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 2nvx_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRcFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYccRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 I N 0.108 120.728 120.570 0.083 0.000 9.040 2 I HA -0.223 3.946 4.170 -0.002 0.000 0.126 2 I C -0.243 175.728 176.117 -0.243 0.000 1.858 2 I CA 0.526 61.806 61.300 -0.033 0.000 2.052 2 I CB 0.218 38.169 38.000 -0.080 0.000 3.929 2 I HN 0.208 nan 8.210 nan 0.000 0.174 3 V N 7.514 127.028 119.914 -0.666 0.000 2.540 3 V HA 0.122 4.241 4.120 -0.002 0.000 0.297 3 V C -1.734 174.037 176.094 -0.539 0.000 1.024 3 V CA -0.712 60.942 62.300 -1.076 0.000 1.105 3 V CB 0.026 31.382 31.823 -0.779 0.000 0.938 3 V HN 0.501 nan 8.190 nan 0.000 0.482 4 P HA 0.243 nan 4.420 nan 0.000 0.271 4 P C -0.498 176.625 177.300 -0.295 0.000 1.216 4 P CA -0.259 62.644 63.100 -0.329 0.000 0.776 4 P CB 0.522 31.978 31.700 -0.407 0.000 0.881 5 V N 3.913 123.699 119.914 -0.214 0.000 2.686 5 V HA 0.263 4.382 4.120 -0.002 0.000 0.295 5 V C 0.609 176.578 176.094 -0.209 0.000 1.055 5 V CA -0.572 61.626 62.300 -0.170 0.000 1.050 5 V CB -0.520 31.235 31.823 -0.113 0.000 0.984 5 V HN 0.606 nan 8.190 nan 0.000 0.482 6 R N 0.856 121.247 120.500 -0.183 0.000 1.504 6 R HA -0.152 4.187 4.340 -0.002 0.000 0.390 6 R C -0.034 176.083 176.300 -0.305 0.000 1.308 6 R CA 0.476 56.466 56.100 -0.184 0.000 1.250 6 R CB -1.124 29.100 30.300 -0.126 0.000 3.548 6 R HN 1.191 nan 8.270 nan 0.000 0.480 7 c N 3.437 121.869 118.600 -0.280 0.000 2.593 7 c HA 0.344 4.913 4.570 -0.002 0.000 0.409 7 c C 1.890 175.817 174.090 -0.272 0.000 1.304 7 c CA -0.699 55.403 56.329 -0.377 0.000 2.007 7 c CB -0.372 42.009 42.510 -0.215 0.000 2.614 7 c HN 0.693 nan 8.230 nan 0.000 0.585 8 F N 2.687 122.615 119.950 -0.037 0.000 2.091 8 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 8 F C 2.691 178.473 175.800 -0.030 0.000 1.103 8 F CA 2.149 60.131 58.000 -0.030 0.000 1.228 8 F CB -0.713 38.274 39.000 -0.022 0.000 0.984 8 F HN 0.687 nan 8.300 nan 0.000 0.477 9 S N -0.623 115.164 115.700 0.145 0.000 2.345 9 S HA -0.133 4.336 4.470 -0.002 0.000 0.219 9 S C 2.049 176.654 174.600 0.008 0.000 1.031 9 S CA 1.209 59.450 58.200 0.067 0.000 0.984 9 S CB -0.749 62.473 63.200 0.036 0.000 0.874 9 S HN 0.371 nan 8.310 nan 0.000 0.451 10 c N 0.144 118.726 118.600 -0.029 0.000 4.166 10 c HA 0.568 5.137 4.570 -0.002 0.000 0.291 10 c C 2.443 176.508 174.090 -0.042 0.000 1.326 10 c CA 0.556 56.854 56.329 -0.051 0.000 1.755 10 c CB -1.126 41.338 42.510 -0.077 0.000 2.155 10 c HN 0.739 nan 8.230 nan 0.000 0.516 11 G N -0.532 108.232 108.800 -0.059 0.000 2.977 11 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.211 11 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.211 11 G C 0.065 174.925 174.900 -0.065 0.000 0.994 11 G CA -0.061 45.006 45.100 -0.055 0.000 0.795 11 G HN 0.470 nan 8.290 nan 0.000 0.518 12 K N 2.083 122.443 120.400 -0.068 0.000 2.489 12 K HA 0.384 4.703 4.320 -0.002 0.000 0.278 12 K C 1.223 177.776 176.600 -0.077 0.000 1.000 12 K CA 0.149 56.398 56.287 -0.063 0.000 1.012 12 K CB 0.701 33.166 32.500 -0.058 0.000 0.903 12 K HN 0.499 nan 8.250 nan 0.000 0.485 13 V N 3.385 123.261 119.914 -0.064 0.000 2.509 13 V HA -0.016 4.103 4.120 -0.002 0.000 0.297 13 V C 0.859 176.911 176.094 -0.069 0.000 1.014 13 V CA -0.008 62.252 62.300 -0.068 0.000 1.127 13 V CB 0.462 32.257 31.823 -0.046 0.000 0.925 13 V HN 0.665 nan 8.190 nan 0.000 0.480 14 V N 1.306 121.163 119.914 -0.095 0.000 3.548 14 V HA 0.393 4.512 4.120 -0.002 0.000 0.279 14 V C 2.095 178.149 176.094 -0.067 0.000 1.446 14 V CA 0.773 63.022 62.300 -0.086 0.000 1.023 14 V CB -0.506 31.241 31.823 -0.127 0.000 0.820 14 V HN 0.925 nan 8.190 nan 0.000 0.438 15 G N 2.926 111.676 108.800 -0.083 0.000 2.672 15 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.218 15 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.218 15 G C 1.191 176.100 174.900 0.015 0.000 1.238 15 G CA 1.688 46.753 45.100 -0.059 0.000 0.791 15 G HN 0.731 nan 8.290 nan 0.000 0.606 16 D N 0.475 120.885 120.400 0.017 0.000 2.389 16 D HA -0.065 4.574 4.640 -0.002 0.000 0.221 16 D C 1.943 178.287 176.300 0.073 0.000 0.974 16 D CA 0.954 54.980 54.000 0.043 0.000 0.923 16 D CB -0.203 40.611 40.800 0.022 0.000 0.892 16 D HN 0.270 nan 8.370 nan 0.000 0.518 17 K N -0.375 120.074 120.400 0.082 0.000 2.305 17 K HA 0.047 4.366 4.320 -0.002 0.000 0.199 17 K C 1.617 178.333 176.600 0.193 0.000 1.047 17 K CA 0.168 56.516 56.287 0.101 0.000 0.976 17 K CB -0.349 32.185 32.500 0.056 0.000 0.765 17 K HN 0.303 nan 8.250 nan 0.000 0.474 18 W N 1.744 123.061 121.300 0.028 0.000 2.353 18 W HA -0.212 4.447 4.660 -0.001 0.000 0.319 18 W C 1.260 177.873 176.519 0.156 0.000 1.207 18 W CA 1.340 58.745 57.345 0.101 0.000 1.291 18 W CB 0.116 29.610 29.460 0.057 0.000 1.159 18 W HN 0.054 nan 8.180 nan 0.000 0.478 19 E N 0.510 120.812 120.200 0.170 0.000 2.086 19 E HA -0.211 4.138 4.350 -0.002 0.000 0.200 19 E C 2.122 178.695 176.600 -0.044 0.000 1.012 19 E CA 2.236 58.651 56.400 0.025 0.000 0.812 19 E CB -0.778 28.974 29.700 0.088 0.000 0.743 19 E HN 0.242 nan 8.360 nan 0.000 0.453 20 S N 0.119 115.828 115.700 0.015 0.000 2.402 20 S HA -0.166 4.303 4.470 -0.002 0.000 0.229 20 S C 1.820 176.412 174.600 -0.014 0.000 1.021 20 S CA 1.072 59.273 58.200 0.002 0.000 0.974 20 S CB -0.416 62.803 63.200 0.032 0.000 0.800 20 S HN 0.377 nan 8.310 nan 0.000 0.484 21 Y N 1.653 121.857 120.300 -0.160 0.000 2.314 21 Y HA 0.125 4.674 4.550 -0.002 0.000 0.293 21 Y C 1.877 177.589 175.900 -0.313 0.000 1.129 21 Y CA 0.646 58.621 58.100 -0.208 0.000 1.201 21 Y CB -0.295 38.047 38.460 -0.197 0.000 0.999 21 Y HN 0.151 nan 8.280 nan 0.000 0.541 22 L N 0.607 121.532 121.223 -0.497 0.000 2.313 22 L HA -0.095 4.244 4.340 -0.002 0.000 0.214 22 L C 1.675 178.340 176.870 -0.342 0.000 1.119 22 L CA 1.329 55.837 54.840 -0.554 0.000 0.809 22 L CB -0.584 41.161 42.059 -0.524 0.000 0.933 22 L HN 0.181 nan 8.230 nan 0.000 0.449 23 N N -0.958 117.600 118.700 -0.237 0.000 2.376 23 N HA -0.007 4.732 4.740 -0.002 0.000 0.177 23 N C 1.681 177.096 175.510 -0.157 0.000 1.024 23 N CA 0.833 53.788 53.050 -0.158 0.000 0.893 23 N CB -0.031 38.397 38.487 -0.098 0.000 0.980 23 N HN 0.307 nan 8.380 nan 0.000 0.439 24 L N 0.249 121.362 121.223 -0.184 0.000 2.552 24 L HA 0.069 4.408 4.340 -0.002 0.000 0.227 24 L C 1.649 178.408 176.870 -0.185 0.000 1.146 24 L CA 0.296 55.047 54.840 -0.147 0.000 0.858 24 L CB 0.057 42.054 42.059 -0.102 0.000 0.969 24 L HN 0.111 nan 8.230 nan 0.000 0.451 25 L N -1.757 119.305 121.223 -0.269 0.000 2.265 25 L HA -0.026 4.313 4.340 -0.002 0.000 0.195 25 L C 2.138 178.907 176.870 -0.168 0.000 1.083 25 L CA 0.689 55.376 54.840 -0.254 0.000 0.798 25 L CB -0.185 41.640 42.059 -0.390 0.000 0.989 25 L HN 0.109 nan 8.230 nan 0.000 0.472 26 Q N -0.792 118.907 119.800 -0.167 0.000 2.425 26 Q HA -0.074 4.265 4.340 -0.002 0.000 0.204 26 Q C 1.688 177.636 176.000 -0.086 0.000 0.933 26 Q CA 0.458 56.192 55.803 -0.115 0.000 0.939 26 Q CB 0.691 29.362 28.738 -0.112 0.000 1.044 26 Q HN 0.293 nan 8.270 nan 0.000 0.513 27 E N -0.261 119.886 120.200 -0.089 0.000 2.419 27 E HA -0.042 4.307 4.350 -0.002 0.000 0.197 27 E C 0.536 177.102 176.600 -0.057 0.000 0.920 27 E CA 0.603 56.964 56.400 -0.066 0.000 1.085 27 E CB 0.395 30.056 29.700 -0.064 0.000 1.084 27 E HN 0.217 nan 8.360 nan 0.000 0.490 28 D N 1.182 121.544 120.400 -0.063 0.000 2.312 28 D HA -0.026 4.613 4.640 -0.002 0.000 0.211 28 D C -0.287 175.984 176.300 -0.048 0.000 0.964 28 D CA 0.555 54.526 54.000 -0.050 0.000 0.877 28 D CB 0.097 40.868 40.800 -0.048 0.000 0.924 28 D HN 0.226 nan 8.370 nan 0.000 0.515 29 E N -0.808 119.356 120.200 -0.059 0.000 2.340 29 E HA -0.190 4.159 4.350 -0.002 0.000 0.240 29 E C -0.755 175.818 176.600 -0.046 0.000 1.154 29 E CA -0.091 56.277 56.400 -0.053 0.000 0.717 29 E CB -1.327 28.349 29.700 -0.039 0.000 1.250 29 E HN 0.352 nan 8.360 nan 0.000 0.386 30 L N 0.945 122.134 121.223 -0.056 0.000 2.352 30 L HA 0.359 4.698 4.340 -0.002 0.000 0.269 30 L C 0.908 177.751 176.870 -0.045 0.000 1.034 30 L CA -0.950 53.865 54.840 -0.041 0.000 0.806 30 L CB 0.716 42.754 42.059 -0.036 0.000 1.244 30 L HN 0.112 nan 8.230 nan 0.000 0.447 31 D N 0.299 120.686 120.400 -0.022 0.000 2.339 31 D HA 0.017 4.656 4.640 -0.002 0.000 0.245 31 D C 0.381 176.685 176.300 0.008 0.000 1.115 31 D CA -0.387 53.607 54.000 -0.010 0.000 0.917 31 D CB 1.412 42.215 40.800 0.004 0.000 1.192 31 D HN 0.490 nan 8.370 nan 0.000 0.428 32 E N 1.460 121.677 120.200 0.029 0.000 2.130 32 E HA -0.126 4.223 4.350 -0.002 0.000 0.196 32 E C 2.069 178.739 176.600 0.116 0.000 0.998 32 E CA 1.720 58.179 56.400 0.097 0.000 0.806 32 E CB -0.597 29.187 29.700 0.141 0.000 0.738 32 E HN 0.756 nan 8.360 nan 0.000 0.459 33 G N 0.194 109.040 108.800 0.076 0.000 2.459 33 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.217 33 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.217 33 G C 1.671 176.608 174.900 0.061 0.000 1.183 33 G CA 1.560 46.701 45.100 0.067 0.000 0.776 33 G HN 0.308 nan 8.290 nan 0.000 0.552 34 T N 1.456 116.037 114.554 0.044 0.000 2.951 34 T HA 0.187 4.536 4.350 -0.002 0.000 0.268 34 T C 2.742 177.468 174.700 0.042 0.000 1.073 34 T CA 1.162 63.283 62.100 0.034 0.000 1.134 34 T CB -0.204 68.675 68.868 0.018 0.000 0.884 34 T HN 0.379 nan 8.240 nan 0.000 0.479 35 A N 1.447 124.299 122.820 0.053 0.000 1.933 35 A HA 0.070 4.389 4.320 -0.002 0.000 0.218 35 A C 2.232 179.894 177.584 0.130 0.000 1.175 35 A CA 1.039 53.120 52.037 0.073 0.000 0.628 35 A CB -0.762 18.269 19.000 0.052 0.000 0.814 35 A HN 0.468 nan 8.150 nan 0.000 0.444 36 L N -0.621 120.687 121.223 0.142 0.000 2.217 36 L HA -0.091 4.248 4.340 -0.002 0.000 0.211 36 L C 2.615 179.526 176.870 0.069 0.000 1.107 36 L CA 1.126 56.035 54.840 0.115 0.000 0.783 36 L CB -0.195 41.925 42.059 0.101 0.000 0.919 36 L HN 0.322 nan 8.230 nan 0.000 0.442 37 S N -0.688 115.047 115.700 0.059 0.000 2.406 37 S HA -0.095 4.374 4.470 -0.002 0.000 0.224 37 S C 2.011 176.632 174.600 0.035 0.000 1.030 37 S CA 0.630 58.855 58.200 0.041 0.000 0.958 37 S CB -0.063 63.159 63.200 0.036 0.000 0.811 37 S HN 0.320 nan 8.310 nan 0.000 0.489 38 R N 0.871 121.393 120.500 0.038 0.000 2.189 38 R HA 0.123 4.462 4.340 -0.002 0.000 0.218 38 R C 1.459 177.779 176.300 0.033 0.000 1.074 38 R CA 0.707 56.825 56.100 0.029 0.000 0.991 38 R CB -0.177 30.137 30.300 0.023 0.000 0.883 38 R HN 0.335 nan 8.270 nan 0.000 0.457 39 L N -0.739 120.512 121.223 0.047 0.000 2.554 39 L HA 0.168 4.507 4.340 -0.002 0.000 0.226 39 L C 1.258 178.144 176.870 0.025 0.000 1.137 39 L CA 0.709 55.575 54.840 0.044 0.000 0.863 39 L CB 0.345 42.444 42.059 0.068 0.000 0.985 39 L HN 0.547 nan 8.230 nan 0.000 0.451 40 G N -0.014 108.799 108.800 0.021 0.000 2.176 40 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.232 40 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.232 40 G C 0.203 175.105 174.900 0.004 0.000 0.986 40 G CA -0.437 44.669 45.100 0.010 0.000 0.643 40 G HN 0.183 nan 8.290 nan 0.000 0.522 41 L N 1.382 122.610 121.223 0.008 0.000 2.363 41 L HA 0.336 4.675 4.340 -0.002 0.000 0.286 41 L C 1.751 178.627 176.870 0.010 0.000 1.106 41 L CA 0.180 55.020 54.840 0.000 0.000 0.859 41 L CB 0.550 42.607 42.059 -0.003 0.000 1.223 41 L HN 0.441 nan 8.230 nan 0.000 0.446 42 K N 3.505 123.906 120.400 0.001 0.000 2.287 42 K HA 0.108 4.427 4.320 -0.002 0.000 0.199 42 K C 0.653 177.262 176.600 0.015 0.000 1.061 42 K CA -0.336 55.959 56.287 0.013 0.000 0.976 42 K CB 0.167 32.671 32.500 0.008 0.000 0.898 42 K HN 0.467 nan 8.250 nan 0.000 0.492 43 R N 1.037 121.520 120.500 -0.028 0.000 2.582 43 R HA 0.067 4.406 4.340 -0.002 0.000 0.271 43 R C 0.559 176.815 176.300 -0.073 0.000 1.078 43 R CA -0.456 55.588 56.100 -0.093 0.000 1.127 43 R CB -0.032 30.159 30.300 -0.181 0.000 1.038 43 R HN 0.219 nan 8.270 nan 0.000 0.500 44 Y N 0.025 120.332 120.300 0.012 0.000 2.503 44 Y HA 0.043 4.592 4.550 -0.002 0.000 0.278 44 Y C 2.146 178.058 175.900 0.020 0.000 1.111 44 Y CA -0.365 57.745 58.100 0.017 0.000 1.270 44 Y CB -1.100 37.372 38.460 0.019 0.000 1.063 44 Y HN 0.768 nan 8.280 nan 0.000 0.548 45 c N 0.602 119.059 118.600 -0.237 0.000 2.396 45 c HA -0.257 4.312 4.570 -0.002 0.000 0.281 45 c C 2.382 176.456 174.090 -0.027 0.000 1.208 45 c CA 1.393 57.678 56.329 -0.074 0.000 1.754 45 c CB -1.471 40.929 42.510 -0.182 0.000 2.044 45 c HN 0.652 nan 8.230 nan 0.000 0.449 46 c N 1.141 119.693 118.600 -0.080 0.000 2.526 46 c HA 0.174 4.743 4.570 -0.002 0.000 0.286 46 c C 2.878 176.943 174.090 -0.041 0.000 1.416 46 c CA 0.637 56.925 56.329 -0.068 0.000 1.671 46 c CB -2.355 40.105 42.510 -0.082 0.000 1.650 46 c HN 0.687 nan 8.230 nan 0.000 0.590 47 R N 0.856 121.354 120.500 -0.002 0.000 2.123 47 R HA 0.000 4.339 4.340 -0.002 0.000 0.209 47 R C 2.221 178.534 176.300 0.022 0.000 1.078 47 R CA 0.567 56.678 56.100 0.018 0.000 1.028 47 R CB -0.084 30.254 30.300 0.064 0.000 0.939 47 R HN 0.468 nan 8.270 nan 0.000 0.463 48 R N -0.063 120.473 120.500 0.060 0.000 2.339 48 R HA 0.012 4.351 4.340 -0.002 0.000 0.199 48 R C 1.546 177.882 176.300 0.060 0.000 1.018 48 R CA 0.915 57.062 56.100 0.078 0.000 1.036 48 R CB -0.317 30.053 30.300 0.117 0.000 0.899 48 R HN 0.080 nan 8.270 nan 0.000 0.473 49 M N 0.205 119.809 119.600 0.007 0.000 2.193 49 M HA 0.127 4.606 4.480 -0.002 0.000 0.265 49 M C 1.369 177.652 176.300 -0.027 0.000 1.071 49 M CA 1.256 56.535 55.300 -0.035 0.000 1.140 49 M CB 0.072 32.590 32.600 -0.137 0.000 1.369 49 M HN 0.189 nan 8.290 nan 0.000 0.423 50 I N -0.764 119.774 120.570 -0.054 0.000 2.339 50 I HA -0.107 4.062 4.170 -0.002 0.000 0.245 50 I C 2.210 178.315 176.117 -0.020 0.000 1.096 50 I CA 0.848 62.095 61.300 -0.088 0.000 1.408 50 I CB -1.611 36.196 38.000 -0.322 0.000 1.092 50 I HN 0.267 nan 8.210 nan 0.000 0.423 51 L N 0.529 121.737 121.223 -0.025 0.000 2.265 51 L HA -0.126 4.213 4.340 -0.002 0.000 0.215 51 L C 2.051 179.014 176.870 0.156 0.000 1.117 51 L CA 1.813 56.713 54.840 0.100 0.000 0.782 51 L CB -0.654 41.464 42.059 0.097 0.000 0.914 51 L HN 0.143 nan 8.230 nan 0.000 0.441 52 T N -2.225 112.411 114.554 0.138 0.000 3.023 52 T HA 0.009 4.358 4.350 -0.002 0.000 0.249 52 T C 0.610 175.395 174.700 0.142 0.000 1.050 52 T CA -0.094 62.084 62.100 0.131 0.000 1.088 52 T CB -0.329 68.608 68.868 0.116 0.000 0.946 52 T HN 0.416 nan 8.240 nan 0.000 0.480 53 H N 2.049 121.151 119.070 0.054 0.000 2.929 53 H HA 0.237 4.792 4.556 -0.002 0.000 0.317 53 H C -1.028 174.292 175.328 -0.013 0.000 1.031 53 H CA 0.222 56.244 56.048 -0.043 0.000 1.466 53 H CB 0.358 29.982 29.762 -0.230 0.000 1.482 53 H HN -0.040 nan 8.280 nan 0.000 0.561 54 V N 6.078 125.652 119.914 -0.568 0.000 2.350 54 V HA -0.046 4.073 4.120 -0.002 0.000 0.276 54 V C 0.171 175.838 176.094 -0.712 0.000 1.028 54 V CA -0.555 61.489 62.300 -0.427 0.000 0.860 54 V CB 1.180 32.919 31.823 -0.141 0.000 0.990 54 V HN 0.776 nan 8.190 nan 0.000 0.453 55 D N 4.412 124.526 120.400 -0.477 0.000 2.470 55 D HA 0.229 4.867 4.640 -0.002 0.000 0.226 55 D C 0.884 177.184 176.300 -0.000 0.000 1.196 55 D CA 0.211 54.062 54.000 -0.247 0.000 0.979 55 D CB 0.534 41.415 40.800 0.134 0.000 1.059 55 D HN 0.463 nan 8.370 nan 0.000 0.515 56 L N 2.897 124.148 121.223 0.047 0.000 2.209 56 L HA 0.020 4.359 4.340 -0.002 0.000 0.207 56 L C 2.127 179.234 176.870 0.395 0.000 1.094 56 L CA -0.027 54.938 54.840 0.209 0.000 0.790 56 L CB -0.203 42.067 42.059 0.351 0.000 0.932 56 L HN 0.390 nan 8.230 nan 0.000 0.447 57 I N 0.577 121.346 120.570 0.332 0.000 2.181 57 I HA -0.361 3.808 4.170 -0.002 0.000 0.247 57 I C 2.478 178.780 176.117 0.307 0.000 1.081 57 I CA 1.701 63.197 61.300 0.326 0.000 1.340 57 I CB -0.224 37.852 38.000 0.126 0.000 1.036 57 I HN 0.268 nan 8.210 nan 0.000 0.417 58 E N 0.620 120.944 120.200 0.207 0.000 2.114 58 E HA -0.290 4.059 4.350 -0.002 0.000 0.199 58 E C 2.178 178.843 176.600 0.109 0.000 1.008 58 E CA 1.738 58.225 56.400 0.146 0.000 0.810 58 E CB -0.362 29.413 29.700 0.125 0.000 0.739 58 E HN 0.625 nan 8.360 nan 0.000 0.456 59 K N -0.642 119.808 120.400 0.083 0.000 2.366 59 K HA 0.013 4.332 4.320 -0.002 0.000 0.198 59 K C 1.888 178.474 176.600 -0.023 0.000 1.044 59 K CA 0.349 56.608 56.287 -0.047 0.000 0.973 59 K CB -0.033 32.382 32.500 -0.141 0.000 0.767 59 K HN 0.037 nan 8.250 nan 0.000 0.475 60 F N 0.784 120.821 119.950 0.144 0.000 2.416 60 F HA 0.024 4.551 4.527 -0.001 0.000 0.296 60 F C 1.717 177.661 175.800 0.240 0.000 1.099 60 F CA 0.708 58.854 58.000 0.243 0.000 1.427 60 F CB -0.017 39.063 39.000 0.134 0.000 1.079 60 F HN -0.111 nan 8.300 nan 0.000 0.536 61 L N -0.883 120.523 121.223 0.304 0.000 2.240 61 L HA -0.081 4.258 4.340 -0.002 0.000 0.211 61 L C 2.370 179.311 176.870 0.120 0.000 1.106 61 L CA 0.554 55.510 54.840 0.193 0.000 0.793 61 L CB -0.427 41.714 42.059 0.136 0.000 0.927 61 L HN -0.064 nan 8.230 nan 0.000 0.446 62 R N -0.084 120.432 120.500 0.028 0.000 2.159 62 R HA -0.131 4.208 4.340 -0.002 0.000 0.237 62 R C -0.041 176.172 176.300 -0.145 0.000 1.131 62 R CA 0.824 56.857 56.100 -0.111 0.000 0.982 62 R CB -0.433 29.725 30.300 -0.236 0.000 0.868 62 R HN 0.165 nan 8.270 nan 0.000 0.453 63 Y N 0.590 120.907 120.300 0.028 0.000 2.465 63 Y HA -0.031 4.518 4.550 -0.001 0.000 0.331 63 Y C 1.456 177.375 175.900 0.032 0.000 1.102 63 Y CA -0.058 58.057 58.100 0.026 0.000 1.358 63 Y CB 0.420 38.901 38.460 0.036 0.000 1.213 63 Y HN 0.076 nan 8.280 nan 0.000 0.525 64 N N 2.931 121.723 118.700 0.153 0.000 2.011 64 N HA -0.135 4.604 4.740 -0.002 0.000 0.199 64 N C -1.337 174.229 175.510 0.093 0.000 1.047 64 N CA 1.230 54.335 53.050 0.093 0.000 0.863 64 N CB -0.880 37.647 38.487 0.067 0.000 1.056 64 N HN 0.553 nan 8.380 nan 0.000 0.427 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.141 63.100 0.068 0.000 0.000 65 P CB 0.000 31.732 31.700 0.054 0.000 0.000