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 2gao_1_B DATA FIRST_RESID 14 DATA SEQUENCE SVLQFLGLYK KSGKLVFLGL DNAGKTTLLH MLKXXXXXXX VPTLHPTSEE DATA SEQUENCE LTIAGMTFTT FDLXXXXXXX RVWKNYLPAI NGIVFLVDCA DHSRLVESKV DATA SEQUENCE ELNALMTDET ISNVPILILG NKIDRTDAIS EEKLREIFGL YGQTTGKGNV DATA SEQUENCE TLKELNARPM EVFMCSVLKR QGYGEGFRWL SQYID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.649 174.600 0.082 0.000 1.055 14 S CA 0.000 58.232 58.200 0.053 0.000 1.107 14 S CB 0.000 63.210 63.200 0.017 0.000 0.593 15 V N 3.614 123.577 119.914 0.081 0.000 2.295 15 V HA -0.033 4.087 4.120 -0.000 0.000 0.246 15 V C 2.390 178.577 176.094 0.155 0.000 1.049 15 V CA 2.237 64.600 62.300 0.105 0.000 1.024 15 V CB -0.648 31.196 31.823 0.035 0.000 0.648 15 V HN 0.552 nan 8.190 nan 0.000 0.447 16 L N -0.847 120.471 121.223 0.158 0.000 2.083 16 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 16 L C 2.612 179.600 176.870 0.195 0.000 1.083 16 L CA 1.691 56.646 54.840 0.192 0.000 0.752 16 L CB -0.639 41.556 42.059 0.228 0.000 0.899 16 L HN 0.392 nan 8.230 nan 0.000 0.433 17 Q N -0.696 119.217 119.800 0.189 0.000 2.096 17 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 17 Q C 2.147 178.216 176.000 0.114 0.000 0.982 17 Q CA 1.833 57.696 55.803 0.098 0.000 0.850 17 Q CB -0.190 28.503 28.738 -0.074 0.000 0.901 17 Q HN 0.402 nan 8.270 nan 0.000 0.422 18 F N 0.680 120.624 119.950 -0.011 0.000 2.202 18 F HA -0.141 4.386 4.527 0.000 0.000 0.301 18 F C 1.345 177.147 175.800 0.003 0.000 1.082 18 F CA 1.196 59.181 58.000 -0.024 0.000 1.313 18 F CB 0.029 39.002 39.000 -0.046 0.000 1.024 18 F HN -0.021 nan 8.300 nan 0.000 0.495 19 L N -0.350 120.771 121.223 -0.169 0.000 2.592 19 L HA 0.275 4.614 4.340 -0.000 0.000 0.227 19 L C 1.727 178.588 176.870 -0.014 0.000 1.127 19 L CA 0.554 55.276 54.840 -0.196 0.000 0.884 19 L CB -0.817 41.161 42.059 -0.135 0.000 1.065 19 L HN 0.377 nan 8.230 nan 0.000 0.457 20 G N 0.596 109.400 108.800 0.007 0.000 2.148 20 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.254 20 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.254 20 G C 0.540 175.494 174.900 0.091 0.000 0.981 20 G CA 0.219 45.343 45.100 0.040 0.000 0.670 20 G HN 0.352 nan 8.290 nan 0.000 0.528 21 L N -0.416 120.889 121.223 0.137 0.000 2.857 21 L HA 0.354 4.694 4.340 -0.000 0.000 0.249 21 L C 1.020 177.987 176.870 0.161 0.000 1.172 21 L CA -0.869 54.060 54.840 0.150 0.000 0.980 21 L CB 0.143 42.322 42.059 0.200 0.000 1.299 21 L HN 0.280 nan 8.230 nan 0.000 0.535 22 Y N 3.006 123.334 120.300 0.046 0.000 2.632 22 Y HA -0.055 4.495 4.550 -0.000 0.000 0.329 22 Y C 1.092 177.006 175.900 0.023 0.000 1.174 22 Y CA 0.056 58.178 58.100 0.037 0.000 1.469 22 Y CB 0.280 38.759 38.460 0.033 0.000 1.242 22 Y HN 0.082 nan 8.280 nan 0.000 0.540 23 K N 1.887 122.042 120.400 -0.408 0.000 3.529 23 K HA -0.264 4.056 4.320 -0.000 0.000 0.313 23 K C -0.456 176.071 176.600 -0.122 0.000 1.316 23 K CA 1.051 57.152 56.287 -0.311 0.000 0.988 23 K CB -1.314 31.014 32.500 -0.287 0.000 1.252 23 K HN 0.727 nan 8.250 nan 0.000 0.438 24 K N 1.598 121.962 120.400 -0.061 0.000 2.174 24 K HA 0.292 4.612 4.320 -0.000 0.000 0.275 24 K C 0.464 177.038 176.600 -0.044 0.000 1.015 24 K CA -0.071 56.198 56.287 -0.030 0.000 0.933 24 K CB 1.327 33.832 32.500 0.008 0.000 1.025 24 K HN 0.203 nan 8.250 nan 0.000 0.463 25 S N 0.871 116.545 115.700 -0.044 0.000 2.596 25 S HA 0.771 5.241 4.470 -0.000 0.000 0.318 25 S C -0.188 174.382 174.600 -0.049 0.000 1.097 25 S CA -0.550 57.618 58.200 -0.053 0.000 1.080 25 S CB 1.509 64.680 63.200 -0.049 0.000 0.991 25 S HN 0.840 nan 8.310 nan 0.000 0.471 26 G N 2.206 110.962 108.800 -0.074 0.000 2.490 26 G HA2 0.556 4.516 3.960 -0.000 0.000 0.308 26 G HA3 0.556 4.516 3.960 -0.000 0.000 0.308 26 G C -2.164 172.670 174.900 -0.111 0.000 1.286 26 G CA -1.006 44.056 45.100 -0.063 0.000 0.825 26 G HN 0.663 nan 8.290 nan 0.000 0.479 27 K N 0.195 120.555 120.400 -0.067 0.000 2.541 27 K HA 0.553 4.872 4.320 -0.000 0.000 0.250 27 K C -1.243 175.355 176.600 -0.004 0.000 0.950 27 K CA -0.503 55.742 56.287 -0.071 0.000 0.805 27 K CB 2.447 34.954 32.500 0.012 0.000 1.166 27 K HN 0.317 nan 8.250 nan 0.000 0.430 28 L N 2.516 123.715 121.223 -0.040 0.000 2.346 28 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 28 L C -0.518 176.427 176.870 0.126 0.000 1.006 28 L CA -1.314 53.612 54.840 0.144 0.000 0.817 28 L CB 1.963 44.241 42.059 0.365 0.000 1.272 28 L HN 0.302 nan 8.230 nan 0.000 0.421 29 V N 3.449 123.506 119.914 0.239 0.000 2.435 29 V HA 0.494 4.614 4.120 -0.000 0.000 0.290 29 V C -0.846 175.506 176.094 0.430 0.000 1.030 29 V CA -0.299 62.145 62.300 0.241 0.000 0.881 29 V CB 1.418 33.447 31.823 0.342 0.000 0.983 29 V HN 0.386 nan 8.190 nan 0.000 0.445 30 F N 7.403 127.410 119.950 0.095 0.000 2.361 30 F HA 0.593 5.120 4.527 -0.000 0.000 0.364 30 F C 0.156 175.936 175.800 -0.033 0.000 1.120 30 F CA -1.103 56.913 58.000 0.027 0.000 1.102 30 F CB 0.668 39.664 39.000 -0.006 0.000 1.183 30 F HN 0.252 nan 8.300 nan 0.000 0.476 31 L N 1.758 123.044 121.223 0.106 0.000 2.303 31 L HA 1.015 5.355 4.340 -0.000 0.000 0.266 31 L C 0.356 177.031 176.870 -0.325 0.000 1.011 31 L CA -0.819 53.982 54.840 -0.065 0.000 0.818 31 L CB 2.352 44.383 42.059 -0.047 0.000 1.326 31 L HN 0.718 nan 8.230 nan 0.000 0.435 32 G N 0.270 108.838 108.800 -0.387 0.000 2.361 32 G HA2 0.163 4.123 3.960 -0.000 0.000 0.305 32 G HA3 0.163 4.123 3.960 -0.000 0.000 0.305 32 G C -1.591 173.153 174.900 -0.261 0.000 1.367 32 G CA -1.105 43.620 45.100 -0.624 0.000 0.951 32 G HN 0.406 nan 8.290 nan 0.000 0.615 33 L N 1.436 122.545 121.223 -0.191 0.000 2.452 33 L HA 0.261 4.600 4.340 -0.000 0.000 0.267 33 L C 1.170 178.003 176.870 -0.062 0.000 1.188 33 L CA -0.622 54.176 54.840 -0.070 0.000 0.821 33 L CB 0.439 42.485 42.059 -0.023 0.000 1.102 33 L HN 0.833 nan 8.230 nan 0.000 0.470 34 D N 1.635 122.023 120.400 -0.020 0.000 2.419 34 D HA -0.135 4.504 4.640 -0.000 0.000 0.236 34 D C 0.451 176.747 176.300 -0.006 0.000 1.165 34 D CA 0.035 54.035 54.000 -0.001 0.000 0.882 34 D CB 0.700 41.507 40.800 0.011 0.000 1.201 34 D HN 0.697 nan 8.370 nan 0.000 0.443 35 N N 0.043 118.750 118.700 0.011 0.000 2.965 35 N HA -0.242 4.498 4.740 -0.000 0.000 0.232 35 N C 0.954 176.453 175.510 -0.017 0.000 0.913 35 N CA 1.537 54.591 53.050 0.007 0.000 0.981 35 N CB -1.314 37.174 38.487 0.001 0.000 1.077 35 N HN 0.546 nan 8.380 nan 0.000 0.589 36 A N -0.185 122.606 122.820 -0.048 0.000 1.969 36 A HA 0.425 4.745 4.320 -0.000 0.000 0.218 36 A C 1.853 179.387 177.584 -0.083 0.000 1.169 36 A CA 2.042 54.026 52.037 -0.089 0.000 0.635 36 A CB -0.435 18.465 19.000 -0.168 0.000 0.810 36 A HN 1.495 nan 8.150 nan 0.000 0.445 37 G N -1.633 107.128 108.800 -0.066 0.000 2.155 37 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.130 37 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.130 37 G C 0.699 175.545 174.900 -0.090 0.000 1.027 37 G CA 0.463 45.523 45.100 -0.067 0.000 0.705 37 G HN 0.423 nan 8.290 nan 0.000 0.496 38 K N -0.103 120.251 120.400 -0.077 0.000 2.057 38 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 38 K C 2.468 179.060 176.600 -0.013 0.000 1.050 38 K CA 1.768 58.036 56.287 -0.031 0.000 0.935 38 K CB -0.165 32.336 32.500 0.002 0.000 0.715 38 K HN 0.278 nan 8.250 nan 0.000 0.439 39 T N 0.528 115.005 114.554 -0.128 0.000 2.904 39 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 39 T C 1.827 176.441 174.700 -0.144 0.000 1.059 39 T CA 1.459 63.411 62.100 -0.246 0.000 1.137 39 T CB -0.178 68.260 68.868 -0.716 0.000 0.879 39 T HN 0.256 nan 8.240 nan 0.000 0.467 40 T N 2.539 117.026 114.554 -0.112 0.000 2.777 40 T HA 0.007 4.356 4.350 -0.000 0.000 0.266 40 T C 1.866 176.545 174.700 -0.034 0.000 1.040 40 T CA 0.611 62.680 62.100 -0.052 0.000 1.141 40 T CB -0.385 68.453 68.868 -0.050 0.000 0.868 40 T HN 0.119 nan 8.240 nan 0.000 0.444 41 L N 1.125 122.284 121.223 -0.107 0.000 2.046 41 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 41 L C 2.153 178.953 176.870 -0.115 0.000 1.077 41 L CA 1.469 56.174 54.840 -0.224 0.000 0.747 41 L CB -0.998 40.867 42.059 -0.324 0.000 0.896 41 L HN 0.157 nan 8.230 nan 0.000 0.432 42 L N -0.701 120.542 121.223 0.033 0.000 2.046 42 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 42 L C 2.736 179.570 176.870 -0.059 0.000 1.077 42 L CA 2.071 56.916 54.840 0.008 0.000 0.747 42 L CB -0.940 41.108 42.059 -0.019 0.000 0.896 42 L HN 0.555 nan 8.230 nan 0.000 0.432 43 H N -1.040 117.964 119.070 -0.110 0.000 2.387 43 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 43 H C 1.946 177.223 175.328 -0.085 0.000 1.090 43 H CA 1.779 57.771 56.048 -0.093 0.000 1.332 43 H CB 0.189 29.900 29.762 -0.085 0.000 1.386 43 H HN 0.252 nan 8.280 nan 0.000 0.516 44 M N 0.623 120.148 119.600 -0.126 0.000 2.446 44 M HA -0.087 4.393 4.480 -0.000 0.000 0.263 44 M C 2.444 178.648 176.300 -0.160 0.000 1.066 44 M CA 0.691 55.908 55.300 -0.138 0.000 1.087 44 M CB -0.646 31.939 32.600 -0.025 0.000 1.406 44 M HN 0.317 nan 8.290 nan 0.000 0.459 45 L N -0.942 120.152 121.223 -0.215 0.000 2.249 45 L HA -0.034 4.306 4.340 -0.000 0.000 0.207 45 L C 1.303 178.063 176.870 -0.184 0.000 1.090 45 L CA 0.253 54.951 54.840 -0.236 0.000 0.802 45 L CB -0.294 41.502 42.059 -0.438 0.000 0.947 45 L HN 0.204 nan 8.230 nan 0.000 0.453 55 P HA 0.400 nan 4.420 nan 0.000 0.275 55 P C 0.967 178.307 177.300 0.066 0.000 1.228 55 P CA -0.143 62.963 63.100 0.011 0.000 0.786 55 P CB 0.859 32.573 31.700 0.023 0.000 0.927 56 T N 0.654 115.220 114.554 0.020 0.000 2.635 56 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 56 T C 0.768 175.427 174.700 -0.070 0.000 1.040 56 T CA 1.137 63.239 62.100 0.002 0.000 1.156 56 T CB -0.338 68.518 68.868 -0.021 0.000 0.863 56 T HN 0.143 nan 8.240 nan 0.000 0.430 57 L N 2.369 123.540 121.223 -0.087 0.000 2.257 57 L HA 0.381 4.721 4.340 -0.000 0.000 0.290 57 L C -0.164 176.633 176.870 -0.122 0.000 1.044 57 L CA -0.341 54.394 54.840 -0.176 0.000 0.810 57 L CB 0.426 42.425 42.059 -0.099 0.000 1.193 57 L HN 0.461 nan 8.230 nan 0.000 0.425 58 H N 2.165 121.223 119.070 -0.020 0.000 2.977 58 H HA 0.826 5.382 4.556 -0.000 0.000 0.350 58 H C -2.688 172.632 175.328 -0.014 0.000 1.238 58 H CA -2.336 53.700 56.048 -0.021 0.000 1.124 58 H CB -0.093 29.651 29.762 -0.030 0.000 1.866 58 H HN 0.326 nan 8.280 nan 0.000 0.550 59 P HA 0.019 nan 4.420 nan 0.000 0.269 59 P C 0.893 178.313 177.300 0.200 0.000 1.209 59 P CA -0.174 62.997 63.100 0.118 0.000 0.776 59 P CB 1.016 32.761 31.700 0.075 0.000 0.876 60 T N -0.326 114.296 114.554 0.114 0.000 2.849 60 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 60 T C 0.762 175.501 174.700 0.065 0.000 1.066 60 T CA 1.444 63.612 62.100 0.114 0.000 1.130 60 T CB -0.187 68.740 68.868 0.098 0.000 0.864 60 T HN 0.465 nan 8.240 nan 0.000 0.481 61 S N -0.124 115.584 115.700 0.012 0.000 2.538 61 S HA 0.607 5.077 4.470 -0.000 0.000 0.288 61 S C -1.444 173.057 174.600 -0.166 0.000 1.108 61 S CA -0.797 57.305 58.200 -0.164 0.000 0.971 61 S CB 1.549 64.650 63.200 -0.165 0.000 1.041 61 S HN 0.515 nan 8.310 nan 0.000 0.483 62 E N 1.622 121.661 120.200 -0.268 0.000 2.408 62 E HA 0.422 4.772 4.350 -0.000 0.000 0.275 62 E C -1.518 174.934 176.600 -0.247 0.000 0.935 62 E CA -0.781 55.502 56.400 -0.195 0.000 0.775 62 E CB 2.430 32.045 29.700 -0.142 0.000 1.277 62 E HN 0.650 nan 8.360 nan 0.000 0.455 63 E N 1.885 121.997 120.200 -0.148 0.000 2.293 63 E HA 0.502 4.852 4.350 -0.000 0.000 0.270 63 E C -1.939 174.634 176.600 -0.045 0.000 0.879 63 E CA -0.835 55.495 56.400 -0.116 0.000 0.756 63 E CB 1.769 31.428 29.700 -0.068 0.000 1.208 63 E HN 0.260 nan 8.360 nan 0.000 0.428 64 L N 2.734 123.956 121.223 -0.002 0.000 2.436 64 L HA 0.552 4.892 4.340 -0.000 0.000 0.268 64 L C -1.480 175.460 176.870 0.117 0.000 0.974 64 L CA -0.032 54.847 54.840 0.064 0.000 0.826 64 L CB 2.335 44.442 42.059 0.079 0.000 1.291 64 L HN 0.490 nan 8.230 nan 0.000 0.406 65 T N 6.397 120.994 114.554 0.073 0.000 2.792 65 T HA 0.669 5.018 4.350 -0.000 0.000 0.280 65 T C -0.437 174.309 174.700 0.076 0.000 0.990 65 T CA -0.058 62.068 62.100 0.044 0.000 0.960 65 T CB 0.852 69.722 68.868 0.003 0.000 0.939 65 T HN 0.449 nan 8.240 nan 0.000 0.439 66 I N 2.989 123.622 120.570 0.105 0.000 2.439 66 I HA 0.544 4.714 4.170 -0.000 0.000 0.283 66 I C 0.816 176.966 176.117 0.055 0.000 1.023 66 I CA -0.625 60.735 61.300 0.101 0.000 1.100 66 I CB 1.027 39.127 38.000 0.167 0.000 1.238 66 I HN 0.917 nan 8.210 nan 0.000 0.445 67 A N 5.375 128.208 122.820 0.022 0.000 5.295 67 A HA -0.262 4.058 4.320 -0.000 0.000 0.313 67 A C 1.642 179.208 177.584 -0.030 0.000 1.912 67 A CA 1.302 53.334 52.037 -0.008 0.000 0.714 67 A CB -1.958 17.032 19.000 -0.016 0.000 1.319 67 A HN 0.988 nan 8.150 nan 0.000 0.375 68 G N -1.833 106.939 108.800 -0.048 0.000 2.712 68 G HA2 0.375 4.335 3.960 -0.000 0.000 0.212 68 G HA3 0.375 4.335 3.960 -0.000 0.000 0.212 68 G C 0.569 175.414 174.900 -0.091 0.000 1.142 68 G CA 1.092 46.154 45.100 -0.063 0.000 0.789 68 G HN 0.518 nan 8.290 nan 0.000 0.535 69 M N 1.488 121.020 119.600 -0.113 0.000 2.238 69 M HA 0.392 4.872 4.480 -0.000 0.000 0.350 69 M C -0.640 175.415 176.300 -0.410 0.000 1.138 69 M CA -0.149 54.980 55.300 -0.285 0.000 1.040 69 M CB 1.226 33.648 32.600 -0.297 0.000 1.639 69 M HN -0.217 nan 8.290 nan 0.000 0.451 70 T N 3.832 118.074 114.554 -0.520 0.000 2.856 70 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 70 T C -0.930 173.358 174.700 -0.686 0.000 1.008 70 T CA -0.291 61.555 62.100 -0.423 0.000 0.997 70 T CB 0.843 69.613 68.868 -0.164 0.000 0.992 70 T HN 0.321 nan 8.240 nan 0.000 0.454 71 F N 1.153 121.002 119.950 -0.168 0.000 2.539 71 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 71 F C 0.432 175.952 175.800 -0.467 0.000 1.135 71 F CA -0.813 56.942 58.000 -0.408 0.000 0.915 71 F CB 2.189 40.856 39.000 -0.555 0.000 1.176 71 F HN 0.365 nan 8.300 nan 0.000 0.440 72 T N 0.782 115.111 114.554 -0.376 0.000 2.848 72 T HA 0.531 4.880 4.350 -0.000 0.000 0.285 72 T C -0.308 174.058 174.700 -0.557 0.000 0.995 72 T CA -0.897 60.929 62.100 -0.457 0.000 0.970 72 T CB 1.657 70.272 68.868 -0.421 0.000 0.976 72 T HN 0.642 nan 8.240 nan 0.000 0.441 73 T N 0.468 114.645 114.554 -0.629 0.000 2.867 73 T HA 0.826 5.176 4.350 -0.000 0.000 0.282 73 T C -0.939 173.310 174.700 -0.752 0.000 1.000 73 T CA -0.623 61.212 62.100 -0.442 0.000 1.042 73 T CB 0.367 69.095 68.868 -0.233 0.000 0.973 73 T HN 0.363 nan 8.240 nan 0.000 0.465 74 F N 0.186 120.095 119.950 -0.068 0.000 2.615 74 F HA 0.371 4.898 4.527 -0.000 0.000 0.312 74 F C -0.455 175.272 175.800 -0.122 0.000 1.119 74 F CA -1.186 56.767 58.000 -0.080 0.000 0.979 74 F CB 1.842 40.792 39.000 -0.084 0.000 1.266 74 F HN 0.497 nan 8.300 nan 0.000 0.444 75 D N 3.041 123.508 120.400 0.111 0.000 2.345 75 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 75 D C -0.048 176.231 176.300 -0.034 0.000 1.108 75 D CA 0.210 54.223 54.000 0.022 0.000 0.894 75 D CB 1.233 42.063 40.800 0.049 0.000 1.203 75 D HN 0.325 nan 8.370 nan 0.000 0.430 85 V N 2.435 122.286 119.914 -0.106 0.000 2.546 85 V HA -0.272 3.847 4.120 -0.000 0.000 0.254 85 V C 2.174 178.141 176.094 -0.212 0.000 1.076 85 V CA 2.335 64.586 62.300 -0.081 0.000 1.087 85 V CB -0.627 31.244 31.823 0.080 0.000 0.674 85 V HN 0.536 nan 8.190 nan 0.000 0.470 86 W N 0.798 121.731 121.300 -0.612 0.000 2.350 86 W HA -0.184 4.476 4.660 -0.000 0.000 0.289 86 W C 1.837 178.168 176.519 -0.314 0.000 1.215 86 W CA 1.229 57.881 57.345 -1.155 0.000 1.236 86 W CB -0.989 27.688 29.460 -1.306 0.000 1.130 86 W HN 0.222 nan 8.180 nan 0.000 0.541 87 K N 0.778 120.529 120.400 -1.081 0.000 2.209 87 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 87 K C 1.586 178.004 176.600 -0.304 0.000 1.048 87 K CA 1.436 57.204 56.287 -0.865 0.000 0.940 87 K CB -0.355 31.605 32.500 -0.900 0.000 0.729 87 K HN 0.086 nan 8.250 nan 0.000 0.451 88 N N 0.351 118.945 118.700 -0.177 0.000 2.430 88 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 88 N C 1.053 176.473 175.510 -0.151 0.000 1.032 88 N CA 1.214 54.178 53.050 -0.143 0.000 0.893 88 N CB -0.160 38.231 38.487 -0.160 0.000 0.957 88 N HN 0.371 nan 8.380 nan 0.000 0.442 89 Y N 0.094 120.353 120.300 -0.068 0.000 2.482 89 Y HA 0.230 4.780 4.550 -0.000 0.000 0.270 89 Y C 1.969 177.903 175.900 0.057 0.000 1.152 89 Y CA -0.123 58.004 58.100 0.045 0.000 1.292 89 Y CB 0.142 38.705 38.460 0.172 0.000 1.070 89 Y HN -0.030 nan 8.280 nan 0.000 0.528 90 L N 0.019 121.318 121.223 0.128 0.000 2.109 90 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 90 L C -0.487 176.421 176.870 0.063 0.000 1.086 90 L CA 0.624 55.530 54.840 0.110 0.000 0.760 90 L CB -1.625 40.464 42.059 0.049 0.000 0.910 90 L HN 0.163 nan 8.230 nan 0.000 0.437 91 P HA -0.192 nan 4.420 nan 0.000 0.215 91 P C 1.053 178.364 177.300 0.018 0.000 1.157 91 P CA 1.670 64.772 63.100 0.004 0.000 0.874 91 P CB 0.040 31.724 31.700 -0.025 0.000 0.790 92 A N -2.004 120.829 122.820 0.022 0.000 2.337 92 A HA 0.158 4.477 4.320 -0.000 0.000 0.227 92 A C 0.738 178.354 177.584 0.054 0.000 1.259 92 A CA -0.180 51.872 52.037 0.025 0.000 0.870 92 A CB -1.102 17.902 19.000 0.006 0.000 0.927 92 A HN 0.108 nan 8.150 nan 0.000 0.497 93 I N 0.181 120.800 120.570 0.082 0.000 2.396 93 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 93 I C 0.541 176.710 176.117 0.087 0.000 0.999 93 I CA -0.348 61.018 61.300 0.111 0.000 1.310 93 I CB 1.189 39.291 38.000 0.170 0.000 1.404 93 I HN 0.241 nan 8.210 nan 0.000 0.496 94 N N 3.864 122.613 118.700 0.081 0.000 2.299 94 N HA 0.384 5.124 4.740 -0.000 0.000 0.187 94 N C -0.059 175.506 175.510 0.091 0.000 1.099 94 N CA 0.143 53.235 53.050 0.069 0.000 0.867 94 N CB 0.632 39.148 38.487 0.048 0.000 0.974 94 N HN 0.693 nan 8.380 nan 0.000 0.477 95 G N -0.105 108.770 108.800 0.126 0.000 2.442 95 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 95 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 95 G C -1.900 173.121 174.900 0.200 0.000 1.564 95 G CA -0.765 44.425 45.100 0.150 0.000 0.828 95 G HN -0.015 nan 8.290 nan 0.000 0.571 96 I N 0.695 121.385 120.570 0.199 0.000 2.436 96 I HA 0.453 4.622 4.170 -0.000 0.000 0.289 96 I C -0.327 175.911 176.117 0.201 0.000 1.010 96 I CA -1.180 60.257 61.300 0.228 0.000 1.098 96 I CB 2.318 40.442 38.000 0.208 0.000 1.266 96 I HN 0.198 nan 8.210 nan 0.000 0.434 97 V N 6.604 126.645 119.914 0.212 0.000 2.328 97 V HA 0.276 4.396 4.120 -0.000 0.000 0.278 97 V C -0.600 175.532 176.094 0.064 0.000 1.021 97 V CA -0.525 61.793 62.300 0.030 0.000 0.838 97 V CB 1.116 32.780 31.823 -0.265 0.000 0.999 97 V HN 0.443 nan 8.190 nan 0.000 0.447 98 F N 6.435 126.344 119.950 -0.068 0.000 2.361 98 F HA 0.658 5.185 4.527 -0.000 0.000 0.364 98 F C -0.473 175.265 175.800 -0.103 0.000 1.120 98 F CA -0.595 57.368 58.000 -0.062 0.000 1.102 98 F CB 0.963 39.941 39.000 -0.037 0.000 1.183 98 F HN 0.291 nan 8.300 nan 0.000 0.476 99 L N 6.564 127.460 121.223 -0.546 0.000 2.289 99 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 99 L C -0.696 175.910 176.870 -0.441 0.000 1.049 99 L CA -0.488 54.123 54.840 -0.382 0.000 0.804 99 L CB 1.579 43.460 42.059 -0.297 0.000 1.195 99 L HN 0.330 nan 8.230 nan 0.000 0.428 100 V N 1.936 121.725 119.914 -0.209 0.000 2.448 100 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 100 V C -0.360 175.681 176.094 -0.088 0.000 1.025 100 V CA -0.844 61.394 62.300 -0.104 0.000 0.859 100 V CB 1.723 33.495 31.823 -0.084 0.000 0.988 100 V HN 0.642 nan 8.190 nan 0.000 0.431 101 D N 3.268 123.633 120.400 -0.060 0.000 2.359 101 D HA 0.077 4.717 4.640 -0.000 0.000 0.250 101 D C 0.940 177.208 176.300 -0.054 0.000 1.264 101 D CA -0.009 53.961 54.000 -0.050 0.000 0.911 101 D CB 1.018 41.797 40.800 -0.034 0.000 1.056 101 D HN 0.582 nan 8.370 nan 0.000 0.499 102 C N 3.316 122.574 119.300 -0.070 0.000 2.456 102 C HA 0.076 4.536 4.460 -0.000 0.000 0.279 102 C C 2.288 177.175 174.990 -0.172 0.000 1.427 102 C CA 0.785 59.740 59.018 -0.105 0.000 1.778 102 C CB -1.113 26.578 27.740 -0.082 0.000 1.842 102 C HN 0.775 nan 8.230 nan 0.000 0.531 103 A N -0.500 122.263 122.820 -0.095 0.000 2.218 103 A HA 0.039 4.359 4.320 -0.000 0.000 0.209 103 A C 0.707 178.288 177.584 -0.005 0.000 1.168 103 A CA 0.745 52.758 52.037 -0.040 0.000 0.804 103 A CB -0.164 18.847 19.000 0.019 0.000 0.834 103 A HN 0.498 nan 8.150 nan 0.000 0.482 104 D N -0.659 119.709 120.400 -0.055 0.000 2.493 104 D HA 0.167 4.807 4.640 -0.000 0.000 0.235 104 D C 0.774 177.076 176.300 0.003 0.000 1.117 104 D CA -0.365 53.647 54.000 0.020 0.000 0.930 104 D CB -0.222 40.589 40.800 0.019 0.000 1.010 104 D HN 0.403 nan 8.370 nan 0.000 0.514 105 H N 1.055 120.146 119.070 0.035 0.000 2.423 105 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 105 H C 1.903 177.250 175.328 0.032 0.000 1.075 105 H CA 1.405 57.476 56.048 0.039 0.000 1.342 105 H CB 0.291 30.072 29.762 0.030 0.000 1.395 105 H HN 0.415 nan 8.280 nan 0.000 0.530 106 S N 1.093 116.878 115.700 0.142 0.000 2.423 106 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 106 S C 1.841 176.473 174.600 0.055 0.000 1.014 106 S CA 0.635 58.883 58.200 0.081 0.000 0.965 106 S CB -0.103 63.133 63.200 0.061 0.000 0.785 106 S HN 0.371 nan 8.310 nan 0.000 0.495 107 R N 0.163 120.693 120.500 0.052 0.000 2.362 107 R HA 0.419 4.759 4.340 -0.000 0.000 0.227 107 R C 1.545 177.874 176.300 0.048 0.000 0.905 107 R CA -0.073 56.051 56.100 0.041 0.000 1.067 107 R CB -0.225 30.097 30.300 0.037 0.000 1.078 107 R HN 0.371 nan 8.270 nan 0.000 0.516 108 L N 0.134 121.387 121.223 0.050 0.000 2.046 108 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 108 L C 2.180 179.018 176.870 -0.053 0.000 1.077 108 L CA 1.173 56.053 54.840 0.067 0.000 0.747 108 L CB -0.392 41.719 42.059 0.087 0.000 0.896 108 L HN -0.011 nan 8.230 nan 0.000 0.432 109 V N -0.206 119.673 119.914 -0.059 0.000 2.343 109 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 109 V C 2.495 178.533 176.094 -0.093 0.000 1.051 109 V CA 1.983 64.217 62.300 -0.110 0.000 1.036 109 V CB -0.433 31.356 31.823 -0.057 0.000 0.654 109 V HN 0.504 nan 8.190 nan 0.000 0.451 110 E N -0.152 120.030 120.200 -0.029 0.000 2.077 110 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 110 E C 2.446 179.067 176.600 0.036 0.000 0.989 110 E CA 1.551 57.953 56.400 0.003 0.000 0.800 110 E CB -0.169 29.544 29.700 0.022 0.000 0.746 110 E HN 0.543 nan 8.360 nan 0.000 0.452 111 S N 0.414 116.159 115.700 0.076 0.000 2.368 111 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 111 S C 2.003 176.707 174.600 0.173 0.000 1.030 111 S CA 1.581 59.925 58.200 0.240 0.000 0.999 111 S CB -0.246 63.177 63.200 0.372 0.000 0.844 111 S HN 0.225 nan 8.310 nan 0.000 0.459 112 K N 0.504 120.754 120.400 -0.250 0.000 2.044 112 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 112 K C 1.970 178.435 176.600 -0.225 0.000 1.049 112 K CA 1.889 57.815 56.287 -0.601 0.000 0.927 112 K CB -0.512 31.492 32.500 -0.826 0.000 0.713 112 K HN 0.355 nan 8.250 nan 0.000 0.443 113 V N 1.928 121.768 119.914 -0.122 0.000 2.332 113 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 113 V C 2.299 178.387 176.094 -0.011 0.000 1.055 113 V CA 1.901 64.169 62.300 -0.055 0.000 1.038 113 V CB -0.420 31.389 31.823 -0.023 0.000 0.651 113 V HN 0.368 nan 8.190 nan 0.000 0.450 114 E N -0.365 119.863 120.200 0.047 0.000 2.106 114 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 114 E C 2.049 178.635 176.600 -0.023 0.000 0.984 114 E CA 0.930 57.387 56.400 0.095 0.000 0.806 114 E CB -0.393 29.452 29.700 0.241 0.000 0.750 114 E HN 0.484 nan 8.360 nan 0.000 0.458 115 L N 1.735 122.834 121.223 -0.208 0.000 2.072 115 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 115 L C 1.535 178.280 176.870 -0.209 0.000 1.079 115 L CA 1.539 56.084 54.840 -0.491 0.000 0.752 115 L CB -0.624 41.039 42.059 -0.659 0.000 0.906 115 L HN -0.052 nan 8.230 nan 0.000 0.436 116 N N 0.439 119.065 118.700 -0.123 0.000 2.149 116 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 116 N C 1.855 177.346 175.510 -0.032 0.000 1.019 116 N CA 1.522 54.531 53.050 -0.069 0.000 0.857 116 N CB -0.542 37.907 38.487 -0.064 0.000 0.997 116 N HN 0.528 nan 8.380 nan 0.000 0.426 117 A N 0.995 123.808 122.820 -0.011 0.000 1.908 117 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 117 A C 2.347 179.966 177.584 0.058 0.000 1.181 117 A CA 1.018 53.077 52.037 0.037 0.000 0.627 117 A CB -0.717 18.329 19.000 0.076 0.000 0.818 117 A HN 0.234 nan 8.150 nan 0.000 0.445 118 L N -1.319 119.926 121.223 0.037 0.000 2.056 118 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 118 L C 2.788 179.679 176.870 0.036 0.000 1.078 118 L CA 1.346 56.226 54.840 0.067 0.000 0.749 118 L CB -0.440 41.633 42.059 0.024 0.000 0.901 118 L HN 0.391 nan 8.230 nan 0.000 0.433 119 M N -0.749 118.843 119.600 -0.012 0.000 2.374 119 M HA -0.098 4.382 4.480 -0.000 0.000 0.264 119 M C 1.918 178.220 176.300 0.005 0.000 1.067 119 M CA 1.793 57.087 55.300 -0.011 0.000 1.103 119 M CB -0.432 32.148 32.600 -0.034 0.000 1.402 119 M HN 0.393 nan 8.290 nan 0.000 0.444 120 T N -3.910 110.651 114.554 0.010 0.000 3.069 120 T HA 0.058 4.407 4.350 -0.000 0.000 0.252 120 T C 0.434 175.149 174.700 0.024 0.000 1.053 120 T CA -0.352 61.756 62.100 0.013 0.000 0.964 120 T CB -0.119 68.754 68.868 0.008 0.000 1.005 120 T HN 0.099 nan 8.240 nan 0.000 0.532 121 D N 2.309 122.733 120.400 0.039 0.000 2.338 121 D HA 0.081 4.720 4.640 -0.000 0.000 0.255 121 D C 1.080 177.401 176.300 0.034 0.000 1.237 121 D CA -0.017 54.011 54.000 0.046 0.000 0.883 121 D CB 1.390 42.239 40.800 0.081 0.000 1.087 121 D HN 0.246 nan 8.370 nan 0.000 0.485 122 E N 2.124 122.337 120.200 0.020 0.000 2.265 122 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 122 E C 1.593 178.200 176.600 0.013 0.000 0.996 122 E CA 1.446 57.854 56.400 0.014 0.000 0.832 122 E CB -0.124 29.580 29.700 0.007 0.000 0.756 122 E HN 0.527 nan 8.360 nan 0.000 0.491 123 T N -1.545 113.016 114.554 0.012 0.000 3.160 123 T HA -0.042 4.308 4.350 -0.000 0.000 0.257 123 T C 1.293 176.008 174.700 0.024 0.000 1.147 123 T CA 0.699 62.803 62.100 0.007 0.000 1.064 123 T CB -0.555 68.306 68.868 -0.012 0.000 0.949 123 T HN 0.385 nan 8.240 nan 0.000 0.526 124 I N -1.265 119.330 120.570 0.042 0.000 3.171 124 I HA 0.424 4.594 4.170 -0.000 0.000 0.329 124 I C 1.241 177.386 176.117 0.047 0.000 1.522 124 I CA -0.524 60.812 61.300 0.060 0.000 0.948 124 I CB 0.081 38.144 38.000 0.106 0.000 1.527 124 I HN 0.097 nan 8.210 nan 0.000 0.547 125 S N 0.409 116.127 115.700 0.029 0.000 2.423 125 S HA -0.051 4.418 4.470 -0.000 0.000 0.231 125 S C 1.072 175.679 174.600 0.011 0.000 1.014 125 S CA 1.269 59.480 58.200 0.019 0.000 0.965 125 S CB -0.774 62.433 63.200 0.012 0.000 0.785 125 S HN 0.737 nan 8.310 nan 0.000 0.495 126 N N 0.602 119.308 118.700 0.010 0.000 2.230 126 N HA 0.259 4.998 4.740 -0.000 0.000 0.202 126 N C -1.008 174.500 175.510 -0.003 0.000 1.119 126 N CA -0.151 52.896 53.050 -0.005 0.000 0.851 126 N CB 0.856 39.339 38.487 -0.006 0.000 0.990 126 N HN 0.150 nan 8.380 nan 0.000 0.497 127 V N 3.231 123.159 119.914 0.023 0.000 2.455 127 V HA 0.201 4.321 4.120 -0.000 0.000 0.273 127 V C -1.948 174.167 176.094 0.036 0.000 1.045 127 V CA -1.744 60.581 62.300 0.042 0.000 0.976 127 V CB 0.629 32.502 31.823 0.083 0.000 0.993 127 V HN 0.035 nan 8.190 nan 0.000 0.475 128 P HA 0.210 nan 4.420 nan 0.000 0.266 128 P C -0.621 176.759 177.300 0.132 0.000 1.195 128 P CA 0.218 63.330 63.100 0.020 0.000 0.768 128 P CB 0.594 32.256 31.700 -0.063 0.000 0.838 129 I N 3.156 123.849 120.570 0.206 0.000 2.410 129 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 129 I C -0.087 176.206 176.117 0.293 0.000 1.009 129 I CA -1.037 60.384 61.300 0.202 0.000 1.111 129 I CB 1.562 39.622 38.000 0.100 0.000 1.262 129 I HN 0.137 nan 8.210 nan 0.000 0.443 130 L N 8.784 130.168 121.223 0.268 0.000 2.265 130 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 130 L C -0.661 176.238 176.870 0.047 0.000 1.058 130 L CA 0.091 55.031 54.840 0.167 0.000 0.809 130 L CB 0.590 42.697 42.059 0.081 0.000 1.179 130 L HN 0.394 nan 8.230 nan 0.000 0.429 131 I N 6.492 127.059 120.570 -0.005 0.000 2.312 131 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 131 I C -0.524 175.570 176.117 -0.038 0.000 1.008 131 I CA -0.384 60.916 61.300 -0.000 0.000 1.226 131 I CB 1.077 39.021 38.000 -0.092 0.000 1.371 131 I HN 0.461 nan 8.210 nan 0.000 0.468 132 L N 6.076 127.268 121.223 -0.052 0.000 2.265 132 L HA 0.464 4.804 4.340 -0.000 0.000 0.289 132 L C 0.720 177.538 176.870 -0.086 0.000 1.033 132 L CA -0.505 54.299 54.840 -0.061 0.000 0.814 132 L CB 1.362 43.363 42.059 -0.097 0.000 1.203 132 L HN 0.703 nan 8.230 nan 0.000 0.423 133 G N 2.225 110.976 108.800 -0.082 0.000 2.546 133 G HA2 0.144 4.104 3.960 -0.000 0.000 0.320 133 G HA3 0.144 4.104 3.960 -0.000 0.000 0.320 133 G C -0.295 174.571 174.900 -0.058 0.000 0.984 133 G CA -0.292 44.745 45.100 -0.105 0.000 1.183 133 G HN 0.559 nan 8.290 nan 0.000 0.443 134 N N 1.258 119.921 118.700 -0.061 0.000 2.495 134 N HA 0.314 5.054 4.740 -0.000 0.000 0.280 134 N C 0.620 176.115 175.510 -0.025 0.000 1.168 134 N CA -0.518 52.512 53.050 -0.034 0.000 0.978 134 N CB 0.565 39.019 38.487 -0.055 0.000 1.191 134 N HN 0.486 nan 8.380 nan 0.000 0.497 135 K N 0.713 121.112 120.400 -0.002 0.000 3.299 135 K HA -0.132 4.188 4.320 -0.000 0.000 0.284 135 K C 0.917 177.521 176.600 0.005 0.000 1.235 135 K CA 0.809 57.098 56.287 0.003 0.000 0.833 135 K CB -2.211 30.285 32.500 -0.007 0.000 1.330 135 K HN 0.684 nan 8.250 nan 0.000 0.510 136 I N -1.136 119.440 120.570 0.009 0.000 2.700 136 I HA -0.198 3.972 4.170 -0.000 0.000 0.261 136 I C 1.876 178.003 176.117 0.017 0.000 1.219 136 I CA 1.714 63.020 61.300 0.010 0.000 1.463 136 I CB -0.355 37.650 38.000 0.009 0.000 1.092 136 I HN 0.188 nan 8.210 nan 0.000 0.452 137 D N 1.805 122.218 120.400 0.020 0.000 2.310 137 D HA -0.175 4.465 4.640 -0.000 0.000 0.212 137 D C 0.822 177.134 176.300 0.021 0.000 0.965 137 D CA 0.461 54.473 54.000 0.021 0.000 0.879 137 D CB -0.275 40.539 40.800 0.023 0.000 0.921 137 D HN 0.482 nan 8.370 nan 0.000 0.510 138 R N 0.726 121.239 120.500 0.022 0.000 2.340 138 R HA 0.183 4.523 4.340 -0.000 0.000 0.300 138 R C 1.109 177.430 176.300 0.035 0.000 1.069 138 R CA -0.095 56.021 56.100 0.028 0.000 0.984 138 R CB 0.853 31.171 30.300 0.030 0.000 1.003 138 R HN -0.052 nan 8.270 nan 0.000 0.459 139 T N 1.343 115.918 114.554 0.035 0.000 2.759 139 T HA -0.160 4.189 4.350 -0.000 0.000 0.269 139 T C 0.999 175.736 174.700 0.061 0.000 1.042 139 T CA 1.788 63.911 62.100 0.039 0.000 1.140 139 T CB -0.184 68.702 68.868 0.029 0.000 0.864 139 T HN 0.698 nan 8.240 nan 0.000 0.455 140 D N 1.391 121.842 120.400 0.084 0.000 2.336 140 D HA 0.236 4.876 4.640 -0.000 0.000 0.229 140 D C 0.522 176.972 176.300 0.251 0.000 1.061 140 D CA -0.105 53.994 54.000 0.164 0.000 0.875 140 D CB -0.521 40.375 40.800 0.160 0.000 0.904 140 D HN 0.370 nan 8.370 nan 0.000 0.525 141 A N 1.382 124.267 122.820 0.107 0.000 2.454 141 A HA 0.425 4.745 4.320 -0.000 0.000 0.260 141 A C 0.862 178.468 177.584 0.036 0.000 1.106 141 A CA -0.781 51.276 52.037 0.032 0.000 0.780 141 A CB -0.315 18.690 19.000 0.009 0.000 1.044 141 A HN 0.455 nan 8.150 nan 0.000 0.498 142 I N 1.400 121.951 120.570 -0.033 0.000 2.993 142 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 142 I C 0.784 176.905 176.117 0.006 0.000 1.215 142 I CA -0.090 61.218 61.300 0.013 0.000 1.393 142 I CB 0.401 38.385 38.000 -0.026 0.000 1.371 142 I HN 0.657 nan 8.210 nan 0.000 0.602 143 S N 2.390 118.104 115.700 0.023 0.000 2.614 143 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 143 S C 0.869 175.460 174.600 -0.016 0.000 1.303 143 S CA -0.038 58.166 58.200 0.008 0.000 1.000 143 S CB 1.455 64.668 63.200 0.022 0.000 0.935 143 S HN 0.901 nan 8.310 nan 0.000 0.551 144 E N 0.493 120.672 120.200 -0.034 0.000 2.085 144 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 144 E C 1.914 178.482 176.600 -0.053 0.000 0.994 144 E CA 1.523 57.880 56.400 -0.073 0.000 0.801 144 E CB -0.218 29.427 29.700 -0.091 0.000 0.743 144 E HN 0.887 nan 8.360 nan 0.000 0.453 145 E N 0.421 120.627 120.200 0.010 0.000 2.051 145 E HA -0.276 4.074 4.350 -0.000 0.000 0.192 145 E C 2.058 178.722 176.600 0.106 0.000 0.991 145 E CA 1.452 57.907 56.400 0.093 0.000 0.799 145 E CB -0.020 29.745 29.700 0.107 0.000 0.748 145 E HN -0.041 nan 8.360 nan 0.000 0.449 146 K N 0.508 120.952 120.400 0.072 0.000 2.063 146 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 146 K C 2.074 178.728 176.600 0.089 0.000 1.048 146 K CA 1.051 57.389 56.287 0.086 0.000 0.928 146 K CB -0.614 31.931 32.500 0.075 0.000 0.713 146 K HN 0.184 nan 8.250 nan 0.000 0.442 147 L N 1.260 122.500 121.223 0.029 0.000 1.989 147 L HA -0.165 4.174 4.340 -0.000 0.000 0.211 147 L C 2.002 178.879 176.870 0.013 0.000 1.071 147 L CA 1.870 56.707 54.840 -0.005 0.000 0.749 147 L CB -0.594 41.363 42.059 -0.169 0.000 0.890 147 L HN 0.157 nan 8.230 nan 0.000 0.431 148 R N -0.617 119.822 120.500 -0.102 0.000 2.105 148 R HA -0.171 4.168 4.340 -0.000 0.000 0.239 148 R C 2.120 178.411 176.300 -0.015 0.000 1.135 148 R CA 1.683 57.642 56.100 -0.234 0.000 0.967 148 R CB -0.343 29.539 30.300 -0.697 0.000 0.861 148 R HN 0.564 nan 8.270 nan 0.000 0.442 149 E N 0.603 120.902 120.200 0.165 0.000 2.015 149 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 149 E C 2.066 178.761 176.600 0.159 0.000 0.991 149 E CA 1.112 57.649 56.400 0.229 0.000 0.802 149 E CB -0.111 29.707 29.700 0.197 0.000 0.759 149 E HN 0.271 nan 8.360 nan 0.000 0.447 150 I N 0.306 120.975 120.570 0.164 0.000 2.264 150 I HA -0.259 3.910 4.170 -0.000 0.000 0.248 150 I C 1.786 177.939 176.117 0.059 0.000 1.111 150 I CA 1.181 62.552 61.300 0.120 0.000 1.382 150 I CB -0.130 37.969 38.000 0.165 0.000 1.060 150 I HN 0.065 nan 8.210 nan 0.000 0.418 151 F N 0.645 120.581 119.950 -0.024 0.000 2.789 151 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 151 F C 1.782 177.552 175.800 -0.051 0.000 1.132 151 F CA 0.598 58.569 58.000 -0.048 0.000 1.404 151 F CB -0.373 38.581 39.000 -0.077 0.000 1.114 151 F HN 0.161 nan 8.300 nan 0.000 0.584 152 G N 0.896 109.763 108.800 0.111 0.000 2.246 152 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.273 152 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.273 152 G C 0.881 175.810 174.900 0.048 0.000 1.055 152 G CA 0.435 45.582 45.100 0.078 0.000 0.851 152 G HN 0.443 nan 8.290 nan 0.000 0.500 153 L N -1.474 119.737 121.223 -0.020 0.000 2.509 153 L HA 0.232 4.572 4.340 -0.000 0.000 0.222 153 L C 1.229 178.006 176.870 -0.154 0.000 1.123 153 L CA -0.223 54.546 54.840 -0.118 0.000 0.856 153 L CB -0.060 41.871 42.059 -0.214 0.000 0.985 153 L HN 0.293 nan 8.230 nan 0.000 0.456 154 Y N 0.737 121.031 120.300 -0.010 0.000 2.526 154 Y HA 0.264 4.813 4.550 -0.000 0.000 0.330 154 Y C 1.543 177.436 175.900 -0.012 0.000 1.156 154 Y CA 0.973 59.062 58.100 -0.018 0.000 1.419 154 Y CB 0.414 38.866 38.460 -0.014 0.000 1.250 154 Y HN 0.200 nan 8.280 nan 0.000 0.540 155 G N 1.904 110.782 108.800 0.132 0.000 2.234 155 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 155 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 155 G C 0.989 175.909 174.900 0.033 0.000 0.987 155 G CA 0.596 45.739 45.100 0.072 0.000 0.625 155 G HN 0.616 nan 8.290 nan 0.000 0.532 156 Q N 0.156 119.961 119.800 0.009 0.000 2.396 156 Q HA 0.128 4.468 4.340 -0.000 0.000 0.220 156 Q C 1.352 177.338 176.000 -0.024 0.000 0.900 156 Q CA 1.028 56.826 55.803 -0.008 0.000 0.925 156 Q CB 0.525 29.253 28.738 -0.016 0.000 1.065 156 Q HN 0.726 nan 8.270 nan 0.000 0.535 157 T N -0.724 113.796 114.554 -0.056 0.000 2.909 157 T HA 0.204 4.554 4.350 -0.000 0.000 0.289 157 T C 1.009 175.697 174.700 -0.021 0.000 1.005 157 T CA -0.180 61.874 62.100 -0.077 0.000 1.084 157 T CB 1.515 70.275 68.868 -0.180 0.000 0.975 157 T HN 0.136 nan 8.240 nan 0.000 0.509 158 T N -1.947 112.627 114.554 0.033 0.000 3.054 158 T HA 0.552 4.902 4.350 -0.000 0.000 0.255 158 T C 0.943 175.731 174.700 0.147 0.000 1.035 158 T CA -0.009 62.153 62.100 0.104 0.000 0.941 158 T CB -0.463 68.494 68.868 0.149 0.000 1.026 158 T HN 1.751 nan 8.240 nan 0.000 0.533 159 G N 1.177 110.026 108.800 0.082 0.000 2.841 159 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.684 159 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.684 159 G C -0.098 174.864 174.900 0.103 0.000 1.273 159 G CA -0.611 44.536 45.100 0.078 0.000 0.811 159 G HN 0.127 nan 8.290 nan 0.000 0.631 160 K N 0.341 120.715 120.400 -0.043 0.000 2.439 160 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 160 K C 1.929 178.732 176.600 0.339 0.000 1.041 160 K CA 0.834 57.111 56.287 -0.017 0.000 0.970 160 K CB 0.171 32.553 32.500 -0.196 0.000 0.773 160 K HN 0.706 nan 8.250 nan 0.000 0.479 161 G N 0.875 109.840 108.800 0.275 0.000 2.508 161 G HA2 0.067 4.027 3.960 -0.000 0.000 0.278 161 G HA3 0.067 4.027 3.960 -0.000 0.000 0.278 161 G C -0.761 174.298 174.900 0.265 0.000 1.389 161 G CA -0.658 44.587 45.100 0.242 0.000 1.050 161 G HN 0.142 nan 8.290 nan 0.000 0.522 162 N N -0.926 117.856 118.700 0.136 0.000 2.420 162 N HA 0.468 5.208 4.740 -0.000 0.000 0.249 162 N C -0.910 174.636 175.510 0.061 0.000 1.033 162 N CA -0.146 52.933 53.050 0.048 0.000 0.944 162 N CB 1.704 40.192 38.487 0.002 0.000 1.113 162 N HN 0.224 nan 8.380 nan 0.000 0.502 163 V N 0.758 120.716 119.914 0.072 0.000 2.808 163 V HA 0.415 4.534 4.120 -0.000 0.000 0.308 163 V C 0.246 176.422 176.094 0.137 0.000 1.099 163 V CA -1.113 61.257 62.300 0.117 0.000 0.920 163 V CB 1.817 33.749 31.823 0.182 0.000 1.014 163 V HN 0.687 nan 8.190 nan 0.000 0.425 164 T N 1.288 115.906 114.554 0.106 0.000 2.904 164 T HA 0.469 4.819 4.350 -0.000 0.000 0.290 164 T C 1.210 176.017 174.700 0.178 0.000 1.018 164 T CA -0.401 61.770 62.100 0.118 0.000 1.075 164 T CB 0.939 69.842 68.868 0.058 0.000 0.986 164 T HN 0.452 nan 8.240 nan 0.000 0.523 165 L N 1.067 122.411 121.223 0.202 0.000 2.043 165 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 165 L C 2.950 179.857 176.870 0.061 0.000 1.075 165 L CA 1.635 56.543 54.840 0.113 0.000 0.752 165 L CB -0.428 41.681 42.059 0.085 0.000 0.891 165 L HN 0.814 nan 8.230 nan 0.000 0.432 166 K N -0.549 119.886 120.400 0.057 0.000 2.097 166 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 166 K C 1.980 178.604 176.600 0.040 0.000 1.049 166 K CA 1.366 57.676 56.287 0.039 0.000 0.933 166 K CB -0.046 32.474 32.500 0.032 0.000 0.717 166 K HN 0.147 nan 8.250 nan 0.000 0.442 167 E N 1.084 121.316 120.200 0.053 0.000 2.107 167 E HA -0.016 4.334 4.350 -0.000 0.000 0.191 167 E C 0.272 176.905 176.600 0.055 0.000 0.982 167 E CA 0.413 56.845 56.400 0.053 0.000 0.809 167 E CB 0.054 29.790 29.700 0.060 0.000 0.756 167 E HN 0.098 nan 8.360 nan 0.000 0.459 168 L N 1.717 122.980 121.223 0.065 0.000 2.453 168 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 168 L C 1.126 178.014 176.870 0.029 0.000 1.182 168 L CA -0.039 54.833 54.840 0.053 0.000 0.858 168 L CB 0.329 42.412 42.059 0.040 0.000 1.120 168 L HN 0.140 nan 8.230 nan 0.000 0.474 169 N N 1.151 119.868 118.700 0.028 0.000 2.331 169 N HA 0.012 4.752 4.740 -0.000 0.000 0.180 169 N C 0.116 175.631 175.510 0.008 0.000 1.019 169 N CA 0.959 54.020 53.050 0.019 0.000 0.881 169 N CB 0.365 38.864 38.487 0.021 0.000 0.972 169 N HN 0.760 nan 8.380 nan 0.000 0.435 170 A N -0.861 121.960 122.820 0.001 0.000 2.548 170 A HA 0.505 4.825 4.320 -0.000 0.000 0.282 170 A C -0.793 176.766 177.584 -0.042 0.000 1.288 170 A CA -0.689 51.341 52.037 -0.011 0.000 0.748 170 A CB 0.670 19.670 19.000 0.000 0.000 1.339 170 A HN 0.091 nan 8.150 nan 0.000 0.475 171 R N 0.547 121.024 120.500 -0.040 0.000 2.442 171 R HA 0.261 4.601 4.340 -0.000 0.000 0.291 171 R C -2.564 173.692 176.300 -0.073 0.000 1.069 171 R CA -1.136 54.923 56.100 -0.068 0.000 1.022 171 R CB -0.039 30.242 30.300 -0.030 0.000 0.976 171 R HN 0.297 nan 8.270 nan 0.000 0.443 172 P HA 0.036 nan 4.420 nan 0.000 0.264 172 P C -0.698 176.724 177.300 0.203 0.000 1.193 172 P CA 0.394 63.427 63.100 -0.112 0.000 0.763 172 P CB 0.495 31.725 31.700 -0.784 0.000 0.810 173 M N 2.584 122.377 119.600 0.322 0.000 2.322 173 M HA 0.470 4.949 4.480 -0.000 0.000 0.285 173 M C -1.489 174.787 176.300 -0.038 0.000 1.119 173 M CA -0.409 55.014 55.300 0.206 0.000 0.953 173 M CB 2.244 34.877 32.600 0.054 0.000 1.701 173 M HN 0.128 nan 8.290 nan 0.000 0.479 174 E N 2.476 122.441 120.200 -0.392 0.000 2.412 174 E HA 0.647 4.997 4.350 -0.000 0.000 0.279 174 E C -2.060 174.240 176.600 -0.500 0.000 0.984 174 E CA -0.528 55.487 56.400 -0.641 0.000 0.788 174 E CB 2.721 31.695 29.700 -1.210 0.000 1.277 174 E HN 0.439 nan 8.360 nan 0.000 0.455 175 V N 3.771 123.362 119.914 -0.538 0.000 2.370 175 V HA 0.530 4.649 4.120 -0.000 0.000 0.283 175 V C -0.766 174.990 176.094 -0.562 0.000 1.023 175 V CA -0.324 61.731 62.300 -0.407 0.000 0.857 175 V CB 0.399 31.995 31.823 -0.378 0.000 0.985 175 V HN 0.517 nan 8.190 nan 0.000 0.443 176 F N 4.710 124.503 119.950 -0.261 0.000 2.507 176 F HA 0.621 5.148 4.527 -0.000 0.000 0.325 176 F C 0.211 175.935 175.800 -0.127 0.000 1.116 176 F CA -0.958 56.933 58.000 -0.182 0.000 0.930 176 F CB 1.915 40.824 39.000 -0.152 0.000 1.146 176 F HN 0.218 nan 8.300 nan 0.000 0.447 177 M N 3.688 123.315 119.600 0.044 0.000 2.249 177 M HA 0.497 4.977 4.480 -0.000 0.000 0.351 177 M C -0.205 176.137 176.300 0.069 0.000 1.180 177 M CA -0.548 54.763 55.300 0.018 0.000 1.127 177 M CB 0.730 33.318 32.600 -0.020 0.000 1.546 177 M HN 0.843 nan 8.290 nan 0.000 0.461 178 C N 0.085 119.422 119.300 0.062 0.000 3.311 178 C HA 0.827 5.286 4.460 -0.000 0.000 0.325 178 C C -0.326 174.716 174.990 0.087 0.000 1.352 178 C CA -0.999 58.080 59.018 0.102 0.000 1.308 178 C CB 1.718 29.570 27.740 0.187 0.000 1.619 178 C HN 0.912 nan 8.230 nan 0.000 0.469 179 S N 0.936 116.703 115.700 0.111 0.000 2.669 179 S HA 0.507 4.977 4.470 -0.000 0.000 0.315 179 S C 0.447 175.154 174.600 0.178 0.000 1.106 179 S CA -0.373 57.887 58.200 0.100 0.000 1.107 179 S CB 1.045 64.284 63.200 0.065 0.000 0.990 179 S HN 0.990 nan 8.310 nan 0.000 0.471 180 V N 5.671 125.680 119.914 0.159 0.000 2.427 180 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 180 V C 2.268 178.461 176.094 0.165 0.000 1.051 180 V CA 1.452 63.859 62.300 0.179 0.000 1.048 180 V CB -0.553 31.249 31.823 -0.034 0.000 0.666 180 V HN 0.791 nan 8.190 nan 0.000 0.456 181 L N 0.305 121.583 121.223 0.093 0.000 2.046 181 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 181 L C 2.062 178.981 176.870 0.083 0.000 1.077 181 L CA 1.934 56.817 54.840 0.072 0.000 0.747 181 L CB -0.634 41.450 42.059 0.041 0.000 0.896 181 L HN 0.271 nan 8.230 nan 0.000 0.432 182 K N -0.461 119.989 120.400 0.083 0.000 2.437 182 K HA 0.177 4.497 4.320 -0.000 0.000 0.198 182 K C -0.139 176.498 176.600 0.061 0.000 1.024 182 K CA -0.226 56.096 56.287 0.058 0.000 1.148 182 K CB 0.178 32.700 32.500 0.037 0.000 0.860 182 K HN 0.176 nan 8.250 nan 0.000 0.515 183 R N 1.248 121.831 120.500 0.137 0.000 3.416 183 R HA -0.212 4.128 4.340 -0.000 0.000 0.263 183 R C -0.899 175.344 176.300 -0.094 0.000 1.053 183 R CA 0.716 56.880 56.100 0.106 0.000 0.705 183 R CB -2.121 28.194 30.300 0.025 0.000 1.124 183 R HN 0.437 nan 8.270 nan 0.000 0.444 184 Q N -0.885 118.891 119.800 -0.040 0.000 2.353 184 Q HA 0.490 4.830 4.340 -0.000 0.000 0.268 184 Q C 1.061 177.027 176.000 -0.057 0.000 1.045 184 Q CA 0.040 55.804 55.803 -0.065 0.000 0.811 184 Q CB 2.146 30.884 28.738 -0.000 0.000 1.305 184 Q HN 0.311 nan 8.270 nan 0.000 0.447 185 G N 1.235 109.990 108.800 -0.075 0.000 2.320 185 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.242 185 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.242 185 G C 0.573 175.486 174.900 0.023 0.000 1.033 185 G CA 0.905 46.011 45.100 0.008 0.000 0.620 185 G HN 0.783 nan 8.290 nan 0.000 0.517 186 Y N 0.245 120.587 120.300 0.070 0.000 2.337 186 Y HA 0.390 4.940 4.550 -0.000 0.000 0.293 186 Y C 2.476 178.413 175.900 0.062 0.000 1.123 186 Y CA 1.052 59.193 58.100 0.068 0.000 1.201 186 Y CB -1.141 37.401 38.460 0.137 0.000 1.011 186 Y HN 0.292 nan 8.280 nan 0.000 0.545 187 G N 0.848 109.489 108.800 -0.264 0.000 2.476 187 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.218 187 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.218 187 G C 1.581 176.280 174.900 -0.335 0.000 1.164 187 G CA 1.169 45.939 45.100 -0.549 0.000 0.768 187 G HN 0.553 nan 8.290 nan 0.000 0.560 188 E N 0.224 120.284 120.200 -0.233 0.000 2.085 188 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 188 E C 2.696 178.978 176.600 -0.531 0.000 0.994 188 E CA 0.997 57.271 56.400 -0.210 0.000 0.801 188 E CB -0.478 29.202 29.700 -0.034 0.000 0.743 188 E HN 0.359 nan 8.360 nan 0.000 0.453 189 G N 0.016 108.343 108.800 -0.787 0.000 2.418 189 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 189 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 189 G C 1.270 175.909 174.900 -0.435 0.000 1.158 189 G CA 0.581 44.948 45.100 -1.222 0.000 0.771 189 G HN 0.227 nan 8.290 nan 0.000 0.545 190 F N 0.851 120.672 119.950 -0.216 0.000 2.146 190 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 190 F C 2.974 178.727 175.800 -0.078 0.000 1.096 190 F CA 1.230 59.186 58.000 -0.073 0.000 1.275 190 F CB -0.062 38.900 39.000 -0.062 0.000 1.008 190 F HN -0.030 nan 8.300 nan 0.000 0.480 191 R N -1.176 119.331 120.500 0.011 0.000 2.096 191 R HA -0.227 4.113 4.340 -0.000 0.000 0.235 191 R C 2.059 178.355 176.300 -0.007 0.000 1.127 191 R CA 1.684 57.771 56.100 -0.021 0.000 0.968 191 R CB -0.914 29.346 30.300 -0.067 0.000 0.861 191 R HN 0.457 nan 8.270 nan 0.000 0.440 192 W N 1.542 122.735 121.300 -0.178 0.000 2.333 192 W HA -0.245 4.415 4.660 -0.000 0.000 0.316 192 W C 1.791 178.289 176.519 -0.036 0.000 1.215 192 W CA 1.160 58.452 57.345 -0.088 0.000 1.278 192 W CB -0.451 28.984 29.460 -0.042 0.000 1.154 192 W HN 0.027 nan 8.180 nan 0.000 0.486 193 L N 1.827 123.001 121.223 -0.082 0.000 2.079 193 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 193 L C 2.788 179.531 176.870 -0.210 0.000 1.081 193 L CA 2.768 57.457 54.840 -0.250 0.000 0.752 193 L CB -1.405 40.677 42.059 0.038 0.000 0.896 193 L HN 0.250 nan 8.230 nan 0.000 0.433 194 S N -0.508 115.115 115.700 -0.129 0.000 2.399 194 S HA -0.294 4.175 4.470 -0.000 0.000 0.231 194 S C 1.865 176.349 174.600 -0.193 0.000 1.022 194 S CA 1.032 59.184 58.200 -0.081 0.000 0.983 194 S CB -0.866 62.325 63.200 -0.014 0.000 0.803 194 S HN 0.795 nan 8.310 nan 0.000 0.480 195 Q N -0.133 119.433 119.800 -0.390 0.000 2.234 195 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 195 Q C 0.841 176.502 176.000 -0.565 0.000 0.980 195 Q CA 1.385 56.873 55.803 -0.525 0.000 0.869 195 Q CB -0.662 27.626 28.738 -0.749 0.000 0.912 195 Q HN 0.755 nan 8.270 nan 0.000 0.436 196 Y N 0.411 120.578 120.300 -0.221 0.000 2.524 196 Y HA 0.336 4.886 4.550 -0.000 0.000 0.266 196 Y C 0.200 176.038 175.900 -0.103 0.000 1.180 196 Y CA -0.727 57.269 58.100 -0.174 0.000 1.244 196 Y CB 0.672 38.983 38.460 -0.248 0.000 1.125 196 Y HN 0.068 nan 8.280 nan 0.000 0.524 197 I N 0.656 121.229 120.570 0.004 0.000 2.460 197 I HA 0.268 4.437 4.170 -0.000 0.000 0.298 197 I C 0.006 176.123 176.117 -0.000 0.000 0.989 197 I CA -1.011 60.299 61.300 0.017 0.000 1.173 197 I CB 0.887 38.903 38.000 0.025 0.000 1.338 197 I HN 0.131 nan 8.210 nan 0.000 0.456 198 D N 0.000 120.403 120.400 0.005 0.000 6.856 198 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 198 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 198 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683