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 3d54_1_J DATA FIRST_RESID 1 DATA SEQUENCE MPLFKFAIDV QYRSNVRDPR GETIERVLRE EKGLPVKKLR LGKSIHLEVE DATA SEQUENCE AENKEKAYEI VKKACEELLV NPVVEEYEVR EL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 P HA 0.630 nan 4.420 nan 0.000 0.286 2 P C -1.360 175.739 177.300 -0.335 0.000 1.261 2 P CA -0.564 62.411 63.100 -0.207 0.000 0.821 2 P CB 1.500 33.060 31.700 -0.233 0.000 1.013 3 L N 2.575 123.523 121.223 -0.459 0.000 2.322 3 L HA 0.433 4.773 4.340 -0.000 0.000 0.279 3 L C -0.279 176.153 176.870 -0.731 0.000 1.036 3 L CA -0.073 54.540 54.840 -0.378 0.000 0.807 3 L CB 0.475 42.417 42.059 -0.195 0.000 1.226 3 L HN 0.268 nan 8.230 nan 0.000 0.433 4 F N 1.837 121.773 119.950 -0.023 0.000 2.577 4 F HA 0.421 4.948 4.527 -0.000 0.000 0.344 4 F C 0.003 175.639 175.800 -0.274 0.000 1.145 4 F CA -1.023 56.875 58.000 -0.169 0.000 0.996 4 F CB 1.093 40.036 39.000 -0.095 0.000 1.248 4 F HN 0.254 nan 8.300 nan 0.000 0.447 5 K N 3.632 123.912 120.400 -0.200 0.000 2.322 5 K HA 0.523 4.843 4.320 -0.000 0.000 0.283 5 K C -1.153 175.232 176.600 -0.358 0.000 1.042 5 K CA 0.043 56.233 56.287 -0.162 0.000 0.958 5 K CB 0.766 33.195 32.500 -0.117 0.000 0.984 5 K HN 0.324 nan 8.250 nan 0.000 0.473 6 F N 0.463 120.432 119.950 0.033 0.000 2.620 6 F HA 0.596 5.123 4.527 -0.000 0.000 0.320 6 F C -0.460 175.290 175.800 -0.083 0.000 1.069 6 F CA -0.975 57.033 58.000 0.014 0.000 0.953 6 F CB 2.145 41.181 39.000 0.061 0.000 1.322 6 F HN 0.479 nan 8.300 nan 0.000 0.479 7 A N 2.457 125.368 122.820 0.152 0.000 2.476 7 A HA 0.725 5.044 4.320 -0.000 0.000 0.280 7 A C -1.276 176.380 177.584 0.121 0.000 1.081 7 A CA -0.399 51.632 52.037 -0.011 0.000 0.753 7 A CB 0.280 19.122 19.000 -0.263 0.000 1.248 7 A HN 0.638 nan 8.150 nan 0.000 0.424 8 I N 2.300 122.955 120.570 0.142 0.000 2.325 8 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 8 I C -0.238 175.968 176.117 0.148 0.000 1.019 8 I CA -0.312 61.075 61.300 0.145 0.000 1.302 8 I CB 1.323 39.378 38.000 0.091 0.000 1.401 8 I HN 0.565 nan 8.210 nan 0.000 0.485 9 D N 7.137 127.629 120.400 0.154 0.000 2.359 9 D HA 0.284 4.924 4.640 -0.000 0.000 0.230 9 D C -0.837 175.553 176.300 0.149 0.000 1.118 9 D CA -0.214 53.868 54.000 0.136 0.000 0.844 9 D CB 1.551 42.419 40.800 0.115 0.000 1.059 9 D HN 0.147 nan 8.370 nan 0.000 0.493 10 V N 4.038 124.032 119.914 0.133 0.000 2.483 10 V HA 0.403 4.522 4.120 -0.000 0.000 0.295 10 V C 0.192 176.370 176.094 0.141 0.000 1.035 10 V CA -0.685 61.695 62.300 0.133 0.000 0.896 10 V CB 1.746 33.621 31.823 0.087 0.000 0.986 10 V HN 0.495 nan 8.190 nan 0.000 0.447 11 Q N 1.712 121.600 119.800 0.147 0.000 2.456 11 Q HA 0.479 4.818 4.340 -0.000 0.000 0.284 11 Q C -1.382 174.751 176.000 0.222 0.000 1.061 11 Q CA -0.650 55.272 55.803 0.198 0.000 0.799 11 Q CB 2.778 31.600 28.738 0.141 0.000 1.445 11 Q HN 0.717 nan 8.270 nan 0.000 0.411 12 Y N 0.505 120.824 120.300 0.032 0.000 2.336 12 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 12 Y C 1.131 177.047 175.900 0.025 0.000 1.211 12 Y CA -0.280 57.836 58.100 0.027 0.000 1.346 12 Y CB 0.814 39.286 38.460 0.020 0.000 1.271 12 Y HN 0.322 nan 8.280 nan 0.000 0.538 13 R N 0.445 121.023 120.500 0.131 0.000 2.697 13 R HA -0.072 4.268 4.340 -0.000 0.000 0.265 13 R C 0.969 177.325 176.300 0.093 0.000 1.009 13 R CA 0.363 56.513 56.100 0.083 0.000 1.099 13 R CB 0.263 30.592 30.300 0.049 0.000 0.965 13 R HN 0.731 nan 8.270 nan 0.000 0.428 14 S N 1.650 117.388 115.700 0.062 0.000 2.584 14 S HA -0.087 4.383 4.470 -0.000 0.000 0.240 14 S C 0.449 175.075 174.600 0.043 0.000 0.975 14 S CA 1.000 59.230 58.200 0.050 0.000 0.949 14 S CB -0.189 63.032 63.200 0.034 0.000 0.761 14 S HN 0.580 nan 8.310 nan 0.000 0.536 15 N N -0.469 118.260 118.700 0.048 0.000 2.118 15 N HA 0.175 4.915 4.740 -0.000 0.000 0.226 15 N C -0.914 174.627 175.510 0.051 0.000 1.305 15 N CA 0.021 53.095 53.050 0.040 0.000 0.890 15 N CB 1.086 39.591 38.487 0.030 0.000 1.118 15 N HN 0.038 nan 8.380 nan 0.000 0.511 16 V N 1.801 121.762 119.914 0.078 0.000 2.432 16 V HA 0.264 4.384 4.120 -0.000 0.000 0.271 16 V C 0.704 176.857 176.094 0.098 0.000 1.046 16 V CA -0.621 61.742 62.300 0.105 0.000 0.945 16 V CB 1.038 32.959 31.823 0.164 0.000 0.992 16 V HN 0.161 nan 8.190 nan 0.000 0.471 17 R N 2.893 123.432 120.500 0.064 0.000 2.489 17 R HA 0.130 4.470 4.340 -0.000 0.000 0.287 17 R C -0.638 175.659 176.300 -0.006 0.000 1.053 17 R CA -0.024 56.092 56.100 0.025 0.000 1.036 17 R CB 0.392 30.702 30.300 0.017 0.000 0.966 17 R HN 0.732 nan 8.270 nan 0.000 0.432 18 D N 5.019 125.380 120.400 -0.066 0.000 2.404 18 D HA 0.271 4.911 4.640 -0.000 0.000 0.267 18 D C -2.047 174.185 176.300 -0.113 0.000 1.194 18 D CA -2.108 51.790 54.000 -0.171 0.000 0.910 18 D CB 1.579 42.212 40.800 -0.279 0.000 1.090 18 D HN 0.227 nan 8.370 nan 0.000 0.511 19 P HA 0.012 nan 4.420 nan 0.000 0.233 19 P C 1.387 178.651 177.300 -0.060 0.000 1.167 19 P CA 0.127 63.194 63.100 -0.054 0.000 0.770 19 P CB 0.328 32.007 31.700 -0.035 0.000 0.837 20 R N 0.027 120.474 120.500 -0.088 0.000 2.148 20 R HA 0.018 4.358 4.340 -0.000 0.000 0.227 20 R C 2.004 178.259 176.300 -0.074 0.000 1.103 20 R CA 1.645 57.697 56.100 -0.081 0.000 0.983 20 R CB -1.021 29.212 30.300 -0.111 0.000 0.874 20 R HN 0.204 nan 8.270 nan 0.000 0.451 21 G N -0.574 108.173 108.800 -0.089 0.000 2.595 21 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.213 21 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.213 21 G C 1.167 176.039 174.900 -0.046 0.000 1.141 21 G CA -0.181 44.877 45.100 -0.069 0.000 0.806 21 G HN 0.317 nan 8.290 nan 0.000 0.530 22 E N 0.031 120.205 120.200 -0.043 0.000 2.208 22 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 22 E C 2.437 179.023 176.600 -0.023 0.000 0.988 22 E CA 0.802 57.185 56.400 -0.028 0.000 0.828 22 E CB 0.085 29.770 29.700 -0.025 0.000 0.763 22 E HN 0.247 nan 8.360 nan 0.000 0.478 23 T N 0.831 115.369 114.554 -0.027 0.000 2.904 23 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 23 T C 1.780 176.469 174.700 -0.019 0.000 1.059 23 T CA 0.585 62.672 62.100 -0.021 0.000 1.137 23 T CB 0.038 68.892 68.868 -0.023 0.000 0.879 23 T HN 0.116 nan 8.240 nan 0.000 0.467 24 I N 0.488 121.044 120.570 -0.023 0.000 2.500 24 I HA -0.038 4.132 4.170 -0.000 0.000 0.252 24 I C 2.569 178.677 176.117 -0.014 0.000 1.142 24 I CA 1.029 62.318 61.300 -0.018 0.000 1.451 24 I CB -0.197 37.791 38.000 -0.021 0.000 1.093 24 I HN 0.288 nan 8.210 nan 0.000 0.430 25 E N 0.878 121.069 120.200 -0.015 0.000 2.107 25 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 25 E C 2.368 178.963 176.600 -0.008 0.000 0.982 25 E CA 0.658 57.051 56.400 -0.011 0.000 0.809 25 E CB 0.219 29.912 29.700 -0.011 0.000 0.756 25 E HN 0.238 nan 8.360 nan 0.000 0.459 26 R N 0.350 120.844 120.500 -0.010 0.000 2.088 26 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 26 R C 2.365 178.662 176.300 -0.007 0.000 1.136 26 R CA 1.284 57.379 56.100 -0.008 0.000 0.926 26 R CB -1.044 29.251 30.300 -0.009 0.000 0.837 26 R HN 0.142 nan 8.270 nan 0.000 0.429 27 V N 2.045 121.954 119.914 -0.007 0.000 2.232 27 V HA -0.254 3.866 4.120 -0.000 0.000 0.241 27 V C 2.126 178.217 176.094 -0.005 0.000 1.036 27 V CA 2.006 64.302 62.300 -0.006 0.000 0.993 27 V CB -0.768 31.051 31.823 -0.007 0.000 0.639 27 V HN 0.457 nan 8.190 nan 0.000 0.459 28 L N 0.035 121.256 121.223 -0.005 0.000 3.163 28 L HA 0.065 4.405 4.340 -0.000 0.000 0.261 28 L C 1.500 178.368 176.870 -0.003 0.000 1.313 28 L CA 1.026 55.864 54.840 -0.003 0.000 1.111 28 L CB -0.601 41.456 42.059 -0.003 0.000 1.511 28 L HN 0.187 nan 8.230 nan 0.000 0.419 29 R N -1.301 119.198 120.500 -0.003 0.000 2.561 29 R HA 0.185 4.525 4.340 -0.000 0.000 0.213 29 R C 1.380 177.679 176.300 -0.002 0.000 0.885 29 R CA 0.401 56.499 56.100 -0.002 0.000 1.002 29 R CB 0.336 30.634 30.300 -0.002 0.000 1.432 29 R HN 0.465 nan 8.270 nan 0.000 0.651 30 E N 0.178 120.377 120.200 -0.003 0.000 2.389 30 E HA 0.038 4.388 4.350 -0.000 0.000 0.199 30 E C 0.877 177.476 176.600 -0.002 0.000 0.978 30 E CA 0.448 56.846 56.400 -0.002 0.000 0.912 30 E CB 0.726 30.425 29.700 -0.003 0.000 0.907 30 E HN 0.222 nan 8.360 nan 0.000 0.494 31 E N -0.038 120.160 120.200 -0.003 0.000 2.413 31 E HA 0.076 4.426 4.350 -0.000 0.000 0.203 31 E C 1.126 177.725 176.600 -0.002 0.000 0.957 31 E CA 0.236 56.635 56.400 -0.002 0.000 0.950 31 E CB 0.641 30.339 29.700 -0.003 0.000 0.957 31 E HN -0.116 nan 8.360 nan 0.000 0.497 32 K N -0.310 120.088 120.400 -0.002 0.000 2.438 32 K HA 0.153 4.473 4.320 -0.000 0.000 0.206 32 K C 0.512 177.112 176.600 -0.001 0.000 1.081 32 K CA 0.424 56.710 56.287 -0.001 0.000 1.053 32 K CB 1.396 33.895 32.500 -0.001 0.000 0.908 32 K HN 0.166 nan 8.250 nan 0.000 0.556 33 G N 2.804 111.603 108.800 -0.001 0.000 2.396 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.288 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.288 33 G C -0.371 174.529 174.900 -0.000 0.000 0.926 33 G CA 0.381 45.480 45.100 -0.001 0.000 1.211 33 G HN 0.094 nan 8.290 nan 0.000 0.496 34 L N 0.386 121.609 121.223 0.000 0.000 2.334 34 L HA 0.574 4.914 4.340 -0.000 0.000 0.276 34 L C -2.119 174.751 176.870 0.001 0.000 1.014 34 L CA -2.428 52.413 54.840 0.001 0.000 0.815 34 L CB 1.968 44.028 42.059 0.001 0.000 1.268 34 L HN -0.144 nan 8.230 nan 0.000 0.428 35 P HA 0.144 nan 4.420 nan 0.000 0.260 35 P C -0.857 176.444 177.300 0.002 0.000 1.651 35 P CA 0.108 63.209 63.100 0.001 0.000 1.139 35 P CB 0.474 32.175 31.700 0.002 0.000 1.756 36 V N 4.541 124.455 119.914 0.001 0.000 2.443 36 V HA 0.264 4.384 4.120 -0.000 0.000 0.272 36 V C -0.389 175.706 176.094 0.001 0.000 1.002 36 V CA -0.730 61.571 62.300 0.002 0.000 0.840 36 V CB 0.477 32.301 31.823 0.002 0.000 1.042 36 V HN 0.217 nan 8.190 nan 0.000 0.446 37 K N 4.208 124.609 120.400 0.002 0.000 2.126 37 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 37 K C -0.194 176.407 176.600 0.002 0.000 1.007 37 K CA -0.700 55.588 56.287 0.001 0.000 0.928 37 K CB 0.683 33.184 32.500 0.002 0.000 1.013 37 K HN 0.563 nan 8.250 nan 0.000 0.473 38 K N 1.361 121.762 120.400 0.001 0.000 5.422 38 K HA -0.164 4.156 4.320 -0.000 0.000 0.441 38 K C -1.785 174.816 176.600 0.003 0.000 1.132 38 K CA 0.022 56.311 56.287 0.003 0.000 1.304 38 K CB -0.651 31.852 32.500 0.005 0.000 1.710 38 K HN 0.622 nan 8.250 nan 0.000 0.405 39 L N 3.416 124.638 121.223 -0.001 0.000 2.439 39 L HA 0.538 4.878 4.340 -0.000 0.000 0.270 39 L C -0.621 176.244 176.870 -0.008 0.000 0.972 39 L CA -0.632 54.207 54.840 -0.002 0.000 0.836 39 L CB 1.185 43.242 42.059 -0.005 0.000 1.255 39 L HN 0.357 nan 8.230 nan 0.000 0.404 40 R N 4.380 124.879 120.500 -0.002 0.000 2.668 40 R HA 0.647 4.987 4.340 -0.000 0.000 0.279 40 R C -1.538 174.754 176.300 -0.013 0.000 0.976 40 R CA -0.911 55.184 56.100 -0.010 0.000 0.978 40 R CB 2.086 32.396 30.300 0.017 0.000 1.133 40 R HN 0.484 nan 8.270 nan 0.000 0.484 41 L N 1.223 122.419 121.223 -0.045 0.000 2.386 41 L HA 0.764 5.104 4.340 -0.000 0.000 0.271 41 L C -0.701 176.158 176.870 -0.018 0.000 0.993 41 L CA -0.013 54.804 54.840 -0.038 0.000 0.819 41 L CB 1.692 43.709 42.059 -0.070 0.000 1.294 41 L HN 0.839 nan 8.230 nan 0.000 0.414 42 G N 4.082 112.909 108.800 0.044 0.000 2.706 42 G HA2 0.412 4.372 3.960 -0.000 0.000 0.307 42 G HA3 0.412 4.372 3.960 -0.000 0.000 0.307 42 G C -1.601 173.358 174.900 0.099 0.000 1.307 42 G CA -0.661 44.511 45.100 0.119 0.000 0.790 42 G HN 0.528 nan 8.290 nan 0.000 0.503 43 K N -0.260 120.208 120.400 0.115 0.000 2.118 43 K HA 0.662 4.982 4.320 -0.000 0.000 0.254 43 K C -0.856 175.796 176.600 0.086 0.000 0.961 43 K CA -0.515 55.823 56.287 0.084 0.000 0.876 43 K CB 1.866 34.412 32.500 0.076 0.000 1.077 43 K HN 0.307 nan 8.250 nan 0.000 0.440 44 S N 2.419 118.166 115.700 0.079 0.000 2.746 44 S HA 0.421 4.891 4.470 -0.000 0.000 0.273 44 S C -0.944 173.733 174.600 0.128 0.000 1.172 44 S CA -0.724 57.545 58.200 0.115 0.000 1.116 44 S CB 0.065 63.331 63.200 0.110 0.000 1.057 44 S HN 0.450 nan 8.310 nan 0.000 0.483 45 I N 5.360 126.025 120.570 0.157 0.000 2.339 45 I HA 0.395 4.565 4.170 -0.000 0.000 0.290 45 I C 0.253 176.534 176.117 0.273 0.000 0.994 45 I CA -0.572 60.820 61.300 0.153 0.000 1.191 45 I CB 1.095 39.141 38.000 0.076 0.000 1.343 45 I HN 0.549 nan 8.210 nan 0.000 0.458 46 H N 7.197 126.304 119.070 0.062 0.000 2.467 46 H HA 0.676 5.232 4.556 -0.000 0.000 0.326 46 H C -0.929 174.451 175.328 0.086 0.000 1.094 46 H CA -0.945 55.153 56.048 0.084 0.000 1.253 46 H CB 1.943 31.744 29.762 0.066 0.000 1.439 46 H HN 0.414 nan 8.280 nan 0.000 0.479 47 L N 0.273 121.624 121.223 0.213 0.000 2.526 47 L HA 0.459 4.799 4.340 -0.000 0.000 0.263 47 L C -0.863 176.136 176.870 0.215 0.000 0.943 47 L CA -0.919 54.025 54.840 0.174 0.000 0.859 47 L CB 2.153 44.287 42.059 0.125 0.000 1.313 47 L HN 0.480 nan 8.230 nan 0.000 0.406 48 E N 1.909 122.207 120.200 0.164 0.000 2.277 48 E HA 0.752 5.102 4.350 -0.000 0.000 0.274 48 E C -1.091 175.622 176.600 0.187 0.000 1.022 48 E CA -0.958 55.539 56.400 0.162 0.000 0.853 48 E CB 2.823 32.573 29.700 0.082 0.000 1.086 48 E HN 0.471 nan 8.360 nan 0.000 0.397 49 V N 2.350 122.415 119.914 0.251 0.000 2.841 49 V HA 0.190 4.310 4.120 -0.000 0.000 0.310 49 V C -0.913 175.331 176.094 0.250 0.000 1.090 49 V CA -0.742 61.709 62.300 0.252 0.000 0.930 49 V CB 2.278 34.300 31.823 0.332 0.000 1.014 49 V HN 0.638 nan 8.190 nan 0.000 0.425 50 E N 2.555 122.862 120.200 0.179 0.000 2.166 50 E HA 0.810 5.160 4.350 -0.000 0.000 0.275 50 E C -0.290 176.424 176.600 0.190 0.000 0.941 50 E CA -0.269 56.224 56.400 0.155 0.000 0.784 50 E CB 2.201 31.951 29.700 0.083 0.000 1.115 50 E HN 0.890 nan 8.360 nan 0.000 0.399 51 A N 2.675 125.641 122.820 0.244 0.000 2.483 51 A HA 0.324 4.644 4.320 -0.000 0.000 0.306 51 A C -0.304 177.410 177.584 0.218 0.000 1.137 51 A CA -0.615 51.545 52.037 0.206 0.000 0.626 51 A CB 0.527 19.644 19.000 0.196 0.000 1.352 51 A HN 0.503 nan 8.150 nan 0.000 0.508 52 E N 0.459 120.752 120.200 0.155 0.000 2.014 52 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 52 E C 0.715 177.422 176.600 0.178 0.000 0.980 52 E CA 1.691 58.172 56.400 0.133 0.000 0.807 52 E CB -0.119 29.628 29.700 0.078 0.000 0.770 52 E HN 0.775 nan 8.360 nan 0.000 0.451 53 N N -1.090 117.671 118.700 0.103 0.000 2.815 53 N HA 0.224 4.964 4.740 -0.000 0.000 0.315 53 N C 0.282 175.620 175.510 -0.286 0.000 1.320 53 N CA -0.800 52.268 53.050 0.030 0.000 0.846 53 N CB 1.042 39.531 38.487 0.004 0.000 1.344 53 N HN -0.150 nan 8.380 nan 0.000 0.593 54 K N -0.688 119.422 120.400 -0.483 0.000 2.228 54 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 54 K C 1.232 177.658 176.600 -0.290 0.000 1.051 54 K CA 0.777 56.575 56.287 -0.814 0.000 0.960 54 K CB 0.050 32.230 32.500 -0.533 0.000 0.743 54 K HN 0.630 nan 8.250 nan 0.000 0.458 55 E N 0.415 120.528 120.200 -0.145 0.000 2.216 55 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 55 E C 1.398 178.006 176.600 0.013 0.000 0.988 55 E CA 0.905 57.280 56.400 -0.040 0.000 0.834 55 E CB 0.318 29.995 29.700 -0.038 0.000 0.772 55 E HN 0.059 nan 8.360 nan 0.000 0.479 56 K N -0.448 119.939 120.400 -0.023 0.000 2.361 56 K HA 0.111 4.431 4.320 -0.000 0.000 0.196 56 K C 1.526 178.131 176.600 0.007 0.000 1.039 56 K CA 0.660 56.950 56.287 0.004 0.000 1.001 56 K CB 0.271 32.777 32.500 0.010 0.000 0.795 56 K HN 0.052 nan 8.250 nan 0.000 0.495 57 A N -0.336 122.474 122.820 -0.016 0.000 1.930 57 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 57 A C 1.911 179.500 177.584 0.008 0.000 1.176 57 A CA 0.846 52.914 52.037 0.051 0.000 0.632 57 A CB -0.669 18.339 19.000 0.014 0.000 0.819 57 A HN 0.465 nan 8.150 nan 0.000 0.445 58 Y N 0.841 121.069 120.300 -0.121 0.000 2.352 58 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 58 Y C 2.113 177.883 175.900 -0.217 0.000 1.136 58 Y CA 1.746 59.676 58.100 -0.283 0.000 1.227 58 Y CB 0.093 38.484 38.460 -0.115 0.000 0.991 58 Y HN 0.293 nan 8.280 nan 0.000 0.545 59 E N 0.382 120.521 120.200 -0.101 0.000 2.150 59 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 59 E C 2.240 178.733 176.600 -0.178 0.000 0.985 59 E CA 1.334 57.660 56.400 -0.123 0.000 0.814 59 E CB -0.218 29.469 29.700 -0.022 0.000 0.752 59 E HN 0.617 nan 8.360 nan 0.000 0.466 60 I N 0.374 120.848 120.570 -0.159 0.000 2.286 60 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 60 I C 2.319 178.310 176.117 -0.210 0.000 1.104 60 I CA 0.578 61.797 61.300 -0.134 0.000 1.397 60 I CB -0.209 37.753 38.000 -0.063 0.000 1.072 60 I HN -0.076 nan 8.210 nan 0.000 0.417 61 V N 0.787 120.493 119.914 -0.347 0.000 2.307 61 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 61 V C 2.450 178.310 176.094 -0.391 0.000 1.045 61 V CA 1.783 63.833 62.300 -0.418 0.000 1.024 61 V CB -0.742 30.650 31.823 -0.719 0.000 0.651 61 V HN 0.376 nan 8.190 nan 0.000 0.449 62 K N -0.032 120.082 120.400 -0.477 0.000 2.283 62 K HA -0.196 4.124 4.320 -0.000 0.000 0.202 62 K C 2.253 178.728 176.600 -0.208 0.000 1.048 62 K CA 1.277 57.361 56.287 -0.337 0.000 0.948 62 K CB -0.033 32.225 32.500 -0.404 0.000 0.742 62 K HN 0.407 nan 8.250 nan 0.000 0.458 63 K N -0.058 120.226 120.400 -0.194 0.000 2.044 63 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 63 K C 1.936 178.450 176.600 -0.144 0.000 1.049 63 K CA 0.951 57.158 56.287 -0.134 0.000 0.945 63 K CB -0.078 32.360 32.500 -0.103 0.000 0.724 63 K HN 0.104 nan 8.250 nan 0.000 0.440 64 A N 0.643 123.366 122.820 -0.162 0.000 2.024 64 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 64 A C 2.286 179.751 177.584 -0.199 0.000 1.164 64 A CA 1.648 53.594 52.037 -0.152 0.000 0.643 64 A CB -0.920 17.996 19.000 -0.140 0.000 0.806 64 A HN 0.541 nan 8.150 nan 0.000 0.451 65 C N -0.764 118.363 119.300 -0.289 0.000 2.467 65 C HA 0.019 4.479 4.460 -0.000 0.000 0.279 65 C C 2.550 177.323 174.990 -0.361 0.000 1.347 65 C CA 0.843 59.589 59.018 -0.453 0.000 1.748 65 C CB -0.779 26.438 27.740 -0.871 0.000 1.977 65 C HN 0.595 nan 8.230 nan 0.000 0.501 66 E N 0.925 120.986 120.200 -0.232 0.000 2.216 66 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 66 E C 1.631 178.167 176.600 -0.106 0.000 0.988 66 E CA 1.049 57.369 56.400 -0.133 0.000 0.834 66 E CB -0.302 29.355 29.700 -0.071 0.000 0.772 66 E HN 0.871 nan 8.360 nan 0.000 0.479 67 E N -1.008 119.126 120.200 -0.110 0.000 2.630 67 E HA 0.143 4.493 4.350 -0.000 0.000 0.218 67 E C 1.170 177.722 176.600 -0.079 0.000 0.977 67 E CA -0.044 56.309 56.400 -0.080 0.000 1.038 67 E CB 0.447 30.107 29.700 -0.066 0.000 1.051 67 E HN 0.015 nan 8.360 nan 0.000 0.487 68 L N -0.558 120.605 121.223 -0.101 0.000 2.024 68 L HA 0.287 4.627 4.340 -0.000 0.000 0.137 68 L C 1.203 178.009 176.870 -0.106 0.000 1.357 68 L CA 0.312 55.099 54.840 -0.088 0.000 1.059 68 L CB -0.261 41.752 42.059 -0.077 0.000 2.165 68 L HN 0.134 nan 8.230 nan 0.000 0.478 69 L N 0.088 121.226 121.223 -0.141 0.000 2.072 69 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 69 L C 0.155 176.934 176.870 -0.152 0.000 1.079 69 L CA 0.539 55.297 54.840 -0.136 0.000 0.752 69 L CB -0.068 41.896 42.059 -0.159 0.000 0.906 69 L HN 0.002 nan 8.230 nan 0.000 0.436 70 V N 0.106 119.888 119.914 -0.220 0.000 2.483 70 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 70 V C -0.240 175.768 176.094 -0.143 0.000 1.035 70 V CA -0.828 61.351 62.300 -0.202 0.000 0.896 70 V CB 1.544 33.164 31.823 -0.339 0.000 0.986 70 V HN 0.155 nan 8.190 nan 0.000 0.447 71 N N 6.905 125.535 118.700 -0.116 0.000 2.439 71 N HA 0.267 5.007 4.740 -0.000 0.000 0.243 71 N C -1.174 174.289 175.510 -0.080 0.000 1.088 71 N CA -2.154 50.836 53.050 -0.101 0.000 0.940 71 N CB 1.305 39.720 38.487 -0.120 0.000 1.180 71 N HN 0.355 nan 8.380 nan 0.000 0.505 72 P HA -0.127 nan 4.420 nan 0.000 0.234 72 P C 0.911 178.197 177.300 -0.024 0.000 1.162 72 P CA 0.591 63.682 63.100 -0.015 0.000 0.759 72 P CB 0.461 32.159 31.700 -0.004 0.000 0.813 73 V N 0.247 120.132 119.914 -0.048 0.000 2.302 73 V HA -0.111 4.009 4.120 -0.000 0.000 0.243 73 V C 2.399 178.459 176.094 -0.057 0.000 1.036 73 V CA 2.136 64.408 62.300 -0.045 0.000 1.020 73 V CB -0.707 31.088 31.823 -0.047 0.000 0.657 73 V HN 0.099 nan 8.190 nan 0.000 0.453 74 V N -3.090 116.759 119.914 -0.108 0.000 3.398 74 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 74 V C 0.271 176.243 176.094 -0.205 0.000 1.496 74 V CA -0.236 61.983 62.300 -0.135 0.000 1.044 74 V CB -0.022 31.703 31.823 -0.164 0.000 0.880 74 V HN 0.474 nan 8.190 nan 0.000 0.443 75 E N 2.125 122.218 120.200 -0.177 0.000 2.195 75 E HA 0.590 4.940 4.350 -0.000 0.000 0.271 75 E C -0.845 175.759 176.600 0.008 0.000 0.923 75 E CA -0.507 55.810 56.400 -0.139 0.000 0.790 75 E CB 2.058 31.649 29.700 -0.181 0.000 1.155 75 E HN 0.743 nan 8.360 nan 0.000 0.402 76 E N 2.062 122.297 120.200 0.059 0.000 2.227 76 E HA 0.475 4.825 4.350 -0.000 0.000 0.268 76 E C -1.216 175.490 176.600 0.177 0.000 0.907 76 E CA -0.938 55.521 56.400 0.099 0.000 0.786 76 E CB 1.293 31.015 29.700 0.037 0.000 1.191 76 E HN 0.486 nan 8.360 nan 0.000 0.411 77 Y N -0.950 119.348 120.300 -0.003 0.000 2.545 77 Y HA 0.653 5.203 4.550 0.000 0.000 0.348 77 Y C -1.003 174.909 175.900 0.020 0.000 1.002 77 Y CA -1.400 56.705 58.100 0.007 0.000 1.039 77 Y CB 2.013 40.467 38.460 -0.010 0.000 1.271 77 Y HN 0.643 nan 8.280 nan 0.000 0.467 78 E N 2.600 122.834 120.200 0.057 0.000 2.281 78 E HA 0.482 4.832 4.350 -0.000 0.000 0.266 78 E C -2.092 174.582 176.600 0.123 0.000 0.893 78 E CA -0.760 55.645 56.400 0.008 0.000 0.798 78 E CB 2.663 32.371 29.700 0.013 0.000 1.245 78 E HN 0.810 nan 8.360 nan 0.000 0.410 79 V N 5.214 125.221 119.914 0.155 0.000 2.532 79 V HA 0.726 4.846 4.120 -0.000 0.000 0.295 79 V C -0.684 175.546 176.094 0.226 0.000 1.041 79 V CA -0.267 62.163 62.300 0.216 0.000 0.926 79 V CB 1.317 33.274 31.823 0.223 0.000 0.992 79 V HN 0.775 nan 8.190 nan 0.000 0.457 80 R N 3.565 124.205 120.500 0.233 0.000 2.836 80 R HA 0.707 5.047 4.340 -0.000 0.000 0.269 80 R C -0.986 175.445 176.300 0.218 0.000 1.010 80 R CA -0.968 55.246 56.100 0.190 0.000 0.930 80 R CB 1.999 32.359 30.300 0.100 0.000 1.218 80 R HN 0.638 nan 8.270 nan 0.000 0.473 81 E N 0.628 120.889 120.200 0.102 0.000 2.280 81 E HA 0.487 4.837 4.350 -0.000 0.000 0.264 81 E C -0.529 176.027 176.600 -0.073 0.000 1.064 81 E CA -0.761 55.608 56.400 -0.050 0.000 0.900 81 E CB 1.376 31.017 29.700 -0.099 0.000 1.123 81 E HN 0.299 nan 8.360 nan 0.000 0.418 82 L N 0.000 121.142 121.223 -0.135 0.000 2.949 82 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 82 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 82 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 82 L HN 0.000 nan 8.230 nan 0.000 0.502