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 2pjy_1_B DATA FIRST_RESID 19 DATA SEQUENCE AGAVKFPQLc KFcDVRFSTc DNQKScMSNc SITSIcEKPQ EVcVAVWRKN DATA SEQUENCE DENITLETVc HDPKLPYHDF ILEDAASPKc IMKEKKKPGE TFFMcScSSD DATA SEQUENCE EcNDNIIF 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.577 177.584 -0.011 0.000 1.274 19 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 19 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 20 G N 1.313 110.102 108.800 -0.017 0.000 2.778 20 G HA2 0.609 4.569 3.960 -0.000 0.000 0.287 20 G HA3 0.609 4.569 3.960 -0.000 0.000 0.287 20 G C 0.504 175.380 174.900 -0.040 0.000 0.747 20 G CA 0.721 45.804 45.100 -0.030 0.000 1.961 20 G HN 1.767 nan 8.290 nan 0.000 0.539 21 A N 2.142 124.940 122.820 -0.038 0.000 2.440 21 A HA 0.454 4.774 4.320 -0.000 0.000 0.251 21 A C 0.583 178.093 177.584 -0.124 0.000 1.089 21 A CA -0.314 51.695 52.037 -0.047 0.000 0.779 21 A CB 0.687 19.679 19.000 -0.013 0.000 1.022 21 A HN 0.624 nan 8.150 nan 0.000 0.492 22 V N 3.691 123.475 119.914 -0.216 0.000 2.446 22 V HA 0.032 4.152 4.120 -0.000 0.000 0.276 22 V C 0.574 176.281 176.094 -0.645 0.000 1.030 22 V CA 0.148 62.166 62.300 -0.471 0.000 1.033 22 V CB 0.130 31.540 31.823 -0.687 0.000 0.993 22 V HN 0.822 nan 8.190 nan 0.000 0.477 23 K N 5.262 125.414 120.400 -0.415 0.000 2.383 23 K HA 0.346 4.666 4.320 -0.000 0.000 0.286 23 K C -0.670 175.709 176.600 -0.368 0.000 1.051 23 K CA 0.451 56.569 56.287 -0.281 0.000 0.974 23 K CB 0.079 32.498 32.500 -0.135 0.000 0.968 23 K HN 0.441 nan 8.250 nan 0.000 0.475 24 F N 5.457 125.408 119.950 0.001 0.000 2.408 24 F HA 0.311 4.838 4.527 -0.000 0.000 0.344 24 F C -1.283 174.519 175.800 0.004 0.000 1.112 24 F CA -2.027 55.974 58.000 0.003 0.000 1.096 24 F CB 0.864 39.865 39.000 0.003 0.000 1.129 24 F HN 0.491 nan 8.300 nan 0.000 0.486 25 P HA 0.098 nan 4.420 nan 0.000 0.272 25 P C -1.101 176.263 177.300 0.106 0.000 1.240 25 P CA -0.358 62.808 63.100 0.110 0.000 0.791 25 P CB 0.896 32.652 31.700 0.093 0.000 0.978 26 Q N -0.316 119.530 119.800 0.076 0.000 2.194 26 Q HA 0.501 4.841 4.340 -0.000 0.000 0.245 26 Q C -0.426 175.610 176.000 0.060 0.000 0.993 26 Q CA -1.041 54.798 55.803 0.061 0.000 0.930 26 Q CB 1.014 29.779 28.738 0.045 0.000 1.238 26 Q HN 0.365 nan 8.270 nan 0.000 0.486 27 L N 0.855 122.107 121.223 0.047 0.000 2.264 27 L HA 0.434 4.773 4.340 -0.000 0.000 0.289 27 L C -0.756 176.144 176.870 0.050 0.000 1.044 27 L CA -0.571 54.299 54.840 0.050 0.000 0.807 27 L CB 0.773 42.852 42.059 0.034 0.000 1.192 27 L HN 0.554 nan 8.230 nan 0.000 0.425 28 c N 1.802 120.447 118.600 0.074 0.000 2.889 28 c HA 0.472 5.041 4.570 -0.000 0.000 0.307 28 c C -0.182 173.961 174.090 0.090 0.000 1.251 28 c CA -1.337 55.029 56.329 0.061 0.000 1.593 28 c CB 2.376 44.912 42.510 0.045 0.000 2.104 28 c HN 0.584 nan 8.230 nan 0.000 0.476 29 K N 1.340 121.771 120.400 0.053 0.000 2.368 29 K HA 0.312 4.632 4.320 -0.000 0.000 0.282 29 K C -1.008 175.648 176.600 0.092 0.000 1.035 29 K CA 0.394 56.724 56.287 0.073 0.000 0.973 29 K CB 0.218 32.739 32.500 0.036 0.000 0.957 29 K HN 0.762 nan 8.250 nan 0.000 0.474 30 F N 2.537 122.498 119.950 0.018 0.000 2.710 30 F HA 0.141 4.668 4.527 0.000 0.000 0.345 30 F C 0.126 175.942 175.800 0.026 0.000 1.362 30 F CA -0.636 57.377 58.000 0.021 0.000 1.175 30 F CB 0.489 39.501 39.000 0.020 0.000 1.561 30 F HN 0.450 nan 8.300 nan 0.000 0.593 31 c N 1.342 120.080 118.600 0.229 0.000 3.228 31 c HA 0.181 4.750 4.570 -0.000 0.000 0.290 31 c C 0.748 174.931 174.090 0.155 0.000 1.301 31 c CA -0.097 56.339 56.329 0.178 0.000 1.703 31 c CB -1.209 41.364 42.510 0.104 0.000 2.141 31 c HN 0.837 nan 8.230 nan 0.000 0.656 32 D N 0.302 120.779 120.400 0.129 0.000 3.301 32 D HA -0.200 4.440 4.640 -0.000 0.000 0.217 32 D C 0.102 176.426 176.300 0.039 0.000 1.548 32 D CA 1.829 55.882 54.000 0.088 0.000 1.118 32 D CB -0.844 40.052 40.800 0.160 0.000 0.684 32 D HN 0.389 nan 8.370 nan 0.000 0.821 33 V N -0.181 119.747 119.914 0.023 0.000 2.425 33 V HA 0.407 4.527 4.120 -0.000 0.000 0.276 33 V C 0.530 176.570 176.094 -0.090 0.000 1.017 33 V CA 0.296 62.560 62.300 -0.060 0.000 1.062 33 V CB 0.264 32.037 31.823 -0.083 0.000 0.997 33 V HN 0.326 nan 8.190 nan 0.000 0.476 34 R N 3.662 124.086 120.500 -0.125 0.000 2.673 34 R HA 0.520 4.860 4.340 -0.000 0.000 0.281 34 R C -1.005 175.201 176.300 -0.156 0.000 0.991 34 R CA -0.747 55.307 56.100 -0.076 0.000 0.896 34 R CB 2.074 32.387 30.300 0.022 0.000 1.201 34 R HN 0.668 nan 8.270 nan 0.000 0.457 35 F N 0.682 120.625 119.950 -0.011 0.000 2.495 35 F HA 0.181 4.708 4.527 -0.000 0.000 0.365 35 F C 1.338 177.130 175.800 -0.013 0.000 1.090 35 F CA 0.763 58.746 58.000 -0.028 0.000 1.235 35 F CB 0.975 39.961 39.000 -0.023 0.000 1.119 35 F HN 0.225 nan 8.300 nan 0.000 0.562 36 S N 0.528 116.308 115.700 0.133 0.000 2.599 36 S HA 0.427 4.897 4.470 -0.000 0.000 0.294 36 S C 0.533 175.201 174.600 0.114 0.000 1.094 36 S CA -0.306 57.960 58.200 0.109 0.000 0.931 36 S CB 1.371 64.630 63.200 0.098 0.000 1.093 36 S HN 0.724 nan 8.310 nan 0.000 0.488 37 T N -0.561 114.061 114.554 0.114 0.000 3.086 37 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 37 T C 0.946 175.726 174.700 0.132 0.000 1.074 37 T CA -0.113 62.049 62.100 0.102 0.000 0.988 37 T CB -0.928 67.983 68.868 0.072 0.000 0.988 37 T HN 0.524 nan 8.240 nan 0.000 0.530 38 c N 3.505 122.225 118.600 0.201 0.000 2.693 38 c HA 0.437 5.007 4.570 -0.000 0.000 0.393 38 c C -0.154 174.137 174.090 0.334 0.000 1.348 38 c CA -0.450 56.033 56.329 0.256 0.000 1.508 38 c CB -2.350 40.383 42.510 0.372 0.000 2.295 38 c HN 0.643 nan 8.230 nan 0.000 0.605 39 D N 4.465 124.938 120.400 0.122 0.000 2.936 39 D HA 0.282 4.922 4.640 -0.000 0.000 0.238 39 D C -0.291 175.952 176.300 -0.095 0.000 1.248 39 D CA -0.180 53.877 54.000 0.096 0.000 0.903 39 D CB 0.657 41.527 40.800 0.117 0.000 1.544 39 D HN 0.567 nan 8.370 nan 0.000 0.543 40 N N 2.551 121.114 118.700 -0.228 0.000 2.686 40 N HA -0.232 4.507 4.740 -0.000 0.000 0.261 40 N C -1.082 174.271 175.510 -0.262 0.000 1.001 40 N CA 0.919 53.808 53.050 -0.269 0.000 0.764 40 N CB -0.680 37.731 38.487 -0.127 0.000 0.898 40 N HN 0.640 nan 8.380 nan 0.000 0.544 41 Q N -0.682 118.883 119.800 -0.393 0.000 2.389 41 Q HA 0.327 4.667 4.340 -0.000 0.000 0.277 41 Q C 0.653 176.533 176.000 -0.200 0.000 1.082 41 Q CA -0.823 54.841 55.803 -0.231 0.000 0.810 41 Q CB 1.957 30.616 28.738 -0.132 0.000 1.374 41 Q HN 0.026 nan 8.270 nan 0.000 0.422 42 K N -0.095 120.265 120.400 -0.065 0.000 2.228 42 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 42 K C 0.053 176.705 176.600 0.087 0.000 1.051 42 K CA 0.705 57.001 56.287 0.016 0.000 0.960 42 K CB 0.426 32.918 32.500 -0.013 0.000 0.743 42 K HN 0.598 nan 8.250 nan 0.000 0.458 43 S N -0.630 115.109 115.700 0.065 0.000 2.548 43 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 43 S C -0.844 173.789 174.600 0.055 0.000 1.129 43 S CA -1.140 57.085 58.200 0.042 0.000 0.931 43 S CB 1.794 64.992 63.200 -0.003 0.000 1.068 43 S HN 0.045 nan 8.310 nan 0.000 0.480 44 c N 3.110 121.737 118.600 0.045 0.000 2.698 44 c HA 0.619 5.189 4.570 -0.000 0.000 0.309 44 c C -0.139 173.967 174.090 0.027 0.000 1.186 44 c CA -0.685 55.681 56.329 0.062 0.000 1.474 44 c CB 1.467 44.064 42.510 0.144 0.000 2.020 44 c HN 0.981 nan 8.230 nan 0.000 0.474 45 M N 2.249 121.870 119.600 0.035 0.000 2.277 45 M HA 0.205 4.685 4.480 -0.000 0.000 0.350 45 M C 1.414 177.740 176.300 0.044 0.000 1.180 45 M CA -0.060 55.256 55.300 0.027 0.000 1.103 45 M CB 1.725 34.339 32.600 0.024 0.000 1.577 45 M HN 0.905 nan 8.290 nan 0.000 0.459 46 S N 1.420 117.140 115.700 0.034 0.000 2.402 46 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 46 S C 0.738 175.368 174.600 0.051 0.000 1.021 46 S CA 1.098 59.325 58.200 0.044 0.000 0.974 46 S CB -0.381 62.837 63.200 0.029 0.000 0.800 46 S HN 0.904 nan 8.310 nan 0.000 0.484 47 N N 0.003 118.730 118.700 0.044 0.000 2.710 47 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 47 N C -0.541 174.998 175.510 0.048 0.000 1.059 47 N CA 0.990 54.067 53.050 0.045 0.000 0.720 47 N CB -2.291 36.225 38.487 0.050 0.000 0.983 47 N HN 0.672 nan 8.380 nan 0.000 0.544 48 c N 0.891 119.519 118.600 0.047 0.000 2.239 48 c HA 0.504 5.074 4.570 -0.000 0.000 0.325 48 c C 1.998 176.119 174.090 0.051 0.000 1.231 48 c CA 0.020 56.381 56.329 0.054 0.000 1.652 48 c CB -0.518 42.027 42.510 0.059 0.000 2.284 48 c HN 0.543 nan 8.230 nan 0.000 0.499 49 S N 4.758 120.488 115.700 0.050 0.000 2.447 49 S HA 0.012 4.482 4.470 -0.000 0.000 0.233 49 S C 0.509 175.136 174.600 0.046 0.000 1.006 49 S CA 0.631 58.856 58.200 0.042 0.000 0.957 49 S CB -0.392 62.830 63.200 0.037 0.000 0.773 49 S HN 0.793 nan 8.310 nan 0.000 0.507 50 I N 2.947 123.553 120.570 0.061 0.000 2.308 50 I HA 0.161 4.331 4.170 -0.000 0.000 0.293 50 I C -0.380 175.789 176.117 0.086 0.000 1.078 50 I CA -0.001 61.340 61.300 0.069 0.000 1.292 50 I CB 0.618 38.669 38.000 0.085 0.000 1.423 50 I HN 0.013 nan 8.210 nan 0.000 0.493 51 T N 4.793 119.385 114.554 0.064 0.000 2.743 51 T HA 0.231 4.581 4.350 -0.000 0.000 0.292 51 T C -0.028 174.712 174.700 0.067 0.000 0.972 51 T CA -0.306 61.835 62.100 0.068 0.000 0.967 51 T CB 1.008 69.902 68.868 0.045 0.000 0.926 51 T HN 0.522 nan 8.240 nan 0.000 0.459 52 S N 3.032 118.793 115.700 0.102 0.000 2.501 52 S HA 0.594 5.064 4.470 -0.000 0.000 0.301 52 S C 0.008 174.659 174.600 0.085 0.000 1.096 52 S CA -0.870 57.377 58.200 0.079 0.000 1.063 52 S CB 0.373 63.621 63.200 0.080 0.000 1.042 52 S HN 0.582 nan 8.310 nan 0.000 0.494 53 I N 4.062 124.662 120.570 0.051 0.000 2.505 53 I HA 0.137 4.307 4.170 -0.000 0.000 0.287 53 I C 0.467 176.626 176.117 0.071 0.000 1.104 53 I CA -0.474 60.860 61.300 0.057 0.000 1.387 53 I CB -0.074 37.951 38.000 0.041 0.000 1.404 53 I HN 0.532 nan 8.210 nan 0.000 0.528 54 c N 5.439 124.100 118.600 0.102 0.000 2.634 54 c HA -0.061 4.509 4.570 -0.000 0.000 0.417 54 c C 2.157 176.295 174.090 0.080 0.000 1.334 54 c CA -0.157 56.247 56.329 0.125 0.000 1.829 54 c CB -0.192 42.389 42.510 0.117 0.000 2.665 54 c HN 0.884 nan 8.230 nan 0.000 0.614 55 E N 1.131 121.376 120.200 0.075 0.000 2.077 55 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 55 E C 0.312 176.934 176.600 0.037 0.000 0.989 55 E CA 1.136 57.560 56.400 0.041 0.000 0.800 55 E CB 0.190 29.910 29.700 0.033 0.000 0.746 55 E HN 0.626 nan 8.360 nan 0.000 0.452 56 K N 0.142 120.566 120.400 0.040 0.000 2.207 56 K HA 0.190 4.510 4.320 -0.000 0.000 0.255 56 K C -2.019 174.589 176.600 0.014 0.000 0.941 56 K CA -1.948 54.350 56.287 0.018 0.000 0.825 56 K CB 1.830 34.334 32.500 0.007 0.000 1.119 56 K HN -0.108 nan 8.250 nan 0.000 0.430 57 P HA -0.254 nan 4.420 nan 0.000 0.216 57 P C 0.810 178.107 177.300 -0.005 0.000 1.150 57 P CA 1.466 64.562 63.100 -0.007 0.000 0.837 57 P CB 0.315 31.985 31.700 -0.051 0.000 0.786 58 Q N 0.078 119.867 119.800 -0.018 0.000 2.432 58 Q HA 0.025 4.364 4.340 -0.000 0.000 0.205 58 Q C 0.441 176.425 176.000 -0.026 0.000 0.945 58 Q CA 0.502 56.291 55.803 -0.023 0.000 0.924 58 Q CB -0.608 28.109 28.738 -0.034 0.000 1.016 58 Q HN 0.338 nan 8.270 nan 0.000 0.503 59 E N 1.396 121.584 120.200 -0.020 0.000 2.415 59 E HA 0.218 4.568 4.350 -0.000 0.000 0.262 59 E C -0.164 176.432 176.600 -0.006 0.000 1.038 59 E CA 0.107 56.493 56.400 -0.024 0.000 0.921 59 E CB 1.125 30.830 29.700 0.008 0.000 0.950 59 E HN 0.233 nan 8.360 nan 0.000 0.438 60 V N -0.868 119.036 119.914 -0.017 0.000 3.126 60 V HA 0.432 4.552 4.120 -0.000 0.000 0.314 60 V C -0.157 175.924 176.094 -0.021 0.000 1.138 60 V CA -1.301 60.994 62.300 -0.008 0.000 1.034 60 V CB 1.394 33.213 31.823 -0.007 0.000 1.075 60 V HN 0.764 nan 8.190 nan 0.000 0.442 61 c N 1.530 120.116 118.600 -0.023 0.000 2.637 61 c HA 0.684 5.254 4.570 -0.000 0.000 0.418 61 c C 0.393 174.446 174.090 -0.061 0.000 1.319 61 c CA -0.174 56.126 56.329 -0.048 0.000 1.949 61 c CB -0.219 42.272 42.510 -0.032 0.000 2.639 61 c HN 0.718 nan 8.230 nan 0.000 0.594 62 V N 2.368 122.218 119.914 -0.106 0.000 2.789 62 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 62 V C -0.062 175.986 176.094 -0.077 0.000 1.073 62 V CA -0.375 61.870 62.300 -0.092 0.000 0.921 62 V CB 1.884 33.607 31.823 -0.167 0.000 1.009 62 V HN 1.072 nan 8.190 nan 0.000 0.426 63 A N 3.758 126.562 122.820 -0.028 0.000 2.353 63 A HA 0.862 5.182 4.320 -0.000 0.000 0.299 63 A C -1.215 176.387 177.584 0.029 0.000 1.089 63 A CA -0.507 51.523 52.037 -0.010 0.000 0.736 63 A CB 1.689 20.669 19.000 -0.034 0.000 1.195 63 A HN 0.699 nan 8.150 nan 0.000 0.447 64 V N 2.132 122.066 119.914 0.033 0.000 2.409 64 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 64 V C -0.958 175.108 176.094 -0.046 0.000 1.020 64 V CA -0.334 61.937 62.300 -0.048 0.000 0.848 64 V CB 1.277 33.050 31.823 -0.084 0.000 0.990 64 V HN 0.911 nan 8.190 nan 0.000 0.430 65 W N 6.707 127.880 121.300 -0.213 0.000 2.361 65 W HA 0.670 5.330 4.660 -0.000 0.000 0.314 65 W C 0.020 176.413 176.519 -0.210 0.000 1.041 65 W CA -0.525 56.758 57.345 -0.103 0.000 1.241 65 W CB 0.971 30.506 29.460 0.125 0.000 1.279 65 W HN 0.433 nan 8.180 nan 0.000 0.436 66 R N 4.971 125.076 120.500 -0.658 0.000 2.621 66 R HA 0.475 4.815 4.340 -0.000 0.000 0.292 66 R C -1.154 174.679 176.300 -0.778 0.000 0.969 66 R CA -1.175 54.567 56.100 -0.596 0.000 0.887 66 R CB 2.486 32.527 30.300 -0.431 0.000 1.180 66 R HN 0.350 nan 8.270 nan 0.000 0.450 67 K N 2.859 122.918 120.400 -0.568 0.000 2.535 67 K HA 0.207 4.527 4.320 -0.000 0.000 0.250 67 K C -0.943 175.566 176.600 -0.151 0.000 0.948 67 K CA -0.633 55.393 56.287 -0.435 0.000 0.796 67 K CB 1.060 33.225 32.500 -0.557 0.000 1.216 67 K HN 0.707 nan 8.250 nan 0.000 0.432 68 N N 2.030 120.672 118.700 -0.096 0.000 2.948 68 N HA 0.168 4.908 4.740 -0.000 0.000 0.323 68 N C 0.252 175.758 175.510 -0.006 0.000 1.374 68 N CA -0.033 53.001 53.050 -0.027 0.000 0.765 68 N CB -0.148 38.330 38.487 -0.015 0.000 1.152 68 N HN 0.439 nan 8.380 nan 0.000 0.528 69 D N -0.549 119.854 120.400 0.006 0.000 2.234 69 D HA -0.027 4.612 4.640 -0.000 0.000 0.205 69 D C 0.891 177.197 176.300 0.009 0.000 0.962 69 D CA 1.066 55.072 54.000 0.011 0.000 0.855 69 D CB 0.302 41.110 40.800 0.013 0.000 0.951 69 D HN 0.592 nan 8.370 nan 0.000 0.500 70 E N 0.386 120.591 120.200 0.009 0.000 2.046 70 E HA 0.029 4.379 4.350 -0.000 0.000 0.199 70 E C 0.423 177.032 176.600 0.014 0.000 0.948 70 E CA 0.313 56.721 56.400 0.014 0.000 0.876 70 E CB 0.234 29.949 29.700 0.025 0.000 0.901 70 E HN 0.223 nan 8.360 nan 0.000 0.479 71 N N -0.369 118.348 118.700 0.027 0.000 3.102 71 N HA 0.417 5.157 4.740 -0.000 0.000 0.299 71 N C -1.339 174.161 175.510 -0.017 0.000 1.482 71 N CA -0.714 52.358 53.050 0.038 0.000 0.785 71 N CB 0.846 39.391 38.487 0.096 0.000 1.680 71 N HN -0.046 nan 8.380 nan 0.000 0.594 72 I N -0.232 120.320 120.570 -0.029 0.000 2.460 72 I HA 0.539 4.709 4.170 -0.000 0.000 0.298 72 I C -0.270 175.718 176.117 -0.215 0.000 0.989 72 I CA -0.702 60.455 61.300 -0.239 0.000 1.173 72 I CB 1.955 39.803 38.000 -0.253 0.000 1.338 72 I HN 0.713 nan 8.210 nan 0.000 0.456 73 T N 3.463 117.760 114.554 -0.430 0.000 2.886 73 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 73 T C -0.947 173.531 174.700 -0.370 0.000 1.012 73 T CA -0.737 61.110 62.100 -0.422 0.000 0.982 73 T CB 1.915 70.478 68.868 -0.509 0.000 1.018 73 T HN 0.354 nan 8.240 nan 0.000 0.451 74 L N 1.413 122.511 121.223 -0.208 0.000 2.362 74 L HA 0.669 5.009 4.340 -0.000 0.000 0.275 74 L C -0.445 176.390 176.870 -0.059 0.000 0.998 74 L CA -0.498 54.295 54.840 -0.079 0.000 0.820 74 L CB 1.831 43.921 42.059 0.052 0.000 1.270 74 L HN 0.920 nan 8.230 nan 0.000 0.415 75 E N 1.990 122.172 120.200 -0.030 0.000 2.171 75 E HA 0.627 4.977 4.350 -0.000 0.000 0.271 75 E C -1.396 175.200 176.600 -0.006 0.000 0.916 75 E CA -0.542 55.857 56.400 -0.000 0.000 0.774 75 E CB 1.372 31.108 29.700 0.060 0.000 1.128 75 E HN 0.677 nan 8.360 nan 0.000 0.403 76 T N 0.383 114.911 114.554 -0.043 0.000 2.881 76 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 76 T C -0.606 173.901 174.700 -0.323 0.000 0.990 76 T CA -0.717 61.316 62.100 -0.111 0.000 0.976 76 T CB 1.100 69.941 68.868 -0.045 0.000 0.970 76 T HN 0.156 nan 8.240 nan 0.000 0.438 77 V N 0.441 120.069 119.914 -0.476 0.000 3.087 77 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 77 V C -0.088 175.599 176.094 -0.677 0.000 1.187 77 V CA -1.227 60.488 62.300 -0.975 0.000 0.999 77 V CB 1.787 33.186 31.823 -0.707 0.000 1.049 77 V HN 1.128 nan 8.190 nan 0.000 0.431 78 c N 2.140 120.321 118.600 -0.699 0.000 2.452 78 c HA 0.781 5.351 4.570 -0.000 0.000 0.379 78 c C -0.028 174.020 174.090 -0.070 0.000 1.275 78 c CA 0.300 56.555 56.329 -0.124 0.000 2.056 78 c CB -0.549 42.085 42.510 0.205 0.000 2.506 78 c HN 1.027 nan 8.230 nan 0.000 0.560 79 H N 0.681 119.643 119.070 -0.180 0.000 3.046 79 H HA 0.272 4.828 4.556 -0.000 0.000 0.363 79 H C -0.857 174.417 175.328 -0.091 0.000 1.203 79 H CA -0.411 55.522 56.048 -0.192 0.000 1.169 79 H CB 1.184 30.693 29.762 -0.420 0.000 1.851 79 H HN 0.701 nan 8.280 nan 0.000 0.546 80 D N 4.352 124.348 120.400 -0.674 0.000 2.417 80 D HA 0.022 4.662 4.640 -0.000 0.000 0.250 80 D C -1.645 174.432 176.300 -0.371 0.000 1.166 80 D CA -1.218 52.517 54.000 -0.441 0.000 0.881 80 D CB 1.663 42.243 40.800 -0.368 0.000 1.164 80 D HN 0.367 nan 8.370 nan 0.000 0.467 81 P HA -0.122 nan 4.420 nan 0.000 0.213 81 P C 0.244 177.535 177.300 -0.015 0.000 1.170 81 P CA 1.432 64.507 63.100 -0.042 0.000 0.902 81 P CB 0.186 31.872 31.700 -0.024 0.000 0.789 82 K N -0.548 119.832 120.400 -0.033 0.000 3.226 82 K HA 0.240 4.560 4.320 -0.000 0.000 0.268 82 K C -0.417 176.182 176.600 -0.002 0.000 1.217 82 K CA -0.216 56.069 56.287 -0.003 0.000 1.242 82 K CB -0.529 31.967 32.500 -0.005 0.000 1.389 82 K HN 0.040 nan 8.250 nan 0.000 0.406 83 L N 1.105 122.337 121.223 0.013 0.000 2.493 83 L HA 0.361 4.701 4.340 -0.000 0.000 0.265 83 L C -2.684 174.358 176.870 0.286 0.000 0.954 83 L CA -2.115 52.771 54.840 0.076 0.000 0.844 83 L CB 1.927 43.964 42.059 -0.037 0.000 1.302 83 L HN -0.002 nan 8.230 nan 0.000 0.405 84 P HA 0.097 nan 4.420 nan 0.000 0.271 84 P C -1.736 175.751 177.300 0.313 0.000 1.220 84 P CA 0.198 63.439 63.100 0.235 0.000 0.768 84 P CB 0.308 32.063 31.700 0.092 0.000 0.848 85 Y N 3.526 123.895 120.300 0.116 0.000 2.331 85 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 85 Y C 1.017 177.013 175.900 0.160 0.000 0.960 85 Y CA -0.086 57.976 58.100 -0.063 0.000 1.130 85 Y CB 0.552 38.832 38.460 -0.301 0.000 1.164 85 Y HN 0.556 nan 8.280 nan 0.000 0.458 86 H N 3.726 122.660 119.070 -0.226 0.000 2.899 86 H HA -0.199 4.357 4.556 -0.000 0.000 0.282 86 H C -0.434 174.783 175.328 -0.186 0.000 1.198 86 H CA 1.223 57.217 56.048 -0.090 0.000 1.140 86 H CB -1.022 28.873 29.762 0.221 0.000 1.317 86 H HN 0.866 nan 8.280 nan 0.000 0.375 87 D N -2.126 118.175 120.400 -0.166 0.000 2.835 87 D HA -0.180 4.460 4.640 -0.000 0.000 0.230 87 D C -0.455 175.477 176.300 -0.614 0.000 1.130 87 D CA 1.371 55.152 54.000 -0.365 0.000 0.738 87 D CB -1.693 38.828 40.800 -0.466 0.000 1.090 87 D HN 0.323 nan 8.370 nan 0.000 0.433 88 F N -0.391 119.580 119.950 0.035 0.000 2.588 88 F HA 0.511 5.037 4.527 -0.000 0.000 0.310 88 F C 1.015 176.875 175.800 0.100 0.000 1.082 88 F CA -1.453 56.577 58.000 0.050 0.000 0.929 88 F CB 1.064 40.095 39.000 0.051 0.000 1.254 88 F HN -0.124 nan 8.300 nan 0.000 0.455 89 I N 0.141 120.888 120.570 0.295 0.000 3.079 89 I HA 0.412 4.582 4.170 -0.000 0.000 0.295 89 I C -0.776 175.460 176.117 0.198 0.000 1.094 89 I CA -0.441 60.978 61.300 0.199 0.000 1.295 89 I CB 0.750 38.832 38.000 0.138 0.000 1.443 89 I HN 0.451 nan 8.210 nan 0.000 0.607 90 L N 3.281 124.593 121.223 0.149 0.000 2.502 90 L HA 0.389 4.729 4.340 -0.000 0.000 0.247 90 L C 0.080 176.997 176.870 0.078 0.000 1.180 90 L CA -0.409 54.505 54.840 0.123 0.000 0.956 90 L CB 0.350 42.489 42.059 0.133 0.000 1.282 90 L HN 0.654 nan 8.230 nan 0.000 0.470 91 E N 1.053 121.295 120.200 0.070 0.000 2.397 91 E HA -0.007 4.343 4.350 -0.000 0.000 0.254 91 E C 0.433 177.056 176.600 0.037 0.000 1.231 91 E CA 0.194 56.623 56.400 0.047 0.000 0.954 91 E CB 0.485 30.211 29.700 0.043 0.000 1.024 91 E HN 0.681 nan 8.360 nan 0.000 0.481 92 D N -1.577 118.838 120.400 0.025 0.000 2.782 92 D HA -0.263 4.377 4.640 -0.000 0.000 0.231 92 D C 0.520 176.828 176.300 0.014 0.000 1.163 92 D CA 1.102 55.112 54.000 0.016 0.000 0.680 92 D CB -1.337 39.471 40.800 0.013 0.000 1.062 92 D HN 0.408 nan 8.370 nan 0.000 0.425 93 A N -0.310 122.521 122.820 0.018 0.000 2.067 93 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 93 A C 2.477 180.065 177.584 0.007 0.000 1.156 93 A CA 1.277 53.322 52.037 0.015 0.000 0.683 93 A CB -0.344 18.668 19.000 0.020 0.000 0.808 93 A HN 0.845 nan 8.150 nan 0.000 0.455 94 A N -0.564 122.260 122.820 0.007 0.000 2.167 94 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 94 A C 1.476 179.061 177.584 0.002 0.000 1.151 94 A CA 0.766 52.806 52.037 0.005 0.000 0.735 94 A CB -0.520 18.483 19.000 0.005 0.000 0.802 94 A HN 0.415 nan 8.150 nan 0.000 0.467 95 S N 0.597 116.297 115.700 -0.000 0.000 2.549 95 S HA 0.234 4.704 4.470 -0.000 0.000 0.286 95 S C -1.019 173.576 174.600 -0.008 0.000 1.314 95 S CA -0.900 57.297 58.200 -0.005 0.000 1.062 95 S CB 0.815 64.011 63.200 -0.008 0.000 0.865 95 S HN 0.299 nan 8.310 nan 0.000 0.498 96 P HA 0.058 nan 4.420 nan 0.000 0.227 96 P C -0.332 176.957 177.300 -0.018 0.000 1.161 96 P CA 0.785 63.879 63.100 -0.011 0.000 0.788 96 P CB 0.207 31.902 31.700 -0.008 0.000 0.822 97 K N -0.872 119.513 120.400 -0.025 0.000 2.208 97 K HA 0.378 4.698 4.320 -0.000 0.000 0.247 97 K C -0.747 175.823 176.600 -0.049 0.000 0.953 97 K CA -0.747 55.518 56.287 -0.038 0.000 0.837 97 K CB 1.683 34.159 32.500 -0.041 0.000 1.131 97 K HN -0.187 nan 8.250 nan 0.000 0.431 98 c N 4.147 122.705 118.600 -0.070 0.000 2.158 98 c HA 0.380 4.950 4.570 -0.000 0.000 0.350 98 c C -0.196 173.813 174.090 -0.135 0.000 1.064 98 c CA -0.563 55.712 56.329 -0.090 0.000 1.507 98 c CB -1.795 40.656 42.510 -0.099 0.000 1.934 98 c HN 0.522 nan 8.230 nan 0.000 0.479 99 I N 7.006 127.512 120.570 -0.106 0.000 2.304 99 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 99 I C 0.368 176.419 176.117 -0.109 0.000 1.018 99 I CA -0.094 61.134 61.300 -0.121 0.000 1.260 99 I CB 0.817 38.776 38.000 -0.067 0.000 1.390 99 I HN 0.368 nan 8.210 nan 0.000 0.475 100 M N 5.778 125.263 119.600 -0.192 0.000 2.243 100 M HA 0.296 4.776 4.480 -0.000 0.000 0.341 100 M C -0.339 176.041 176.300 0.133 0.000 1.130 100 M CA 0.159 55.409 55.300 -0.083 0.000 1.162 100 M CB 0.448 32.842 32.600 -0.344 0.000 1.497 100 M HN 0.431 nan 8.290 nan 0.000 0.456 101 K N 0.997 121.528 120.400 0.218 0.000 2.482 101 K HA 0.290 4.610 4.320 -0.000 0.000 0.251 101 K C -0.798 175.808 176.600 0.010 0.000 0.936 101 K CA -0.594 55.784 56.287 0.152 0.000 0.791 101 K CB 2.475 35.002 32.500 0.045 0.000 1.213 101 K HN 0.555 nan 8.250 nan 0.000 0.428 102 E N 2.663 122.749 120.200 -0.190 0.000 2.392 102 E HA 0.052 4.402 4.350 -0.000 0.000 0.264 102 E C -0.723 175.658 176.600 -0.366 0.000 1.024 102 E CA 0.043 56.050 56.400 -0.655 0.000 0.903 102 E CB 0.607 29.958 29.700 -0.581 0.000 0.963 102 E HN 0.191 nan 8.360 nan 0.000 0.432 103 K N 3.187 123.370 120.400 -0.363 0.000 2.378 103 K HA 0.318 4.637 4.320 -0.000 0.000 0.252 103 K C -0.898 175.587 176.600 -0.191 0.000 0.931 103 K CA -0.967 55.097 56.287 -0.372 0.000 0.794 103 K CB 1.651 33.640 32.500 -0.851 0.000 1.181 103 K HN 0.307 nan 8.250 nan 0.000 0.425 104 K N 2.891 123.241 120.400 -0.082 0.000 2.310 104 K HA 0.221 4.541 4.320 -0.000 0.000 0.290 104 K C -0.301 176.315 176.600 0.026 0.000 1.077 104 K CA -0.004 56.278 56.287 -0.009 0.000 0.922 104 K CB 0.465 32.973 32.500 0.014 0.000 1.057 104 K HN 0.410 nan 8.250 nan 0.000 0.479 105 K N 3.278 123.688 120.400 0.017 0.000 2.513 105 K HA 0.298 4.618 4.320 -0.000 0.000 0.251 105 K C -2.594 174.024 176.600 0.031 0.000 0.939 105 K CA -1.849 54.452 56.287 0.022 0.000 0.793 105 K CB 2.398 34.914 32.500 0.025 0.000 1.241 105 K HN 0.286 nan 8.250 nan 0.000 0.431 106 P HA 0.003 nan 4.420 nan 0.000 0.266 106 P C 0.519 177.836 177.300 0.029 0.000 1.215 106 P CA 0.543 63.656 63.100 0.021 0.000 0.763 106 P CB 0.488 32.194 31.700 0.011 0.000 0.806 107 G N 2.010 110.830 108.800 0.032 0.000 2.179 107 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 107 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 107 G C -0.043 174.884 174.900 0.045 0.000 1.010 107 G CA 0.499 45.620 45.100 0.035 0.000 0.736 107 G HN 0.721 nan 8.290 nan 0.000 0.513 108 E N 0.238 120.476 120.200 0.063 0.000 2.265 108 E HA 0.561 4.911 4.350 -0.000 0.000 0.262 108 E C -0.094 176.583 176.600 0.128 0.000 0.889 108 E CA -0.450 56.004 56.400 0.090 0.000 0.789 108 E CB 0.868 30.637 29.700 0.115 0.000 1.221 108 E HN 0.055 nan 8.360 nan 0.000 0.414 109 T N 4.919 119.555 114.554 0.136 0.000 2.727 109 T HA 0.304 4.654 4.350 -0.000 0.000 0.295 109 T C -0.768 174.099 174.700 0.279 0.000 0.915 109 T CA 0.019 62.254 62.100 0.225 0.000 1.066 109 T CB -0.349 68.725 68.868 0.344 0.000 0.891 109 T HN 0.314 nan 8.240 nan 0.000 0.516 110 F N 3.584 123.543 119.950 0.015 0.000 2.495 110 F HA 0.691 5.218 4.527 -0.000 0.000 0.327 110 F C -1.076 174.603 175.800 -0.201 0.000 1.103 110 F CA -1.300 56.683 58.000 -0.029 0.000 0.949 110 F CB 1.069 39.988 39.000 -0.135 0.000 1.142 110 F HN 0.452 nan 8.300 nan 0.000 0.457 111 F N 5.853 125.802 119.950 -0.002 0.000 2.591 111 F HA 0.607 5.134 4.527 -0.000 0.000 0.309 111 F C -0.603 175.179 175.800 -0.031 0.000 1.098 111 F CA -0.687 57.379 58.000 0.109 0.000 0.937 111 F CB 2.289 41.456 39.000 0.278 0.000 1.250 111 F HN 0.349 nan 8.300 nan 0.000 0.447 112 M N 4.228 123.949 119.600 0.203 0.000 2.421 112 M HA 0.674 5.154 4.480 -0.000 0.000 0.287 112 M C -1.832 174.512 176.300 0.075 0.000 1.183 112 M CA -0.319 55.054 55.300 0.121 0.000 0.916 112 M CB 1.658 34.367 32.600 0.182 0.000 1.701 112 M HN 0.840 nan 8.290 nan 0.000 0.470 113 c N 1.130 119.747 118.600 0.028 0.000 2.802 113 c HA 1.023 5.593 4.570 -0.000 0.000 0.307 113 c C -0.512 173.580 174.090 0.003 0.000 1.222 113 c CA -0.672 55.653 56.329 -0.006 0.000 1.580 113 c CB 1.278 43.743 42.510 -0.075 0.000 2.119 113 c HN 0.928 nan 8.230 nan 0.000 0.479 114 S N 0.502 116.204 115.700 0.004 0.000 2.538 114 S HA 0.885 5.355 4.470 -0.000 0.000 0.288 114 S C -0.503 174.093 174.600 -0.007 0.000 1.108 114 S CA -0.429 57.774 58.200 0.005 0.000 0.971 114 S CB 0.643 63.863 63.200 0.032 0.000 1.041 114 S HN 2.156 nan 8.310 nan 0.000 0.483 115 c N 0.293 118.885 118.600 -0.013 0.000 2.985 115 c HA 0.910 5.480 4.570 -0.000 0.000 0.314 115 c C 0.066 174.151 174.090 -0.008 0.000 1.215 115 c CA -0.502 55.818 56.329 -0.014 0.000 1.414 115 c CB 0.958 43.453 42.510 -0.024 0.000 1.842 115 c HN 1.105 nan 8.230 nan 0.000 0.477 116 S N 1.053 116.751 115.700 -0.004 0.000 2.497 116 S HA 0.631 5.101 4.470 -0.000 0.000 0.176 116 S C -0.394 174.209 174.600 0.004 0.000 1.445 116 S CA -0.060 58.141 58.200 0.002 0.000 1.092 116 S CB -0.065 63.138 63.200 0.005 0.000 1.216 116 S HN 1.407 nan 8.310 nan 0.000 0.486 117 S N 0.875 116.577 115.700 0.003 0.000 2.570 117 S HA 0.422 4.892 4.470 -0.000 0.000 0.270 117 S C -1.865 172.739 174.600 0.006 0.000 1.149 117 S CA -0.660 57.542 58.200 0.004 0.000 0.837 117 S CB 1.176 64.374 63.200 -0.003 0.000 1.124 117 S HN 0.506 nan 8.310 nan 0.000 0.465 118 D N 2.608 123.013 120.400 0.008 0.000 2.401 118 D HA 0.197 4.837 4.640 -0.000 0.000 0.254 118 D C 0.365 176.669 176.300 0.007 0.000 1.192 118 D CA 0.944 54.951 54.000 0.011 0.000 0.885 118 D CB 0.239 41.044 40.800 0.009 0.000 1.147 118 D HN 0.668 nan 8.370 nan 0.000 0.478 119 E N 0.295 120.502 120.200 0.011 0.000 2.586 119 E HA -0.295 4.054 4.350 -0.000 0.000 0.259 119 E C 1.142 177.740 176.600 -0.003 0.000 1.107 119 E CA 0.414 56.819 56.400 0.008 0.000 0.754 119 E CB -1.681 28.026 29.700 0.010 0.000 1.335 119 E HN 0.743 nan 8.360 nan 0.000 0.411 120 c N -0.218 118.377 118.600 -0.009 0.000 2.446 120 c HA -0.045 4.525 4.570 -0.000 0.000 0.279 120 c C 1.927 175.997 174.090 -0.032 0.000 1.366 120 c CA 0.588 56.905 56.329 -0.020 0.000 1.763 120 c CB -0.759 41.739 42.510 -0.020 0.000 1.929 120 c HN 0.576 nan 8.230 nan 0.000 0.509 121 N N 1.232 119.914 118.700 -0.030 0.000 2.449 121 N HA -0.051 4.689 4.740 -0.000 0.000 0.191 121 N C 0.791 176.283 175.510 -0.030 0.000 1.161 121 N CA 1.150 54.176 53.050 -0.040 0.000 0.863 121 N CB -0.753 37.708 38.487 -0.044 0.000 0.980 121 N HN 0.645 nan 8.380 nan 0.000 0.458 122 D N 0.600 120.989 120.400 -0.019 0.000 2.137 122 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 122 D C -0.229 176.061 176.300 -0.018 0.000 0.970 122 D CA 0.624 54.619 54.000 -0.008 0.000 0.837 122 D CB -0.136 40.665 40.800 0.000 0.000 0.981 122 D HN 0.178 nan 8.370 nan 0.000 0.475 123 N N 0.337 119.017 118.700 -0.034 0.000 2.500 123 N HA 0.197 4.937 4.740 -0.000 0.000 0.236 123 N C -1.250 174.204 175.510 -0.093 0.000 1.022 123 N CA -0.291 52.730 53.050 -0.049 0.000 0.935 123 N CB 0.114 38.576 38.487 -0.041 0.000 1.147 123 N HN 0.069 nan 8.380 nan 0.000 0.512 124 I N 4.543 125.041 120.570 -0.121 0.000 2.312 124 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 124 I C 0.036 175.937 176.117 -0.361 0.000 1.031 124 I CA -0.473 60.674 61.300 -0.255 0.000 1.293 124 I CB 0.695 38.543 38.000 -0.253 0.000 1.403 124 I HN 0.338 nan 8.210 nan 0.000 0.484 125 I N 6.548 126.865 120.570 -0.422 0.000 2.354 125 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 125 I C -0.394 175.408 176.117 -0.525 0.000 0.989 125 I CA -0.348 60.748 61.300 -0.339 0.000 1.188 125 I CB 0.899 38.792 38.000 -0.178 0.000 1.342 125 I HN 0.318 nan 8.210 nan 0.000 0.457 126 F N 0.000 119.827 119.950 -0.205 0.000 2.286 126 F HA 0.000 4.527 4.527 0.000 0.000 0.279 126 F CA 0.000 57.845 58.000 -0.258 0.000 1.383 126 F CB 0.000 38.743 39.000 -0.429 0.000 1.145 126 F HN 0.000 nan 8.300 nan 0.000 0.574