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 1fb2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.707 174.600 0.178 0.000 1.055 1 S CA 0.000 58.252 58.200 0.086 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 L N 3.899 125.255 121.223 0.222 0.000 2.357 2 L HA -0.143 4.193 4.340 -0.008 0.000 0.220 2 L C 2.217 179.205 176.870 0.197 0.000 1.123 2 L CA 1.345 56.354 54.840 0.282 0.000 0.782 2 L CB -0.405 41.787 42.059 0.222 0.000 0.910 2 L HN 0.742 nan 8.230 nan 0.000 0.442 3 L N -0.234 121.063 121.223 0.123 0.000 1.973 3 L HA -0.232 4.103 4.340 -0.008 0.000 0.208 3 L C 2.452 179.374 176.870 0.086 0.000 1.073 3 L CA 1.526 56.410 54.840 0.072 0.000 0.746 3 L CB -0.034 42.039 42.059 0.024 0.000 0.891 3 L HN 0.161 nan 8.230 nan 0.000 0.433 4 E N -0.201 120.023 120.200 0.040 0.000 2.077 4 E HA -0.258 4.088 4.350 -0.008 0.000 0.193 4 E C 1.786 178.547 176.600 0.268 0.000 0.989 4 E CA 1.527 57.983 56.400 0.095 0.000 0.800 4 E CB -0.446 29.064 29.700 -0.316 0.000 0.746 4 E HN 0.473 nan 8.360 nan 0.000 0.452 5 F N 1.037 121.050 119.950 0.104 0.000 2.186 5 F HA 0.018 4.541 4.527 -0.006 0.000 0.299 5 F C 2.135 177.988 175.800 0.089 0.000 1.090 5 F CA 1.554 59.626 58.000 0.120 0.000 1.307 5 F CB -0.823 38.287 39.000 0.184 0.000 1.019 5 F HN 0.042 nan 8.300 nan 0.000 0.489 6 G N 0.088 108.916 108.800 0.047 0.000 2.418 6 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.217 6 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.217 6 G C 1.804 176.688 174.900 -0.027 0.000 1.158 6 G CA 0.920 45.977 45.100 -0.070 0.000 0.771 6 G HN 0.425 nan 8.290 nan 0.000 0.545 7 K N -0.300 120.142 120.400 0.070 0.000 2.097 7 K HA 0.045 4.361 4.320 -0.008 0.000 0.205 7 K C 2.541 179.215 176.600 0.123 0.000 1.050 7 K CA 0.933 57.284 56.287 0.107 0.000 0.938 7 K CB -0.235 32.367 32.500 0.170 0.000 0.718 7 K HN 0.301 nan 8.250 nan 0.000 0.442 8 M N 0.629 120.307 119.600 0.130 0.000 2.117 8 M HA -0.165 4.311 4.480 -0.008 0.000 0.262 8 M C 2.110 178.409 176.300 -0.002 0.000 1.065 8 M CA 1.599 56.944 55.300 0.075 0.000 1.114 8 M CB -0.232 32.396 32.600 0.046 0.000 1.361 8 M HN 0.184 nan 8.290 nan 0.000 0.408 9 I N -0.207 120.297 120.570 -0.109 0.000 2.202 9 I HA -0.283 3.883 4.170 -0.008 0.000 0.242 9 I C 2.346 178.429 176.117 -0.056 0.000 1.091 9 I CA 0.828 62.043 61.300 -0.142 0.000 1.368 9 I CB -0.460 37.346 38.000 -0.323 0.000 1.058 9 I HN 0.266 nan 8.210 nan 0.000 0.410 10 L N 1.001 122.204 121.223 -0.034 0.000 2.131 10 L HA -0.187 4.149 4.340 -0.008 0.000 0.210 10 L C 2.242 179.120 176.870 0.013 0.000 1.092 10 L CA 1.861 56.699 54.840 -0.004 0.000 0.759 10 L CB -0.637 41.424 42.059 0.004 0.000 0.903 10 L HN 0.227 nan 8.230 nan 0.000 0.435 11 E N -1.084 119.135 120.200 0.031 0.000 2.122 11 E HA -0.111 4.234 4.350 -0.008 0.000 0.190 11 E C 1.804 178.424 176.600 0.034 0.000 0.977 11 E CA 0.834 57.261 56.400 0.045 0.000 0.820 11 E CB 0.020 29.772 29.700 0.087 0.000 0.770 11 E HN 0.489 nan 8.360 nan 0.000 0.462 12 E N 0.044 120.259 120.200 0.025 0.000 2.250 12 E HA -0.055 4.291 4.350 -0.008 0.000 0.192 12 E C 2.037 178.649 176.600 0.019 0.000 0.986 12 E CA 1.383 57.796 56.400 0.021 0.000 0.849 12 E CB 0.300 30.008 29.700 0.013 0.000 0.797 12 E HN 0.340 nan 8.360 nan 0.000 0.482 13 T N -2.958 111.604 114.554 0.013 0.000 2.969 13 T HA 0.398 4.744 4.350 -0.008 0.000 0.250 13 T C 1.062 175.757 174.700 -0.008 0.000 1.021 13 T CA 0.512 62.619 62.100 0.012 0.000 1.003 13 T CB 0.771 69.662 68.868 0.038 0.000 1.040 13 T HN 0.242 nan 8.240 nan 0.000 0.492 17 L N 2.054 123.268 121.223 -0.015 0.000 2.380 17 L HA 0.253 4.589 4.340 -0.008 0.000 0.273 17 L C 1.480 178.368 176.870 0.030 0.000 1.138 17 L CA 0.524 55.365 54.840 0.002 0.000 0.832 17 L CB 0.978 43.037 42.059 -0.001 0.000 1.124 17 L HN 0.983 nan 8.230 nan 0.000 0.454 18 A N 4.602 127.435 122.820 0.022 0.000 1.972 18 A HA -0.005 4.310 4.320 -0.008 0.000 0.219 18 A C 0.918 178.546 177.584 0.074 0.000 1.169 18 A CA 1.171 53.232 52.037 0.040 0.000 0.635 18 A CB -0.348 18.613 19.000 -0.065 0.000 0.810 18 A HN 0.482 nan 8.150 nan 0.000 0.446 19 I N 0.298 120.898 120.570 0.051 0.000 2.355 19 I HA 0.267 4.433 4.170 -0.008 0.000 0.288 19 I C -2.174 173.962 176.117 0.033 0.000 0.999 19 I CA -1.685 59.648 61.300 0.056 0.000 1.163 19 I CB 1.500 39.534 38.000 0.056 0.000 1.316 19 I HN 0.100 nan 8.210 nan 0.000 0.454 20 P HA 0.218 nan 4.420 nan 0.000 0.278 20 P C 0.699 178.020 177.300 0.035 0.000 1.502 20 P CA -0.016 63.112 63.100 0.047 0.000 1.114 20 P CB 0.752 32.480 31.700 0.046 0.000 1.541 21 S N -0.525 115.158 115.700 -0.028 0.000 2.419 21 S HA -0.084 4.382 4.470 -0.008 0.000 0.233 21 S C 0.659 175.050 174.600 -0.348 0.000 1.016 21 S CA 1.168 59.258 58.200 -0.184 0.000 0.974 21 S CB -0.565 62.411 63.200 -0.374 0.000 0.786 21 S HN 0.320 nan 8.310 nan 0.000 0.492 22 Y N -0.378 119.919 120.300 -0.005 0.000 2.610 22 Y HA 0.215 4.764 4.550 -0.001 0.000 0.254 22 Y C 1.961 177.906 175.900 0.075 0.000 1.110 22 Y CA -0.143 57.921 58.100 -0.060 0.000 1.238 22 Y CB 0.140 38.366 38.460 -0.391 0.000 1.322 22 Y HN 0.247 nan 8.280 nan 0.000 0.547 23 S N -1.060 114.769 115.700 0.215 0.000 2.562 23 S HA -0.013 4.452 4.470 -0.008 0.000 0.221 23 S C 1.218 175.945 174.600 0.211 0.000 0.975 23 S CA 0.699 59.026 58.200 0.211 0.000 0.918 23 S CB -0.238 63.058 63.200 0.160 0.000 0.772 23 S HN 0.254 nan 8.310 nan 0.000 0.531 24 S N -1.202 114.626 115.700 0.213 0.000 2.993 24 S HA 0.311 4.777 4.470 -0.008 0.000 0.257 24 S C -0.377 174.348 174.600 0.209 0.000 0.997 24 S CA -0.727 57.586 58.200 0.189 0.000 1.191 24 S CB -0.766 62.514 63.200 0.134 0.000 1.143 24 S HN 0.447 nan 8.310 nan 0.000 0.655 25 Y N 3.303 123.668 120.300 0.108 0.000 2.377 25 Y HA 0.454 5.000 4.550 -0.007 0.000 0.330 25 Y C 1.330 177.247 175.900 0.028 0.000 1.108 25 Y CA 1.419 59.556 58.100 0.062 0.000 1.308 25 Y CB 0.161 38.645 38.460 0.041 0.000 1.216 25 Y HN 0.639 nan 8.280 nan 0.000 0.518 26 G N 3.190 111.818 108.800 -0.285 0.000 2.578 26 G HA2 -0.346 3.609 3.960 -0.008 0.000 0.284 26 G HA3 -0.346 3.609 3.960 -0.008 0.000 0.284 26 G C 0.786 175.568 174.900 -0.196 0.000 1.283 26 G CA 0.005 44.825 45.100 -0.465 0.000 0.944 26 G HN 0.845 nan 8.290 nan 0.000 0.558 27 c N -1.435 117.047 118.600 -0.197 0.000 2.590 27 c HA 0.375 4.940 4.570 -0.008 0.000 0.272 27 c C 2.115 175.990 174.090 -0.358 0.000 1.338 27 c CA 1.385 57.583 56.329 -0.220 0.000 1.746 27 c CB -1.057 41.252 42.510 -0.335 0.000 2.020 27 c HN 0.503 nan 8.230 nan 0.000 0.531 28 Y N -1.475 118.904 120.300 0.133 0.000 2.483 28 Y HA 0.207 4.752 4.550 -0.008 0.000 0.258 28 Y C 1.545 177.585 175.900 0.233 0.000 1.083 28 Y CA -0.075 58.138 58.100 0.188 0.000 1.283 28 Y CB -0.124 38.472 38.460 0.227 0.000 1.178 28 Y HN 0.090 nan 8.280 nan 0.000 0.515 29 c N 2.205 121.037 118.600 0.385 0.000 2.400 29 c HA 0.699 5.264 4.570 -0.008 0.000 0.457 29 c C 1.242 175.532 174.090 0.333 0.000 1.020 29 c CA 0.247 56.810 56.329 0.390 0.000 1.258 29 c CB -1.774 40.987 42.510 0.419 0.000 1.532 29 c HN 0.735 nan 8.230 nan 0.000 0.537 30 G N 0.604 109.598 108.800 0.323 0.000 2.725 30 G HA2 0.222 4.177 3.960 -0.008 0.000 0.098 30 G HA3 0.222 4.177 3.960 -0.008 0.000 0.098 30 G C -0.432 174.708 174.900 0.401 0.000 1.188 30 G CA -0.025 45.273 45.100 0.330 0.000 1.237 30 G HN 0.420 nan 8.290 nan 0.000 0.596 31 W N 0.543 121.928 121.300 0.142 0.000 3.653 31 W HA 0.512 5.167 4.660 -0.009 0.000 0.226 31 W C 1.810 178.397 176.519 0.114 0.000 0.999 31 W CA 1.810 59.233 57.345 0.130 0.000 2.473 31 W CB -0.172 29.357 29.460 0.116 0.000 1.228 31 W HN 0.744 nan 8.180 nan 0.000 0.616 32 G N -0.018 108.919 108.800 0.229 0.000 3.048 32 G HA2 0.391 4.346 3.960 -0.008 0.000 0.151 32 G HA3 0.391 4.346 3.960 -0.008 0.000 0.151 32 G C -0.123 174.744 174.900 -0.055 0.000 1.803 32 G CA 0.430 45.456 45.100 -0.123 0.000 1.047 32 G HN 0.988 nan 8.290 nan 0.000 0.513 33 G N -1.402 107.335 108.800 -0.104 0.000 2.677 33 G HA2 0.423 4.378 3.960 -0.008 0.000 0.321 33 G HA3 0.423 4.378 3.960 -0.008 0.000 0.321 33 G C -1.065 173.647 174.900 -0.313 0.000 1.449 33 G CA -0.437 44.402 45.100 -0.434 0.000 1.064 33 G HN 0.644 nan 8.290 nan 0.000 0.627 34 K N 0.567 120.733 120.400 -0.389 0.000 2.469 34 K HA 0.942 5.258 4.320 -0.008 0.000 0.268 34 K C 0.716 177.272 176.600 -0.073 0.000 1.027 34 K CA 0.072 56.314 56.287 -0.076 0.000 0.893 34 K CB 1.786 34.276 32.500 -0.017 0.000 1.460 34 K HN 2.206 nan 8.250 nan 0.000 0.449 35 G N 0.033 108.864 108.800 0.052 0.000 2.804 35 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.230 35 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.230 35 G C -0.732 174.220 174.900 0.088 0.000 1.386 35 G CA -0.501 44.623 45.100 0.040 0.000 0.875 35 G HN 0.523 nan 8.290 nan 0.000 0.557 36 T N 3.270 117.828 114.554 0.007 0.000 2.814 36 T HA 0.485 4.830 4.350 -0.008 0.000 0.297 36 T C -1.918 172.766 174.700 -0.026 0.000 0.956 36 T CA -0.126 61.947 62.100 -0.045 0.000 1.123 36 T CB 1.210 70.037 68.868 -0.068 0.000 0.902 36 T HN 0.523 nan 8.240 nan 0.000 0.528 37 P HA 0.105 nan 4.420 nan 0.000 0.265 37 P C 0.771 177.983 177.300 -0.147 0.000 1.193 37 P CA -0.409 62.688 63.100 -0.005 0.000 0.765 37 P CB 0.593 32.254 31.700 -0.066 0.000 0.823 38 K N 1.921 122.129 120.400 -0.320 0.000 2.147 38 K HA -0.065 4.251 4.320 -0.008 0.000 0.205 38 K C 0.720 177.133 176.600 -0.312 0.000 1.049 38 K CA 1.599 57.550 56.287 -0.560 0.000 0.936 38 K CB -0.597 31.014 32.500 -1.482 0.000 0.722 38 K HN 0.669 nan 8.250 nan 0.000 0.446 39 D N -3.341 116.972 120.400 -0.146 0.000 2.992 39 D HA 0.232 4.868 4.640 -0.008 0.000 0.349 39 D C 0.651 176.993 176.300 0.069 0.000 1.393 39 D CA 0.015 54.029 54.000 0.025 0.000 0.887 39 D CB -0.001 40.896 40.800 0.161 0.000 1.447 39 D HN -0.149 nan 8.370 nan 0.000 0.524 40 A N -0.055 122.826 122.820 0.103 0.000 1.877 40 A HA -0.097 4.218 4.320 -0.008 0.000 0.216 40 A C 2.019 179.692 177.584 0.148 0.000 1.186 40 A CA 2.903 55.002 52.037 0.104 0.000 0.620 40 A CB -1.456 17.605 19.000 0.102 0.000 0.822 40 A HN 0.613 nan 8.150 nan 0.000 0.443 41 T N -0.250 114.418 114.554 0.190 0.000 2.720 41 T HA -0.172 4.174 4.350 -0.008 0.000 0.268 41 T C 1.734 176.591 174.700 0.263 0.000 1.037 41 T CA 1.804 64.040 62.100 0.226 0.000 1.144 41 T CB -0.426 68.461 68.868 0.031 0.000 0.864 41 T HN 0.577 nan 8.240 nan 0.000 0.444 42 D N 0.614 121.165 120.400 0.252 0.000 2.117 42 D HA -0.039 4.597 4.640 -0.008 0.000 0.198 42 D C 2.378 178.821 176.300 0.238 0.000 0.982 42 D CA 0.930 55.098 54.000 0.280 0.000 0.828 42 D CB -0.084 40.811 40.800 0.159 0.000 0.967 42 D HN 0.247 nan 8.370 nan 0.000 0.464 43 R N -0.420 120.168 120.500 0.147 0.000 2.105 43 R HA -0.113 4.223 4.340 -0.008 0.000 0.239 43 R C 2.585 178.970 176.300 0.143 0.000 1.135 43 R CA 1.214 57.384 56.100 0.116 0.000 0.967 43 R CB -0.635 29.700 30.300 0.059 0.000 0.861 43 R HN 0.311 nan 8.270 nan 0.000 0.442 44 c N -0.211 118.466 118.600 0.128 0.000 2.398 44 c HA -0.192 4.373 4.570 -0.008 0.000 0.276 44 c C 2.911 177.012 174.090 0.018 0.000 1.222 44 c CA 0.469 56.809 56.329 0.018 0.000 1.746 44 c CB -0.895 41.607 42.510 -0.013 0.000 2.039 44 c HN 0.626 nan 8.230 nan 0.000 0.470 45 c N -0.325 118.400 118.600 0.209 0.000 2.450 45 c HA -0.050 4.515 4.570 -0.008 0.000 0.279 45 c C 2.386 176.575 174.090 0.165 0.000 1.335 45 c CA 0.514 56.998 56.329 0.258 0.000 1.749 45 c CB -1.663 41.102 42.510 0.425 0.000 1.963 45 c HN 0.673 nan 8.230 nan 0.000 0.501 46 F N 1.961 121.870 119.950 -0.069 0.000 2.075 46 F HA -0.137 4.385 4.527 -0.008 0.000 0.297 46 F C 2.224 177.876 175.800 -0.247 0.000 1.113 46 F CA 1.772 59.533 58.000 -0.398 0.000 1.218 46 F CB -0.721 37.885 39.000 -0.657 0.000 0.984 46 F HN 0.029 nan 8.300 nan 0.000 0.472 47 V N 0.513 120.242 119.914 -0.309 0.000 2.490 47 V HA -0.327 3.789 4.120 -0.008 0.000 0.250 47 V C 2.590 178.483 176.094 -0.334 0.000 1.061 47 V CA 2.286 64.373 62.300 -0.355 0.000 1.064 47 V CB -1.097 30.639 31.823 -0.145 0.000 0.670 47 V HN 0.553 nan 8.190 nan 0.000 0.461 48 H N -0.247 118.602 119.070 -0.367 0.000 2.389 48 H HA -0.157 4.395 4.556 -0.007 0.000 0.299 48 H C 2.036 177.043 175.328 -0.535 0.000 1.081 48 H CA 1.685 57.451 56.048 -0.469 0.000 1.345 48 H CB 0.228 29.734 29.762 -0.427 0.000 1.393 48 H HN 0.411 nan 8.280 nan 0.000 0.520 49 D N -0.064 120.085 120.400 -0.417 0.000 2.123 49 D HA -0.108 4.528 4.640 -0.008 0.000 0.200 49 D C 2.464 178.548 176.300 -0.359 0.000 0.976 49 D CA 0.825 54.610 54.000 -0.357 0.000 0.831 49 D CB -0.559 40.136 40.800 -0.174 0.000 0.974 49 D HN 0.367 nan 8.370 nan 0.000 0.469 50 c N 0.216 118.525 118.600 -0.484 0.000 2.425 50 c HA -0.118 4.448 4.570 -0.008 0.000 0.277 50 c C 3.014 176.939 174.090 -0.274 0.000 1.280 50 c CA -0.023 56.061 56.329 -0.408 0.000 1.744 50 c CB -0.963 41.227 42.510 -0.534 0.000 1.989 50 c HN 0.468 nan 8.230 nan 0.000 0.491 51 c N -0.180 118.239 118.600 -0.303 0.000 2.432 51 c HA -0.131 4.434 4.570 -0.008 0.000 0.277 51 c C 2.667 176.698 174.090 -0.098 0.000 1.249 51 c CA 1.035 57.234 56.329 -0.217 0.000 1.725 51 c CB -1.447 40.900 42.510 -0.271 0.000 2.028 51 c HN 0.644 nan 8.230 nan 0.000 0.477 52 Y N 1.236 121.327 120.300 -0.349 0.000 2.181 52 Y HA 0.031 4.577 4.550 -0.007 0.000 0.288 52 Y C 2.723 178.497 175.900 -0.211 0.000 1.146 52 Y CA 1.333 59.256 58.100 -0.295 0.000 1.164 52 Y CB -1.548 36.708 38.460 -0.340 0.000 0.982 52 Y HN 0.419 nan 8.280 nan 0.000 0.515 53 G N -0.369 108.407 108.800 -0.040 0.000 2.462 53 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.220 53 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.220 53 G C 1.254 176.110 174.900 -0.075 0.000 1.121 53 G CA 1.018 46.074 45.100 -0.073 0.000 0.758 53 G HN 0.376 nan 8.290 nan 0.000 0.559 54 N N -0.153 118.498 118.700 -0.082 0.000 2.370 54 N HA 0.223 4.959 4.740 -0.008 0.000 0.198 54 N C 0.215 175.683 175.510 -0.070 0.000 1.156 54 N CA 0.078 53.082 53.050 -0.076 0.000 0.839 54 N CB 0.247 38.683 38.487 -0.085 0.000 0.989 54 N HN 0.212 nan 8.380 nan 0.000 0.468 55 L N 1.024 122.203 121.223 -0.074 0.000 2.892 55 L HA 0.393 4.728 4.340 -0.008 0.000 0.251 55 L C -2.150 174.670 176.870 -0.083 0.000 1.339 55 L CA -1.558 53.231 54.840 -0.084 0.000 0.900 55 L CB 0.261 42.252 42.059 -0.113 0.000 1.246 55 L HN -0.069 nan 8.230 nan 0.000 0.524 68 P HA -0.211 nan 4.420 nan 0.000 0.215 68 P C 1.050 178.063 177.300 -0.477 0.000 1.157 68 P CA 1.409 64.095 63.100 -0.690 0.000 0.874 68 P CB 0.382 31.126 31.700 -1.592 0.000 0.790 69 K N -0.445 119.768 120.400 -0.313 0.000 2.007 69 K HA -0.074 4.242 4.320 -0.008 0.000 0.206 69 K C 2.406 179.025 176.600 0.032 0.000 1.047 69 K CA 1.978 58.251 56.287 -0.024 0.000 0.937 69 K CB -0.620 31.921 32.500 0.068 0.000 0.718 69 K HN 0.233 nan 8.250 nan 0.000 0.438 70 S N 1.059 116.762 115.700 0.005 0.000 2.317 70 S HA -0.131 4.334 4.470 -0.008 0.000 0.212 70 S C 0.819 175.428 174.600 0.016 0.000 1.030 70 S CA 0.316 58.530 58.200 0.024 0.000 0.970 70 S CB -0.661 62.551 63.200 0.020 0.000 0.928 70 S HN 0.250 nan 8.310 nan 0.000 0.451 71 D N 1.671 122.073 120.400 0.003 0.000 2.667 71 D HA 0.026 4.662 4.640 -0.008 0.000 0.226 71 D C 0.217 176.542 176.300 0.041 0.000 1.137 71 D CA 0.755 54.766 54.000 0.018 0.000 0.855 71 D CB 0.393 41.199 40.800 0.011 0.000 1.194 71 D HN 0.289 nan 8.370 nan 0.000 0.492 72 R N 1.234 121.756 120.500 0.036 0.000 2.856 72 R HA 0.620 4.955 4.340 -0.008 0.000 0.258 72 R C -0.922 175.428 176.300 0.085 0.000 1.066 72 R CA -0.855 55.235 56.100 -0.016 0.000 1.045 72 R CB 1.261 31.550 30.300 -0.017 0.000 1.178 72 R HN 0.640 nan 8.270 nan 0.000 0.499 73 Y N -2.359 117.982 120.300 0.067 0.000 2.725 73 Y HA 0.538 5.083 4.550 -0.008 0.000 0.333 73 Y C -1.514 174.451 175.900 0.109 0.000 1.242 73 Y CA -1.344 56.800 58.100 0.073 0.000 1.059 73 Y CB 0.821 39.322 38.460 0.068 0.000 1.306 73 Y HN 0.144 nan 8.280 nan 0.000 0.454 74 K N 0.706 121.341 120.400 0.392 0.000 2.295 74 K HA 0.605 4.920 4.320 -0.008 0.000 0.239 74 K C -1.592 175.287 176.600 0.464 0.000 0.991 74 K CA -0.668 55.783 56.287 0.274 0.000 0.845 74 K CB 2.504 35.078 32.500 0.123 0.000 1.197 74 K HN 0.964 nan 8.250 nan 0.000 0.441 75 Y N -2.167 118.244 120.300 0.184 0.000 2.741 75 Y HA 0.559 5.105 4.550 -0.008 0.000 0.339 75 Y C -1.439 174.518 175.900 0.096 0.000 1.226 75 Y CA -1.050 57.143 58.100 0.156 0.000 1.072 75 Y CB 1.137 39.737 38.460 0.234 0.000 1.331 75 Y HN 0.342 nan 8.280 nan 0.000 0.453 76 K N 0.856 121.370 120.400 0.189 0.000 2.367 76 K HA 0.566 4.881 4.320 -0.008 0.000 0.272 76 K C -1.652 175.065 176.600 0.195 0.000 1.046 76 K CA -1.198 55.112 56.287 0.037 0.000 0.895 76 K CB 2.757 35.262 32.500 0.008 0.000 1.512 76 K HN 0.937 nan 8.250 nan 0.000 0.433 77 R N 0.399 120.961 120.500 0.104 0.000 2.476 77 R HA 0.469 4.805 4.340 -0.008 0.000 0.305 77 R C -0.663 175.675 176.300 0.063 0.000 0.965 77 R CA -0.854 55.313 56.100 0.111 0.000 0.867 77 R CB 1.362 31.728 30.300 0.110 0.000 1.176 77 R HN 0.069 nan 8.270 nan 0.000 0.447 78 V N 4.327 124.276 119.914 0.057 0.000 2.320 78 V HA 0.060 4.176 4.120 -0.008 0.000 0.265 78 V C 0.053 176.165 176.094 0.030 0.000 1.048 78 V CA -0.772 61.551 62.300 0.037 0.000 0.865 78 V CB 0.352 32.194 31.823 0.032 0.000 1.043 78 V HN 0.846 nan 8.190 nan 0.000 0.474 79 N N 5.331 124.046 118.700 0.025 0.000 2.678 79 N HA -0.241 4.494 4.740 -0.008 0.000 0.268 79 N C 1.024 176.547 175.510 0.022 0.000 1.010 79 N CA 1.350 54.413 53.050 0.021 0.000 0.784 79 N CB -0.750 37.747 38.487 0.016 0.000 0.905 79 N HN 1.213 nan 8.380 nan 0.000 0.552 80 G N -1.379 107.439 108.800 0.028 0.000 3.178 80 G HA2 -0.076 3.879 3.960 -0.008 0.000 0.200 80 G HA3 -0.076 3.879 3.960 -0.008 0.000 0.200 80 G C 0.145 175.066 174.900 0.035 0.000 1.831 80 G CA 0.427 45.544 45.100 0.028 0.000 1.470 80 G HN 1.054 nan 8.290 nan 0.000 0.591 81 A N 1.446 124.285 122.820 0.031 0.000 2.366 81 A HA 0.601 4.916 4.320 -0.008 0.000 0.250 81 A C 0.637 178.252 177.584 0.052 0.000 1.099 81 A CA 0.241 52.297 52.037 0.031 0.000 0.794 81 A CB 0.047 19.058 19.000 0.019 0.000 1.056 81 A HN 0.798 nan 8.150 nan 0.000 0.499 82 I N 0.577 121.173 120.570 0.043 0.000 2.519 82 I HA 0.312 4.478 4.170 -0.008 0.000 0.287 82 I C -0.331 175.821 176.117 0.059 0.000 1.047 82 I CA 0.118 61.456 61.300 0.064 0.000 1.381 82 I CB 0.980 38.976 38.000 -0.007 0.000 1.417 82 I HN 0.203 nan 8.210 nan 0.000 0.540 83 V N 5.735 125.721 119.914 0.119 0.000 2.488 83 V HA 0.224 4.339 4.120 -0.008 0.000 0.293 83 V C -0.279 175.894 176.094 0.131 0.000 1.027 83 V CA -0.631 61.725 62.300 0.094 0.000 0.862 83 V CB 1.785 33.658 31.823 0.084 0.000 1.008 83 V HN 0.823 nan 8.190 nan 0.000 0.428 84 c N 4.412 123.047 118.600 0.058 0.000 2.585 84 c HA 0.313 4.879 4.570 -0.008 0.000 0.406 84 c C 0.935 175.061 174.090 0.059 0.000 1.312 84 c CA -0.221 56.138 56.329 0.050 0.000 1.924 84 c CB -0.088 42.389 42.510 -0.055 0.000 2.578 84 c HN 0.942 nan 8.230 nan 0.000 0.580 85 E N 2.679 122.939 120.200 0.100 0.000 2.376 85 E HA 0.189 4.535 4.350 -0.008 0.000 0.254 85 E C 0.016 176.641 176.600 0.041 0.000 1.213 85 E CA -0.404 56.042 56.400 0.078 0.000 0.945 85 E CB 0.615 30.380 29.700 0.108 0.000 1.057 85 E HN 0.544 nan 8.360 nan 0.000 0.479 89 T N -0.994 113.568 114.554 0.013 0.000 2.918 89 T HA 0.430 4.776 4.350 -0.008 0.000 0.302 89 T C 1.515 176.203 174.700 -0.020 0.000 1.045 89 T CA 0.945 63.044 62.100 -0.002 0.000 1.114 89 T CB 1.360 70.229 68.868 0.002 0.000 0.965 89 T HN 0.582 nan 8.240 nan 0.000 0.540 90 S N 1.003 116.686 115.700 -0.027 0.000 2.392 90 S HA -0.176 4.290 4.470 -0.008 0.000 0.232 90 S C 2.204 176.770 174.600 -0.057 0.000 1.041 90 S CA 1.444 59.619 58.200 -0.042 0.000 1.026 90 S CB -0.801 62.376 63.200 -0.038 0.000 0.845 90 S HN 0.882 nan 8.310 nan 0.000 0.465 91 c N 1.288 119.859 118.600 -0.049 0.000 2.413 91 c HA -0.093 4.473 4.570 -0.008 0.000 0.276 91 c C 2.506 176.551 174.090 -0.074 0.000 1.236 91 c CA 0.807 57.099 56.329 -0.061 0.000 1.735 91 c CB -1.268 41.215 42.510 -0.045 0.000 2.031 91 c HN 0.661 nan 8.230 nan 0.000 0.474 92 E N 0.433 120.607 120.200 -0.043 0.000 2.208 92 E HA -0.113 4.233 4.350 -0.008 0.000 0.193 92 E C 1.736 178.221 176.600 -0.191 0.000 0.988 92 E CA 0.687 57.061 56.400 -0.043 0.000 0.828 92 E CB -0.196 29.551 29.700 0.078 0.000 0.763 92 E HN 0.649 nan 8.360 nan 0.000 0.478 93 N N 0.998 119.619 118.700 -0.132 0.000 2.216 93 N HA -0.065 4.671 4.740 -0.008 0.000 0.183 93 N C 1.705 177.103 175.510 -0.186 0.000 1.017 93 N CA 0.807 53.769 53.050 -0.148 0.000 0.861 93 N CB -0.053 38.384 38.487 -0.082 0.000 0.986 93 N HN 0.140 nan 8.380 nan 0.000 0.428 94 R N 0.602 121.008 120.500 -0.157 0.000 2.075 94 R HA 0.187 4.522 4.340 -0.008 0.000 0.226 94 R C 2.324 178.518 176.300 -0.178 0.000 1.114 94 R CA 0.485 56.498 56.100 -0.145 0.000 0.972 94 R CB -0.178 30.057 30.300 -0.108 0.000 0.869 94 R HN 0.159 nan 8.270 nan 0.000 0.437 95 I N 0.266 120.711 120.570 -0.209 0.000 2.208 95 I HA -0.402 3.764 4.170 -0.008 0.000 0.245 95 I C 2.741 178.663 176.117 -0.326 0.000 1.097 95 I CA 1.037 62.222 61.300 -0.193 0.000 1.363 95 I CB -0.390 37.522 38.000 -0.146 0.000 1.051 95 I HN 0.349 nan 8.210 nan 0.000 0.413 96 c N 1.153 119.341 118.600 -0.686 0.000 2.429 96 c HA -0.147 4.419 4.570 -0.008 0.000 0.277 96 c C 2.812 176.694 174.090 -0.347 0.000 1.262 96 c CA 1.096 56.946 56.329 -0.799 0.000 1.733 96 c CB -0.918 41.105 42.510 -0.811 0.000 2.010 96 c HN 0.439 nan 8.230 nan 0.000 0.483 97 E N -0.155 119.894 120.200 -0.253 0.000 2.150 97 E HA -0.140 4.205 4.350 -0.008 0.000 0.193 97 E C 2.261 178.771 176.600 -0.150 0.000 0.985 97 E CA 1.339 57.638 56.400 -0.169 0.000 0.814 97 E CB -0.646 28.973 29.700 -0.135 0.000 0.752 97 E HN 0.761 nan 8.360 nan 0.000 0.466 98 c N 1.236 119.750 118.600 -0.142 0.000 2.446 98 c HA -0.095 4.471 4.570 -0.008 0.000 0.277 98 c C 2.189 176.195 174.090 -0.140 0.000 1.275 98 c CA 0.513 56.760 56.329 -0.137 0.000 1.727 98 c CB -0.625 41.822 42.510 -0.105 0.000 2.010 98 c HN 0.388 nan 8.230 nan 0.000 0.486 99 D N 0.674 120.976 120.400 -0.163 0.000 2.123 99 D HA -0.119 4.517 4.640 -0.008 0.000 0.200 99 D C 2.130 178.373 176.300 -0.096 0.000 0.976 99 D CA 0.989 54.827 54.000 -0.270 0.000 0.831 99 D CB -0.518 40.216 40.800 -0.109 0.000 0.974 99 D HN 0.546 nan 8.370 nan 0.000 0.469 100 K N 1.003 121.330 120.400 -0.121 0.000 2.063 100 K HA -0.123 4.193 4.320 -0.008 0.000 0.208 100 K C 1.995 178.521 176.600 -0.123 0.000 1.048 100 K CA 1.427 57.642 56.287 -0.120 0.000 0.928 100 K CB -0.051 32.367 32.500 -0.137 0.000 0.713 100 K HN 0.018 nan 8.250 nan 0.000 0.442 101 A N 0.991 123.727 122.820 -0.140 0.000 1.902 101 A HA -0.062 4.254 4.320 -0.008 0.000 0.217 101 A C 2.337 179.787 177.584 -0.222 0.000 1.181 101 A CA 1.786 53.733 52.037 -0.150 0.000 0.623 101 A CB -0.763 18.155 19.000 -0.137 0.000 0.818 101 A HN 0.519 nan 8.150 nan 0.000 0.443 102 A N -0.123 122.518 122.820 -0.298 0.000 1.873 102 A HA 0.209 4.524 4.320 -0.008 0.000 0.215 102 A C 2.528 179.632 177.584 -0.800 0.000 1.186 102 A CA 2.012 53.694 52.037 -0.591 0.000 0.616 102 A CB -1.093 17.466 19.000 -0.735 0.000 0.823 102 A HN 1.044 nan 8.150 nan 0.000 0.442 103 A N -0.137 122.453 122.820 -0.384 0.000 1.902 103 A HA -0.090 4.226 4.320 -0.008 0.000 0.217 103 A C 2.109 179.606 177.584 -0.144 0.000 1.181 103 A CA 1.576 53.482 52.037 -0.218 0.000 0.623 103 A CB -0.600 18.380 19.000 -0.032 0.000 0.818 103 A HN 0.498 nan 8.150 nan 0.000 0.443 104 I N -1.093 119.396 120.570 -0.136 0.000 2.439 104 I HA -0.238 3.928 4.170 -0.008 0.000 0.251 104 I C 2.632 178.702 176.117 -0.079 0.000 1.139 104 I CA 0.889 62.142 61.300 -0.078 0.000 1.438 104 I CB -0.333 37.625 38.000 -0.069 0.000 1.085 104 I HN 0.573 nan 8.210 nan 0.000 0.427 105 c N 0.880 119.380 118.600 -0.166 0.000 2.453 105 c HA -0.193 4.372 4.570 -0.008 0.000 0.277 105 c C 2.779 176.865 174.090 -0.006 0.000 1.262 105 c CA 0.556 56.808 56.329 -0.128 0.000 1.718 105 c CB -0.938 41.432 42.510 -0.233 0.000 2.031 105 c HN 0.387 nan 8.230 nan 0.000 0.480 106 F N 1.446 121.329 119.950 -0.111 0.000 2.046 106 F HA -0.081 4.444 4.527 -0.003 0.000 0.297 106 F C 2.608 178.380 175.800 -0.047 0.000 1.123 106 F CA 2.002 59.921 58.000 -0.136 0.000 1.199 106 F CB -1.506 37.249 39.000 -0.409 0.000 0.972 106 F HN 0.267 nan 8.300 nan 0.000 0.474 107 R N 0.462 121.051 120.500 0.150 0.000 2.112 107 R HA -0.253 4.082 4.340 -0.008 0.000 0.242 107 R C 2.162 178.506 176.300 0.073 0.000 1.137 107 R CA 2.185 58.334 56.100 0.083 0.000 0.944 107 R CB -0.476 29.849 30.300 0.041 0.000 0.857 107 R HN 0.392 nan 8.270 nan 0.000 0.435 108 Q N -0.224 119.610 119.800 0.057 0.000 2.077 108 Q HA -0.150 4.185 4.340 -0.008 0.000 0.206 108 Q C 1.027 177.069 176.000 0.070 0.000 0.989 108 Q CA 1.721 57.553 55.803 0.048 0.000 0.853 108 Q CB -0.088 28.667 28.738 0.028 0.000 0.907 108 Q HN 0.462 nan 8.270 nan 0.000 0.418 109 N N 0.147 118.909 118.700 0.104 0.000 2.276 109 N HA 0.089 4.824 4.740 -0.008 0.000 0.212 109 N C 1.076 176.680 175.510 0.157 0.000 1.127 109 N CA 0.087 53.213 53.050 0.126 0.000 0.834 109 N CB 0.417 38.991 38.487 0.144 0.000 1.014 109 N HN 0.244 nan 8.380 nan 0.000 0.491 110 L N 1.356 122.661 121.223 0.137 0.000 2.127 110 L HA -0.210 4.126 4.340 -0.008 0.000 0.211 110 L C 2.025 178.977 176.870 0.136 0.000 1.089 110 L CA 1.007 55.926 54.840 0.132 0.000 0.757 110 L CB -0.313 41.784 42.059 0.064 0.000 0.899 110 L HN 0.306 nan 8.230 nan 0.000 0.434 111 N N -0.872 117.891 118.700 0.105 0.000 2.585 111 N HA -0.153 4.582 4.740 -0.008 0.000 0.188 111 N C 1.173 176.748 175.510 0.108 0.000 1.102 111 N CA 1.673 54.777 53.050 0.091 0.000 0.920 111 N CB -0.477 38.050 38.487 0.066 0.000 0.963 111 N HN 0.437 nan 8.380 nan 0.000 0.447 112 T N -5.216 109.425 114.554 0.145 0.000 3.111 112 T HA 0.081 4.426 4.350 -0.008 0.000 0.284 112 T C 0.072 174.891 174.700 0.198 0.000 0.983 112 T CA -0.766 61.421 62.100 0.145 0.000 0.900 112 T CB -0.798 68.147 68.868 0.129 0.000 1.132 112 T HN 0.161 nan 8.240 nan 0.000 0.531 113 Y N 2.851 123.213 120.300 0.105 0.000 2.721 113 Y HA 0.400 4.943 4.550 -0.012 0.000 0.329 113 Y C 0.269 176.255 175.900 0.144 0.000 1.211 113 Y CA 0.124 58.303 58.100 0.131 0.000 1.512 113 Y CB 0.390 38.866 38.460 0.026 0.000 1.249 113 Y HN 0.221 nan 8.280 nan 0.000 0.549 114 S N 5.819 121.400 115.700 -0.199 0.000 2.473 114 S HA 0.323 4.788 4.470 -0.008 0.000 0.307 114 S C 0.635 175.003 174.600 -0.387 0.000 1.094 114 S CA -1.008 57.044 58.200 -0.247 0.000 1.070 114 S CB 0.897 63.868 63.200 -0.381 0.000 1.019 114 S HN 0.768 nan 8.310 nan 0.000 0.480 115 K N 3.710 123.997 120.400 -0.188 0.000 2.097 115 K HA -0.111 4.205 4.320 -0.008 0.000 0.206 115 K C 1.688 178.163 176.600 -0.208 0.000 1.049 115 K CA 1.389 57.605 56.287 -0.117 0.000 0.933 115 K CB -0.329 32.157 32.500 -0.024 0.000 0.717 115 K HN 0.793 nan 8.250 nan 0.000 0.442 116 K N -0.519 119.697 120.400 -0.307 0.000 2.515 116 K HA -0.097 4.219 4.320 -0.008 0.000 0.196 116 K C 1.355 177.790 176.600 -0.275 0.000 1.038 116 K CA 1.170 57.278 56.287 -0.298 0.000 0.967 116 K CB -0.263 32.021 32.500 -0.360 0.000 0.780 116 K HN 0.223 nan 8.250 nan 0.000 0.483 117 Y N 0.655 120.700 120.300 -0.426 0.000 2.457 117 Y HA 0.245 4.795 4.550 0.001 0.000 0.263 117 Y C 0.822 176.337 175.900 -0.643 0.000 1.164 117 Y CA -1.025 56.661 58.100 -0.690 0.000 1.274 117 Y CB 0.315 37.984 38.460 -1.318 0.000 1.097 117 Y HN -0.016 nan 8.280 nan 0.000 0.523 118 M N 0.584 120.034 119.600 -0.249 0.000 2.255 118 M HA 0.116 4.591 4.480 -0.008 0.000 0.336 118 M C 0.417 176.734 176.300 0.028 0.000 1.135 118 M CA 0.175 55.438 55.300 -0.062 0.000 1.145 118 M CB 0.783 33.389 32.600 0.009 0.000 1.473 118 M HN 0.207 nan 8.290 nan 0.000 0.462 119 L N 0.810 122.075 121.223 0.069 0.000 3.717 119 L HA -0.271 4.065 4.340 -0.008 0.000 0.414 119 L C -0.665 176.252 176.870 0.079 0.000 1.228 119 L CA 0.023 54.904 54.840 0.068 0.000 0.918 119 L CB -2.283 39.798 42.059 0.037 0.000 1.865 119 L HN 0.614 nan 8.230 nan 0.000 0.922 120 Y N 3.943 124.222 120.300 -0.035 0.000 2.496 120 Y HA 0.262 4.805 4.550 -0.011 0.000 0.334 120 Y C -1.160 174.718 175.900 -0.036 0.000 1.080 120 Y CA -2.001 56.066 58.100 -0.055 0.000 1.355 120 Y CB 0.696 39.094 38.460 -0.103 0.000 1.193 120 Y HN 0.003 nan 8.280 nan 0.000 0.523 121 P HA 0.030 nan 4.420 nan 0.000 0.276 121 P C -0.513 176.625 177.300 -0.270 0.000 1.253 121 P CA -0.133 62.845 63.100 -0.203 0.000 0.766 121 P CB 1.049 32.721 31.700 -0.047 0.000 0.845 125 L N 1.583 122.243 121.223 -0.938 0.000 2.552 125 L HA 0.156 4.491 4.340 -0.008 0.000 0.227 125 L C -0.043 176.715 176.870 -0.186 0.000 1.146 125 L CA 0.353 54.768 54.840 -0.710 0.000 0.858 125 L CB -0.197 41.327 42.059 -0.892 0.000 0.969 125 L HN 0.331 nan 8.230 nan 0.000 0.451 126 c N 1.324 119.864 118.600 -0.100 0.000 2.239 126 c HA 0.409 4.975 4.570 -0.008 0.000 0.323 126 c C 0.211 174.288 174.090 -0.021 0.000 1.205 126 c CA -0.978 55.333 56.329 -0.031 0.000 1.584 126 c CB -0.426 42.056 42.510 -0.048 0.000 2.201 126 c HN 0.268 nan 8.230 nan 0.000 0.475 127 K N 1.546 121.941 120.400 -0.008 0.000 2.422 127 K HA 0.751 5.067 4.320 -0.008 0.000 0.251 127 K C -0.088 176.523 176.600 0.018 0.000 0.933 127 K CA -0.462 55.834 56.287 0.014 0.000 0.798 127 K CB 1.878 34.392 32.500 0.023 0.000 1.238 127 K HN 0.908 nan 8.250 nan 0.000 0.428 128 G N 2.111 110.929 108.800 0.029 0.000 3.110 128 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.506 128 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.506 128 G C -0.781 174.148 174.900 0.049 0.000 1.077 128 G CA -0.832 44.287 45.100 0.032 0.000 0.960 128 G HN 0.480 nan 8.290 nan 0.000 0.434 129 E N 0.715 120.953 120.200 0.062 0.000 2.498 129 E HA 0.159 4.505 4.350 -0.008 0.000 0.252 129 E C 1.052 177.708 176.600 0.093 0.000 1.025 129 E CA -0.170 56.289 56.400 0.098 0.000 0.938 129 E CB 1.113 30.866 29.700 0.088 0.000 0.947 129 E HN 0.775 nan 8.360 nan 0.000 0.478 130 L N 2.856 124.151 121.223 0.120 0.000 2.399 130 L HA 0.301 4.637 4.340 -0.008 0.000 0.266 130 L C -0.052 176.904 176.870 0.143 0.000 1.114 130 L CA -0.069 54.800 54.840 0.048 0.000 0.804 130 L CB 0.709 42.688 42.059 -0.133 0.000 1.146 130 L HN 0.198 nan 8.230 nan 0.000 0.451 133 c N 0.000 118.700 118.600 0.167 0.000 2.653 133 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 133 c CA 0.000 56.360 56.329 0.052 0.000 1.963 133 c CB 0.000 42.429 42.510 -0.134 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568