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 2uxc_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 0.000 177.309 177.300 0.016 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 R N 0.710 121.223 120.500 0.021 0.000 3.038 3 R HA 0.643 4.983 4.340 -0.000 0.000 0.263 3 R C 0.136 176.448 176.300 0.020 0.000 1.208 3 R CA 0.442 56.557 56.100 0.025 0.000 1.116 3 R CB -0.080 30.240 30.300 0.034 0.000 1.045 3 R HN 0.279 nan 8.270 nan 0.000 0.549 4 S N -1.701 114.013 115.700 0.023 0.000 2.678 4 S HA 0.307 4.777 4.470 -0.000 0.000 0.290 4 S C -0.829 173.786 174.600 0.025 0.000 1.047 4 S CA -0.785 57.427 58.200 0.020 0.000 0.851 4 S CB 0.676 63.885 63.200 0.015 0.000 1.058 4 S HN 0.551 nan 8.310 nan 0.000 0.451 5 L N 2.298 123.536 121.223 0.025 0.000 1.492 5 L HA 0.432 4.772 4.340 -0.000 0.000 0.135 5 L C 0.944 177.832 176.870 0.030 0.000 1.363 5 L CA 0.007 54.867 54.840 0.033 0.000 1.164 5 L CB -0.318 41.768 42.059 0.046 0.000 2.427 5 L HN 0.899 nan 8.230 nan 0.000 0.476 6 K N 0.093 120.508 120.400 0.025 0.000 8.224 6 K HA -0.086 4.234 4.320 -0.000 0.000 0.283 6 K C -0.956 175.656 176.600 0.021 0.000 1.434 6 K CA 1.019 57.319 56.287 0.021 0.000 1.219 6 K CB -0.550 31.963 32.500 0.021 0.000 0.441 6 K HN 0.249 nan 8.250 nan 0.000 0.584 7 K N -0.174 120.241 120.400 0.026 0.000 2.707 7 K HA 0.508 4.828 4.320 -0.000 0.000 0.283 7 K C -0.300 176.318 176.600 0.030 0.000 1.105 7 K CA -0.046 56.255 56.287 0.022 0.000 1.018 7 K CB 1.680 34.189 32.500 0.016 0.000 1.315 7 K HN 0.653 nan 8.250 nan 0.000 0.495 8 G N 1.243 110.062 108.800 0.032 0.000 2.334 8 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.222 8 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.222 8 G C -0.147 174.786 174.900 0.055 0.000 1.077 8 G CA -0.627 44.495 45.100 0.036 0.000 0.861 8 G HN 0.396 nan 8.290 nan 0.000 0.508 9 V N 1.168 121.108 119.914 0.044 0.000 3.099 9 V HA -0.121 3.999 4.120 -0.000 0.000 0.268 9 V C 1.180 177.317 176.094 0.072 0.000 0.988 9 V CA 0.811 63.147 62.300 0.059 0.000 1.157 9 V CB -1.160 30.677 31.823 0.023 0.000 0.771 9 V HN 0.557 nan 8.190 nan 0.000 0.439 10 F N 5.814 125.763 119.950 -0.002 0.000 2.608 10 F HA 0.348 4.875 4.527 -0.000 0.000 0.380 10 F C 0.310 176.107 175.800 -0.006 0.000 1.083 10 F CA 0.525 58.522 58.000 -0.005 0.000 1.266 10 F CB 0.515 39.516 39.000 0.002 0.000 1.076 10 F HN 0.237 nan 8.300 nan 0.000 0.574 11 V N 5.258 124.679 119.914 -0.821 0.000 2.851 11 V HA 0.183 4.303 4.120 -0.000 0.000 0.307 11 V C -1.061 174.527 176.094 -0.844 0.000 1.129 11 V CA -1.127 60.870 62.300 -0.506 0.000 0.932 11 V CB 1.984 33.652 31.823 -0.258 0.000 1.024 11 V HN 0.539 nan 8.190 nan 0.000 0.426 12 D N 2.669 122.822 120.400 -0.411 0.000 2.312 12 D HA 0.205 4.845 4.640 -0.000 0.000 0.252 12 D C 0.748 176.821 176.300 -0.378 0.000 1.150 12 D CA -0.174 53.580 54.000 -0.411 0.000 0.870 12 D CB 1.738 42.401 40.800 -0.227 0.000 1.153 12 D HN 0.779 nan 8.370 nan 0.000 0.457 13 D N 2.385 122.551 120.400 -0.390 0.000 2.271 13 D HA -0.254 4.386 4.640 -0.000 0.000 0.207 13 D C 1.307 177.545 176.300 -0.102 0.000 0.983 13 D CA 1.333 55.202 54.000 -0.219 0.000 0.878 13 D CB -0.259 40.446 40.800 -0.159 0.000 0.920 13 D HN 0.455 nan 8.370 nan 0.000 0.479 14 H N 0.685 119.757 119.070 0.004 0.000 2.272 14 H HA -0.156 4.400 4.556 0.000 0.000 0.289 14 H C 2.076 177.403 175.328 -0.001 0.000 1.100 14 H CA 2.063 58.125 56.048 0.025 0.000 1.209 14 H CB -0.634 29.171 29.762 0.070 0.000 1.348 14 H HN 0.381 nan 8.280 nan 0.000 0.481 15 L N -1.253 120.034 121.223 0.107 0.000 2.470 15 L HA 0.169 4.509 4.340 -0.000 0.000 0.219 15 L C 2.287 179.135 176.870 -0.035 0.000 1.071 15 L CA 0.469 55.321 54.840 0.019 0.000 0.850 15 L CB -1.446 40.618 42.059 0.008 0.000 1.040 15 L HN 0.021 nan 8.230 nan 0.000 0.475 16 L N 1.913 123.102 121.223 -0.055 0.000 2.010 16 L HA -0.285 4.055 4.340 -0.000 0.000 0.219 16 L C 2.684 179.519 176.870 -0.058 0.000 1.077 16 L CA 2.706 57.502 54.840 -0.074 0.000 0.773 16 L CB -0.837 41.155 42.059 -0.111 0.000 0.892 16 L HN 0.732 nan 8.230 nan 0.000 0.436 17 E N -1.005 119.166 120.200 -0.048 0.000 2.086 17 E HA -0.248 4.102 4.350 -0.000 0.000 0.190 17 E C 2.199 178.779 176.600 -0.034 0.000 0.975 17 E CA 0.904 57.283 56.400 -0.036 0.000 0.813 17 E CB -0.640 29.044 29.700 -0.027 0.000 0.768 17 E HN 0.581 nan 8.360 nan 0.000 0.457 18 K N 1.109 121.492 120.400 -0.030 0.000 2.281 18 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 18 K C 1.899 178.448 176.600 -0.085 0.000 1.046 18 K CA 1.134 57.398 56.287 -0.039 0.000 0.938 18 K CB 0.165 32.654 32.500 -0.019 0.000 0.737 18 K HN 0.177 nan 8.250 nan 0.000 0.458 19 V N 0.851 120.702 119.914 -0.104 0.000 2.788 19 V HA -0.079 4.041 4.120 -0.000 0.000 0.241 19 V C 1.721 177.762 176.094 -0.089 0.000 1.083 19 V CA 0.694 62.884 62.300 -0.184 0.000 1.103 19 V CB -0.010 31.696 31.823 -0.195 0.000 0.800 19 V HN 0.382 nan 8.190 nan 0.000 0.476 20 L N -0.208 120.991 121.223 -0.040 0.000 2.353 20 L HA 0.006 4.346 4.340 -0.000 0.000 0.220 20 L C 1.962 178.834 176.870 0.002 0.000 1.133 20 L CA 1.802 56.640 54.840 -0.004 0.000 0.798 20 L CB -1.454 40.597 42.059 -0.014 0.000 0.922 20 L HN 0.362 nan 8.230 nan 0.000 0.445 21 E N 0.677 120.868 120.200 -0.014 0.000 2.086 21 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 21 E C 2.255 178.859 176.600 0.006 0.000 0.975 21 E CA 0.907 57.303 56.400 -0.007 0.000 0.813 21 E CB -0.283 29.408 29.700 -0.015 0.000 0.768 21 E HN 0.520 nan 8.360 nan 0.000 0.457 22 L N 1.585 122.805 121.223 -0.006 0.000 2.127 22 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 22 L C 1.982 178.913 176.870 0.101 0.000 1.089 22 L CA 0.620 55.477 54.840 0.030 0.000 0.757 22 L CB -0.622 41.416 42.059 -0.034 0.000 0.899 22 L HN 0.142 nan 8.230 nan 0.000 0.434 23 N N 0.843 119.609 118.700 0.111 0.000 2.106 23 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 23 N C 1.984 177.523 175.510 0.049 0.000 1.029 23 N CA 1.588 54.698 53.050 0.101 0.000 0.848 23 N CB -0.386 38.152 38.487 0.086 0.000 1.007 23 N HN 0.311 nan 8.380 nan 0.000 0.423 24 A N 1.035 123.875 122.820 0.033 0.000 2.084 24 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 24 A C 1.913 179.508 177.584 0.019 0.000 1.161 24 A CA 1.561 53.609 52.037 0.019 0.000 0.653 24 A CB -0.161 18.846 19.000 0.012 0.000 0.802 24 A HN 0.376 nan 8.150 nan 0.000 0.457 25 K N -2.522 117.895 120.400 0.027 0.000 2.494 25 K HA 0.486 4.806 4.320 -0.000 0.000 0.244 25 K C 0.998 177.616 176.600 0.030 0.000 1.137 25 K CA 0.447 56.748 56.287 0.024 0.000 0.872 25 K CB 0.185 32.698 32.500 0.023 0.000 1.456 25 K HN 0.351 nan 8.250 nan 0.000 0.435 26 G N 0.414 109.243 108.800 0.048 0.000 2.570 26 G HA2 0.211 4.171 3.960 -0.000 0.000 0.310 26 G HA3 0.211 4.171 3.960 -0.000 0.000 0.310 26 G C -1.519 173.439 174.900 0.097 0.000 1.266 26 G CA -0.647 44.483 45.100 0.050 0.000 0.825 26 G HN 0.018 nan 8.290 nan 0.000 0.483 27 E N 0.339 120.583 120.200 0.073 0.000 2.390 27 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 27 E C -0.404 176.273 176.600 0.127 0.000 1.076 27 E CA 0.038 56.508 56.400 0.116 0.000 0.905 27 E CB 1.964 31.692 29.700 0.046 0.000 0.984 27 E HN 0.471 nan 8.360 nan 0.000 0.427 28 K N 1.423 121.929 120.400 0.175 0.000 2.371 28 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 28 K C -0.804 175.840 176.600 0.072 0.000 0.934 28 K CA -0.888 55.450 56.287 0.086 0.000 0.798 28 K CB 0.966 33.486 32.500 0.032 0.000 1.204 28 K HN 0.053 nan 8.250 nan 0.000 0.427 29 R N 3.991 124.513 120.500 0.036 0.000 2.606 29 R HA 0.245 4.585 4.340 -0.000 0.000 0.276 29 R C -0.389 175.916 176.300 0.008 0.000 1.416 29 R CA 0.092 56.206 56.100 0.025 0.000 1.064 29 R CB -1.218 29.089 30.300 0.011 0.000 1.117 29 R HN 0.606 nan 8.270 nan 0.000 0.543 30 L N 1.364 122.599 121.223 0.019 0.000 0.585 30 L HA -0.238 4.102 4.340 -0.000 0.000 0.356 30 L C -0.588 176.252 176.870 -0.049 0.000 0.973 30 L CA 0.420 55.254 54.840 -0.010 0.000 1.223 30 L CB -0.222 41.819 42.059 -0.030 0.000 0.012 30 L HN 0.497 nan 8.230 nan 0.000 0.091 31 I N 1.073 121.594 120.570 -0.082 0.000 2.605 31 I HA 0.172 4.342 4.170 -0.000 0.000 0.276 31 I C -0.019 175.997 176.117 -0.168 0.000 1.161 31 I CA -0.396 60.833 61.300 -0.118 0.000 1.064 31 I CB 1.422 39.350 38.000 -0.119 0.000 1.238 31 I HN 0.537 nan 8.210 nan 0.000 0.487 32 K N 3.618 123.853 120.400 -0.275 0.000 2.350 32 K HA 0.704 5.024 4.320 -0.000 0.000 0.279 32 K C -0.410 175.903 176.600 -0.478 0.000 1.027 32 K CA -0.171 55.813 56.287 -0.504 0.000 0.969 32 K CB 1.263 33.190 32.500 -0.956 0.000 0.954 32 K HN 0.364 nan 8.250 nan 0.000 0.474 33 T N 1.292 115.586 114.554 -0.433 0.000 2.821 33 T HA 0.260 4.610 4.350 -0.000 0.000 0.306 33 T C -0.637 173.909 174.700 -0.256 0.000 1.313 33 T CA -0.837 61.111 62.100 -0.254 0.000 1.012 33 T CB 0.821 69.685 68.868 -0.007 0.000 1.298 33 T HN 0.722 nan 8.240 nan 0.000 0.502 34 W N 0.757 122.145 121.300 0.146 0.000 3.008 34 W HA 0.267 4.927 4.660 -0.000 0.000 0.355 34 W C 1.163 177.785 176.519 0.172 0.000 1.095 34 W CA -0.368 57.067 57.345 0.150 0.000 1.738 34 W CB 0.452 29.938 29.460 0.044 0.000 1.091 34 W HN 0.538 nan 8.180 nan 0.000 0.574 35 S N 2.545 118.463 115.700 0.363 0.000 3.940 35 S HA 0.095 4.565 4.470 -0.000 0.000 0.210 35 S C 1.485 176.232 174.600 0.245 0.000 1.419 35 S CA -0.465 57.940 58.200 0.341 0.000 0.912 35 S CB -0.259 63.200 63.200 0.431 0.000 1.489 35 S HN 0.275 nan 8.310 nan 0.000 0.469 36 R N 2.191 122.822 120.500 0.218 0.000 2.339 36 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 36 R C 1.188 177.588 176.300 0.167 0.000 1.018 36 R CA -0.128 56.077 56.100 0.175 0.000 1.036 36 R CB -0.141 30.255 30.300 0.159 0.000 0.899 36 R HN 0.343 nan 8.270 nan 0.000 0.473 37 R N 1.849 122.458 120.500 0.182 0.000 2.056 37 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 37 R C 1.191 177.628 176.300 0.230 0.000 1.149 37 R CA 1.228 57.423 56.100 0.158 0.000 0.937 37 R CB -1.168 29.202 30.300 0.117 0.000 0.835 37 R HN 0.379 nan 8.270 nan 0.000 0.430 38 S N 1.720 117.614 115.700 0.323 0.000 2.711 38 S HA -0.086 4.384 4.470 -0.000 0.000 0.320 38 S C 0.057 174.765 174.600 0.180 0.000 1.240 38 S CA 0.044 58.417 58.200 0.288 0.000 1.034 38 S CB -0.117 63.169 63.200 0.144 0.000 0.741 38 S HN 0.237 nan 8.310 nan 0.000 0.496 39 T N 3.881 118.525 114.554 0.151 0.000 2.884 39 T HA 0.268 4.618 4.350 -0.000 0.000 0.298 39 T C 0.594 175.319 174.700 0.041 0.000 0.998 39 T CA -0.381 61.777 62.100 0.098 0.000 1.124 39 T CB 0.054 68.969 68.868 0.079 0.000 0.931 39 T HN 0.581 nan 8.240 nan 0.000 0.531 40 I N 4.496 125.085 120.570 0.032 0.000 2.494 40 I HA 0.143 4.313 4.170 -0.000 0.000 0.289 40 I C 0.513 176.611 176.117 -0.031 0.000 1.106 40 I CA -0.249 61.040 61.300 -0.019 0.000 1.369 40 I CB 0.095 38.062 38.000 -0.054 0.000 1.410 40 I HN 0.354 nan 8.210 nan 0.000 0.523 41 V N 4.858 124.751 119.914 -0.036 0.000 2.667 41 V HA 0.437 4.557 4.120 -0.000 0.000 0.308 41 V C -1.921 174.148 176.094 -0.040 0.000 1.048 41 V CA -1.909 60.368 62.300 -0.038 0.000 0.928 41 V CB 1.146 32.947 31.823 -0.036 0.000 1.004 41 V HN 0.428 nan 8.190 nan 0.000 0.444 42 P HA -0.296 nan 4.420 nan 0.000 0.224 42 P C 0.907 178.187 177.300 -0.035 0.000 1.130 42 P CA 2.340 65.416 63.100 -0.040 0.000 0.976 42 P CB -0.147 31.533 31.700 -0.033 0.000 0.781 43 E N -0.845 119.345 120.200 -0.018 0.000 2.902 43 E HA -0.075 4.275 4.350 -0.000 0.000 0.231 43 E C 0.934 177.570 176.600 0.059 0.000 1.422 43 E CA 0.735 57.141 56.400 0.009 0.000 1.418 43 E CB -1.124 28.584 29.700 0.013 0.000 1.323 43 E HN 0.443 nan 8.360 nan 0.000 0.428 44 M N -0.699 118.917 119.600 0.027 0.000 2.180 44 M HA 0.062 4.542 4.480 -0.000 0.000 0.266 44 M C 0.229 176.501 176.300 -0.048 0.000 1.200 44 M CA -0.054 55.294 55.300 0.080 0.000 1.101 44 M CB 0.942 33.541 32.600 -0.003 0.000 1.769 44 M HN -0.145 nan 8.290 nan 0.000 0.609 45 V N 2.511 122.351 119.914 -0.123 0.000 2.621 45 V HA 0.063 4.183 4.120 -0.000 0.000 0.300 45 V C 1.249 177.189 176.094 -0.257 0.000 1.031 45 V CA 1.707 63.880 62.300 -0.212 0.000 1.210 45 V CB -0.856 30.878 31.823 -0.148 0.000 0.864 45 V HN 0.859 nan 8.190 nan 0.000 0.477 46 G N 3.261 111.830 108.800 -0.384 0.000 2.491 46 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.203 46 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.203 46 G C 0.225 175.051 174.900 -0.123 0.000 1.052 46 G CA -0.072 44.890 45.100 -0.230 0.000 0.675 46 G HN 0.684 nan 8.290 nan 0.000 0.504 47 H N 1.046 120.069 119.070 -0.078 0.000 2.660 47 H HA 0.522 5.078 4.556 -0.000 0.000 0.374 47 H C -0.119 175.210 175.328 0.003 0.000 1.291 47 H CA 1.275 57.313 56.048 -0.016 0.000 1.437 47 H CB 0.732 30.467 29.762 -0.046 0.000 1.509 47 H HN 0.169 nan 8.280 nan 0.000 0.614 48 T N 2.919 117.595 114.554 0.204 0.000 3.064 48 T HA 0.343 4.693 4.350 -0.000 0.000 0.367 48 T C 0.675 175.411 174.700 0.060 0.000 1.202 48 T CA -0.510 61.680 62.100 0.150 0.000 1.133 48 T CB -0.082 68.891 68.868 0.175 0.000 1.074 48 T HN 0.281 nan 8.240 nan 0.000 0.519 49 I N 2.523 123.104 120.570 0.017 0.000 2.371 49 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 49 I C 0.800 176.910 176.117 -0.011 0.000 1.028 49 I CA -0.749 60.538 61.300 -0.022 0.000 1.345 49 I CB 0.959 38.936 38.000 -0.039 0.000 1.407 49 I HN 0.549 nan 8.210 nan 0.000 0.501 50 A N 7.619 130.415 122.820 -0.040 0.000 2.527 50 A HA 0.486 4.806 4.320 -0.000 0.000 0.313 50 A C -0.138 177.464 177.584 0.030 0.000 1.410 50 A CA -0.408 51.620 52.037 -0.014 0.000 1.060 50 A CB -0.206 18.745 19.000 -0.082 0.000 1.137 50 A HN 0.497 nan 8.150 nan 0.000 0.542 51 V N 3.237 123.197 119.914 0.077 0.000 2.546 51 V HA 0.138 4.258 4.120 -0.000 0.000 0.284 51 V C 0.202 176.387 176.094 0.152 0.000 1.050 51 V CA -0.408 61.953 62.300 0.103 0.000 0.981 51 V CB 0.498 32.380 31.823 0.098 0.000 0.990 51 V HN 0.749 nan 8.190 nan 0.000 0.474 52 Y N 4.445 124.700 120.300 -0.076 0.000 2.295 52 Y HA 0.334 4.884 4.550 -0.000 0.000 0.331 52 Y C 1.011 176.866 175.900 -0.075 0.000 1.311 52 Y CA -0.664 57.288 58.100 -0.246 0.000 1.430 52 Y CB 1.188 39.319 38.460 -0.549 0.000 1.339 52 Y HN 0.819 nan 8.280 nan 0.000 0.552 53 N N -0.494 117.859 118.700 -0.579 0.000 2.167 53 N HA 0.270 5.010 4.740 -0.000 0.000 0.234 53 N C 0.422 175.655 175.510 -0.461 0.000 1.312 53 N CA 0.289 53.126 53.050 -0.355 0.000 0.861 53 N CB 1.015 39.367 38.487 -0.225 0.000 1.217 53 N HN 0.874 nan 8.380 nan 0.000 0.504 54 G N 0.459 108.708 108.800 -0.919 0.000 2.201 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.212 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.212 54 G C 0.522 175.124 174.900 -0.497 0.000 0.994 54 G CA 0.461 45.291 45.100 -0.450 0.000 0.644 54 G HN 0.557 nan 8.290 nan 0.000 0.508 55 K N -1.342 118.525 120.400 -0.888 0.000 2.726 55 K HA 0.179 4.499 4.320 -0.000 0.000 0.189 55 K C -0.230 176.242 176.600 -0.213 0.000 1.691 55 K CA 0.047 56.148 56.287 -0.309 0.000 1.250 55 K CB 0.312 32.723 32.500 -0.149 0.000 1.705 55 K HN 0.225 nan 8.250 nan 0.000 0.606 56 Q N 0.648 120.181 119.800 -0.446 0.000 2.377 56 Q HA 0.258 4.598 4.340 -0.000 0.000 0.271 56 Q C -1.246 174.745 176.000 -0.014 0.000 1.077 56 Q CA -0.528 55.212 55.803 -0.104 0.000 0.820 56 Q CB 1.789 30.487 28.738 -0.068 0.000 1.347 56 Q HN 0.232 nan 8.270 nan 0.000 0.444 57 H N 1.568 120.759 119.070 0.202 0.000 2.680 57 H HA 0.244 4.800 4.556 -0.000 0.000 0.260 57 H C -0.319 175.033 175.328 0.040 0.000 1.328 57 H CA -0.217 55.910 56.048 0.131 0.000 1.269 57 H CB 0.240 30.017 29.762 0.026 0.000 1.446 57 H HN 0.285 nan 8.280 nan 0.000 0.527 58 V N 2.658 122.652 119.914 0.134 0.000 2.530 58 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 58 V C -2.343 173.800 176.094 0.082 0.000 1.048 58 V CA -2.050 60.303 62.300 0.088 0.000 0.997 58 V CB 1.361 33.220 31.823 0.061 0.000 0.987 58 V HN 0.380 nan 8.190 nan 0.000 0.477 59 P HA 0.314 nan 4.420 nan 0.000 0.276 59 P C -0.793 176.555 177.300 0.081 0.000 1.235 59 P CA -0.069 63.069 63.100 0.062 0.000 0.772 59 P CB 1.504 33.236 31.700 0.054 0.000 0.871 60 V N 5.281 125.239 119.914 0.074 0.000 2.525 60 V HA 0.160 4.280 4.120 -0.000 0.000 0.299 60 V C -0.572 175.569 176.094 0.078 0.000 1.034 60 V CA -0.772 61.572 62.300 0.073 0.000 0.863 60 V CB 1.457 33.290 31.823 0.016 0.000 0.999 60 V HN 0.430 nan 8.190 nan 0.000 0.423 61 Y N 6.131 126.422 120.300 -0.015 0.000 2.504 61 Y HA 0.514 5.064 4.550 -0.000 0.000 0.351 61 Y C 0.023 175.886 175.900 -0.061 0.000 0.988 61 Y CA -1.239 56.847 58.100 -0.023 0.000 1.239 61 Y CB 0.917 39.376 38.460 -0.003 0.000 1.128 61 Y HN 0.662 nan 8.280 nan 0.000 0.525 62 I N 6.765 127.037 120.570 -0.497 0.000 2.587 62 I HA 0.167 4.337 4.170 -0.000 0.000 0.284 62 I C -0.207 175.569 176.117 -0.568 0.000 1.134 62 I CA 0.656 61.675 61.300 -0.468 0.000 1.410 62 I CB -0.025 37.783 38.000 -0.321 0.000 1.392 62 I HN 0.648 nan 8.210 nan 0.000 0.545 63 T N 5.464 119.821 114.554 -0.327 0.000 2.949 63 T HA 0.253 4.603 4.350 -0.000 0.000 0.287 63 T C 0.795 175.429 174.700 -0.110 0.000 1.034 63 T CA -0.300 61.681 62.100 -0.198 0.000 1.018 63 T CB 1.636 70.480 68.868 -0.039 0.000 1.135 63 T HN 0.648 nan 8.240 nan 0.000 0.532 64 E N 1.903 122.066 120.200 -0.062 0.000 2.012 64 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 64 E C 2.021 178.617 176.600 -0.006 0.000 1.007 64 E CA 2.010 58.387 56.400 -0.038 0.000 0.816 64 E CB -0.360 29.328 29.700 -0.019 0.000 0.762 64 E HN 0.653 nan 8.360 nan 0.000 0.451 65 N N 0.875 119.592 118.700 0.030 0.000 2.242 65 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 65 N C 1.320 176.914 175.510 0.141 0.000 1.005 65 N CA 1.693 54.788 53.050 0.075 0.000 0.877 65 N CB -0.769 37.776 38.487 0.096 0.000 0.983 65 N HN 0.469 nan 8.380 nan 0.000 0.439 66 M N -1.565 118.122 119.600 0.145 0.000 2.989 66 M HA 0.379 4.859 4.480 -0.000 0.000 0.307 66 M C 0.248 176.607 176.300 0.098 0.000 1.224 66 M CA -0.399 55.090 55.300 0.316 0.000 0.984 66 M CB 0.819 33.576 32.600 0.262 0.000 1.264 66 M HN -0.272 nan 8.290 nan 0.000 0.525 67 V N 1.255 121.149 119.914 -0.033 0.000 2.261 67 V HA 0.003 4.123 4.120 -0.000 0.000 0.235 67 V C 2.563 178.588 176.094 -0.116 0.000 1.044 67 V CA 2.380 64.632 62.300 -0.080 0.000 1.007 67 V CB -1.156 30.621 31.823 -0.076 0.000 0.647 67 V HN 0.753 nan 8.190 nan 0.000 0.462 68 G N 0.354 109.032 108.800 -0.203 0.000 2.657 68 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.224 68 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.224 68 G C 0.694 175.513 174.900 -0.135 0.000 1.086 68 G CA 0.934 45.919 45.100 -0.193 0.000 0.730 68 G HN 0.603 nan 8.290 nan 0.000 0.602 69 H N 0.066 119.207 119.070 0.118 0.000 2.660 69 H HA 0.301 4.857 4.556 0.000 0.000 0.374 69 H C 0.546 175.981 175.328 0.178 0.000 1.291 69 H CA 0.003 56.166 56.048 0.191 0.000 1.437 69 H CB 0.587 30.584 29.762 0.392 0.000 1.509 69 H HN 0.053 nan 8.280 nan 0.000 0.614 70 K N 0.816 121.432 120.400 0.359 0.000 2.148 70 K HA 0.213 4.533 4.320 -0.000 0.000 0.239 70 K C 1.770 178.552 176.600 0.303 0.000 1.018 70 K CA -0.754 55.684 56.287 0.251 0.000 0.923 70 K CB 1.047 33.663 32.500 0.194 0.000 1.117 70 K HN 0.380 nan 8.250 nan 0.000 0.477 71 L N 0.627 121.974 121.223 0.208 0.000 2.023 71 L HA -0.098 4.242 4.340 -0.000 0.000 0.205 71 L C 2.317 179.357 176.870 0.284 0.000 1.073 71 L CA 1.724 56.680 54.840 0.193 0.000 0.745 71 L CB -0.747 41.386 42.059 0.124 0.000 0.900 71 L HN 0.926 nan 8.230 nan 0.000 0.435 72 G N -0.332 108.591 108.800 0.205 0.000 2.507 72 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.221 72 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.221 72 G C 1.314 176.294 174.900 0.134 0.000 1.119 72 G CA 0.710 45.902 45.100 0.153 0.000 0.751 72 G HN 0.453 nan 8.290 nan 0.000 0.574 73 E N -0.626 119.668 120.200 0.155 0.000 2.396 73 E HA -0.089 4.261 4.350 -0.000 0.000 0.200 73 E C 1.249 177.619 176.600 -0.382 0.000 1.023 73 E CA 0.558 56.892 56.400 -0.111 0.000 0.857 73 E CB -0.138 29.439 29.700 -0.205 0.000 0.775 73 E HN 0.647 nan 8.360 nan 0.000 0.525 74 F N -0.927 119.019 119.950 -0.006 0.000 2.746 74 F HA 0.306 4.833 4.527 -0.000 0.000 0.313 74 F C 0.838 176.640 175.800 0.002 0.000 1.095 74 F CA -0.309 57.689 58.000 -0.004 0.000 1.224 74 F CB 0.745 39.751 39.000 0.010 0.000 1.060 74 F HN -0.200 nan 8.300 nan 0.000 0.584 75 A N 2.678 125.591 122.820 0.156 0.000 2.937 75 A HA 0.460 4.780 4.320 -0.000 0.000 0.338 75 A C -2.418 175.179 177.584 0.022 0.000 1.273 75 A CA -1.444 50.641 52.037 0.080 0.000 0.937 75 A CB -0.779 18.270 19.000 0.082 0.000 1.133 75 A HN -0.124 nan 8.150 nan 0.000 0.491 76 P HA 0.024 nan 4.420 nan 0.000 0.264 76 P C 0.827 178.110 177.300 -0.029 0.000 1.193 76 P CA 0.480 63.565 63.100 -0.024 0.000 0.763 76 P CB 1.036 32.719 31.700 -0.028 0.000 0.810 77 T N 3.185 117.722 114.554 -0.029 0.000 2.668 77 T HA -0.073 4.277 4.350 -0.000 0.000 0.262 77 T C 1.074 175.755 174.700 -0.031 0.000 1.045 77 T CA 1.242 63.320 62.100 -0.038 0.000 1.152 77 T CB -0.094 68.760 68.868 -0.025 0.000 0.864 77 T HN 0.488 nan 8.240 nan 0.000 0.419 78 R N 0.726 121.220 120.500 -0.010 0.000 2.541 78 R HA 0.568 4.908 4.340 -0.000 0.000 0.254 78 R C -0.467 175.846 176.300 0.021 0.000 1.130 78 R CA -0.356 55.749 56.100 0.007 0.000 1.152 78 R CB 0.521 30.839 30.300 0.030 0.000 1.222 78 R HN 0.038 nan 8.270 nan 0.000 0.579 79 T N 0.630 115.204 114.554 0.033 0.000 2.841 79 T HA 0.294 4.644 4.350 -0.000 0.000 0.285 79 T C -1.570 173.171 174.700 0.069 0.000 0.991 79 T CA -0.555 61.568 62.100 0.037 0.000 0.966 79 T CB 0.657 69.524 68.868 -0.000 0.000 0.962 79 T HN 0.362 nan 8.240 nan 0.000 0.438 80 Y N 2.082 122.370 120.300 -0.019 0.000 2.487 80 Y HA 0.455 5.005 4.550 0.000 0.000 0.337 80 Y C 0.839 176.731 175.900 -0.013 0.000 1.076 80 Y CA -1.582 56.509 58.100 -0.016 0.000 1.115 80 Y CB 1.230 39.679 38.460 -0.018 0.000 1.235 80 Y HN 0.580 nan 8.280 nan 0.000 0.468 81 R N 3.058 122.792 120.500 -1.277 0.000 4.362 81 R HA 0.113 4.453 4.340 -0.000 0.000 0.180 81 R C -0.579 175.594 176.300 -0.212 0.000 0.910 81 R CA 1.246 56.883 56.100 -0.772 0.000 0.949 81 R CB -1.338 28.373 30.300 -0.981 0.000 1.007 81 R HN 0.897 nan 8.270 nan 0.000 0.402 82 G N 0.000 108.760 108.800 -0.066 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