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 2v94_1_B DATA FIRST_RESID 2 DATA SEQUENCE EIKITEVKEN KLIGRKEIYF EIYHPGEPTP SRKDVKGKLV AXLDLNPETT DATA SEQUENCE VIQYIRSYFG SYKSKGYAKY YYDKDRXLYI EPEYILIRDG IIE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.774 176.600 0.290 0.000 1.382 2 E CA 0.000 56.532 56.400 0.220 0.000 0.976 2 E CB 0.000 29.825 29.700 0.209 0.000 0.812 3 I N 1.961 122.650 120.570 0.198 0.000 2.339 3 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 3 I C 0.109 176.351 176.117 0.209 0.000 0.994 3 I CA -0.560 60.858 61.300 0.197 0.000 1.191 3 I CB 1.350 39.361 38.000 0.020 0.000 1.343 3 I HN 0.120 nan 8.210 nan 0.000 0.458 4 K N 8.051 128.630 120.400 0.299 0.000 2.316 4 K HA 0.487 4.807 4.320 -0.000 0.000 0.267 4 K C -0.487 176.257 176.600 0.241 0.000 1.025 4 K CA -0.619 55.821 56.287 0.254 0.000 0.896 4 K CB 0.875 33.576 32.500 0.335 0.000 1.124 4 K HN 0.549 nan 8.250 nan 0.000 0.451 5 I N 4.500 125.177 120.570 0.178 0.000 2.668 5 I HA -0.087 4.083 4.170 -0.000 0.000 0.285 5 I C 1.540 177.753 176.117 0.159 0.000 1.168 5 I CA 0.304 61.715 61.300 0.186 0.000 1.424 5 I CB 0.934 39.000 38.000 0.110 0.000 1.377 5 I HN 0.793 nan 8.210 nan 0.000 0.560 6 T N 1.208 115.868 114.554 0.177 0.000 3.000 6 T HA 0.177 4.527 4.350 -0.000 0.000 0.248 6 T C 0.377 175.140 174.700 0.106 0.000 1.034 6 T CA -0.143 62.027 62.100 0.118 0.000 1.060 6 T CB 0.489 69.408 68.868 0.085 0.000 0.983 6 T HN 0.694 nan 8.240 nan 0.000 0.482 7 E N 0.111 120.412 120.200 0.168 0.000 2.451 7 E HA 0.499 4.849 4.350 -0.000 0.000 0.295 7 E C -2.282 174.454 176.600 0.227 0.000 0.966 7 E CA -0.701 55.798 56.400 0.165 0.000 0.808 7 E CB 2.422 32.186 29.700 0.106 0.000 1.242 7 E HN 0.065 nan 8.360 nan 0.000 0.412 8 V N 4.130 124.138 119.914 0.157 0.000 2.531 8 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 8 V C -0.673 175.498 176.094 0.129 0.000 1.034 8 V CA -0.730 61.654 62.300 0.141 0.000 0.865 8 V CB 1.844 33.721 31.823 0.089 0.000 0.995 8 V HN 0.559 nan 8.190 nan 0.000 0.424 9 K N 3.288 123.776 120.400 0.145 0.000 2.376 9 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 9 K C -0.809 175.856 176.600 0.108 0.000 0.939 9 K CA -0.808 55.551 56.287 0.120 0.000 0.809 9 K CB 2.119 34.702 32.500 0.139 0.000 1.121 9 K HN 0.507 nan 8.250 nan 0.000 0.425 10 E N 2.379 122.638 120.200 0.098 0.000 2.129 10 E HA 0.011 4.361 4.350 -0.000 0.000 0.283 10 E C -0.532 176.127 176.600 0.099 0.000 1.080 10 E CA -0.180 56.288 56.400 0.113 0.000 0.867 10 E CB 0.571 30.335 29.700 0.107 0.000 1.056 10 E HN 0.350 nan 8.360 nan 0.000 0.404 11 N N 3.535 122.294 118.700 0.098 0.000 2.555 11 N HA 0.010 4.750 4.740 -0.000 0.000 0.244 11 N C 0.492 176.059 175.510 0.095 0.000 1.114 11 N CA -0.010 53.090 53.050 0.084 0.000 0.963 11 N CB 0.320 38.849 38.487 0.070 0.000 1.276 11 N HN 0.239 nan 8.380 nan 0.000 0.510 12 K N 2.321 122.770 120.400 0.081 0.000 2.365 12 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 12 K C 1.610 178.252 176.600 0.069 0.000 1.045 12 K CA 0.398 56.729 56.287 0.073 0.000 0.962 12 K CB 0.404 32.932 32.500 0.047 0.000 0.759 12 K HN 0.454 nan 8.250 nan 0.000 0.469 13 L N 0.790 122.054 121.223 0.069 0.000 2.068 13 L HA -0.076 4.264 4.340 -0.000 0.000 0.204 13 L C 1.988 178.908 176.870 0.084 0.000 1.076 13 L CA 1.198 56.078 54.840 0.067 0.000 0.753 13 L CB 0.047 42.145 42.059 0.064 0.000 0.910 13 L HN 0.113 nan 8.230 nan 0.000 0.439 14 I N -0.396 120.233 120.570 0.098 0.000 2.584 14 I HA 0.030 4.200 4.170 -0.000 0.000 0.255 14 I C 1.140 177.343 176.117 0.144 0.000 1.145 14 I CA 0.793 62.170 61.300 0.128 0.000 1.462 14 I CB -0.243 37.837 38.000 0.132 0.000 1.102 14 I HN 0.491 nan 8.210 nan 0.000 0.433 15 G N 2.983 111.862 108.800 0.132 0.000 2.370 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.268 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.268 15 G C 0.035 175.027 174.900 0.154 0.000 1.122 15 G CA 0.121 45.338 45.100 0.195 0.000 0.963 15 G HN 0.599 nan 8.290 nan 0.000 0.500 16 R N -1.722 118.787 120.500 0.015 0.000 2.734 16 R HA 0.730 5.070 4.340 -0.000 0.000 0.271 16 R C -0.932 175.279 176.300 -0.148 0.000 1.021 16 R CA -1.286 54.613 56.100 -0.335 0.000 0.893 16 R CB 1.267 31.110 30.300 -0.761 0.000 1.244 16 R HN 0.068 nan 8.270 nan 0.000 0.464 17 K N 1.258 121.507 120.400 -0.251 0.000 2.227 17 K HA 0.192 4.512 4.320 -0.000 0.000 0.280 17 K C -0.881 175.669 176.600 -0.084 0.000 1.041 17 K CA -0.418 55.832 56.287 -0.062 0.000 0.905 17 K CB 1.584 34.075 32.500 -0.015 0.000 1.068 17 K HN 0.492 nan 8.250 nan 0.000 0.470 18 E N 3.843 124.055 120.200 0.020 0.000 2.081 18 E HA 0.265 4.615 4.350 -0.000 0.000 0.276 18 E C -0.649 175.984 176.600 0.056 0.000 0.950 18 E CA -0.295 56.154 56.400 0.083 0.000 0.776 18 E CB 1.128 30.948 29.700 0.199 0.000 1.094 18 E HN 0.346 nan 8.360 nan 0.000 0.402 19 I N 3.867 124.421 120.570 -0.026 0.000 2.382 19 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 19 I C -0.909 175.220 176.117 0.020 0.000 1.002 19 I CA -0.814 60.513 61.300 0.045 0.000 1.135 19 I CB 0.625 38.654 38.000 0.049 0.000 1.288 19 I HN 0.430 nan 8.210 nan 0.000 0.448 20 Y N 6.863 127.298 120.300 0.224 0.000 2.342 20 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 20 Y C -0.100 175.919 175.900 0.198 0.000 1.067 20 Y CA -0.707 57.461 58.100 0.112 0.000 1.128 20 Y CB 1.337 39.783 38.460 -0.023 0.000 1.200 20 Y HN 0.448 nan 8.280 nan 0.000 0.464 21 F N -1.508 118.526 119.950 0.140 0.000 2.693 21 F HA 0.693 5.220 4.527 0.000 0.000 0.309 21 F C -1.409 174.417 175.800 0.043 0.000 1.129 21 F CA -1.432 56.613 58.000 0.075 0.000 0.948 21 F CB 1.410 40.433 39.000 0.039 0.000 1.315 21 F HN 0.324 nan 8.300 nan 0.000 0.447 22 E N 1.858 122.145 120.200 0.146 0.000 2.202 22 E HA 0.653 5.003 4.350 -0.000 0.000 0.272 22 E C -1.244 175.385 176.600 0.049 0.000 0.951 22 E CA -0.949 55.412 56.400 -0.066 0.000 0.813 22 E CB 2.874 32.446 29.700 -0.214 0.000 1.151 22 E HN 0.555 nan 8.360 nan 0.000 0.398 23 I N 2.509 123.047 120.570 -0.053 0.000 2.378 23 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 23 I C -1.078 175.019 176.117 -0.033 0.000 0.992 23 I CA -0.695 60.664 61.300 0.098 0.000 1.154 23 I CB 0.689 38.815 38.000 0.210 0.000 1.315 23 I HN 0.402 nan 8.210 nan 0.000 0.448 24 Y N 4.902 125.354 120.300 0.255 0.000 2.331 24 Y HA 0.437 4.987 4.550 -0.000 0.000 0.338 24 Y C 0.435 176.503 175.900 0.280 0.000 0.992 24 Y CA -0.614 57.627 58.100 0.234 0.000 1.121 24 Y CB 1.008 39.592 38.460 0.208 0.000 1.184 24 Y HN 0.523 nan 8.280 nan 0.000 0.469 25 H N 1.380 120.650 119.070 0.334 0.000 2.806 25 H HA 0.274 4.830 4.556 0.000 0.000 0.218 25 H C -3.394 172.065 175.328 0.218 0.000 1.392 25 H CA -2.106 54.075 56.048 0.222 0.000 1.358 25 H CB 0.294 30.151 29.762 0.158 0.000 1.944 25 H HN 0.402 nan 8.280 nan 0.000 0.530 26 P HA 0.080 nan 4.420 nan 0.000 0.265 26 P C 1.184 178.515 177.300 0.051 0.000 1.193 26 P CA 1.796 64.906 63.100 0.017 0.000 0.765 26 P CB 0.805 32.454 31.700 -0.085 0.000 0.823 27 G N 1.731 110.560 108.800 0.048 0.000 2.168 27 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.263 27 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.263 27 G C -0.142 174.822 174.900 0.106 0.000 0.977 27 G CA 0.198 45.335 45.100 0.062 0.000 0.659 27 G HN 0.634 nan 8.290 nan 0.000 0.533 28 E N -0.058 120.251 120.200 0.182 0.000 2.433 28 E HA 0.545 4.895 4.350 -0.000 0.000 0.273 28 E C -2.619 174.155 176.600 0.290 0.000 0.950 28 E CA -2.062 54.461 56.400 0.205 0.000 0.796 28 E CB 2.316 32.140 29.700 0.207 0.000 1.330 28 E HN 0.135 nan 8.360 nan 0.000 0.455 29 P HA 0.003 nan 4.420 nan 0.000 0.274 29 P C -0.296 176.964 177.300 -0.067 0.000 1.246 29 P CA -0.332 62.835 63.100 0.112 0.000 0.795 29 P CB 0.294 32.025 31.700 0.052 0.000 1.006 30 T N -1.175 113.241 114.554 -0.230 0.000 2.916 30 T HA 0.271 4.621 4.350 -0.000 0.000 0.303 30 T C -2.183 172.344 174.700 -0.289 0.000 1.025 30 T CA -1.173 60.545 62.100 -0.638 0.000 1.142 30 T CB -0.901 67.781 68.868 -0.310 0.000 0.947 30 T HN 0.218 nan 8.240 nan 0.000 0.544 31 P HA 0.176 nan 4.420 nan 0.000 0.269 31 P C 0.173 177.447 177.300 -0.044 0.000 1.215 31 P CA -0.413 62.633 63.100 -0.090 0.000 0.780 31 P CB 0.347 32.020 31.700 -0.045 0.000 0.898 32 S N 1.933 117.623 115.700 -0.017 0.000 2.580 32 S HA 0.090 4.560 4.470 -0.000 0.000 0.266 32 S C 1.253 175.860 174.600 0.010 0.000 1.354 32 S CA -0.231 57.969 58.200 -0.001 0.000 1.008 32 S CB 0.472 63.673 63.200 0.002 0.000 0.898 32 S HN 0.313 nan 8.310 nan 0.000 0.555 33 R N 0.927 121.437 120.500 0.017 0.000 2.105 33 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 33 R C 2.401 178.707 176.300 0.010 0.000 1.135 33 R CA 1.875 57.989 56.100 0.022 0.000 0.967 33 R CB -0.371 29.939 30.300 0.017 0.000 0.861 33 R HN 0.809 nan 8.270 nan 0.000 0.442 34 K N 0.550 120.952 120.400 0.004 0.000 2.057 34 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 34 K C 1.277 177.874 176.600 -0.005 0.000 1.050 34 K CA 1.858 58.144 56.287 -0.003 0.000 0.935 34 K CB 0.085 32.585 32.500 -0.001 0.000 0.715 34 K HN 0.023 nan 8.250 nan 0.000 0.439 35 D N 0.104 120.504 120.400 -0.001 0.000 2.117 35 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 35 D C 1.946 178.243 176.300 -0.006 0.000 0.982 35 D CA 0.942 54.941 54.000 -0.002 0.000 0.828 35 D CB -0.178 40.624 40.800 0.003 0.000 0.967 35 D HN 0.007 nan 8.370 nan 0.000 0.464 36 V N 1.047 120.965 119.914 0.005 0.000 2.332 36 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 36 V C 2.442 178.507 176.094 -0.049 0.000 1.055 36 V CA 1.666 63.970 62.300 0.006 0.000 1.038 36 V CB -0.401 31.470 31.823 0.079 0.000 0.651 36 V HN 0.189 nan 8.190 nan 0.000 0.450 37 K N 0.208 120.587 120.400 -0.035 0.000 2.026 37 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 37 K C 2.170 178.731 176.600 -0.065 0.000 1.048 37 K CA 1.675 57.927 56.287 -0.057 0.000 0.929 37 K CB -0.636 31.844 32.500 -0.033 0.000 0.713 37 K HN 0.483 nan 8.250 nan 0.000 0.439 38 G N 1.122 109.896 108.800 -0.043 0.000 2.432 38 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 38 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 38 G C 1.517 176.385 174.900 -0.053 0.000 1.135 38 G CA 1.061 46.137 45.100 -0.040 0.000 0.767 38 G HN 0.256 nan 8.290 nan 0.000 0.550 39 K N -0.054 120.309 120.400 -0.061 0.000 2.062 39 K HA 0.096 4.416 4.320 -0.000 0.000 0.205 39 K C 2.264 178.793 176.600 -0.119 0.000 1.051 39 K CA 0.676 56.920 56.287 -0.071 0.000 0.941 39 K CB -0.575 31.892 32.500 -0.055 0.000 0.719 39 K HN 0.214 nan 8.250 nan 0.000 0.440 40 L N 0.062 121.179 121.223 -0.178 0.000 2.056 40 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 40 L C 2.000 178.760 176.870 -0.185 0.000 1.078 40 L CA 1.341 56.031 54.840 -0.251 0.000 0.749 40 L CB -0.435 41.398 42.059 -0.377 0.000 0.901 40 L HN 0.036 nan 8.230 nan 0.000 0.433 41 V N -0.050 119.781 119.914 -0.138 0.000 2.295 41 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 41 V C 1.842 177.879 176.094 -0.095 0.000 1.049 41 V CA 0.960 63.193 62.300 -0.111 0.000 1.024 41 V CB -1.100 30.683 31.823 -0.066 0.000 0.648 41 V HN 0.528 nan 8.190 nan 0.000 0.447 45 D N 1.970 122.301 120.400 -0.115 0.000 2.716 45 D HA -0.148 4.492 4.640 -0.000 0.000 0.239 45 D C -0.542 175.678 176.300 -0.133 0.000 1.125 45 D CA 0.871 54.815 54.000 -0.093 0.000 0.681 45 D CB -0.786 39.974 40.800 -0.066 0.000 1.070 45 D HN 0.272 nan 8.370 nan 0.000 0.432 46 L N 0.183 121.301 121.223 -0.175 0.000 2.343 46 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 46 L C 1.121 177.987 176.870 -0.006 0.000 1.056 46 L CA -1.036 53.656 54.840 -0.246 0.000 0.804 46 L CB 0.988 42.803 42.059 -0.407 0.000 1.203 46 L HN -0.006 nan 8.230 nan 0.000 0.440 47 N N 3.576 122.385 118.700 0.183 0.000 2.438 47 N HA 0.065 4.805 4.740 -0.000 0.000 0.267 47 N C -1.646 173.966 175.510 0.171 0.000 1.222 47 N CA -1.620 51.540 53.050 0.183 0.000 0.930 47 N CB 0.979 39.593 38.487 0.212 0.000 1.083 47 N HN 0.310 nan 8.380 nan 0.000 0.476 48 P HA -0.116 nan 4.420 nan 0.000 0.220 48 P C 0.294 177.618 177.300 0.039 0.000 1.148 48 P CA 1.206 64.335 63.100 0.048 0.000 0.803 48 P CB 0.364 32.074 31.700 0.015 0.000 0.782 49 E N -0.272 119.947 120.200 0.032 0.000 2.338 49 E HA -0.063 4.287 4.350 -0.000 0.000 0.197 49 E C 0.955 177.545 176.600 -0.017 0.000 1.007 49 E CA 1.429 57.830 56.400 0.002 0.000 0.849 49 E CB -0.349 29.350 29.700 -0.002 0.000 0.774 49 E HN 0.389 nan 8.360 nan 0.000 0.506 50 T N -2.083 112.467 114.554 -0.006 0.000 3.296 50 T HA 0.160 4.510 4.350 -0.000 0.000 0.285 50 T C 0.134 174.817 174.700 -0.028 0.000 1.014 50 T CA -0.521 61.533 62.100 -0.077 0.000 0.920 50 T CB 0.612 69.345 68.868 -0.224 0.000 1.143 50 T HN -0.244 nan 8.240 nan 0.000 0.522 51 T N 2.165 116.766 114.554 0.078 0.000 2.758 51 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 51 T C -0.575 174.138 174.700 0.023 0.000 0.981 51 T CA -0.433 61.737 62.100 0.117 0.000 0.965 51 T CB 1.585 70.526 68.868 0.122 0.000 0.927 51 T HN 0.155 nan 8.240 nan 0.000 0.448 52 V N 5.453 125.363 119.914 -0.007 0.000 2.378 52 V HA 0.407 4.527 4.120 -0.000 0.000 0.288 52 V C 0.135 176.151 176.094 -0.129 0.000 1.016 52 V CA -0.864 61.402 62.300 -0.056 0.000 0.840 52 V CB 1.285 33.100 31.823 -0.013 0.000 0.994 52 V HN 0.838 nan 8.190 nan 0.000 0.431 53 I N 4.074 124.579 120.570 -0.108 0.000 2.436 53 I HA 0.092 4.262 4.170 -0.000 0.000 0.289 53 I C 1.273 177.287 176.117 -0.172 0.000 1.083 53 I CA 0.129 61.357 61.300 -0.120 0.000 1.372 53 I CB 1.311 39.293 38.000 -0.030 0.000 1.408 53 I HN 0.687 nan 8.210 nan 0.000 0.516 54 Q N 7.317 126.930 119.800 -0.311 0.000 2.061 54 Q HA -0.025 4.315 4.340 -0.000 0.000 0.195 54 Q C -0.734 175.261 176.000 -0.008 0.000 0.967 54 Q CA 1.578 57.240 55.803 -0.235 0.000 0.829 54 Q CB 0.278 28.759 28.738 -0.428 0.000 0.900 54 Q HN 0.628 nan 8.270 nan 0.000 0.450 55 Y N -2.664 117.633 120.300 -0.004 0.000 2.609 55 Y HA 0.673 5.223 4.550 0.000 0.000 0.336 55 Y C -1.353 174.549 175.900 0.003 0.000 1.129 55 Y CA -1.982 56.134 58.100 0.027 0.000 1.040 55 Y CB 0.923 39.421 38.460 0.063 0.000 1.310 55 Y HN -0.131 nan 8.280 nan 0.000 0.460 56 I N 3.429 124.165 120.570 0.276 0.000 2.468 56 I HA 0.534 4.704 4.170 -0.000 0.000 0.285 56 I C -0.627 175.599 176.117 0.182 0.000 1.039 56 I CA -0.677 60.734 61.300 0.185 0.000 1.074 56 I CB 1.791 39.852 38.000 0.102 0.000 1.228 56 I HN 0.631 nan 8.210 nan 0.000 0.436 57 R N 3.024 123.631 120.500 0.178 0.000 2.778 57 R HA 0.555 4.895 4.340 -0.000 0.000 0.277 57 R C -0.462 175.887 176.300 0.081 0.000 0.977 57 R CA -0.762 55.385 56.100 0.078 0.000 0.950 57 R CB 2.346 32.636 30.300 -0.018 0.000 1.165 57 R HN 0.518 nan 8.270 nan 0.000 0.474 58 S N 0.868 116.603 115.700 0.058 0.000 2.565 58 S HA 0.144 4.614 4.470 -0.000 0.000 0.274 58 S C -1.214 173.453 174.600 0.111 0.000 1.309 58 S CA -0.339 57.911 58.200 0.083 0.000 1.043 58 S CB 0.392 63.618 63.200 0.042 0.000 0.939 58 S HN 0.478 nan 8.310 nan 0.000 0.504 59 Y N 5.410 125.730 120.300 0.034 0.000 2.575 59 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 59 Y C -0.194 175.847 175.900 0.234 0.000 0.979 59 Y CA -1.335 56.819 58.100 0.091 0.000 1.286 59 Y CB -0.632 37.858 38.460 0.050 0.000 1.093 59 Y HN 0.875 nan 8.280 nan 0.000 0.501 60 F N 3.099 122.777 119.950 -0.453 0.000 2.973 60 F HA -0.286 4.241 4.527 -0.000 0.000 0.299 60 F C 1.585 177.288 175.800 -0.162 0.000 0.737 60 F CA 1.301 59.087 58.000 -0.357 0.000 1.151 60 F CB -1.226 37.482 39.000 -0.486 0.000 1.440 60 F HN 0.866 nan 8.300 nan 0.000 0.367 61 G N 0.472 109.297 108.800 0.042 0.000 2.221 61 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.265 61 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.265 61 G C 0.458 175.415 174.900 0.095 0.000 1.041 61 G CA 0.689 45.829 45.100 0.066 0.000 0.807 61 G HN 1.270 nan 8.290 nan 0.000 0.502 62 S N -0.895 114.860 115.700 0.093 0.000 2.666 62 S HA 0.608 5.078 4.470 -0.000 0.000 0.279 62 S C 1.243 175.870 174.600 0.044 0.000 1.149 62 S CA 0.046 58.290 58.200 0.074 0.000 1.020 62 S CB 0.497 63.706 63.200 0.015 0.000 1.127 62 S HN 1.294 nan 8.310 nan 0.000 0.537 63 Y N -0.761 119.518 120.300 -0.035 0.000 2.632 63 Y HA 0.358 4.908 4.550 -0.000 0.000 0.301 63 Y C 0.565 176.298 175.900 -0.279 0.000 1.172 63 Y CA 0.024 57.977 58.100 -0.244 0.000 1.328 63 Y CB -0.285 38.096 38.460 -0.131 0.000 1.016 63 Y HN 0.544 nan 8.280 nan 0.000 0.529 64 K N 1.223 121.322 120.400 -0.501 0.000 2.244 64 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 64 K C -1.091 175.454 176.600 -0.090 0.000 0.951 64 K CA -0.582 55.446 56.287 -0.431 0.000 0.826 64 K CB 1.315 33.466 32.500 -0.580 0.000 1.108 64 K HN 0.128 nan 8.250 nan 0.000 0.433 65 S N 2.586 118.270 115.700 -0.027 0.000 2.638 65 S HA 0.521 4.991 4.470 -0.000 0.000 0.302 65 S C -1.297 173.275 174.600 -0.047 0.000 1.096 65 S CA -0.980 57.258 58.200 0.062 0.000 0.953 65 S CB 1.545 64.837 63.200 0.153 0.000 1.107 65 S HN 0.540 nan 8.310 nan 0.000 0.503 66 K N 0.419 120.813 120.400 -0.011 0.000 2.316 66 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 66 K C -0.257 176.279 176.600 -0.107 0.000 0.934 66 K CA -0.752 55.488 56.287 -0.079 0.000 0.802 66 K CB 2.065 34.562 32.500 -0.004 0.000 1.171 66 K HN 0.707 nan 8.250 nan 0.000 0.426 67 G N 0.938 109.384 108.800 -0.590 0.000 2.569 67 G HA2 0.500 4.460 3.960 -0.000 0.000 0.300 67 G HA3 0.500 4.460 3.960 -0.000 0.000 0.300 67 G C -2.123 172.171 174.900 -1.011 0.000 1.269 67 G CA -0.309 44.234 45.100 -0.929 0.000 0.959 67 G HN 0.452 nan 8.290 nan 0.000 0.478 68 Y N 0.480 120.126 120.300 -1.090 0.000 2.386 68 Y HA 0.718 5.268 4.550 0.000 0.000 0.334 68 Y C -0.571 175.052 175.900 -0.461 0.000 1.002 68 Y CA -1.606 55.947 58.100 -0.912 0.000 1.068 68 Y CB 1.553 39.259 38.460 -1.258 0.000 1.203 68 Y HN 0.868 nan 8.280 nan 0.000 0.443 69 A N 5.773 128.374 122.820 -0.365 0.000 2.401 69 A HA 0.832 5.152 4.320 -0.000 0.000 0.310 69 A C -1.416 175.885 177.584 -0.473 0.000 1.075 69 A CA -1.055 50.764 52.037 -0.362 0.000 0.746 69 A CB 1.407 20.375 19.000 -0.054 0.000 1.277 69 A HN 0.705 nan 8.150 nan 0.000 0.425 70 K N 0.577 120.731 120.400 -0.410 0.000 2.270 70 K HA 0.444 4.764 4.320 -0.000 0.000 0.255 70 K C -1.898 174.563 176.600 -0.233 0.000 0.936 70 K CA -0.365 55.710 56.287 -0.353 0.000 0.809 70 K CB 2.040 34.303 32.500 -0.395 0.000 1.131 70 K HN 0.635 nan 8.250 nan 0.000 0.427 71 Y N 2.925 122.959 120.300 -0.442 0.000 2.334 71 Y HA 0.295 4.845 4.550 -0.000 0.000 0.336 71 Y C -1.358 174.119 175.900 -0.705 0.000 0.960 71 Y CA -0.828 57.016 58.100 -0.426 0.000 1.164 71 Y CB 0.592 38.836 38.460 -0.360 0.000 1.155 71 Y HN 0.474 nan 8.280 nan 0.000 0.478 72 Y N 5.424 125.221 120.300 -0.838 0.000 2.308 72 Y HA 0.154 4.703 4.550 -0.000 0.000 0.329 72 Y C 0.181 175.494 175.900 -0.978 0.000 1.111 72 Y CA -0.235 57.434 58.100 -0.717 0.000 1.179 72 Y CB 0.685 38.917 38.460 -0.379 0.000 1.201 72 Y HN 0.659 nan 8.280 nan 0.000 0.483 73 Y N -0.193 119.974 120.300 -0.221 0.000 2.395 73 Y HA -0.043 4.507 4.550 -0.000 0.000 0.293 73 Y C 0.503 176.355 175.900 -0.080 0.000 1.123 73 Y CA 0.499 58.517 58.100 -0.137 0.000 1.227 73 Y CB 0.225 38.676 38.460 -0.015 0.000 1.012 73 Y HN 0.497 nan 8.280 nan 0.000 0.552 74 D N -0.928 119.518 120.400 0.077 0.000 2.757 74 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 74 D C 0.685 176.977 176.300 -0.014 0.000 1.168 74 D CA -0.469 53.556 54.000 0.041 0.000 0.870 74 D CB 1.260 42.099 40.800 0.064 0.000 1.411 74 D HN -0.145 nan 8.370 nan 0.000 0.525 75 K N 2.331 122.706 120.400 -0.043 0.000 2.113 75 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 75 K C 0.527 177.072 176.600 -0.093 0.000 1.047 75 K CA 1.550 57.789 56.287 -0.080 0.000 0.928 75 K CB 0.155 32.622 32.500 -0.055 0.000 0.716 75 K HN 0.464 nan 8.250 nan 0.000 0.446 76 D N 0.339 120.708 120.400 -0.052 0.000 2.144 76 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 76 D C 1.196 177.472 176.300 -0.039 0.000 0.984 76 D CA 0.805 54.781 54.000 -0.041 0.000 0.834 76 D CB -0.166 40.617 40.800 -0.029 0.000 0.955 76 D HN 0.105 nan 8.370 nan 0.000 0.465 80 Y N 1.315 121.528 120.300 -0.145 0.000 2.314 80 Y HA 0.092 4.642 4.550 -0.000 0.000 0.294 80 Y C 2.209 178.060 175.900 -0.081 0.000 1.119 80 Y CA 1.428 59.475 58.100 -0.089 0.000 1.179 80 Y CB 0.470 38.894 38.460 -0.060 0.000 1.025 80 Y HN -0.013 nan 8.280 nan 0.000 0.541 81 I N -0.377 120.136 120.570 -0.095 0.000 2.731 81 I HA -0.014 4.156 4.170 -0.000 0.000 0.260 81 I C 0.301 176.338 176.117 -0.132 0.000 1.138 81 I CA 0.703 61.943 61.300 -0.100 0.000 1.461 81 I CB -0.871 37.160 38.000 0.052 0.000 1.128 81 I HN 0.046 nan 8.210 nan 0.000 0.438 82 E N 2.872 122.955 120.200 -0.195 0.000 2.216 82 E HA 0.316 4.666 4.350 -0.000 0.000 0.279 82 E C -2.116 174.396 176.600 -0.146 0.000 0.997 82 E CA -1.994 54.308 56.400 -0.164 0.000 0.817 82 E CB 0.973 30.540 29.700 -0.222 0.000 1.096 82 E HN 0.104 nan 8.360 nan 0.000 0.393 83 P HA 0.138 nan 4.420 nan 0.000 0.274 83 P C 0.216 177.465 177.300 -0.084 0.000 1.231 83 P CA -0.117 62.954 63.100 -0.049 0.000 0.790 83 P CB 1.162 32.917 31.700 0.092 0.000 0.951 84 E N 0.786 120.985 120.200 -0.000 0.000 2.097 84 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 84 E C 1.847 178.451 176.600 0.006 0.000 1.000 84 E CA 1.615 58.013 56.400 -0.004 0.000 0.804 84 E CB -0.620 29.096 29.700 0.026 0.000 0.740 84 E HN 0.668 nan 8.360 nan 0.000 0.454 85 Y N -0.112 120.172 120.300 -0.027 0.000 2.274 85 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 85 Y C 1.920 177.810 175.900 -0.017 0.000 1.145 85 Y CA 0.864 58.953 58.100 -0.018 0.000 1.203 85 Y CB -0.355 38.098 38.460 -0.012 0.000 0.984 85 Y HN -0.070 nan 8.280 nan 0.000 0.533 86 I N 0.450 120.534 120.570 -0.811 0.000 2.286 86 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 86 I C 2.284 178.233 176.117 -0.280 0.000 1.104 86 I CA 1.121 62.041 61.300 -0.633 0.000 1.397 86 I CB -0.283 37.333 38.000 -0.640 0.000 1.072 86 I HN 0.313 nan 8.210 nan 0.000 0.417 87 L N 0.291 121.387 121.223 -0.212 0.000 2.156 87 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 87 L C 2.436 179.254 176.870 -0.087 0.000 1.095 87 L CA 1.252 56.011 54.840 -0.134 0.000 0.770 87 L CB -0.285 41.701 42.059 -0.122 0.000 0.914 87 L HN 0.215 nan 8.230 nan 0.000 0.439 88 I N -0.597 119.933 120.570 -0.067 0.000 2.235 88 I HA -0.238 3.932 4.170 -0.000 0.000 0.241 88 I C 2.807 178.912 176.117 -0.021 0.000 1.085 88 I CA 0.910 62.194 61.300 -0.027 0.000 1.378 88 I CB -0.296 37.707 38.000 0.004 0.000 1.076 88 I HN 0.180 nan 8.210 nan 0.000 0.415 89 R N 1.006 121.494 120.500 -0.021 0.000 2.117 89 R HA -0.218 4.122 4.340 -0.000 0.000 0.243 89 R C 1.043 177.330 176.300 -0.022 0.000 1.143 89 R CA 1.959 58.056 56.100 -0.006 0.000 0.968 89 R CB -0.152 30.149 30.300 0.002 0.000 0.863 89 R HN 0.294 nan 8.270 nan 0.000 0.444 90 D N -1.031 119.339 120.400 -0.050 0.000 2.336 90 D HA 0.108 4.748 4.640 -0.000 0.000 0.229 90 D C 0.790 177.070 176.300 -0.034 0.000 1.061 90 D CA 0.939 54.912 54.000 -0.045 0.000 0.875 90 D CB 0.450 41.210 40.800 -0.068 0.000 0.904 90 D HN 0.517 nan 8.370 nan 0.000 0.525 91 G N 0.820 109.603 108.800 -0.028 0.000 2.168 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.257 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.257 91 G C 1.085 175.970 174.900 -0.025 0.000 0.997 91 G CA 0.525 45.612 45.100 -0.021 0.000 0.708 91 G HN 0.437 nan 8.290 nan 0.000 0.520 92 I N -0.444 120.105 120.570 -0.036 0.000 2.339 92 I HA 0.159 4.329 4.170 -0.000 0.000 0.245 92 I C 1.038 177.133 176.117 -0.037 0.000 1.096 92 I CA 0.719 61.995 61.300 -0.039 0.000 1.408 92 I CB -0.089 37.877 38.000 -0.056 0.000 1.092 92 I HN 0.069 nan 8.210 nan 0.000 0.423 93 I N 0.883 121.429 120.570 -0.040 0.000 2.493 93 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 93 I C 0.314 176.417 176.117 -0.022 0.000 0.998 93 I CA -0.612 60.669 61.300 -0.032 0.000 1.137 93 I CB 1.368 39.345 38.000 -0.039 0.000 1.310 93 I HN 0.135 nan 8.210 nan 0.000 0.445 94 E N 0.000 120.190 120.200 -0.016 0.000 2.725 94 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 94 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 94 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 94 E HN 0.000 nan 8.360 nan 0.000 0.440