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 3gzf_1_A DATA FIRST_RESID 0 DATA SEQUENCE GLFEGDKFVG SFESAAMGTF VIDMRSYETL VNSTSLDRIK SYANSFNKYK DATA SEQUENCE YYTGSMGEAD YRMACYAHLG KALMDYSVSR NDKLYTPPTV SVNSTL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.888 174.900 -0.020 0.000 0.946 0 G CA 0.000 45.132 45.100 0.054 0.000 0.502 1 L N 1.193 122.425 121.223 0.016 0.000 2.912 1 L HA 0.591 4.931 4.340 0.001 0.000 0.240 1 L C -0.773 175.601 176.870 -0.826 0.000 1.262 1 L CA -0.020 54.541 54.840 -0.464 0.000 1.058 1 L CB -0.105 41.609 42.059 -0.576 0.000 1.383 1 L HN 0.040 nan 8.230 nan 0.000 0.512 2 F N -0.527 119.271 119.950 -0.253 0.000 2.787 2 F HA 0.273 4.800 4.527 0.001 0.000 0.340 2 F C 0.043 175.774 175.800 -0.114 0.000 1.232 2 F CA -0.950 56.948 58.000 -0.170 0.000 1.051 2 F CB 1.423 40.380 39.000 -0.072 0.000 1.330 2 F HN -0.118 nan 8.300 nan 0.000 0.522 3 E N 2.530 122.736 120.200 0.010 0.000 2.265 3 E HA 0.347 4.697 4.350 0.001 0.000 0.272 3 E C 1.025 177.677 176.600 0.088 0.000 1.067 3 E CA 0.821 57.238 56.400 0.028 0.000 0.900 3 E CB 0.742 30.438 29.700 -0.008 0.000 1.017 3 E HN 0.875 nan 8.360 nan 0.000 0.431 4 G N 5.112 113.958 108.800 0.077 0.000 2.686 4 G HA2 -0.438 3.522 3.960 0.001 0.000 0.329 4 G HA3 -0.438 3.522 3.960 0.001 0.000 0.329 4 G C 0.763 175.725 174.900 0.102 0.000 1.187 4 G CA 0.801 45.940 45.100 0.066 0.000 0.965 4 G HN 0.591 nan 8.290 nan 0.000 0.549 5 D N 1.114 121.583 120.400 0.116 0.000 2.417 5 D HA 0.158 4.799 4.640 0.001 0.000 0.207 5 D C 1.010 177.470 176.300 0.266 0.000 1.075 5 D CA 1.129 55.208 54.000 0.131 0.000 0.851 5 D CB 0.037 40.883 40.800 0.076 0.000 0.976 5 D HN 0.763 nan 8.370 nan 0.000 0.505 6 K N -0.259 120.300 120.400 0.264 0.000 2.156 6 K HA 0.248 4.569 4.320 0.001 0.000 0.254 6 K C -0.515 176.188 176.600 0.172 0.000 0.950 6 K CA -0.911 55.527 56.287 0.251 0.000 0.849 6 K CB 1.379 33.957 32.500 0.130 0.000 1.100 6 K HN -0.141 nan 8.250 nan 0.000 0.434 7 F N 3.050 122.918 119.950 -0.136 0.000 2.518 7 F HA 0.183 4.710 4.527 0.000 0.000 0.359 7 F C 0.064 175.608 175.800 -0.427 0.000 1.118 7 F CA 0.219 57.834 58.000 -0.642 0.000 1.287 7 F CB 0.993 39.679 39.000 -0.523 0.000 1.132 7 F HN 0.297 nan 8.300 nan 0.000 0.587 8 V N 4.993 124.086 119.914 -1.367 0.000 3.400 8 V HA 0.206 4.327 4.120 0.001 0.000 0.281 8 V C 1.042 176.625 176.094 -0.852 0.000 1.617 8 V CA 0.371 62.221 62.300 -0.751 0.000 1.044 8 V CB 0.028 31.597 31.823 -0.424 0.000 0.858 8 V HN 1.033 nan 8.190 nan 0.000 0.425 9 G N 1.572 109.436 108.800 -1.561 0.000 2.614 9 G HA2 0.314 4.275 3.960 0.001 0.000 0.239 9 G HA3 0.314 4.275 3.960 0.001 0.000 0.239 9 G C 0.509 175.205 174.900 -0.340 0.000 1.240 9 G CA 0.738 45.334 45.100 -0.840 0.000 0.842 9 G HN 0.544 nan 8.290 nan 0.000 0.584 10 S N 0.398 115.976 115.700 -0.202 0.000 2.634 10 S HA 0.225 4.695 4.470 0.001 0.000 0.261 10 S C 1.147 175.712 174.600 -0.060 0.000 1.271 10 S CA -0.245 57.906 58.200 -0.081 0.000 0.985 10 S CB 0.711 63.872 63.200 -0.064 0.000 0.968 10 S HN 0.603 nan 8.310 nan 0.000 0.568 11 F N 1.355 121.210 119.950 -0.157 0.000 2.171 11 F HA -0.010 4.517 4.527 0.001 0.000 0.300 11 F C 2.077 177.705 175.800 -0.286 0.000 1.090 11 F CA 1.882 59.751 58.000 -0.218 0.000 1.293 11 F CB -0.427 38.434 39.000 -0.233 0.000 1.013 11 F HN 0.657 nan 8.300 nan 0.000 0.486 12 E N 0.116 120.233 120.200 -0.140 0.000 2.028 12 E HA -0.130 4.221 4.350 0.001 0.000 0.190 12 E C 2.394 178.953 176.600 -0.069 0.000 0.984 12 E CA 1.622 57.916 56.400 -0.178 0.000 0.800 12 E CB -0.651 29.020 29.700 -0.048 0.000 0.758 12 E HN 0.275 nan 8.360 nan 0.000 0.448 13 S N 0.991 116.648 115.700 -0.073 0.000 2.351 13 S HA -0.260 4.210 4.470 0.001 0.000 0.220 13 S C 2.183 176.741 174.600 -0.071 0.000 1.035 13 S CA 1.222 59.388 58.200 -0.056 0.000 1.031 13 S CB -0.756 62.384 63.200 -0.100 0.000 0.928 13 S HN 0.415 nan 8.310 nan 0.000 0.433 14 A N 2.027 124.746 122.820 -0.168 0.000 1.915 14 A HA -0.149 4.172 4.320 0.001 0.000 0.220 14 A C 2.414 179.950 177.584 -0.080 0.000 1.198 14 A CA 2.266 54.196 52.037 -0.179 0.000 0.647 14 A CB -1.413 17.371 19.000 -0.360 0.000 0.825 14 A HN 0.621 nan 8.150 nan 0.000 0.456 15 A N -1.116 121.533 122.820 -0.286 0.000 1.986 15 A HA -0.151 4.170 4.320 0.001 0.000 0.220 15 A C 2.053 179.749 177.584 0.186 0.000 1.171 15 A CA 1.996 53.903 52.037 -0.217 0.000 0.640 15 A CB -0.461 18.380 19.000 -0.266 0.000 0.811 15 A HN 0.540 nan 8.150 nan 0.000 0.451 16 M N -0.920 118.772 119.600 0.153 0.000 2.502 16 M HA 0.149 4.629 4.480 0.001 0.000 0.243 16 M C 1.161 177.589 176.300 0.213 0.000 1.130 16 M CA 0.673 56.076 55.300 0.172 0.000 1.055 16 M CB -0.544 32.129 32.600 0.121 0.000 1.457 16 M HN 0.337 nan 8.290 nan 0.000 0.488 17 G N 0.336 109.304 108.800 0.281 0.000 2.753 17 G HA2 0.501 4.462 3.960 0.001 0.000 0.285 17 G HA3 0.501 4.462 3.960 0.001 0.000 0.285 17 G C -0.991 174.152 174.900 0.405 0.000 1.344 17 G CA -0.225 45.047 45.100 0.286 0.000 1.050 17 G HN 0.112 nan 8.290 nan 0.000 0.532 18 T N 0.839 115.618 114.554 0.376 0.000 2.786 18 T HA 0.598 4.948 4.350 0.001 0.000 0.283 18 T C -1.123 173.914 174.700 0.562 0.000 0.992 18 T CA -0.051 62.268 62.100 0.364 0.000 0.954 18 T CB 0.508 69.490 68.868 0.191 0.000 0.934 18 T HN 0.614 nan 8.240 nan 0.000 0.440 19 F N 0.816 120.954 119.950 0.314 0.000 2.713 19 F HA 0.745 5.272 4.527 -0.000 0.000 0.311 19 F C -1.667 174.259 175.800 0.210 0.000 1.141 19 F CA -1.541 56.665 58.000 0.343 0.000 0.939 19 F CB 0.487 39.745 39.000 0.430 0.000 1.325 19 F HN 0.207 nan 8.300 nan 0.000 0.453 20 V N 3.238 123.188 119.914 0.061 0.000 2.461 20 V HA 0.290 4.410 4.120 0.001 0.000 0.275 20 V C 0.386 176.325 176.094 -0.258 0.000 1.047 20 V CA -0.495 61.718 62.300 -0.145 0.000 0.955 20 V CB 1.070 32.902 31.823 0.015 0.000 0.988 20 V HN 0.634 nan 8.190 nan 0.000 0.471 21 I N 6.304 126.611 120.570 -0.439 0.000 2.363 21 I HA 0.271 4.441 4.170 0.001 0.000 0.292 21 I C -0.024 175.807 176.117 -0.475 0.000 1.075 21 I CA 0.092 61.146 61.300 -0.409 0.000 1.333 21 I CB 0.370 38.124 38.000 -0.409 0.000 1.415 21 I HN 0.815 nan 8.210 nan 0.000 0.502 22 D N 5.132 125.275 120.400 -0.429 0.000 2.732 22 D HA 0.230 4.870 4.640 0.001 0.000 0.292 22 D C 0.721 176.811 176.300 -0.351 0.000 1.135 22 D CA -0.939 52.829 54.000 -0.386 0.000 1.071 22 D CB 0.549 41.290 40.800 -0.098 0.000 1.457 22 D HN 0.480 nan 8.370 nan 0.000 0.547 23 M N -1.043 118.530 119.600 -0.044 0.000 2.358 23 M HA 0.009 4.490 4.480 0.001 0.000 0.264 23 M C 1.212 177.574 176.300 0.103 0.000 1.064 23 M CA 1.106 56.483 55.300 0.129 0.000 1.093 23 M CB -0.098 32.607 32.600 0.175 0.000 1.401 23 M HN 0.171 nan 8.290 nan 0.000 0.440 24 R N 1.033 121.557 120.500 0.040 0.000 2.090 24 R HA 0.030 4.371 4.340 0.001 0.000 0.219 24 R C 2.701 178.998 176.300 -0.004 0.000 1.100 24 R CA 1.604 57.731 56.100 0.045 0.000 0.991 24 R CB -0.384 29.953 30.300 0.063 0.000 0.893 24 R HN 0.666 nan 8.270 nan 0.000 0.443 25 S N 0.331 115.974 115.700 -0.095 0.000 2.371 25 S HA -0.182 4.289 4.470 0.001 0.000 0.224 25 S C 1.990 176.420 174.600 -0.284 0.000 1.029 25 S CA 0.733 58.715 58.200 -0.363 0.000 0.978 25 S CB -0.744 62.113 63.200 -0.571 0.000 0.833 25 S HN 0.367 nan 8.310 nan 0.000 0.466 26 Y N 2.662 122.806 120.300 -0.259 0.000 2.128 26 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 26 Y C 2.639 178.506 175.900 -0.055 0.000 1.154 26 Y CA 2.170 60.180 58.100 -0.149 0.000 1.149 26 Y CB -0.577 37.819 38.460 -0.108 0.000 0.976 26 Y HN 0.449 nan 8.280 nan 0.000 0.505 27 E N -0.809 119.442 120.200 0.085 0.000 2.070 27 E HA -0.243 4.107 4.350 0.001 0.000 0.197 27 E C 1.880 178.438 176.600 -0.069 0.000 1.004 27 E CA 2.289 58.705 56.400 0.027 0.000 0.805 27 E CB -0.228 29.523 29.700 0.085 0.000 0.744 27 E HN 0.565 nan 8.360 nan 0.000 0.451 28 T N 1.598 116.115 114.554 -0.062 0.000 2.674 28 T HA -0.151 4.199 4.350 0.001 0.000 0.265 28 T C 1.998 176.659 174.700 -0.065 0.000 1.039 28 T CA 1.423 63.504 62.100 -0.031 0.000 1.150 28 T CB -0.274 68.630 68.868 0.059 0.000 0.864 28 T HN 0.145 nan 8.240 nan 0.000 0.427 29 L N 0.585 121.724 121.223 -0.141 0.000 2.005 29 L HA -0.063 4.277 4.340 0.001 0.000 0.207 29 L C 2.770 179.551 176.870 -0.148 0.000 1.072 29 L CA 0.899 55.670 54.840 -0.115 0.000 0.744 29 L CB -0.740 41.225 42.059 -0.156 0.000 0.895 29 L HN 0.107 nan 8.230 nan 0.000 0.433 30 V N 0.218 119.952 119.914 -0.300 0.000 2.370 30 V HA -0.319 3.801 4.120 0.001 0.000 0.252 30 V C 1.803 177.805 176.094 -0.153 0.000 1.068 30 V CA 1.769 63.896 62.300 -0.289 0.000 1.061 30 V CB -0.624 30.933 31.823 -0.443 0.000 0.656 30 V HN 0.511 nan 8.190 nan 0.000 0.455 31 N N -0.161 118.468 118.700 -0.118 0.000 2.383 31 N HA 0.012 4.753 4.740 0.001 0.000 0.192 31 N C 1.160 176.637 175.510 -0.055 0.000 1.141 31 N CA 0.953 53.962 53.050 -0.069 0.000 0.851 31 N CB 0.498 38.958 38.487 -0.046 0.000 0.976 31 N HN 0.656 nan 8.380 nan 0.000 0.465 32 S N -2.245 113.420 115.700 -0.059 0.000 3.031 32 S HA 0.228 4.698 4.470 0.001 0.000 0.253 32 S C 0.715 175.287 174.600 -0.046 0.000 0.996 32 S CA -0.488 57.686 58.200 -0.043 0.000 1.098 32 S CB 0.441 63.624 63.200 -0.029 0.000 1.042 32 S HN -0.038 nan 8.310 nan 0.000 0.593 33 T N 0.825 115.337 114.554 -0.070 0.000 3.029 33 T HA 0.279 4.629 4.350 0.001 0.000 0.256 33 T C 1.001 175.624 174.700 -0.127 0.000 0.914 33 T CA 0.536 62.578 62.100 -0.097 0.000 0.880 33 T CB 0.555 69.357 68.868 -0.111 0.000 1.246 33 T HN 0.555 nan 8.240 nan 0.000 0.523 34 S N 1.789 117.423 115.700 -0.110 0.000 2.481 34 S HA 0.361 4.832 4.470 0.001 0.000 0.267 34 S C 1.470 176.000 174.600 -0.117 0.000 1.174 34 S CA -0.531 57.604 58.200 -0.108 0.000 1.027 34 S CB -0.155 62.995 63.200 -0.083 0.000 1.117 34 S HN -0.020 nan 8.310 nan 0.000 0.495 35 L N 1.376 122.543 121.223 -0.094 0.000 2.230 35 L HA -0.156 4.185 4.340 0.001 0.000 0.217 35 L C 1.757 178.584 176.870 -0.071 0.000 1.090 35 L CA 2.039 56.838 54.840 -0.068 0.000 0.771 35 L CB -1.461 40.578 42.059 -0.034 0.000 0.892 35 L HN 0.678 nan 8.230 nan 0.000 0.438 36 D N -1.290 119.056 120.400 -0.089 0.000 2.120 36 D HA -0.081 4.559 4.640 0.001 0.000 0.202 36 D C 2.310 178.517 176.300 -0.156 0.000 0.972 36 D CA 0.833 54.774 54.000 -0.099 0.000 0.837 36 D CB 0.035 40.782 40.800 -0.089 0.000 0.989 36 D HN 0.311 nan 8.370 nan 0.000 0.469 37 R N 0.388 120.760 120.500 -0.213 0.000 2.083 37 R HA -0.083 4.258 4.340 0.001 0.000 0.237 37 R C 2.537 178.611 176.300 -0.377 0.000 1.137 37 R CA 0.770 56.647 56.100 -0.372 0.000 0.951 37 R CB -0.435 29.625 30.300 -0.401 0.000 0.851 37 R HN 0.280 nan 8.270 nan 0.000 0.434 38 I N 1.111 121.545 120.570 -0.225 0.000 2.118 38 I HA -0.337 3.833 4.170 0.001 0.000 0.241 38 I C 2.493 178.612 176.117 0.005 0.000 1.070 38 I CA 1.521 62.769 61.300 -0.087 0.000 1.327 38 I CB -0.417 37.559 38.000 -0.041 0.000 1.034 38 I HN 0.175 nan 8.210 nan 0.000 0.405 39 K N 0.772 121.156 120.400 -0.027 0.000 2.044 39 K HA -0.231 4.090 4.320 0.001 0.000 0.210 39 K C 2.388 178.989 176.600 0.002 0.000 1.049 39 K CA 2.183 58.471 56.287 0.003 0.000 0.927 39 K CB -0.359 32.133 32.500 -0.014 0.000 0.713 39 K HN 0.460 nan 8.250 nan 0.000 0.443 40 S N 0.569 116.222 115.700 -0.078 0.000 2.365 40 S HA -0.239 4.232 4.470 0.001 0.000 0.221 40 S C 2.068 176.670 174.600 0.004 0.000 1.037 40 S CA 1.386 59.531 58.200 -0.091 0.000 1.060 40 S CB -0.894 62.174 63.200 -0.220 0.000 0.974 40 S HN 0.241 nan 8.310 nan 0.000 0.427 41 Y N 2.717 123.025 120.300 0.014 0.000 2.062 41 Y HA -0.176 4.374 4.550 0.000 0.000 0.276 41 Y C 3.165 179.168 175.900 0.172 0.000 1.189 41 Y CA 0.609 58.770 58.100 0.102 0.000 1.130 41 Y CB -1.480 37.018 38.460 0.063 0.000 0.959 41 Y HN 0.446 nan 8.280 nan 0.000 0.499 42 A N 0.362 123.359 122.820 0.294 0.000 1.917 42 A HA -0.296 4.024 4.320 0.001 0.000 0.219 42 A C 2.133 179.858 177.584 0.236 0.000 1.182 42 A CA 2.184 54.356 52.037 0.226 0.000 0.633 42 A CB -0.915 18.160 19.000 0.126 0.000 0.819 42 A HN 0.525 nan 8.150 nan 0.000 0.448 43 N N 0.613 119.419 118.700 0.178 0.000 2.149 43 N HA -0.130 4.611 4.740 0.001 0.000 0.188 43 N C 1.751 177.376 175.510 0.191 0.000 1.019 43 N CA 1.740 54.881 53.050 0.152 0.000 0.857 43 N CB -0.487 38.055 38.487 0.091 0.000 0.997 43 N HN 0.642 nan 8.380 nan 0.000 0.426 44 S N -0.680 115.169 115.700 0.249 0.000 2.607 44 S HA 0.007 4.478 4.470 0.001 0.000 0.224 44 S C 1.618 176.409 174.600 0.317 0.000 0.969 44 S CA -0.278 58.078 58.200 0.261 0.000 0.927 44 S CB -0.769 62.651 63.200 0.365 0.000 0.772 44 S HN 0.340 nan 8.310 nan 0.000 0.533 45 F N 3.935 124.000 119.950 0.191 0.000 2.043 45 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 45 F C 2.091 177.933 175.800 0.071 0.000 1.121 45 F CA 2.133 60.238 58.000 0.174 0.000 1.199 45 F CB -0.604 38.472 39.000 0.128 0.000 0.968 45 F HN 0.265 nan 8.300 nan 0.000 0.478 46 N N 0.212 118.880 118.700 -0.053 0.000 2.104 46 N HA -0.242 4.498 4.740 0.001 0.000 0.190 46 N C 1.922 177.184 175.510 -0.414 0.000 1.024 46 N CA 1.095 53.950 53.050 -0.325 0.000 0.853 46 N CB -0.476 37.934 38.487 -0.129 0.000 1.008 46 N HN 0.260 nan 8.380 nan 0.000 0.424 47 K N 1.429 121.679 120.400 -0.250 0.000 2.052 47 K HA -0.191 4.129 4.320 0.001 0.000 0.215 47 K C 1.358 177.774 176.600 -0.308 0.000 1.053 47 K CA 1.674 57.782 56.287 -0.298 0.000 0.934 47 K CB -0.426 31.842 32.500 -0.386 0.000 0.717 47 K HN 0.369 nan 8.250 nan 0.000 0.450 48 Y N 0.359 120.580 120.300 -0.131 0.000 2.502 48 Y HA 0.001 4.556 4.550 0.008 0.000 0.295 48 Y C 2.269 178.011 175.900 -0.263 0.000 1.193 48 Y CA 0.256 58.295 58.100 -0.102 0.000 1.295 48 Y CB 0.292 38.709 38.460 -0.071 0.000 1.059 48 Y HN 0.128 nan 8.280 nan 0.000 0.514 49 K N 0.228 120.385 120.400 -0.405 0.000 2.078 49 K HA -0.010 4.311 4.320 0.001 0.000 0.203 49 K C -0.317 176.221 176.600 -0.104 0.000 1.043 49 K CA 0.647 56.676 56.287 -0.430 0.000 0.960 49 K CB 0.012 32.042 32.500 -0.783 0.000 0.761 49 K HN 0.292 nan 8.250 nan 0.000 0.448 50 Y N 0.815 121.099 120.300 -0.026 0.000 2.849 50 Y HA 0.191 4.739 4.550 -0.003 0.000 0.356 50 Y C -0.549 175.366 175.900 0.025 0.000 1.236 50 Y CA -1.466 56.638 58.100 0.006 0.000 1.508 50 Y CB -0.246 38.202 38.460 -0.019 0.000 1.619 50 Y HN 0.032 nan 8.280 nan 0.000 0.513 51 Y N 1.900 122.245 120.300 0.074 0.000 2.301 51 Y HA 0.074 4.626 4.550 0.003 0.000 0.328 51 Y C 1.414 177.349 175.900 0.058 0.000 1.242 51 Y CA -0.843 57.285 58.100 0.047 0.000 1.323 51 Y CB 1.200 39.711 38.460 0.085 0.000 1.266 51 Y HN 0.459 nan 8.280 nan 0.000 0.527 52 T N 3.423 117.634 114.554 -0.571 0.000 4.622 52 T HA 0.368 4.718 4.350 0.001 0.000 0.223 52 T C 0.946 175.689 174.700 0.073 0.000 0.939 52 T CA 0.256 62.181 62.100 -0.292 0.000 1.070 52 T CB -1.609 66.979 68.868 -0.466 0.000 1.391 52 T HN 1.264 nan 8.240 nan 0.000 1.063 53 G N 2.967 111.890 108.800 0.206 0.000 2.622 53 G HA2 -0.329 3.632 3.960 0.001 0.000 0.307 53 G HA3 -0.329 3.632 3.960 0.001 0.000 0.307 53 G C 0.464 175.559 174.900 0.326 0.000 1.226 53 G CA 0.467 45.696 45.100 0.216 0.000 0.997 53 G HN 1.801 nan 8.290 nan 0.000 0.551 54 S N -0.779 115.048 115.700 0.212 0.000 2.617 54 S HA 0.606 5.077 4.470 0.001 0.000 0.259 54 S C 0.158 174.954 174.600 0.326 0.000 1.301 54 S CA 1.291 59.589 58.200 0.163 0.000 0.984 54 S CB 1.639 64.893 63.200 0.089 0.000 0.954 54 S HN 2.478 nan 8.310 nan 0.000 0.572 55 M N 0.202 119.903 119.600 0.168 0.000 2.722 55 M HA 0.263 4.744 4.480 0.001 0.000 0.108 55 M C -0.371 175.908 176.300 -0.034 0.000 0.835 55 M CA 0.511 55.757 55.300 -0.091 0.000 0.648 55 M CB -0.782 31.717 32.600 -0.169 0.000 2.719 55 M HN 1.039 nan 8.290 nan 0.000 0.302 56 G N 1.971 110.765 108.800 -0.010 0.000 2.546 56 G HA2 0.370 4.330 3.960 0.001 0.000 0.239 56 G HA3 0.370 4.330 3.960 0.001 0.000 0.239 56 G C 0.113 175.007 174.900 -0.009 0.000 1.476 56 G CA 0.433 45.535 45.100 0.003 0.000 1.064 56 G HN 0.838 nan 8.290 nan 0.000 0.561 57 E N -1.116 119.083 120.200 -0.002 0.000 2.013 57 E HA 0.140 4.491 4.350 0.001 0.000 0.194 57 E C 2.333 178.940 176.600 0.011 0.000 0.973 57 E CA 1.015 57.416 56.400 0.002 0.000 0.842 57 E CB -0.221 29.478 29.700 -0.002 0.000 0.801 57 E HN 0.639 nan 8.360 nan 0.000 0.476 58 A N 1.459 124.268 122.820 -0.019 0.000 5.065 58 A HA -0.417 3.904 4.320 0.001 0.000 0.353 58 A C 1.463 179.003 177.584 -0.074 0.000 1.666 58 A CA 2.590 54.609 52.037 -0.030 0.000 0.694 58 A CB -2.342 16.660 19.000 0.003 0.000 1.495 58 A HN 0.607 nan 8.150 nan 0.000 0.410 59 D N -2.023 118.348 120.400 -0.048 0.000 2.123 59 D HA -0.139 4.501 4.640 0.001 0.000 0.196 59 D C 1.684 177.837 176.300 -0.246 0.000 0.992 59 D CA 1.999 55.944 54.000 -0.092 0.000 0.833 59 D CB -0.419 40.303 40.800 -0.130 0.000 0.954 59 D HN 0.695 nan 8.370 nan 0.000 0.455 60 Y N 1.683 121.813 120.300 -0.283 0.000 2.145 60 Y HA -0.205 4.346 4.550 0.001 0.000 0.286 60 Y C 2.668 178.356 175.900 -0.353 0.000 1.145 60 Y CA 1.622 59.544 58.100 -0.296 0.000 1.148 60 Y CB -0.004 38.335 38.460 -0.201 0.000 0.981 60 Y HN -0.213 nan 8.280 nan 0.000 0.507 61 R N -0.344 119.954 120.500 -0.338 0.000 2.112 61 R HA -0.251 4.089 4.340 0.001 0.000 0.242 61 R C 2.170 177.934 176.300 -0.893 0.000 1.137 61 R CA 2.209 57.960 56.100 -0.581 0.000 0.944 61 R CB -0.329 29.701 30.300 -0.450 0.000 0.857 61 R HN 0.367 nan 8.270 nan 0.000 0.435 62 M N -0.172 119.003 119.600 -0.708 0.000 2.080 62 M HA -0.149 4.331 4.480 0.001 0.000 0.260 62 M C 2.436 178.217 176.300 -0.865 0.000 1.068 62 M CA 1.825 56.717 55.300 -0.680 0.000 1.109 62 M CB -1.172 31.133 32.600 -0.491 0.000 1.342 62 M HN 0.290 nan 8.290 nan 0.000 0.405 63 A N -0.636 121.505 122.820 -1.131 0.000 1.986 63 A HA -0.204 4.116 4.320 0.001 0.000 0.220 63 A C 2.530 179.858 177.584 -0.427 0.000 1.171 63 A CA 1.904 53.429 52.037 -0.853 0.000 0.640 63 A CB -1.196 17.437 19.000 -0.611 0.000 0.811 63 A HN 0.587 nan 8.150 nan 0.000 0.451 64 C N -2.071 116.900 119.300 -0.548 0.000 2.473 64 C HA -0.071 4.389 4.460 0.001 0.000 0.279 64 C C 2.467 177.484 174.990 0.045 0.000 1.250 64 C CA 0.882 59.742 59.018 -0.265 0.000 1.713 64 C CB -1.658 25.861 27.740 -0.369 0.000 2.066 64 C HN 0.735 nan 8.230 nan 0.000 0.474 65 Y N 1.206 121.382 120.300 -0.207 0.000 2.151 65 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 65 Y C 2.765 178.677 175.900 0.019 0.000 1.166 65 Y CA 0.780 58.769 58.100 -0.186 0.000 1.163 65 Y CB -0.614 37.582 38.460 -0.441 0.000 0.974 65 Y HN 0.355 nan 8.280 nan 0.000 0.511 66 A N -0.472 122.489 122.820 0.234 0.000 1.902 66 A HA -0.247 4.074 4.320 0.001 0.000 0.217 66 A C 1.999 179.863 177.584 0.467 0.000 1.181 66 A CA 1.747 54.015 52.037 0.386 0.000 0.623 66 A CB -1.102 18.136 19.000 0.396 0.000 0.818 66 A HN 0.566 nan 8.150 nan 0.000 0.443 67 H N -0.788 118.467 119.070 0.308 0.000 2.326 67 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 67 H C 2.080 177.597 175.328 0.315 0.000 1.081 67 H CA 1.534 57.816 56.048 0.390 0.000 1.334 67 H CB -0.066 29.880 29.762 0.308 0.000 1.385 67 H HN 0.355 nan 8.280 nan 0.000 0.504 68 L N 1.089 122.451 121.223 0.231 0.000 2.017 68 L HA -0.088 4.252 4.340 0.001 0.000 0.208 68 L C 2.527 179.396 176.870 -0.003 0.000 1.073 68 L CA 1.952 56.663 54.840 -0.214 0.000 0.745 68 L CB -1.675 39.968 42.059 -0.692 0.000 0.894 68 L HN 0.409 nan 8.230 nan 0.000 0.432 69 G N 0.201 109.155 108.800 0.257 0.000 2.599 69 G HA2 -0.397 3.563 3.960 0.001 0.000 0.219 69 G HA3 -0.397 3.563 3.960 0.001 0.000 0.219 69 G C 1.755 176.731 174.900 0.126 0.000 1.193 69 G CA 1.149 46.440 45.100 0.319 0.000 0.778 69 G HN 0.421 nan 8.290 nan 0.000 0.589 70 K N 0.552 120.954 120.400 0.003 0.000 2.032 70 K HA -0.044 4.277 4.320 0.001 0.000 0.209 70 K C 2.961 179.463 176.600 -0.164 0.000 1.048 70 K CA 1.286 57.447 56.287 -0.209 0.000 0.927 70 K CB -0.407 31.648 32.500 -0.741 0.000 0.712 70 K HN 0.234 nan 8.250 nan 0.000 0.441 71 A N 1.674 124.397 122.820 -0.161 0.000 1.903 71 A HA -0.212 4.108 4.320 0.001 0.000 0.219 71 A C 2.202 179.796 177.584 0.018 0.000 1.191 71 A CA 1.704 53.689 52.037 -0.087 0.000 0.638 71 A CB -0.816 18.164 19.000 -0.034 0.000 0.823 71 A HN 0.331 nan 8.150 nan 0.000 0.451 72 L N -1.368 119.896 121.223 0.068 0.000 2.012 72 L HA -0.240 4.100 4.340 0.001 0.000 0.210 72 L C 2.865 179.888 176.870 0.256 0.000 1.073 72 L CA 1.377 56.353 54.840 0.226 0.000 0.748 72 L CB -0.541 41.658 42.059 0.235 0.000 0.891 72 L HN 0.348 nan 8.230 nan 0.000 0.431 73 M N -0.605 119.077 119.600 0.138 0.000 2.159 73 M HA -0.191 4.289 4.480 0.001 0.000 0.263 73 M C 1.891 178.208 176.300 0.028 0.000 1.063 73 M CA 1.561 56.916 55.300 0.092 0.000 1.110 73 M CB -1.171 31.454 32.600 0.042 0.000 1.374 73 M HN 0.247 nan 8.290 nan 0.000 0.411 74 D N -0.876 119.522 120.400 -0.003 0.000 2.097 74 D HA -0.200 4.441 4.640 0.001 0.000 0.195 74 D C 1.939 178.215 176.300 -0.040 0.000 0.989 74 D CA 1.199 55.178 54.000 -0.036 0.000 0.827 74 D CB -0.604 40.165 40.800 -0.052 0.000 0.966 74 D HN 0.450 nan 8.370 nan 0.000 0.456 75 Y N 2.148 122.386 120.300 -0.103 0.000 2.207 75 Y HA -0.290 4.260 4.550 0.000 0.000 0.287 75 Y C 2.535 178.269 175.900 -0.276 0.000 1.156 75 Y CA 2.238 60.234 58.100 -0.172 0.000 1.182 75 Y CB -0.126 38.228 38.460 -0.176 0.000 0.979 75 Y HN -0.002 nan 8.280 nan 0.000 0.521 76 S N -1.199 114.314 115.700 -0.312 0.000 2.382 76 S HA -0.169 4.301 4.470 0.001 0.000 0.228 76 S C 1.929 176.325 174.600 -0.339 0.000 1.027 76 S CA 1.387 59.337 58.200 -0.416 0.000 0.991 76 S CB -1.093 62.079 63.200 -0.048 0.000 0.823 76 S HN 0.266 nan 8.310 nan 0.000 0.469 77 V N 1.885 121.666 119.914 -0.223 0.000 2.283 77 V HA 0.040 4.161 4.120 0.001 0.000 0.243 77 V C 1.427 177.392 176.094 -0.216 0.000 1.039 77 V CA 1.571 63.769 62.300 -0.169 0.000 1.016 77 V CB -0.569 31.193 31.823 -0.103 0.000 0.650 77 V HN 0.815 nan 8.190 nan 0.000 0.449 78 S N 0.565 116.115 115.700 -0.250 0.000 2.669 78 S HA 0.382 4.853 4.470 0.001 0.000 0.315 78 S C 0.005 174.389 174.600 -0.360 0.000 1.106 78 S CA -0.802 57.260 58.200 -0.230 0.000 1.107 78 S CB 1.208 64.328 63.200 -0.134 0.000 0.990 78 S HN 0.295 nan 8.310 nan 0.000 0.471 79 R N 3.099 123.341 120.500 -0.432 0.000 4.980 79 R HA 0.121 4.461 4.340 0.001 0.000 0.190 79 R C -0.838 175.321 176.300 -0.235 0.000 2.095 79 R CA 0.132 55.816 56.100 -0.693 0.000 1.717 79 R CB -1.712 28.308 30.300 -0.466 0.000 1.337 79 R HN 0.686 nan 8.270 nan 0.000 0.820 80 N N 1.339 120.000 118.700 -0.066 0.000 2.426 80 N HA 0.058 4.798 4.740 0.001 0.000 0.257 80 N C -0.896 174.768 175.510 0.257 0.000 1.002 80 N CA -0.526 52.587 53.050 0.104 0.000 0.942 80 N CB 0.916 39.425 38.487 0.035 0.000 1.112 80 N HN -0.012 nan 8.380 nan 0.000 0.499 81 D N 2.212 122.731 120.400 0.198 0.000 2.583 81 D HA -0.025 4.616 4.640 0.001 0.000 0.232 81 D C 0.097 176.407 176.300 0.018 0.000 1.128 81 D CA 1.043 55.081 54.000 0.064 0.000 0.859 81 D CB 0.551 41.370 40.800 0.032 0.000 1.169 81 D HN 0.428 nan 8.370 nan 0.000 0.481 82 K N 1.728 122.098 120.400 -0.051 0.000 2.542 82 K HA 0.351 4.671 4.320 0.001 0.000 0.259 82 K C -1.498 175.034 176.600 -0.114 0.000 0.932 82 K CA -0.897 55.360 56.287 -0.051 0.000 0.820 82 K CB 1.532 34.022 32.500 -0.016 0.000 1.345 82 K HN 0.184 nan 8.250 nan 0.000 0.432 83 L N 4.060 125.231 121.223 -0.088 0.000 2.367 83 L HA 0.328 4.669 4.340 0.001 0.000 0.275 83 L C -1.255 175.535 176.870 -0.134 0.000 1.129 83 L CA 0.193 54.965 54.840 -0.114 0.000 0.839 83 L CB 0.346 42.368 42.059 -0.061 0.000 1.133 83 L HN 0.612 nan 8.230 nan 0.000 0.453 84 Y N 4.063 124.134 120.300 -0.382 0.000 2.341 84 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 84 Y C -0.322 175.508 175.900 -0.116 0.000 1.014 84 Y CA -0.279 57.630 58.100 -0.317 0.000 1.111 84 Y CB 1.332 39.421 38.460 -0.618 0.000 1.194 84 Y HN 0.809 nan 8.280 nan 0.000 0.462 85 T N 4.587 118.620 114.554 -0.868 0.000 2.909 85 T HA 0.574 4.925 4.350 0.001 0.000 0.299 85 T C -3.058 171.164 174.700 -0.797 0.000 1.073 85 T CA -2.391 59.371 62.100 -0.563 0.000 0.999 85 T CB 1.899 70.627 68.868 -0.234 0.000 1.098 85 T HN 0.328 nan 8.240 nan 0.000 0.477 86 P HA 0.285 nan 4.420 nan 0.000 0.271 86 P C -2.432 174.718 177.300 -0.250 0.000 1.233 86 P CA -1.143 61.849 63.100 -0.179 0.000 0.789 86 P CB -0.640 31.083 31.700 0.038 0.000 0.951 87 P HA 0.026 nan 4.420 nan 0.000 0.268 87 P C -0.286 176.973 177.300 -0.069 0.000 1.205 87 P CA 0.345 63.208 63.100 -0.396 0.000 0.771 87 P CB 0.076 31.501 31.700 -0.459 0.000 0.858 88 T N 1.697 116.212 114.554 -0.065 0.000 2.918 88 T HA 0.315 4.665 4.350 0.001 0.000 0.302 88 T C 0.255 174.963 174.700 0.013 0.000 1.045 88 T CA 0.063 62.156 62.100 -0.012 0.000 1.114 88 T CB 0.254 69.114 68.868 -0.013 0.000 0.965 88 T HN 0.126 nan 8.240 nan 0.000 0.540 89 V N 1.907 121.814 119.914 -0.013 0.000 3.130 89 V HA 0.626 4.746 4.120 0.001 0.000 0.310 89 V C -0.442 175.627 176.094 -0.041 0.000 1.158 89 V CA -0.909 61.367 62.300 -0.039 0.000 1.029 89 V CB 2.730 34.469 31.823 -0.141 0.000 1.057 89 V HN 0.883 nan 8.190 nan 0.000 0.436 90 S N 0.865 116.542 115.700 -0.037 0.000 2.532 90 S HA 0.707 5.177 4.470 0.001 0.000 0.299 90 S C -0.829 173.744 174.600 -0.045 0.000 1.105 90 S CA -0.523 57.658 58.200 -0.032 0.000 1.018 90 S CB 1.868 65.061 63.200 -0.011 0.000 1.021 90 S HN 0.461 nan 8.310 nan 0.000 0.483 91 V N 4.291 124.176 119.914 -0.048 0.000 2.417 91 V HA 0.501 4.621 4.120 0.001 0.000 0.291 91 V C -0.170 175.905 176.094 -0.031 0.000 1.024 91 V CA -0.641 61.630 62.300 -0.049 0.000 0.861 91 V CB 1.299 33.084 31.823 -0.064 0.000 0.985 91 V HN 0.815 nan 8.190 nan 0.000 0.436 92 N N 2.041 120.727 118.700 -0.023 0.000 2.225 92 N HA 0.367 5.107 4.740 0.001 0.000 0.298 92 N C -0.329 175.174 175.510 -0.013 0.000 1.076 92 N CA -0.346 52.695 53.050 -0.015 0.000 0.792 92 N CB 2.418 40.901 38.487 -0.008 0.000 1.498 92 N HN 0.623 nan 8.380 nan 0.000 0.474 93 S N -0.284 115.410 115.700 -0.011 0.000 2.641 93 S HA 0.190 4.661 4.470 0.001 0.000 0.251 93 S C 0.544 175.141 174.600 -0.005 0.000 1.332 93 S CA 0.427 58.621 58.200 -0.009 0.000 0.968 93 S CB 0.210 63.405 63.200 -0.008 0.000 0.987 93 S HN 0.697 nan 8.310 nan 0.000 0.587 94 T N -0.005 114.547 114.554 -0.004 0.000 4.314 94 T HA 0.448 4.798 4.350 0.001 0.000 0.262 94 T C -0.146 174.554 174.700 -0.001 0.000 0.939 94 T CA -0.404 61.696 62.100 -0.001 0.000 1.179 94 T CB -0.977 67.891 68.868 0.001 0.000 0.973 94 T HN 0.652 nan 8.240 nan 0.000 0.525 95 L N 0.000 121.222 121.223 -0.002 0.000 2.949 95 L HA 0.000 4.340 4.340 0.001 0.000 0.249 95 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 95 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502