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 2uub_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR G 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.311 177.300 0.018 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.705 31.700 0.009 0.000 0.726 3 R N 0.446 120.961 120.500 0.025 0.000 2.560 3 R HA 0.741 5.081 4.340 0.000 0.000 0.270 3 R C 0.181 176.501 176.300 0.033 0.000 1.074 3 R CA -0.212 55.907 56.100 0.032 0.000 1.140 3 R CB 1.235 31.563 30.300 0.047 0.000 1.073 3 R HN 0.315 nan 8.270 nan 0.000 0.527 4 S N 0.109 115.832 115.700 0.037 0.000 2.685 4 S HA 0.669 5.139 4.470 0.000 0.000 0.282 4 S C -0.355 174.282 174.600 0.062 0.000 1.159 4 S CA -0.629 57.596 58.200 0.042 0.000 0.833 4 S CB 1.387 64.605 63.200 0.030 0.000 1.151 4 S HN 0.630 nan 8.310 nan 0.000 0.485 5 L N 0.493 121.764 121.223 0.081 0.000 1.282 5 L HA 0.363 4.703 4.340 0.000 0.000 0.066 5 L C 0.554 177.532 176.870 0.181 0.000 1.525 5 L CA 0.450 55.379 54.840 0.147 0.000 1.112 5 L CB -0.388 41.776 42.059 0.175 0.000 2.241 5 L HN 0.903 nan 8.230 nan 0.000 0.439 6 K N 0.266 120.747 120.400 0.136 0.000 8.080 6 K HA -0.113 4.207 4.320 0.000 0.000 0.191 6 K C -1.431 175.212 176.600 0.072 0.000 1.599 6 K CA 0.818 57.171 56.287 0.110 0.000 0.935 6 K CB -0.574 32.013 32.500 0.145 0.000 0.360 6 K HN 0.227 nan 8.250 nan 0.000 0.422 7 K N -0.165 120.276 120.400 0.069 0.000 2.670 7 K HA 0.525 4.845 4.320 0.000 0.000 0.274 7 K C -0.403 176.120 176.600 -0.129 0.000 1.068 7 K CA -0.246 56.030 56.287 -0.017 0.000 0.967 7 K CB 1.631 34.127 32.500 -0.006 0.000 1.297 7 K HN 0.774 nan 8.250 nan 0.000 0.477 8 G N 1.670 110.321 108.800 -0.247 0.000 2.441 8 G HA2 -0.110 3.850 3.960 0.000 0.000 0.139 8 G HA3 -0.110 3.850 3.960 0.000 0.000 0.139 8 G C -0.227 174.210 174.900 -0.772 0.000 1.067 8 G CA -0.637 44.168 45.100 -0.491 0.000 0.766 8 G HN 0.480 nan 8.290 nan 0.000 0.484 9 V N 1.209 120.911 119.914 -0.354 0.000 2.969 9 V HA -0.084 4.036 4.120 0.000 0.000 0.276 9 V C 1.110 177.068 176.094 -0.226 0.000 0.993 9 V CA 0.805 62.996 62.300 -0.183 0.000 1.180 9 V CB -1.245 30.536 31.823 -0.072 0.000 0.804 9 V HN 0.367 nan 8.190 nan 0.000 0.445 10 F N 4.137 124.092 119.950 0.009 0.000 2.543 10 F HA 0.413 4.940 4.527 0.000 0.000 0.375 10 F C 0.453 176.259 175.800 0.010 0.000 1.075 10 F CA 0.105 58.109 58.000 0.007 0.000 1.225 10 F CB 0.356 39.362 39.000 0.011 0.000 1.099 10 F HN 0.182 nan 8.300 nan 0.000 0.561 11 V N 2.757 122.742 119.914 0.119 0.000 2.851 11 V HA 0.201 4.321 4.120 0.000 0.000 0.307 11 V C -0.767 175.342 176.094 0.024 0.000 1.129 11 V CA -1.159 61.184 62.300 0.071 0.000 0.932 11 V CB 2.144 33.986 31.823 0.031 0.000 1.024 11 V HN 0.465 nan 8.190 nan 0.000 0.426 12 D N 2.888 123.288 120.400 0.000 0.000 2.348 12 D HA 0.181 4.821 4.640 0.000 0.000 0.253 12 D C 0.611 176.805 176.300 -0.176 0.000 1.161 12 D CA -0.128 53.782 54.000 -0.150 0.000 0.876 12 D CB 1.596 42.298 40.800 -0.163 0.000 1.160 12 D HN 0.753 nan 8.370 nan 0.000 0.459 13 D N 1.592 121.855 120.400 -0.228 0.000 2.392 13 D HA -0.164 4.476 4.640 0.000 0.000 0.228 13 D C 1.250 177.513 176.300 -0.062 0.000 1.003 13 D CA 0.754 54.683 54.000 -0.118 0.000 0.917 13 D CB -0.119 40.631 40.800 -0.083 0.000 0.890 13 D HN 0.434 nan 8.370 nan 0.000 0.532 14 H N 0.817 119.915 119.070 0.047 0.000 2.267 14 H HA -0.070 4.486 4.556 0.000 0.000 0.297 14 H C 2.046 177.396 175.328 0.038 0.000 1.080 14 H CA 1.708 57.786 56.048 0.049 0.000 1.278 14 H CB -0.402 29.406 29.762 0.077 0.000 1.365 14 H HN 0.324 nan 8.280 nan 0.000 0.489 15 L N -0.841 120.481 121.223 0.165 0.000 2.408 15 L HA 0.135 4.475 4.340 0.000 0.000 0.215 15 L C 2.220 179.109 176.870 0.032 0.000 1.081 15 L CA 0.652 55.539 54.840 0.080 0.000 0.840 15 L CB -1.279 40.823 42.059 0.073 0.000 1.002 15 L HN -0.009 nan 8.230 nan 0.000 0.468 16 L N 1.771 123.009 121.223 0.025 0.000 2.089 16 L HA -0.239 4.101 4.340 0.000 0.000 0.213 16 L C 2.588 179.462 176.870 0.007 0.000 1.079 16 L CA 2.477 57.322 54.840 0.010 0.000 0.758 16 L CB -0.783 41.272 42.059 -0.005 0.000 0.891 16 L HN 0.762 nan 8.230 nan 0.000 0.433 17 E N -1.174 119.033 120.200 0.011 0.000 2.190 17 E HA -0.210 4.140 4.350 0.000 0.000 0.191 17 E C 2.068 178.672 176.600 0.007 0.000 0.978 17 E CA 0.662 57.068 56.400 0.010 0.000 0.839 17 E CB -0.472 29.237 29.700 0.014 0.000 0.787 17 E HN 0.506 nan 8.360 nan 0.000 0.473 18 K N 1.054 121.460 120.400 0.009 0.000 2.504 18 K HA 0.002 4.322 4.320 0.000 0.000 0.195 18 K C 1.636 178.205 176.600 -0.053 0.000 1.036 18 K CA 0.586 56.868 56.287 -0.008 0.000 0.984 18 K CB 0.470 32.976 32.500 0.010 0.000 0.788 18 K HN 0.152 nan 8.250 nan 0.000 0.488 19 V N 0.378 120.260 119.914 -0.052 0.000 2.788 19 V HA -0.031 4.089 4.120 0.000 0.000 0.241 19 V C 1.529 177.608 176.094 -0.025 0.000 1.083 19 V CA 0.582 62.816 62.300 -0.111 0.000 1.103 19 V CB 0.064 31.842 31.823 -0.075 0.000 0.800 19 V HN 0.367 nan 8.190 nan 0.000 0.476 20 L N -0.362 120.869 121.223 0.014 0.000 2.156 20 L HA 0.143 4.483 4.340 0.000 0.000 0.208 20 L C 2.051 178.939 176.870 0.029 0.000 1.095 20 L CA 1.751 56.614 54.840 0.038 0.000 0.770 20 L CB -1.492 40.583 42.059 0.026 0.000 0.914 20 L HN 0.279 nan 8.230 nan 0.000 0.439 21 E N 0.332 120.538 120.200 0.011 0.000 2.516 21 E HA 0.051 4.401 4.350 0.000 0.000 0.199 21 E C 1.626 178.231 176.600 0.009 0.000 1.069 21 E CA 0.320 56.725 56.400 0.010 0.000 0.876 21 E CB -0.070 29.633 29.700 0.005 0.000 0.843 21 E HN 0.557 nan 8.360 nan 0.000 0.530 22 L N 0.407 121.634 121.223 0.007 0.000 2.728 22 L HA 0.138 4.478 4.340 0.000 0.000 0.238 22 L C 1.322 178.241 176.870 0.082 0.000 1.143 22 L CA -0.132 54.715 54.840 0.012 0.000 0.937 22 L CB 0.121 42.139 42.059 -0.067 0.000 1.225 22 L HN 0.057 nan 8.230 nan 0.000 0.507 23 N N 0.598 119.349 118.700 0.086 0.000 2.436 23 N HA 0.053 4.793 4.740 0.000 0.000 0.178 23 N C 1.987 177.528 175.510 0.053 0.000 1.026 23 N CA 1.059 54.166 53.050 0.096 0.000 0.880 23 N CB 0.145 38.689 38.487 0.094 0.000 1.061 23 N HN 0.164 nan 8.380 nan 0.000 0.434 24 A N 2.161 125.003 122.820 0.038 0.000 1.917 24 A HA -0.203 4.117 4.320 0.000 0.000 0.219 24 A C 2.027 179.625 177.584 0.024 0.000 1.182 24 A CA 1.484 53.536 52.037 0.025 0.000 0.633 24 A CB -0.281 18.730 19.000 0.019 0.000 0.819 24 A HN 0.264 nan 8.150 nan 0.000 0.448 25 K N -1.658 118.758 120.400 0.027 0.000 2.051 25 K HA 0.319 4.639 4.320 0.000 0.000 0.212 25 K C 1.645 178.263 176.600 0.029 0.000 1.032 25 K CA 0.663 56.964 56.287 0.024 0.000 0.982 25 K CB -0.343 32.169 32.500 0.021 0.000 1.002 25 K HN 0.381 nan 8.250 nan 0.000 0.452 26 G N -0.243 108.580 108.800 0.039 0.000 2.890 26 G HA2 0.174 4.134 3.960 0.000 0.000 0.199 26 G HA3 0.174 4.134 3.960 0.000 0.000 0.199 26 G C -0.894 174.054 174.900 0.079 0.000 1.729 26 G CA -0.245 44.881 45.100 0.044 0.000 0.767 26 G HN 0.211 nan 8.290 nan 0.000 0.804 27 E N 0.785 121.034 120.200 0.081 0.000 2.874 27 E HA 0.148 4.498 4.350 0.000 0.000 0.320 27 E C -1.114 175.542 176.600 0.093 0.000 1.141 27 E CA -0.385 56.099 56.400 0.140 0.000 0.774 27 E CB 1.535 31.305 29.700 0.117 0.000 1.542 27 E HN 0.471 nan 8.360 nan 0.000 0.380 28 K N 3.541 123.973 120.400 0.053 0.000 2.062 28 K HA 0.013 4.333 4.320 0.000 0.000 0.251 28 K C 1.246 177.854 176.600 0.012 0.000 1.113 28 K CA 0.067 56.360 56.287 0.011 0.000 1.096 28 K CB -0.017 32.469 32.500 -0.023 0.000 1.099 28 K HN 0.373 nan 8.250 nan 0.000 0.350 29 R N 2.558 123.075 120.500 0.028 0.000 2.602 29 R HA -0.252 4.088 4.340 0.000 0.000 0.188 29 R C 0.262 176.572 176.300 0.016 0.000 0.919 29 R CA 1.837 57.954 56.100 0.028 0.000 0.669 29 R CB -0.454 29.849 30.300 0.005 0.000 0.785 29 R HN 0.573 nan 8.270 nan 0.000 0.392 30 L N 1.111 122.329 121.223 -0.008 0.000 2.452 30 L HA 0.170 4.510 4.340 0.000 0.000 0.267 30 L C -0.096 176.741 176.870 -0.055 0.000 1.188 30 L CA -0.232 54.592 54.840 -0.027 0.000 0.821 30 L CB 0.817 42.854 42.059 -0.037 0.000 1.102 30 L HN 0.382 nan 8.230 nan 0.000 0.470 31 I N 2.337 122.861 120.570 -0.076 0.000 2.531 31 I HA 0.224 4.394 4.170 0.000 0.000 0.283 31 I C -0.517 175.507 176.117 -0.156 0.000 1.083 31 I CA -0.811 60.430 61.300 -0.098 0.000 1.071 31 I CB 1.361 39.308 38.000 -0.089 0.000 1.210 31 I HN 0.475 nan 8.210 nan 0.000 0.450 32 K N 4.944 125.207 120.400 -0.228 0.000 2.349 32 K HA 0.477 4.797 4.320 0.000 0.000 0.288 32 K C 0.029 176.404 176.600 -0.374 0.000 1.058 32 K CA 0.012 56.007 56.287 -0.487 0.000 0.953 32 K CB 1.112 33.270 32.500 -0.570 0.000 0.997 32 K HN 0.558 nan 8.250 nan 0.000 0.477 33 T N 1.380 115.687 114.554 -0.412 0.000 2.901 33 T HA 0.411 4.761 4.350 0.000 0.000 0.293 33 T C 0.270 174.863 174.700 -0.177 0.000 1.084 33 T CA -0.668 61.361 62.100 -0.118 0.000 1.008 33 T CB 1.377 70.263 68.868 0.031 0.000 1.170 33 T HN 0.605 nan 8.240 nan 0.000 0.509 34 W N 0.497 121.874 121.300 0.128 0.000 2.534 34 W HA 0.277 4.937 4.660 -0.000 0.000 0.339 34 W C 0.841 177.450 176.519 0.151 0.000 0.961 34 W CA -0.382 57.054 57.345 0.153 0.000 1.545 34 W CB 0.598 30.084 29.460 0.045 0.000 1.104 34 W HN 0.521 nan 8.180 nan 0.000 0.538 35 S N 1.565 117.461 115.700 0.327 0.000 2.955 35 S HA 0.260 4.730 4.470 0.000 0.000 0.294 35 S C 1.153 175.874 174.600 0.202 0.000 1.198 35 S CA -0.247 58.118 58.200 0.276 0.000 1.008 35 S CB 0.220 63.607 63.200 0.311 0.000 1.279 35 S HN 0.160 nan 8.310 nan 0.000 0.508 36 R N 2.344 122.955 120.500 0.185 0.000 2.119 36 R HA -0.007 4.333 4.340 0.000 0.000 0.222 36 R C 2.318 178.699 176.300 0.135 0.000 1.088 36 R CA 1.108 57.297 56.100 0.149 0.000 0.984 36 R CB -0.122 30.254 30.300 0.127 0.000 0.884 36 R HN 0.654 nan 8.270 nan 0.000 0.447 37 R N 1.372 121.951 120.500 0.131 0.000 2.241 37 R HA -0.007 4.333 4.340 0.000 0.000 0.224 37 R C 0.406 176.780 176.300 0.123 0.000 1.101 37 R CA 0.937 57.104 56.100 0.111 0.000 0.995 37 R CB -0.353 30.004 30.300 0.095 0.000 0.870 37 R HN -0.001 nan 8.270 nan 0.000 0.463 38 S N 1.151 116.931 115.700 0.133 0.000 2.516 38 S HA 0.079 4.549 4.470 0.000 0.000 0.282 38 S C -0.120 174.553 174.600 0.122 0.000 1.286 38 S CA -0.654 57.620 58.200 0.124 0.000 1.066 38 S CB 1.313 64.582 63.200 0.115 0.000 0.884 38 S HN 0.138 nan 8.310 nan 0.000 0.491 39 T N 4.872 119.496 114.554 0.116 0.000 2.799 39 T HA 0.230 4.580 4.350 0.000 0.000 0.296 39 T C 0.654 175.401 174.700 0.078 0.000 0.947 39 T CA -0.310 61.854 62.100 0.107 0.000 1.141 39 T CB -0.197 68.729 68.868 0.096 0.000 0.891 39 T HN 0.574 nan 8.240 nan 0.000 0.533 40 I N 4.118 124.737 120.570 0.082 0.000 2.683 40 I HA 0.144 4.314 4.170 0.000 0.000 0.286 40 I C 0.602 176.727 176.117 0.014 0.000 1.175 40 I CA -0.018 61.306 61.300 0.041 0.000 1.429 40 I CB 0.111 38.124 38.000 0.022 0.000 1.371 40 I HN 0.360 nan 8.210 nan 0.000 0.569 41 V N 3.671 123.589 119.914 0.007 0.000 3.001 41 V HA 0.415 4.535 4.120 0.000 0.000 0.314 41 V C -2.195 173.892 176.094 -0.012 0.000 1.099 41 V CA -1.888 60.409 62.300 -0.005 0.000 0.989 41 V CB 1.277 33.100 31.823 0.001 0.000 1.040 41 V HN 0.426 nan 8.190 nan 0.000 0.434 42 P HA -0.252 nan 4.420 nan 0.000 0.222 42 P C 0.990 178.278 177.300 -0.021 0.000 1.159 42 P CA 2.181 65.263 63.100 -0.030 0.000 0.920 42 P CB -0.050 31.633 31.700 -0.028 0.000 0.793 43 E N -0.967 119.235 120.200 0.004 0.000 2.401 43 E HA -0.084 4.266 4.350 0.000 0.000 0.203 43 E C 1.045 177.708 176.600 0.105 0.000 1.229 43 E CA 0.776 57.197 56.400 0.034 0.000 1.000 43 E CB -1.039 28.687 29.700 0.043 0.000 1.052 43 E HN 0.444 nan 8.360 nan 0.000 0.497 44 M N -0.550 119.095 119.600 0.074 0.000 2.188 44 M HA 0.092 4.572 4.480 0.000 0.000 0.310 44 M C 0.290 176.590 176.300 0.001 0.000 0.993 44 M CA -0.076 55.339 55.300 0.191 0.000 1.127 44 M CB 1.056 33.719 32.600 0.105 0.000 1.927 44 M HN -0.180 nan 8.290 nan 0.000 0.655 45 V N 2.396 122.254 119.914 -0.093 0.000 2.625 45 V HA 0.106 4.226 4.120 0.000 0.000 0.305 45 V C 1.344 177.323 176.094 -0.191 0.000 1.055 45 V CA 1.760 63.965 62.300 -0.159 0.000 1.209 45 V CB -0.328 31.416 31.823 -0.130 0.000 0.877 45 V HN 0.860 nan 8.190 nan 0.000 0.489 46 G N 3.206 111.932 108.800 -0.124 0.000 2.254 46 G HA2 -0.180 3.780 3.960 0.000 0.000 0.225 46 G HA3 -0.180 3.780 3.960 0.000 0.000 0.225 46 G C 0.199 175.198 174.900 0.165 0.000 1.003 46 G CA 0.016 45.164 45.100 0.080 0.000 0.622 46 G HN 0.714 nan 8.290 nan 0.000 0.507 47 H N 0.565 119.717 119.070 0.137 0.000 2.544 47 H HA 0.627 5.183 4.556 0.000 0.000 0.365 47 H C -0.172 175.265 175.328 0.181 0.000 1.268 47 H CA 0.826 56.944 56.048 0.117 0.000 1.400 47 H CB 1.057 30.845 29.762 0.043 0.000 1.538 47 H HN 0.091 nan 8.280 nan 0.000 0.597 48 T N 2.778 117.492 114.554 0.267 0.000 2.991 48 T HA 0.369 4.719 4.350 0.000 0.000 0.347 48 T C 0.535 175.282 174.700 0.078 0.000 1.122 48 T CA -0.491 61.715 62.100 0.176 0.000 1.062 48 T CB -0.158 68.781 68.868 0.119 0.000 1.043 48 T HN 0.276 nan 8.240 nan 0.000 0.491 49 I N 2.580 123.184 120.570 0.056 0.000 2.315 49 I HA 0.501 4.671 4.170 0.000 0.000 0.291 49 I C 0.686 176.808 176.117 0.009 0.000 1.006 49 I CA -0.966 60.340 61.300 0.010 0.000 1.265 49 I CB 1.194 39.201 38.000 0.012 0.000 1.387 49 I HN 0.546 nan 8.210 nan 0.000 0.475 50 A N 7.468 130.268 122.820 -0.032 0.000 2.415 50 A HA 0.487 4.807 4.320 0.000 0.000 0.309 50 A C -0.140 177.449 177.584 0.009 0.000 1.356 50 A CA -0.357 51.669 52.037 -0.018 0.000 0.998 50 A CB -0.089 18.863 19.000 -0.079 0.000 1.145 50 A HN 0.502 nan 8.150 nan 0.000 0.545 51 V N 3.545 123.504 119.914 0.074 0.000 2.498 51 V HA 0.086 4.206 4.120 0.000 0.000 0.279 51 V C -0.010 176.168 176.094 0.139 0.000 1.048 51 V CA -0.392 61.970 62.300 0.103 0.000 0.967 51 V CB 0.641 32.527 31.823 0.106 0.000 0.988 51 V HN 0.728 nan 8.190 nan 0.000 0.473 52 Y N 5.177 125.441 120.300 -0.059 0.000 2.377 52 Y HA 0.180 4.730 4.550 -0.000 0.000 0.330 52 Y C 1.286 177.122 175.900 -0.105 0.000 1.108 52 Y CA -0.834 57.110 58.100 -0.259 0.000 1.308 52 Y CB 0.882 39.007 38.460 -0.559 0.000 1.216 52 Y HN 0.821 nan 8.280 nan 0.000 0.518 53 N N 2.046 120.462 118.700 -0.474 0.000 2.280 53 N HA 0.224 4.964 4.740 0.000 0.000 0.192 53 N C 0.957 176.197 175.510 -0.451 0.000 1.109 53 N CA 0.557 53.410 53.050 -0.329 0.000 0.855 53 N CB 0.752 39.100 38.487 -0.232 0.000 0.974 53 N HN 0.834 nan 8.380 nan 0.000 0.482 54 G N -0.202 107.989 108.800 -1.014 0.000 2.229 54 G HA2 -0.250 3.710 3.960 0.000 0.000 0.189 54 G HA3 -0.250 3.710 3.960 0.000 0.000 0.189 54 G C 0.555 175.019 174.900 -0.727 0.000 1.000 54 G CA 0.282 44.977 45.100 -0.675 0.000 0.663 54 G HN 0.500 nan 8.290 nan 0.000 0.493 55 K N -0.743 119.049 120.400 -1.013 0.000 2.705 55 K HA 0.273 4.593 4.320 0.000 0.000 0.197 55 K C 0.492 176.952 176.600 -0.233 0.000 1.624 55 K CA 0.354 56.418 56.287 -0.371 0.000 1.197 55 K CB 0.532 32.920 32.500 -0.187 0.000 1.603 55 K HN 0.408 nan 8.250 nan 0.000 0.597 56 Q N -0.282 119.255 119.800 -0.437 0.000 2.528 56 Q HA 0.340 4.680 4.340 0.000 0.000 0.289 56 Q C -1.376 174.533 176.000 -0.152 0.000 1.091 56 Q CA -1.004 54.715 55.803 -0.141 0.000 0.797 56 Q CB 1.972 30.666 28.738 -0.075 0.000 1.466 56 Q HN 0.148 nan 8.270 nan 0.000 0.436 57 H N 1.168 120.296 119.070 0.097 0.000 2.691 57 H HA 0.255 4.811 4.556 0.000 0.000 0.281 57 H C -0.787 174.538 175.328 -0.006 0.000 1.121 57 H CA -0.287 55.776 56.048 0.026 0.000 1.254 57 H CB 0.664 30.390 29.762 -0.059 0.000 1.390 57 H HN 0.347 nan 8.280 nan 0.000 0.491 58 V N 3.111 123.079 119.914 0.090 0.000 2.408 58 V HA 0.290 4.410 4.120 0.000 0.000 0.267 58 V C -2.253 173.884 176.094 0.072 0.000 1.047 58 V CA -2.116 60.222 62.300 0.064 0.000 0.937 58 V CB 0.945 32.792 31.823 0.042 0.000 0.999 58 V HN 0.429 nan 8.190 nan 0.000 0.472 59 P HA 0.147 nan 4.420 nan 0.000 0.267 59 P C -0.573 176.771 177.300 0.073 0.000 1.209 59 P CA 0.201 63.334 63.100 0.055 0.000 0.763 59 P CB 1.279 33.006 31.700 0.044 0.000 0.816 60 V N 5.908 125.865 119.914 0.071 0.000 2.380 60 V HA 0.109 4.229 4.120 0.000 0.000 0.286 60 V C -0.351 175.778 176.094 0.059 0.000 1.015 60 V CA -0.815 61.521 62.300 0.060 0.000 0.834 60 V CB 0.849 32.694 31.823 0.036 0.000 1.009 60 V HN 0.433 nan 8.190 nan 0.000 0.428 61 Y N 6.375 126.643 120.300 -0.054 0.000 2.486 61 Y HA 0.425 4.975 4.550 -0.000 0.000 0.348 61 Y C 0.160 175.986 175.900 -0.122 0.000 1.000 61 Y CA -0.995 57.069 58.100 -0.060 0.000 1.253 61 Y CB 0.683 39.123 38.460 -0.035 0.000 1.140 61 Y HN 0.656 nan 8.280 nan 0.000 0.526 62 I N 8.235 128.523 120.570 -0.470 0.000 2.471 62 I HA 0.190 4.360 4.170 0.000 0.000 0.286 62 I C 0.073 175.729 176.117 -0.768 0.000 1.079 62 I CA 0.157 61.129 61.300 -0.548 0.000 1.398 62 I CB 0.415 38.236 38.000 -0.299 0.000 1.403 62 I HN 0.820 nan 8.210 nan 0.000 0.530 63 T N 2.217 116.431 114.554 -0.566 0.000 2.876 63 T HA 0.311 4.661 4.350 0.000 0.000 0.277 63 T C 0.757 175.316 174.700 -0.234 0.000 0.997 63 T CA -0.453 61.395 62.100 -0.421 0.000 0.966 63 T CB 1.483 70.185 68.868 -0.277 0.000 1.312 63 T HN 0.647 nan 8.240 nan 0.000 0.598 64 E N 1.007 121.119 120.200 -0.147 0.000 2.046 64 E HA -0.113 4.237 4.350 0.000 0.000 0.190 64 E C 1.651 178.211 176.600 -0.067 0.000 0.982 64 E CA 1.650 57.994 56.400 -0.093 0.000 0.800 64 E CB -0.608 29.055 29.700 -0.061 0.000 0.756 64 E HN 0.766 nan 8.360 nan 0.000 0.449 65 N N -0.423 118.255 118.700 -0.038 0.000 2.575 65 N HA -0.083 4.657 4.740 0.000 0.000 0.192 65 N C 1.217 176.756 175.510 0.048 0.000 1.200 65 N CA 0.678 53.732 53.050 0.007 0.000 0.897 65 N CB -0.202 38.311 38.487 0.043 0.000 0.990 65 N HN 0.292 nan 8.380 nan 0.000 0.449 66 M N -0.561 119.041 119.600 0.003 0.000 2.486 66 M HA 0.081 4.561 4.480 0.000 0.000 0.264 66 M C 1.319 177.598 176.300 -0.034 0.000 1.125 66 M CA 0.054 55.405 55.300 0.084 0.000 1.144 66 M CB 0.117 32.627 32.600 -0.150 0.000 1.353 66 M HN -0.046 nan 8.290 nan 0.000 0.466 67 V N 1.320 121.177 119.914 -0.095 0.000 2.316 67 V HA -0.407 3.713 4.120 0.000 0.000 0.247 67 V C 2.355 178.382 176.094 -0.111 0.000 1.028 67 V CA 2.503 64.744 62.300 -0.097 0.000 1.105 67 V CB -2.003 29.764 31.823 -0.093 0.000 0.781 67 V HN 0.666 nan 8.190 nan 0.000 0.494 68 G N 0.175 108.851 108.800 -0.207 0.000 2.499 68 G HA2 -0.203 3.757 3.960 0.000 0.000 0.221 68 G HA3 -0.203 3.757 3.960 0.000 0.000 0.221 68 G C 0.580 175.418 174.900 -0.105 0.000 1.109 68 G CA 0.998 45.988 45.100 -0.182 0.000 0.749 68 G HN 0.716 nan 8.290 nan 0.000 0.568 69 H N 0.003 119.147 119.070 0.123 0.000 2.679 69 H HA 0.400 4.956 4.556 0.000 0.000 0.369 69 H C 0.128 175.572 175.328 0.194 0.000 1.178 69 H CA -0.283 55.868 56.048 0.172 0.000 1.419 69 H CB 0.762 30.701 29.762 0.295 0.000 1.458 69 H HN -0.055 nan 8.280 nan 0.000 0.605 70 K N 0.735 121.321 120.400 0.311 0.000 2.126 70 K HA 0.136 4.456 4.320 0.000 0.000 0.257 70 K C 1.530 178.315 176.600 0.308 0.000 1.007 70 K CA -0.403 56.023 56.287 0.231 0.000 0.928 70 K CB 0.491 33.082 32.500 0.151 0.000 1.013 70 K HN 0.419 nan 8.250 nan 0.000 0.473 71 L N 0.909 122.276 121.223 0.240 0.000 2.141 71 L HA -0.107 4.233 4.340 0.000 0.000 0.209 71 L C 1.928 178.961 176.870 0.273 0.000 1.094 71 L CA 1.575 56.575 54.840 0.265 0.000 0.763 71 L CB -0.388 41.770 42.059 0.166 0.000 0.908 71 L HN 0.974 nan 8.230 nan 0.000 0.437 72 G N -0.528 108.375 108.800 0.171 0.000 2.442 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 72 G C 1.295 176.210 174.900 0.024 0.000 1.141 72 G CA 0.405 45.563 45.100 0.097 0.000 0.763 72 G HN 0.414 nan 8.290 nan 0.000 0.554 73 E N -0.490 119.681 120.200 -0.049 0.000 2.393 73 E HA -0.113 4.237 4.350 0.000 0.000 0.201 73 E C 1.097 177.298 176.600 -0.664 0.000 1.025 73 E CA 0.572 56.753 56.400 -0.365 0.000 0.856 73 E CB -0.174 29.210 29.700 -0.527 0.000 0.771 73 E HN 0.645 nan 8.360 nan 0.000 0.526 74 F N -1.010 118.938 119.950 -0.003 0.000 2.682 74 F HA 0.312 4.839 4.527 -0.000 0.000 0.308 74 F C 0.660 176.461 175.800 0.001 0.000 1.093 74 F CA -0.288 57.711 58.000 -0.001 0.000 1.244 74 F CB 1.003 40.011 39.000 0.013 0.000 1.052 74 F HN -0.185 nan 8.300 nan 0.000 0.573 75 A N 2.087 124.960 122.820 0.089 0.000 2.938 75 A HA 0.474 4.794 4.320 0.000 0.000 0.344 75 A C -2.502 175.075 177.584 -0.011 0.000 1.142 75 A CA -1.424 50.641 52.037 0.047 0.000 0.841 75 A CB -0.509 18.526 19.000 0.058 0.000 1.083 75 A HN -0.134 nan 8.150 nan 0.000 0.479 76 P HA 0.024 nan 4.420 nan 0.000 0.266 76 P C 0.960 178.231 177.300 -0.047 0.000 1.195 76 P CA 0.538 63.611 63.100 -0.044 0.000 0.768 76 P CB 0.978 32.655 31.700 -0.038 0.000 0.838 77 T N 0.327 114.852 114.554 -0.049 0.000 3.044 77 T HA 0.117 4.467 4.350 0.000 0.000 0.255 77 T C 0.871 175.543 174.700 -0.046 0.000 1.073 77 T CA 0.206 62.271 62.100 -0.059 0.000 1.125 77 T CB 0.140 68.978 68.868 -0.050 0.000 0.908 77 T HN 0.277 nan 8.240 nan 0.000 0.480 78 R N 0.831 121.315 120.500 -0.026 0.000 2.643 78 R HA 0.629 4.969 4.340 0.000 0.000 0.272 78 R C -0.865 175.446 176.300 0.018 0.000 0.995 78 R CA -0.485 55.613 56.100 -0.004 0.000 1.032 78 R CB 1.476 31.778 30.300 0.003 0.000 1.126 78 R HN 0.087 nan 8.270 nan 0.000 0.505 79 T N 1.921 116.497 114.554 0.037 0.000 2.786 79 T HA 0.267 4.617 4.350 0.000 0.000 0.283 79 T C -1.539 173.227 174.700 0.109 0.000 0.992 79 T CA -0.426 61.702 62.100 0.047 0.000 0.954 79 T CB 0.484 69.357 68.868 0.009 0.000 0.934 79 T HN 0.324 nan 8.240 nan 0.000 0.440 80 Y N 2.723 123.010 120.300 -0.022 0.000 2.429 80 Y HA 0.454 5.004 4.550 0.000 0.000 0.342 80 Y C 0.635 176.525 175.900 -0.015 0.000 1.004 80 Y CA -2.000 56.089 58.100 -0.019 0.000 1.075 80 Y CB 1.158 39.606 38.460 -0.020 0.000 1.214 80 Y HN 0.651 nan 8.280 nan 0.000 0.455 81 R N 3.143 122.840 120.500 -1.339 0.000 4.796 81 R HA 0.112 4.452 4.340 0.000 0.000 0.154 81 R C -0.539 175.373 176.300 -0.646 0.000 0.343 81 R CA 1.504 56.979 56.100 -1.042 0.000 0.919 81 R CB -1.317 28.256 30.300 -1.212 0.000 0.944 81 R HN 0.919 nan 8.270 nan 0.000 0.289 82 G N 0.000 108.605 108.800 -0.325 0.000 0.000 82 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 82 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 82 G CA 0.000 nan 45.100 nan 0.000 0.000 82 G HN 0.000 nan 8.290 nan 0.000 0.000