4.740 0.005 0.000 0.220 185 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 185 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667