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 2qnh_1_t DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 3 R N -1.963 118.532 120.500 -0.007 0.000 4.015 3 R HA 0.265 4.605 4.340 -0.000 0.000 0.436 3 R C -0.444 175.856 176.300 0.001 0.000 0.243 3 R CA 0.691 56.790 56.100 -0.002 0.000 1.380 3 R CB -1.834 28.473 30.300 0.011 0.000 1.148 3 R HN 0.724 nan 8.270 nan 0.000 0.490 4 S N -0.506 115.195 115.700 0.001 0.000 2.851 4 S HA 0.731 5.201 4.470 -0.000 0.000 0.313 4 S C -1.269 173.339 174.600 0.014 0.000 1.163 4 S CA -0.343 57.859 58.200 0.003 0.000 0.850 4 S CB 1.034 64.229 63.200 -0.008 0.000 1.245 4 S HN 0.595 nan 8.310 nan 0.000 0.558 5 L N 2.092 123.324 121.223 0.015 0.000 3.271 5 L HA -0.148 4.192 4.340 -0.000 0.000 0.625 5 L C 0.724 177.613 176.870 0.031 0.000 1.016 5 L CA 0.411 55.267 54.840 0.027 0.000 1.256 5 L CB -1.398 40.686 42.059 0.040 0.000 1.457 5 L HN 0.882 nan 8.230 nan 0.000 0.754 6 K N 3.581 123.996 120.400 0.025 0.000 1.965 6 K HA -0.100 4.220 4.320 -0.000 0.000 0.220 6 K C 1.539 178.155 176.600 0.025 0.000 1.046 6 K CA 1.503 57.803 56.287 0.022 0.000 0.974 6 K CB -0.091 32.419 32.500 0.017 0.000 0.738 6 K HN 0.452 nan 8.250 nan 0.000 0.444 7 K N 0.532 120.946 120.400 0.024 0.000 2.260 7 K HA 0.098 4.418 4.320 -0.000 0.000 0.191 7 K C 1.301 177.920 176.600 0.032 0.000 1.076 7 K CA 0.817 57.117 56.287 0.023 0.000 1.077 7 K CB -1.086 31.425 32.500 0.018 0.000 1.423 7 K HN 0.356 nan 8.250 nan 0.000 0.462 8 G N 2.121 110.941 108.800 0.033 0.000 2.298 8 G HA2 0.203 4.163 3.960 -0.000 0.000 0.284 8 G HA3 0.203 4.163 3.960 -0.000 0.000 0.284 8 G C 0.938 175.879 174.900 0.069 0.000 1.013 8 G CA -0.136 44.989 45.100 0.043 0.000 1.365 8 G HN 0.077 nan 8.290 nan 0.000 0.415 9 V N 2.735 122.699 119.914 0.083 0.000 2.320 9 V HA 0.393 4.513 4.120 -0.000 0.000 0.219 9 V C 0.349 176.586 176.094 0.239 0.000 1.055 9 V CA 0.825 63.201 62.300 0.127 0.000 1.054 9 V CB -0.473 31.419 31.823 0.115 0.000 0.671 9 V HN 0.577 nan 8.190 nan 0.000 0.474 10 F N 0.827 120.791 119.950 0.024 0.000 3.055 10 F HA 0.560 5.087 4.527 -0.000 0.000 0.358 10 F C -0.714 175.109 175.800 0.038 0.000 1.262 10 F CA -0.854 57.165 58.000 0.031 0.000 1.172 10 F CB 1.122 40.141 39.000 0.032 0.000 1.503 10 F HN 0.123 nan 8.300 nan 0.000 0.621 11 V N 1.270 120.967 119.914 -0.362 0.000 3.084 11 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 11 V C -0.936 174.959 176.094 -0.332 0.000 1.311 11 V CA -0.457 61.675 62.300 -0.280 0.000 1.062 11 V CB 1.551 33.311 31.823 -0.105 0.000 1.113 11 V HN 0.580 nan 8.190 nan 0.000 0.468 12 D N -1.421 118.897 120.400 -0.136 0.000 2.466 12 D HA 0.459 5.099 4.640 -0.000 0.000 0.271 12 D C 0.002 176.295 176.300 -0.012 0.000 1.193 12 D CA 0.403 54.389 54.000 -0.024 0.000 1.103 12 D CB 1.289 42.170 40.800 0.134 0.000 1.184 12 D HN 0.764 nan 8.370 nan 0.000 0.593 13 D N -2.800 117.628 120.400 0.048 0.000 2.618 13 D HA 0.031 4.671 4.640 -0.000 0.000 0.278 13 D C 1.725 177.983 176.300 -0.069 0.000 1.203 13 D CA 0.297 54.251 54.000 -0.076 0.000 1.073 13 D CB -0.318 40.355 40.800 -0.212 0.000 1.632 13 D HN 0.306 nan 8.370 nan 0.000 0.473 14 H N 1.452 120.560 119.070 0.064 0.000 2.321 14 H HA -0.024 4.532 4.556 -0.000 0.000 0.300 14 H C 1.976 177.335 175.328 0.051 0.000 1.087 14 H CA 0.890 56.985 56.048 0.078 0.000 1.319 14 H CB -0.338 29.516 29.762 0.153 0.000 1.379 14 H HN -0.013 nan 8.280 nan 0.000 0.501 15 L N 0.118 121.460 121.223 0.199 0.000 2.089 15 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 15 L C 2.359 179.248 176.870 0.032 0.000 1.079 15 L CA 1.135 56.019 54.840 0.073 0.000 0.758 15 L CB -0.984 41.096 42.059 0.035 0.000 0.891 15 L HN 0.283 nan 8.230 nan 0.000 0.433 16 L N -0.436 120.800 121.223 0.023 0.000 2.043 16 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 16 L C 2.454 179.324 176.870 -0.000 0.000 1.075 16 L CA 1.955 56.793 54.840 -0.002 0.000 0.752 16 L CB -0.701 41.349 42.059 -0.016 0.000 0.891 16 L HN 0.488 nan 8.230 nan 0.000 0.432 17 E N -0.583 119.626 120.200 0.016 0.000 2.001 17 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 17 E C 2.126 178.739 176.600 0.021 0.000 0.994 17 E CA 0.995 57.406 56.400 0.018 0.000 0.815 17 E CB -0.050 29.669 29.700 0.032 0.000 0.770 17 E HN 0.281 nan 8.360 nan 0.000 0.453 18 K N 0.648 121.072 120.400 0.040 0.000 2.049 18 K HA -0.231 4.089 4.320 -0.000 0.000 0.219 18 K C 2.016 178.625 176.600 0.015 0.000 1.056 18 K CA 1.585 57.894 56.287 0.036 0.000 0.946 18 K CB -1.219 31.303 32.500 0.038 0.000 0.723 18 K HN 0.218 nan 8.250 nan 0.000 0.453 19 V N 0.765 120.674 119.914 -0.008 0.000 2.214 19 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 19 V C 2.047 178.103 176.094 -0.064 0.000 1.047 19 V CA 2.104 64.372 62.300 -0.055 0.000 0.998 19 V CB -0.699 31.086 31.823 -0.064 0.000 0.633 19 V HN 0.405 nan 8.190 nan 0.000 0.446 20 L N 0.840 122.038 121.223 -0.043 0.000 2.113 20 L HA -0.381 3.959 4.340 -0.000 0.000 0.237 20 L C 2.399 179.248 176.870 -0.035 0.000 1.113 20 L CA 3.239 58.057 54.840 -0.036 0.000 0.837 20 L CB -1.368 40.679 42.059 -0.020 0.000 0.929 20 L HN 0.658 nan 8.230 nan 0.000 0.449 21 E N -0.678 119.511 120.200 -0.017 0.000 2.023 21 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 21 E C 2.262 178.856 176.600 -0.009 0.000 1.003 21 E CA 1.718 58.114 56.400 -0.006 0.000 0.809 21 E CB -0.430 29.276 29.700 0.010 0.000 0.755 21 E HN 0.583 nan 8.360 nan 0.000 0.449 22 L N 0.996 122.217 121.223 -0.004 0.000 2.127 22 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 22 L C 1.711 178.546 176.870 -0.060 0.000 1.089 22 L CA 0.682 55.529 54.840 0.013 0.000 0.757 22 L CB -0.228 41.890 42.059 0.098 0.000 0.899 22 L HN 0.105 nan 8.230 nan 0.000 0.434 23 N N -0.767 117.859 118.700 -0.124 0.000 2.714 23 N HA 0.264 5.004 4.740 -0.000 0.000 0.298 23 N C 0.317 175.788 175.510 -0.064 0.000 1.298 23 N CA 0.648 53.624 53.050 -0.123 0.000 1.007 23 N CB 1.015 39.395 38.487 -0.179 0.000 1.318 23 N HN 0.265 nan 8.380 nan 0.000 0.516 24 A N 0.059 122.857 122.820 -0.038 0.000 1.806 24 A HA 0.036 4.356 4.320 -0.000 0.000 0.193 24 A C 1.104 178.681 177.584 -0.011 0.000 1.883 24 A CA -0.064 51.959 52.037 -0.023 0.000 1.434 24 A CB 0.215 19.203 19.000 -0.020 0.000 1.505 24 A HN 0.152 nan 8.150 nan 0.000 0.364 25 K N 0.957 121.355 120.400 -0.004 0.000 2.537 25 K HA 0.437 4.757 4.320 -0.000 0.000 0.206 25 K C 0.181 176.788 176.600 0.012 0.000 1.041 25 K CA 0.572 56.861 56.287 0.004 0.000 1.090 25 K CB -0.282 32.222 32.500 0.007 0.000 0.833 25 K HN 1.539 nan 8.250 nan 0.000 0.493 26 G N 1.677 110.484 108.800 0.013 0.000 3.233 26 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 26 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 26 G C 0.060 174.994 174.900 0.058 0.000 1.153 26 G CA -0.275 44.840 45.100 0.026 0.000 0.853 26 G HN 0.122 nan 8.290 nan 0.000 0.582 27 E N 1.173 121.419 120.200 0.076 0.000 2.068 27 E HA -0.300 4.050 4.350 -0.000 0.000 0.207 27 E C 2.108 178.821 176.600 0.188 0.000 1.032 27 E CA 1.973 58.477 56.400 0.174 0.000 0.839 27 E CB -0.112 29.682 29.700 0.156 0.000 0.758 27 E HN 0.773 nan 8.360 nan 0.000 0.457 28 K N -1.235 119.215 120.400 0.083 0.000 8.153 28 K HA -0.315 4.005 4.320 -0.000 0.000 0.389 28 K C 0.599 177.195 176.600 -0.007 0.000 0.556 28 K CA 2.372 58.682 56.287 0.038 0.000 1.356 28 K CB -0.767 31.757 32.500 0.040 0.000 0.798 28 K HN 0.002 nan 8.250 nan 0.000 1.027 29 R N 0.337 120.821 120.500 -0.026 0.000 3.055 29 R HA 0.709 5.049 4.340 -0.000 0.000 0.231 29 R C 0.055 176.203 176.300 -0.254 0.000 1.443 29 R CA -0.814 55.225 56.100 -0.102 0.000 1.063 29 R CB 0.469 30.734 30.300 -0.058 0.000 1.514 29 R HN 0.243 nan 8.270 nan 0.000 0.510 30 L N -0.399 120.688 121.223 -0.226 0.000 2.293 30 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 30 L C -0.389 176.404 176.870 -0.129 0.000 1.029 30 L CA -0.944 53.733 54.840 -0.272 0.000 0.897 30 L CB 0.700 42.624 42.059 -0.226 0.000 1.497 30 L HN 0.386 nan 8.230 nan 0.000 0.495 31 I N -1.381 119.130 120.570 -0.097 0.000 3.600 31 I HA 0.525 4.695 4.170 -0.000 0.000 0.302 31 I C -1.176 174.899 176.117 -0.070 0.000 1.175 31 I CA -0.664 60.600 61.300 -0.060 0.000 1.059 31 I CB 1.242 39.225 38.000 -0.028 0.000 1.359 31 I HN 0.465 nan 8.210 nan 0.000 0.468 32 K N 0.076 120.437 120.400 -0.065 0.000 2.532 32 K HA 0.759 5.079 4.320 -0.000 0.000 0.265 32 K C -1.638 174.893 176.600 -0.115 0.000 0.948 32 K CA -0.378 55.873 56.287 -0.060 0.000 0.842 32 K CB 2.162 34.645 32.500 -0.029 0.000 1.392 32 K HN 0.611 nan 8.250 nan 0.000 0.436 33 T N 1.090 115.568 114.554 -0.126 0.000 2.896 33 T HA 0.633 4.983 4.350 -0.000 0.000 0.297 33 T C -0.067 174.505 174.700 -0.213 0.000 1.108 33 T CA -0.791 61.057 62.100 -0.419 0.000 1.004 33 T CB 0.583 69.129 68.868 -0.535 0.000 1.159 33 T HN 0.621 nan 8.240 nan 0.000 0.499 34 W N 0.692 122.050 121.300 0.097 0.000 2.241 34 W HA 0.450 5.110 4.660 -0.000 0.000 0.642 34 W C 0.691 177.295 176.519 0.141 0.000 1.706 34 W CA -0.634 56.789 57.345 0.129 0.000 0.954 34 W CB -1.492 28.002 29.460 0.057 0.000 3.388 34 W HN 0.482 nan 8.180 nan 0.000 0.722 35 S N 2.190 118.399 115.700 0.847 0.000 2.614 35 S HA 0.023 4.493 4.470 -0.000 0.000 0.251 35 S C 0.513 175.338 174.600 0.374 0.000 1.388 35 S CA -0.180 58.331 58.200 0.518 0.000 0.973 35 S CB 0.062 63.509 63.200 0.412 0.000 0.926 35 S HN 0.236 nan 8.310 nan 0.000 0.580 36 R N 0.701 121.352 120.500 0.252 0.000 2.923 36 R HA 0.680 5.020 4.340 -0.000 0.000 0.252 36 R C -0.796 175.630 176.300 0.210 0.000 1.130 36 R CA -0.851 55.358 56.100 0.182 0.000 1.043 36 R CB 0.296 30.670 30.300 0.123 0.000 1.205 36 R HN 0.668 nan 8.270 nan 0.000 0.495 37 R N -0.294 120.321 120.500 0.192 0.000 8.333 37 R HA -0.040 4.300 4.340 -0.000 0.000 0.275 37 R C -1.590 174.855 176.300 0.243 0.000 0.824 37 R CA 0.125 56.392 56.100 0.278 0.000 2.035 37 R CB -1.251 29.306 30.300 0.428 0.000 1.373 37 R HN 1.023 nan 8.270 nan 0.000 1.009 38 S N -0.505 115.360 115.700 0.275 0.000 2.899 38 S HA -0.008 4.462 4.470 -0.000 0.000 0.249 38 S C -0.064 174.621 174.600 0.141 0.000 0.652 38 S CA -0.168 58.146 58.200 0.191 0.000 1.024 38 S CB 0.504 63.730 63.200 0.043 0.000 1.275 38 S HN 0.860 nan 8.310 nan 0.000 0.563 39 T N 0.483 115.113 114.554 0.127 0.000 2.729 39 T HA 0.812 5.162 4.350 -0.000 0.000 0.298 39 T C 0.458 175.181 174.700 0.039 0.000 1.013 39 T CA -0.458 61.693 62.100 0.084 0.000 0.957 39 T CB 0.211 69.131 68.868 0.086 0.000 1.130 39 T HN 1.075 nan 8.240 nan 0.000 0.526 40 I N -1.599 118.983 120.570 0.019 0.000 2.647 40 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 40 I C -1.195 174.908 176.117 -0.025 0.000 1.078 40 I CA -1.758 59.534 61.300 -0.012 0.000 1.048 40 I CB 2.505 40.483 38.000 -0.038 0.000 1.239 40 I HN 0.595 nan 8.210 nan 0.000 0.421 41 V N 1.690 121.585 119.914 -0.031 0.000 2.482 41 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 41 V C -2.309 173.757 176.094 -0.046 0.000 1.026 41 V CA -1.890 60.387 62.300 -0.038 0.000 0.856 41 V CB 1.137 32.942 31.823 -0.029 0.000 1.001 41 V HN 0.634 nan 8.190 nan 0.000 0.424 42 P HA -0.170 nan 4.420 nan 0.000 0.231 42 P C 0.973 178.241 177.300 -0.053 0.000 1.150 42 P CA 1.189 64.257 63.100 -0.053 0.000 0.769 42 P CB -0.074 31.592 31.700 -0.055 0.000 0.785 43 E N -0.541 119.624 120.200 -0.058 0.000 2.520 43 E HA -0.078 4.272 4.350 -0.000 0.000 0.201 43 E C 1.036 177.568 176.600 -0.112 0.000 1.122 43 E CA 0.628 56.981 56.400 -0.078 0.000 0.896 43 E CB -0.466 29.192 29.700 -0.071 0.000 0.891 43 E HN 0.370 nan 8.360 nan 0.000 0.533 44 M N -1.387 118.169 119.600 -0.074 0.000 4.752 44 M HA 0.163 4.643 4.480 -0.000 0.000 0.582 44 M C -0.974 175.354 176.300 0.048 0.000 2.135 44 M CA -0.826 54.448 55.300 -0.043 0.000 0.515 44 M CB -0.611 31.981 32.600 -0.013 0.000 1.472 44 M HN -0.252 nan 8.290 nan 0.000 0.624 45 V N 1.579 121.508 119.914 0.026 0.000 2.673 45 V HA 0.525 4.645 4.120 -0.000 0.000 0.303 45 V C 1.801 177.964 176.094 0.115 0.000 1.046 45 V CA 1.129 63.452 62.300 0.039 0.000 1.126 45 V CB -0.055 31.768 31.823 0.000 0.000 0.934 45 V HN 0.957 nan 8.190 nan 0.000 0.487 46 G N 2.305 111.191 108.800 0.144 0.000 2.300 46 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 46 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 46 G C 0.650 175.659 174.900 0.182 0.000 0.980 46 G CA 0.853 46.106 45.100 0.256 0.000 0.635 46 G HN 1.030 nan 8.290 nan 0.000 0.552 47 H N 1.242 120.345 119.070 0.055 0.000 2.588 47 H HA 0.536 5.092 4.556 -0.000 0.000 0.223 47 H C 0.572 175.904 175.328 0.007 0.000 1.804 47 H CA 0.991 57.052 56.048 0.021 0.000 1.269 47 H CB -0.095 29.672 29.762 0.009 0.000 1.670 47 H HN 0.295 nan 8.280 nan 0.000 0.539 48 T N 1.978 116.563 114.554 0.052 0.000 2.855 48 T HA 0.582 4.932 4.350 -0.000 0.000 0.275 48 T C 0.322 175.013 174.700 -0.016 0.000 1.022 48 T CA -0.276 61.848 62.100 0.040 0.000 0.977 48 T CB 0.761 69.662 68.868 0.055 0.000 1.559 48 T HN 0.493 nan 8.240 nan 0.000 0.600 49 I N -1.827 118.735 120.570 -0.014 0.000 3.486 49 I HA 0.819 4.989 4.170 -0.000 0.000 0.316 49 I C -0.754 175.355 176.117 -0.014 0.000 1.230 49 I CA -1.315 59.961 61.300 -0.039 0.000 0.948 49 I CB 0.763 38.727 38.000 -0.060 0.000 1.340 49 I HN 0.723 nan 8.210 nan 0.000 0.474 50 A N 0.606 123.425 122.820 -0.002 0.000 2.263 50 A HA 0.799 5.119 4.320 -0.000 0.000 0.318 50 A C -0.531 177.135 177.584 0.137 0.000 1.111 50 A CA -0.452 51.641 52.037 0.093 0.000 0.901 50 A CB 1.284 20.362 19.000 0.130 0.000 1.280 50 A HN 0.692 nan 8.150 nan 0.000 0.503 51 V N 0.602 120.640 119.914 0.207 0.000 2.570 51 V HA 0.079 4.199 4.120 -0.000 0.000 0.271 51 V C -0.784 175.387 176.094 0.129 0.000 1.005 51 V CA -0.263 62.117 62.300 0.133 0.000 1.111 51 V CB -0.200 31.675 31.823 0.087 0.000 1.259 51 V HN 0.744 nan 8.190 nan 0.000 0.571 52 Y N 4.335 124.642 120.300 0.012 0.000 2.813 52 Y HA -0.067 4.483 4.550 -0.000 0.000 0.394 52 Y C 1.151 177.034 175.900 -0.028 0.000 1.407 52 Y CA 0.638 58.644 58.100 -0.157 0.000 1.878 52 Y CB -0.050 38.247 38.460 -0.271 0.000 1.310 52 Y HN 0.754 nan 8.280 nan 0.000 0.470 53 N N 3.474 121.935 118.700 -0.398 0.000 2.327 53 N HA 0.075 4.815 4.740 -0.000 0.000 0.257 53 N C 1.448 176.578 175.510 -0.633 0.000 1.281 53 N CA 0.381 53.222 53.050 -0.348 0.000 0.942 53 N CB 0.783 39.162 38.487 -0.181 0.000 1.199 53 N HN 0.737 nan 8.380 nan 0.000 0.532 54 G N 0.988 109.588 108.800 -0.333 0.000 2.783 54 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.225 54 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.225 54 G C 1.336 176.024 174.900 -0.353 0.000 1.191 54 G CA 2.052 46.993 45.100 -0.264 0.000 0.774 54 G HN 0.780 nan 8.290 nan 0.000 0.632 55 K N -0.461 119.770 120.400 -0.282 0.000 1.975 55 K HA 0.250 4.570 4.320 -0.000 0.000 0.217 55 K C 1.438 177.863 176.600 -0.292 0.000 1.037 55 K CA 1.040 57.210 56.287 -0.195 0.000 0.971 55 K CB -0.137 32.304 32.500 -0.099 0.000 0.749 55 K HN 0.438 nan 8.250 nan 0.000 0.444 56 Q N -1.173 118.468 119.800 -0.265 0.000 2.814 56 Q HA 0.231 4.571 4.340 -0.000 0.000 0.322 56 Q C -0.991 174.954 176.000 -0.092 0.000 0.888 56 Q CA -0.908 54.818 55.803 -0.129 0.000 0.768 56 Q CB 1.394 30.179 28.738 0.078 0.000 1.443 56 Q HN 0.306 nan 8.270 nan 0.000 0.497 57 H N 0.212 119.367 119.070 0.142 0.000 3.044 57 H HA 0.062 4.618 4.556 -0.000 0.000 0.356 57 H C 0.034 175.387 175.328 0.043 0.000 1.134 57 H CA 1.110 57.222 56.048 0.107 0.000 1.387 57 H CB 0.426 30.251 29.762 0.105 0.000 1.325 57 H HN 0.376 nan 8.280 nan 0.000 0.609 58 V N -0.303 119.729 119.914 0.196 0.000 3.829 58 V HA 0.195 4.315 4.120 -0.000 0.000 0.409 58 V C -2.707 173.448 176.094 0.102 0.000 1.319 58 V CA -1.394 60.970 62.300 0.107 0.000 1.906 58 V CB 0.777 32.636 31.823 0.061 0.000 0.812 58 V HN 0.499 nan 8.190 nan 0.000 0.520 59 P HA 0.622 nan 4.420 nan 0.000 0.274 59 P C -0.425 176.926 177.300 0.084 0.000 1.231 59 P CA 0.030 63.171 63.100 0.067 0.000 0.790 59 P CB 2.277 33.983 31.700 0.010 0.000 0.951 60 V N -1.329 118.659 119.914 0.123 0.000 3.087 60 V HA 0.222 4.342 4.120 -0.000 0.000 0.306 60 V C 1.025 177.259 176.094 0.233 0.000 1.187 60 V CA -0.951 61.471 62.300 0.204 0.000 0.999 60 V CB 1.323 33.380 31.823 0.390 0.000 1.049 60 V HN 0.565 nan 8.190 nan 0.000 0.431 61 Y N 1.925 122.301 120.300 0.127 0.000 2.617 61 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 61 Y C 1.774 177.719 175.900 0.075 0.000 1.162 61 Y CA 1.341 59.496 58.100 0.091 0.000 1.399 61 Y CB 0.087 38.606 38.460 0.098 0.000 0.962 61 Y HN 0.673 nan 8.280 nan 0.000 0.576 62 I N 2.484 123.207 120.570 0.256 0.000 6.313 62 I HA -0.353 3.817 4.170 -0.000 0.000 0.126 62 I C 0.224 176.322 176.117 -0.031 0.000 1.598 62 I CA 0.552 61.883 61.300 0.051 0.000 2.457 62 I CB -0.915 37.114 38.000 0.048 0.000 3.027 62 I HN 0.268 nan 8.210 nan 0.000 0.280 63 T N 0.056 114.574 114.554 -0.061 0.000 2.791 63 T HA -0.018 4.332 4.350 -0.000 0.000 0.323 63 T C 0.959 175.567 174.700 -0.154 0.000 1.082 63 T CA 0.366 62.395 62.100 -0.119 0.000 1.084 63 T CB 1.498 70.333 68.868 -0.055 0.000 0.992 63 T HN 0.659 nan 8.240 nan 0.000 0.547 64 E N 1.772 121.897 120.200 -0.125 0.000 2.012 64 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 64 E C 2.130 178.655 176.600 -0.125 0.000 0.977 64 E CA 1.027 57.356 56.400 -0.118 0.000 0.832 64 E CB -0.233 29.411 29.700 -0.093 0.000 0.790 64 E HN 0.858 nan 8.360 nan 0.000 0.466 65 N N 0.969 119.615 118.700 -0.090 0.000 1.361 65 N HA -0.407 4.333 4.740 -0.000 0.000 0.107 65 N C 1.552 177.000 175.510 -0.103 0.000 0.259 65 N CA 3.257 56.270 53.050 -0.063 0.000 0.996 65 N CB -1.507 36.978 38.487 -0.004 0.000 0.596 65 N HN 0.409 nan 8.380 nan 0.000 1.370 66 M N 0.887 120.424 119.600 -0.106 0.000 2.521 66 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 66 M C 1.621 177.576 176.300 -0.576 0.000 1.068 66 M CA 1.514 56.702 55.300 -0.186 0.000 1.060 66 M CB -0.316 32.268 32.600 -0.027 0.000 1.398 66 M HN 0.300 nan 8.290 nan 0.000 0.473 67 V N -1.377 118.349 119.914 -0.314 0.000 0.651 67 V HA -0.358 3.762 4.120 -0.000 0.000 0.092 67 V C 1.187 177.152 176.094 -0.215 0.000 1.306 67 V CA 1.928 64.073 62.300 -0.258 0.000 3.223 67 V CB -1.961 29.686 31.823 -0.292 0.000 0.459 67 V HN 0.647 nan 8.190 nan 0.000 0.455 68 G N -0.154 108.495 108.800 -0.251 0.000 5.077 68 G HA2 0.534 4.494 3.960 -0.000 0.000 0.230 68 G HA3 0.534 4.494 3.960 -0.000 0.000 0.230 68 G C -0.408 174.466 174.900 -0.044 0.000 0.924 68 G CA -0.042 44.986 45.100 -0.120 0.000 0.770 68 G HN 0.790 nan 8.290 nan 0.000 0.512 69 H N 0.602 119.648 119.070 -0.041 0.000 2.639 69 H HA 0.238 4.794 4.556 -0.000 0.000 0.373 69 H C 0.971 176.285 175.328 -0.023 0.000 1.372 69 H CA -0.295 55.736 56.048 -0.028 0.000 1.448 69 H CB 1.232 30.974 29.762 -0.033 0.000 1.544 69 H HN -0.066 nan 8.280 nan 0.000 0.615 70 K N 0.640 121.123 120.400 0.140 0.000 2.558 70 K HA -0.090 4.230 4.320 -0.000 0.000 0.276 70 K C 1.017 177.653 176.600 0.060 0.000 1.098 70 K CA 0.118 56.453 56.287 0.081 0.000 0.881 70 K CB 0.068 32.601 32.500 0.055 0.000 1.074 70 K HN 0.379 nan 8.250 nan 0.000 0.487 71 L N 0.250 121.512 121.223 0.065 0.000 2.672 71 L HA 0.135 4.475 4.340 -0.000 0.000 0.236 71 L C 1.644 178.564 176.870 0.084 0.000 1.092 71 L CA 1.372 56.250 54.840 0.064 0.000 0.887 71 L CB -0.842 41.263 42.059 0.077 0.000 1.168 71 L HN 0.720 nan 8.230 nan 0.000 0.502 72 G N 0.853 109.697 108.800 0.073 0.000 2.491 72 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 72 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 72 G C 1.146 176.111 174.900 0.108 0.000 1.180 72 G CA 1.153 46.295 45.100 0.070 0.000 0.774 72 G HN 0.457 nan 8.290 nan 0.000 0.562 73 E N -0.062 120.224 120.200 0.143 0.000 2.082 73 E HA -0.183 4.167 4.350 -0.000 0.000 0.215 73 E C 1.796 178.643 176.600 0.412 0.000 1.048 73 E CA 1.726 58.290 56.400 0.273 0.000 0.869 73 E CB -0.350 29.558 29.700 0.346 0.000 0.773 73 E HN 0.451 nan 8.360 nan 0.000 0.466 74 F N -1.056 118.907 119.950 0.022 0.000 2.660 74 F HA 0.398 4.925 4.527 -0.000 0.000 0.302 74 F C 0.244 176.055 175.800 0.019 0.000 1.103 74 F CA -0.288 57.725 58.000 0.022 0.000 1.340 74 F CB 0.217 39.237 39.000 0.034 0.000 1.048 74 F HN -0.106 nan 8.300 nan 0.000 0.551 75 A N 1.879 124.801 122.820 0.170 0.000 3.064 75 A HA 0.615 4.935 4.320 -0.000 0.000 0.339 75 A C -2.412 175.202 177.584 0.049 0.000 1.078 75 A CA -0.841 51.255 52.037 0.098 0.000 0.869 75 A CB -0.378 18.677 19.000 0.093 0.000 1.067 75 A HN 0.005 nan 8.150 nan 0.000 0.480 76 P HA 0.856 nan 4.420 nan 0.000 0.290 76 P C -0.793 176.494 177.300 -0.022 0.000 1.307 76 P CA -0.485 62.609 63.100 -0.010 0.000 0.948 76 P CB 2.330 34.010 31.700 -0.034 0.000 1.312 77 T N -0.868 113.667 114.554 -0.032 0.000 2.977 77 T HA 0.649 4.999 4.350 -0.000 0.000 0.345 77 T C -1.198 173.483 174.700 -0.031 0.000 1.562 77 T CA -0.368 61.711 62.100 -0.035 0.000 1.090 77 T CB 0.909 69.750 68.868 -0.045 0.000 1.383 77 T HN 0.760 nan 8.240 nan 0.000 0.484 78 R N 0.018 120.505 120.500 -0.021 0.000 3.585 78 R HA 0.283 4.623 4.340 -0.000 0.000 0.254 78 R C -1.327 174.986 176.300 0.022 0.000 0.845 78 R CA -0.371 55.727 56.100 -0.004 0.000 0.762 78 R CB -0.260 30.036 30.300 -0.007 0.000 1.536 78 R HN 0.712 nan 8.270 nan 0.000 0.473 79 T N -1.095 113.488 114.554 0.049 0.000 2.910 79 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 79 T C -1.517 173.301 174.700 0.197 0.000 0.989 79 T CA -0.085 62.067 62.100 0.087 0.000 0.968 79 T CB 0.937 69.842 68.868 0.061 0.000 1.135 79 T HN 0.376 nan 8.240 nan 0.000 0.562 80 Y N 0.421 120.716 120.300 -0.008 0.000 2.810 80 Y HA 0.464 5.014 4.550 -0.000 0.000 0.355 80 Y C -0.760 175.136 175.900 -0.007 0.000 1.211 80 Y CA -0.780 57.316 58.100 -0.008 0.000 1.112 80 Y CB 0.621 39.075 38.460 -0.010 0.000 1.383 80 Y HN 1.021 nan 8.280 nan 0.000 0.458 81 R N 0.000 120.038 120.500 -0.771 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.775 56.100 -0.543 0.000 0.921 81 R CB 0.000 30.134 30.300 -0.277 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535