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 2qbj_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.001 0.000 1.064 4 I N -0.818 119.749 120.570 -0.004 0.000 2.586 4 I HA 0.523 4.693 4.170 0.000 0.000 0.288 4 I C -0.535 175.580 176.117 -0.004 0.000 1.147 4 I CA -0.749 60.544 61.300 -0.011 0.000 1.047 4 I CB 1.972 39.963 38.000 -0.015 0.000 1.244 4 I HN 0.344 nan 8.210 nan 0.000 0.429 5 R N 3.858 124.352 120.500 -0.011 0.000 2.473 5 R HA 0.385 4.725 4.340 0.000 0.000 0.315 5 R C -0.163 176.152 176.300 0.025 0.000 0.972 5 R CA 0.485 56.590 56.100 0.008 0.000 1.047 5 R CB 0.132 30.428 30.300 -0.007 0.000 0.932 5 R HN 0.969 nan 8.270 nan 0.000 0.411 6 T N 0.223 114.817 114.554 0.068 0.000 2.841 6 T HA 0.741 5.091 4.350 0.000 0.000 0.296 6 T C -0.463 174.318 174.700 0.136 0.000 1.166 6 T CA -0.965 61.203 62.100 0.113 0.000 1.007 6 T CB 1.711 70.622 68.868 0.073 0.000 1.253 6 T HN 0.345 nan 8.240 nan 0.000 0.511 7 L N 0.952 122.273 121.223 0.162 0.000 2.472 7 L HA 0.538 4.878 4.340 0.000 0.000 0.260 7 L C -0.722 176.182 176.870 0.056 0.000 0.963 7 L CA -1.153 53.745 54.840 0.096 0.000 0.829 7 L CB 2.504 44.618 42.059 0.090 0.000 1.348 7 L HN 0.842 nan 8.230 nan 0.000 0.408 8 Q N 1.142 120.950 119.800 0.014 0.000 2.282 8 Q HA 0.851 5.191 4.340 0.000 0.000 0.260 8 Q C -0.503 175.478 176.000 -0.032 0.000 0.964 8 Q CA -0.828 54.973 55.803 -0.002 0.000 0.880 8 Q CB 2.759 31.495 28.738 -0.003 0.000 1.286 8 Q HN 0.738 nan 8.270 nan 0.000 0.445 9 G N 1.438 110.215 108.800 -0.038 0.000 2.704 9 G HA2 0.501 4.461 3.960 0.000 0.000 0.293 9 G HA3 0.501 4.461 3.960 0.000 0.000 0.293 9 G C -1.308 173.561 174.900 -0.052 0.000 1.421 9 G CA -1.290 43.774 45.100 -0.060 0.000 0.870 9 G HN 0.776 nan 8.290 nan 0.000 0.492 10 R N -0.634 119.833 120.500 -0.055 0.000 2.594 10 R HA 0.444 4.784 4.340 0.000 0.000 0.272 10 R C -0.538 175.729 176.300 -0.054 0.000 1.074 10 R CA -0.469 55.603 56.100 -0.046 0.000 1.105 10 R CB 1.045 31.319 30.300 -0.042 0.000 1.008 10 R HN 0.150 nan 8.270 nan 0.000 0.472 11 V N 5.228 125.115 119.914 -0.044 0.000 2.229 11 V HA -0.025 4.095 4.120 0.000 0.000 0.245 11 V C 1.393 177.458 176.094 -0.049 0.000 1.243 11 V CA -0.043 62.228 62.300 -0.048 0.000 1.176 11 V CB 0.543 32.345 31.823 -0.035 0.000 1.323 11 V HN 0.860 nan 8.190 nan 0.000 0.499 12 V N 3.280 123.156 119.914 -0.063 0.000 2.720 12 V HA -0.043 4.077 4.120 0.000 0.000 0.256 12 V C 1.010 177.073 176.094 -0.053 0.000 1.082 12 V CA 2.045 64.310 62.300 -0.058 0.000 1.101 12 V CB 0.577 32.358 31.823 -0.071 0.000 0.693 12 V HN 0.756 nan 8.190 nan 0.000 0.479 13 S N -0.826 114.838 115.700 -0.059 0.000 2.533 13 S HA 0.526 4.996 4.470 0.000 0.000 0.271 13 S C -1.681 172.897 174.600 -0.036 0.000 1.143 13 S CA -0.459 57.713 58.200 -0.046 0.000 0.891 13 S CB 1.764 64.931 63.200 -0.054 0.000 1.105 13 S HN 0.470 nan 8.310 nan 0.000 0.468 14 D N 2.237 122.624 120.400 -0.020 0.000 2.445 14 D HA 0.352 4.992 4.640 0.000 0.000 0.236 14 D C -0.401 175.897 176.300 -0.003 0.000 1.315 14 D CA -0.234 53.760 54.000 -0.011 0.000 0.924 14 D CB 0.285 41.077 40.800 -0.013 0.000 1.447 14 D HN 0.556 nan 8.370 nan 0.000 0.532 15 K N 1.570 121.973 120.400 0.005 0.000 2.585 15 K HA 0.280 4.600 4.320 0.000 0.000 0.210 15 K C 0.500 177.111 176.600 0.018 0.000 1.294 15 K CA -0.209 56.084 56.287 0.009 0.000 1.025 15 K CB 1.065 33.570 32.500 0.008 0.000 1.076 15 K HN 0.261 nan 8.250 nan 0.000 0.613 16 M N 1.280 120.896 119.600 0.026 0.000 2.444 16 M HA 0.193 4.673 4.480 0.000 0.000 0.319 16 M C -0.241 176.081 176.300 0.038 0.000 1.183 16 M CA -0.266 55.057 55.300 0.038 0.000 1.032 16 M CB 1.281 33.915 32.600 0.057 0.000 1.569 16 M HN -0.068 nan 8.290 nan 0.000 0.468 17 E N 2.230 122.456 120.200 0.042 0.000 2.081 17 E HA 0.028 4.378 4.350 0.000 0.000 0.270 17 E C -0.176 176.464 176.600 0.066 0.000 1.180 17 E CA 0.234 56.660 56.400 0.044 0.000 0.926 17 E CB 0.131 29.856 29.700 0.041 0.000 1.035 17 E HN 0.540 nan 8.360 nan 0.000 0.418 18 K N 0.237 120.665 120.400 0.047 0.000 3.571 18 K HA -0.173 4.147 4.320 0.000 0.000 0.275 18 K C -0.086 176.564 176.600 0.083 0.000 1.034 18 K CA 1.162 57.474 56.287 0.041 0.000 1.116 18 K CB -1.091 31.474 32.500 0.107 0.000 1.386 18 K HN 0.309 nan 8.250 nan 0.000 0.466 19 S N 1.136 116.903 115.700 0.112 0.000 2.448 19 S HA 0.387 4.857 4.470 0.000 0.000 0.279 19 S C -0.138 174.510 174.600 0.080 0.000 1.195 19 S CA -0.325 57.953 58.200 0.129 0.000 1.051 19 S CB 0.566 63.843 63.200 0.128 0.000 0.948 19 S HN 0.141 nan 8.310 nan 0.000 0.493 20 I N 3.605 124.216 120.570 0.069 0.000 2.493 20 I HA 0.383 4.553 4.170 0.000 0.000 0.298 20 I C -0.337 175.768 176.117 -0.019 0.000 0.998 20 I CA -0.469 60.842 61.300 0.018 0.000 1.137 20 I CB 1.891 39.894 38.000 0.004 0.000 1.310 20 I HN 0.299 nan 8.210 nan 0.000 0.445 21 V N 6.546 126.411 119.914 -0.082 0.000 2.483 21 V HA 0.634 4.754 4.120 0.000 0.000 0.295 21 V C -0.182 175.814 176.094 -0.163 0.000 1.035 21 V CA -0.628 61.549 62.300 -0.206 0.000 0.896 21 V CB 1.688 33.360 31.823 -0.253 0.000 0.986 21 V HN 0.442 nan 8.190 nan 0.000 0.447 22 V N 2.432 122.229 119.914 -0.195 0.000 3.074 22 V HA 0.910 5.030 4.120 0.000 0.000 0.314 22 V C -0.024 175.969 176.094 -0.167 0.000 1.117 22 V CA -0.792 61.417 62.300 -0.150 0.000 1.014 22 V CB 2.154 33.900 31.823 -0.129 0.000 1.057 22 V HN 0.990 nan 8.190 nan 0.000 0.438 23 A N 2.817 125.559 122.820 -0.130 0.000 2.332 23 A HA 0.867 5.187 4.320 0.000 0.000 0.300 23 A C -1.206 176.309 177.584 -0.115 0.000 1.153 23 A CA -0.290 51.674 52.037 -0.121 0.000 0.764 23 A CB 0.519 19.464 19.000 -0.092 0.000 1.174 23 A HN 0.605 nan 8.150 nan 0.000 0.467 24 I N 2.444 122.934 120.570 -0.133 0.000 2.339 24 I HA 0.278 4.448 4.170 0.000 0.000 0.290 24 I C 0.360 176.407 176.117 -0.118 0.000 0.994 24 I CA 0.095 61.318 61.300 -0.129 0.000 1.191 24 I CB 1.583 39.490 38.000 -0.155 0.000 1.343 24 I HN 0.675 nan 8.210 nan 0.000 0.458 25 E N 6.875 127.001 120.200 -0.123 0.000 2.314 25 E HA 0.780 5.130 4.350 0.000 0.000 0.262 25 E C -0.557 175.926 176.600 -0.196 0.000 1.093 25 E CA -0.952 55.366 56.400 -0.137 0.000 0.908 25 E CB 1.370 30.986 29.700 -0.140 0.000 1.091 25 E HN 0.517 nan 8.360 nan 0.000 0.425 26 R N 0.299 120.676 120.500 -0.206 0.000 2.633 26 R HA 0.293 4.633 4.340 0.000 0.000 0.256 26 R C -1.367 174.877 176.300 -0.093 0.000 1.131 26 R CA -0.733 55.229 56.100 -0.230 0.000 0.994 26 R CB 0.121 30.360 30.300 -0.101 0.000 1.261 26 R HN 0.199 nan 8.270 nan 0.000 0.446 27 F N 1.350 121.346 119.950 0.077 0.000 2.399 27 F HA 0.666 5.193 4.527 0.000 0.000 0.313 27 F C 0.668 176.558 175.800 0.150 0.000 1.202 27 F CA -0.848 57.235 58.000 0.138 0.000 1.192 27 F CB 1.164 40.277 39.000 0.189 0.000 1.256 27 F HN 0.341 nan 8.300 nan 0.000 0.558 28 V N 1.315 121.468 119.914 0.398 0.000 2.871 28 V HA 0.211 4.331 4.120 0.000 0.000 0.283 28 V C -0.998 175.000 176.094 -0.160 0.000 1.422 28 V CA -1.225 61.157 62.300 0.136 0.000 0.943 28 V CB 1.523 33.372 31.823 0.044 0.000 1.125 28 V HN 0.811 nan 8.190 nan 0.000 0.440 29 K N 6.024 126.098 120.400 -0.544 0.000 2.412 29 K HA 0.227 4.547 4.320 0.000 0.000 0.281 29 K C -0.046 176.331 176.600 -0.370 0.000 1.027 29 K CA -0.304 55.399 56.287 -0.972 0.000 0.989 29 K CB 0.362 32.245 32.500 -1.029 0.000 0.935 29 K HN 0.920 nan 8.250 nan 0.000 0.475 30 H N 6.387 125.265 119.070 -0.320 0.000 2.975 30 H HA 0.046 4.602 4.556 0.000 0.000 0.303 30 H C -1.854 173.357 175.328 -0.194 0.000 1.023 30 H CA -1.769 54.166 56.048 -0.188 0.000 1.473 30 H CB 1.140 30.855 29.762 -0.079 0.000 1.498 30 H HN 0.535 nan 8.280 nan 0.000 0.549 31 P HA -0.006 nan 4.420 nan 0.000 0.290 31 P C 0.678 177.991 177.300 0.022 0.000 1.584 31 P CA 0.759 63.837 63.100 -0.037 0.000 0.813 31 P CB -0.322 31.309 31.700 -0.114 0.000 1.775 32 I N -4.185 116.423 120.570 0.064 0.000 4.430 32 I HA -0.067 4.103 4.170 0.000 0.000 0.376 32 I C 0.360 176.527 176.117 0.084 0.000 0.649 32 I CA 0.078 61.371 61.300 -0.011 0.000 1.412 32 I CB -0.214 37.704 38.000 -0.138 0.000 3.360 32 I HN -0.203 nan 8.210 nan 0.000 0.988 33 Y N 0.629 120.833 120.300 -0.160 0.000 2.498 33 Y HA 0.328 4.878 4.550 0.000 0.000 0.259 33 Y C 1.997 177.834 175.900 -0.106 0.000 1.086 33 Y CA 0.359 58.306 58.100 -0.256 0.000 1.287 33 Y CB 1.131 39.224 38.460 -0.613 0.000 1.146 33 Y HN 0.391 nan 8.280 nan 0.000 0.523 34 G N 1.139 109.993 108.800 0.090 0.000 2.812 34 G HA2 -0.397 3.563 3.960 0.000 0.000 0.219 34 G HA3 -0.397 3.563 3.960 0.000 0.000 0.219 34 G C 0.372 175.243 174.900 -0.049 0.000 1.275 34 G CA 0.226 45.328 45.100 0.003 0.000 0.769 34 G HN 0.218 nan 8.290 nan 0.000 0.527 35 K N 1.336 121.783 120.400 0.078 0.000 2.513 35 K HA 0.142 4.462 4.320 0.000 0.000 0.275 35 K C -0.337 176.301 176.600 0.064 0.000 1.025 35 K CA 0.228 56.590 56.287 0.124 0.000 1.125 35 K CB -0.552 32.027 32.500 0.131 0.000 0.843 35 K HN 0.191 nan 8.250 nan 0.000 0.486 36 F N 6.767 126.736 119.950 0.031 0.000 2.626 36 F HA 0.250 4.777 4.527 0.000 0.000 0.353 36 F C 0.041 175.867 175.800 0.043 0.000 1.230 36 F CA -0.601 57.413 58.000 0.023 0.000 1.298 36 F CB -0.479 38.474 39.000 -0.079 0.000 1.670 36 F HN 0.332 nan 8.300 nan 0.000 0.633 37 I N 1.712 122.390 120.570 0.181 0.000 2.668 37 I HA -0.012 4.158 4.170 0.000 0.000 0.285 37 I C 0.815 177.070 176.117 0.230 0.000 1.168 37 I CA -0.064 61.341 61.300 0.174 0.000 1.424 37 I CB 0.173 38.256 38.000 0.138 0.000 1.377 37 I HN 0.236 nan 8.210 nan 0.000 0.560 38 K N 6.472 127.039 120.400 0.279 0.000 2.368 38 K HA 0.255 4.575 4.320 0.000 0.000 0.282 38 K C -0.429 176.257 176.600 0.143 0.000 1.035 38 K CA -0.277 56.202 56.287 0.319 0.000 0.973 38 K CB 0.741 33.457 32.500 0.359 0.000 0.957 38 K HN 0.501 nan 8.250 nan 0.000 0.474 39 R N 1.119 121.669 120.500 0.085 0.000 2.873 39 R HA 0.496 4.836 4.340 0.000 0.000 0.264 39 R C -0.983 175.309 176.300 -0.014 0.000 1.026 39 R CA -0.362 55.755 56.100 0.028 0.000 1.002 39 R CB 1.840 32.148 30.300 0.015 0.000 1.174 39 R HN 0.663 nan 8.270 nan 0.000 0.488 40 T N 0.197 114.736 114.554 -0.025 0.000 2.906 40 T HA 0.617 4.967 4.350 0.000 0.000 0.295 40 T C -1.118 173.546 174.700 -0.060 0.000 1.061 40 T CA -0.686 61.384 62.100 -0.051 0.000 1.000 40 T CB 1.937 70.778 68.868 -0.045 0.000 1.103 40 T HN 0.466 nan 8.240 nan 0.000 0.486 41 T N 2.479 116.981 114.554 -0.087 0.000 3.011 41 T HA 0.376 4.726 4.350 0.000 0.000 0.303 41 T C -0.599 174.018 174.700 -0.137 0.000 0.997 41 T CA -0.847 61.193 62.100 -0.101 0.000 1.007 41 T CB 1.196 69.997 68.868 -0.111 0.000 1.017 41 T HN 0.374 nan 8.240 nan 0.000 0.443 42 K N 2.497 122.824 120.400 -0.122 0.000 2.218 42 K HA 0.638 4.958 4.320 0.000 0.000 0.276 42 K C -0.850 175.632 176.600 -0.198 0.000 1.022 42 K CA -0.707 55.480 56.287 -0.167 0.000 0.946 42 K CB 0.852 33.264 32.500 -0.147 0.000 1.000 42 K HN 0.207 nan 8.250 nan 0.000 0.468 43 L N 1.611 122.662 121.223 -0.287 0.000 2.303 43 L HA 0.345 4.685 4.340 0.000 0.000 0.256 43 L C -1.055 175.624 176.870 -0.317 0.000 1.034 43 L CA -0.650 54.037 54.840 -0.255 0.000 0.832 43 L CB 1.769 43.557 42.059 -0.451 0.000 1.403 43 L HN 0.569 nan 8.230 nan 0.000 0.419 44 H N 0.037 119.059 119.070 -0.080 0.000 2.645 44 H HA 0.543 5.099 4.556 0.000 0.000 0.257 44 H C -0.506 174.864 175.328 0.070 0.000 1.269 44 H CA -0.604 55.444 56.048 0.001 0.000 1.409 44 H CB 0.650 30.424 29.762 0.019 0.000 1.434 44 H HN 0.165 nan 8.280 nan 0.000 0.505 45 V N 0.945 120.940 119.914 0.136 0.000 3.319 45 V HA 0.017 4.137 4.120 0.000 0.000 0.303 45 V C 0.436 176.660 176.094 0.217 0.000 1.094 45 V CA -0.376 62.039 62.300 0.192 0.000 1.106 45 V CB 0.607 32.506 31.823 0.126 0.000 1.099 45 V HN 0.730 nan 8.190 nan 0.000 0.476 46 H N 1.366 120.501 119.070 0.109 0.000 2.638 46 H HA 0.417 4.973 4.556 0.000 0.000 0.303 46 H C -0.886 174.476 175.328 0.056 0.000 1.034 46 H CA -0.837 55.257 56.048 0.076 0.000 1.225 46 H CB 0.649 30.453 29.762 0.071 0.000 1.394 46 H HN 0.639 nan 8.280 nan 0.000 0.477 47 D N 4.326 124.576 120.400 -0.249 0.000 2.622 47 D HA 0.064 4.704 4.640 0.000 0.000 0.262 47 D C 0.979 177.070 176.300 -0.348 0.000 1.189 47 D CA -0.232 53.615 54.000 -0.254 0.000 0.985 47 D CB 0.304 41.048 40.800 -0.094 0.000 0.994 47 D HN 0.637 nan 8.370 nan 0.000 0.513 48 E N 1.473 121.290 120.200 -0.638 0.000 2.086 48 E HA -0.207 4.143 4.350 0.000 0.000 0.200 48 E C 0.786 177.308 176.600 -0.129 0.000 1.012 48 E CA 0.953 57.140 56.400 -0.356 0.000 0.812 48 E CB 0.252 29.814 29.700 -0.230 0.000 0.743 48 E HN 0.511 nan 8.360 nan 0.000 0.453 49 N N 0.526 119.160 118.700 -0.111 0.000 2.398 49 N HA -0.051 4.689 4.740 0.000 0.000 0.188 49 N C -0.161 175.321 175.510 -0.046 0.000 1.122 49 N CA 0.398 53.414 53.050 -0.056 0.000 0.866 49 N CB -0.011 38.450 38.487 -0.043 0.000 0.970 49 N HN 0.183 nan 8.380 nan 0.000 0.462 50 N N 0.860 119.524 118.700 -0.060 0.000 2.732 50 N HA -0.238 4.502 4.740 0.000 0.000 0.250 50 N C 0.884 176.376 175.510 -0.030 0.000 1.097 50 N CA 1.102 54.129 53.050 -0.038 0.000 0.812 50 N CB -1.121 37.353 38.487 -0.021 0.000 1.148 50 N HN 0.609 nan 8.380 nan 0.000 0.572 51 E N -0.666 119.513 120.200 -0.034 0.000 2.171 51 E HA -0.221 4.129 4.350 0.000 0.000 0.197 51 E C 0.885 177.473 176.600 -0.020 0.000 0.997 51 E CA 1.376 57.761 56.400 -0.024 0.000 0.810 51 E CB -0.408 29.277 29.700 -0.025 0.000 0.738 51 E HN 0.667 nan 8.360 nan 0.000 0.467 52 C N 0.447 119.733 119.300 -0.023 0.000 2.405 52 C HA 0.827 5.287 4.460 0.000 0.000 0.365 52 C C 0.845 175.825 174.990 -0.017 0.000 1.233 52 C CA -0.303 58.705 59.018 -0.018 0.000 2.230 52 C CB 0.889 28.619 27.740 -0.018 0.000 2.443 52 C HN 0.322 nan 8.230 nan 0.000 0.556 53 G N 1.323 110.114 108.800 -0.015 0.000 3.075 53 G HA2 0.613 4.573 3.960 0.000 0.000 0.253 53 G HA3 0.613 4.573 3.960 0.000 0.000 0.253 53 G C -0.861 174.029 174.900 -0.016 0.000 1.353 53 G CA -1.001 44.091 45.100 -0.014 0.000 1.051 53 G HN 1.117 nan 8.290 nan 0.000 0.553 54 I N -0.342 120.219 120.570 -0.015 0.000 2.638 54 I HA 0.427 4.597 4.170 0.000 0.000 0.286 54 I C 1.398 177.504 176.117 -0.017 0.000 1.088 54 I CA 1.389 62.678 61.300 -0.018 0.000 1.397 54 I CB 1.161 39.151 38.000 -0.017 0.000 1.414 54 I HN 1.113 nan 8.210 nan 0.000 0.566 55 G N 4.669 113.456 108.800 -0.021 0.000 2.336 55 G HA2 -0.286 3.674 3.960 0.000 0.000 0.233 55 G HA3 -0.286 3.674 3.960 0.000 0.000 0.233 55 G C 0.037 174.926 174.900 -0.018 0.000 1.053 55 G CA 0.233 45.322 45.100 -0.019 0.000 0.625 55 G HN 0.689 nan 8.290 nan 0.000 0.511 56 D N 0.094 120.483 120.400 -0.017 0.000 2.419 56 D HA 0.381 5.021 4.640 0.000 0.000 0.236 56 D C 0.683 176.972 176.300 -0.018 0.000 1.165 56 D CA 0.388 54.379 54.000 -0.016 0.000 0.882 56 D CB 1.247 42.039 40.800 -0.014 0.000 1.201 56 D HN 0.241 nan 8.370 nan 0.000 0.443 57 V N 2.590 122.494 119.914 -0.015 0.000 2.154 57 V HA 0.130 4.250 4.120 0.000 0.000 0.265 57 V C 0.062 176.149 176.094 -0.012 0.000 1.293 57 V CA -0.559 61.731 62.300 -0.017 0.000 1.205 57 V CB -0.133 31.681 31.823 -0.015 0.000 1.306 57 V HN 0.408 nan 8.190 nan 0.000 0.479 58 V N 0.758 120.665 119.914 -0.012 0.000 2.686 58 V HA 0.636 4.756 4.120 0.000 0.000 0.295 58 V C 0.009 176.106 176.094 0.005 0.000 1.057 58 V CA -0.471 61.827 62.300 -0.003 0.000 1.012 58 V CB 1.779 33.601 31.823 -0.002 0.000 1.006 58 V HN 0.784 nan 8.190 nan 0.000 0.477 59 E N 4.754 124.966 120.200 0.020 0.000 2.207 59 E HA 0.643 4.993 4.350 0.000 0.000 0.270 59 E C -1.161 175.482 176.600 0.072 0.000 0.927 59 E CA -0.865 55.559 56.400 0.039 0.000 0.799 59 E CB 2.145 31.866 29.700 0.035 0.000 1.172 59 E HN 0.890 nan 8.360 nan 0.000 0.404 60 I N -0.442 120.204 120.570 0.127 0.000 3.509 60 I HA 0.667 4.837 4.170 0.000 0.000 0.311 60 I C -1.384 174.896 176.117 0.272 0.000 1.178 60 I CA -1.264 60.152 61.300 0.193 0.000 0.963 60 I CB 1.190 39.342 38.000 0.253 0.000 1.352 60 I HN 0.851 nan 8.210 nan 0.000 0.482 61 R N 0.174 120.826 120.500 0.254 0.000 2.764 61 R HA 0.582 4.922 4.340 0.000 0.000 0.270 61 R C -1.034 175.029 176.300 -0.395 0.000 1.014 61 R CA -0.779 55.333 56.100 0.019 0.000 0.904 61 R CB 1.374 31.642 30.300 -0.053 0.000 1.236 61 R HN 0.710 nan 8.270 nan 0.000 0.466 62 E N 0.810 120.339 120.200 -1.119 0.000 2.383 62 E HA 0.351 4.701 4.350 0.000 0.000 0.264 62 E C -0.575 175.653 176.600 -0.619 0.000 1.050 62 E CA -0.336 55.171 56.400 -1.489 0.000 0.896 62 E CB 0.803 29.659 29.700 -1.406 0.000 0.982 62 E HN 0.739 nan 8.360 nan 0.000 0.424 63 C N 2.052 121.080 119.300 -0.454 0.000 3.292 63 C HA 0.547 5.007 4.460 0.000 0.000 0.369 63 C C -0.176 174.726 174.990 -0.148 0.000 1.664 63 C CA -1.179 57.710 59.018 -0.216 0.000 1.204 63 C CB 0.512 28.183 27.740 -0.117 0.000 1.978 63 C HN 0.942 nan 8.230 nan 0.000 0.435 64 R N 2.134 122.580 120.500 -0.091 0.000 2.585 64 R HA 0.255 4.595 4.340 0.000 0.000 0.275 64 R C -2.053 174.217 176.300 -0.049 0.000 1.018 64 R CA -0.329 55.732 56.100 -0.064 0.000 1.072 64 R CB 0.432 30.701 30.300 -0.051 0.000 0.953 64 R HN 0.656 nan 8.270 nan 0.000 0.419 65 P HA -0.018 nan 4.420 nan 0.000 0.264 65 P C -0.134 177.146 177.300 -0.032 0.000 1.236 65 P CA 0.185 63.276 63.100 -0.015 0.000 0.811 65 P CB 0.493 32.188 31.700 -0.008 0.000 0.840 66 L N 2.205 123.403 121.223 -0.041 0.000 2.492 66 L HA 0.150 4.490 4.340 0.000 0.000 0.223 66 L C 1.396 178.228 176.870 -0.064 0.000 1.132 66 L CA 1.036 55.824 54.840 -0.087 0.000 0.850 66 L CB -0.737 41.217 42.059 -0.175 0.000 0.966 66 L HN 0.494 nan 8.230 nan 0.000 0.454 67 S N -2.025 113.654 115.700 -0.035 0.000 2.631 67 S HA 0.243 4.713 4.470 0.000 0.000 0.267 67 S C -1.376 173.206 174.600 -0.030 0.000 1.096 67 S CA -0.985 57.196 58.200 -0.032 0.000 0.911 67 S CB 0.297 63.477 63.200 -0.033 0.000 1.175 67 S HN 0.046 nan 8.310 nan 0.000 0.478 68 K N 1.672 122.046 120.400 -0.043 0.000 2.436 68 K HA 0.293 4.613 4.320 0.000 0.000 0.275 68 K C 1.252 177.782 176.600 -0.116 0.000 0.999 68 K CA 1.047 57.296 56.287 -0.063 0.000 0.980 68 K CB 0.200 32.660 32.500 -0.066 0.000 0.919 68 K HN 1.046 nan 8.250 nan 0.000 0.484 69 T N -1.376 113.101 114.554 -0.129 0.000 10.649 69 T HA -0.345 4.005 4.350 0.000 0.000 0.405 69 T C 0.289 174.936 174.700 -0.088 0.000 1.545 69 T CA 1.774 63.731 62.100 -0.237 0.000 2.508 69 T CB -1.057 67.375 68.868 -0.727 0.000 2.850 69 T HN 0.667 nan 8.240 nan 0.000 1.062 70 K N 1.450 121.835 120.400 -0.025 0.000 2.273 70 K HA 0.565 4.885 4.320 0.000 0.000 0.287 70 K C -0.086 176.588 176.600 0.124 0.000 1.089 70 K CA 0.225 56.568 56.287 0.093 0.000 0.909 70 K CB 0.359 32.894 32.500 0.059 0.000 1.123 70 K HN 0.308 nan 8.250 nan 0.000 0.473 71 S N 3.447 119.302 115.700 0.258 0.000 3.051 71 S HA 0.158 4.628 4.470 0.000 0.000 0.250 71 S C -1.603 173.152 174.600 0.259 0.000 0.906 71 S CA -0.641 57.697 58.200 0.230 0.000 1.234 71 S CB 0.194 63.529 63.200 0.225 0.000 1.175 71 S HN 0.548 nan 8.310 nan 0.000 0.635 72 W N 1.279 122.611 121.300 0.053 0.000 2.839 72 W HA 0.578 5.238 4.660 0.000 0.000 0.334 72 W C -0.402 176.166 176.519 0.082 0.000 1.064 72 W CA -0.465 56.913 57.345 0.056 0.000 1.236 72 W CB 1.138 30.628 29.460 0.050 0.000 1.405 72 W HN -0.209 nan 8.180 nan 0.000 0.478 73 T N 4.835 119.526 114.554 0.229 0.000 2.824 73 T HA 0.352 4.702 4.350 0.000 0.000 0.280 73 T C -0.527 174.264 174.700 0.153 0.000 0.995 73 T CA -0.635 61.580 62.100 0.191 0.000 1.009 73 T CB 0.877 69.826 68.868 0.136 0.000 0.955 73 T HN 0.333 nan 8.240 nan 0.000 0.452 74 L N 5.867 127.157 121.223 0.112 0.000 2.416 74 L HA 0.291 4.631 4.340 0.000 0.000 0.272 74 L C 0.950 177.847 176.870 0.046 0.000 1.161 74 L CA 0.237 55.120 54.840 0.072 0.000 0.845 74 L CB 0.599 42.676 42.059 0.030 0.000 1.119 74 L HN 0.639 nan 8.230 nan 0.000 0.464 75 V N 4.093 124.034 119.914 0.045 0.000 2.543 75 V HA 0.323 4.443 4.120 0.000 0.000 0.232 75 V C 1.020 177.124 176.094 0.017 0.000 1.087 75 V CA 0.259 62.576 62.300 0.029 0.000 1.113 75 V CB -0.481 31.362 31.823 0.032 0.000 0.779 75 V HN 0.953 nan 8.190 nan 0.000 0.495 76 R N -0.189 120.322 120.500 0.017 0.000 2.987 76 R HA 0.825 5.165 4.340 0.000 0.000 0.248 76 R C -1.652 174.652 176.300 0.007 0.000 1.264 76 R CA -0.741 55.364 56.100 0.009 0.000 1.026 76 R CB 1.862 32.167 30.300 0.008 0.000 1.286 76 R HN 0.098 nan 8.270 nan 0.000 0.483 77 V N 1.871 121.786 119.914 0.003 0.000 2.350 77 V HA 0.167 4.287 4.120 0.000 0.000 0.285 77 V C 0.916 177.010 176.094 -0.000 0.000 1.014 77 V CA -0.762 61.538 62.300 -0.000 0.000 0.831 77 V CB 1.376 33.196 31.823 -0.004 0.000 1.000 77 V HN 0.731 nan 8.190 nan 0.000 0.433 78 V N 2.540 122.454 119.914 -0.000 0.000 2.548 78 V HA 0.044 4.164 4.120 0.000 0.000 0.249 78 V C 0.789 176.882 176.094 -0.003 0.000 1.055 78 V CA 1.254 63.554 62.300 -0.001 0.000 1.065 78 V CB -0.239 31.583 31.823 -0.001 0.000 0.681 78 V HN 0.900 nan 8.190 nan 0.000 0.462 79 E N -0.301 119.896 120.200 -0.005 0.000 2.294 79 E HA 0.380 4.730 4.350 0.000 0.000 0.272 79 E C -0.252 176.344 176.600 -0.007 0.000 0.896 79 E CA -0.545 55.852 56.400 -0.006 0.000 0.802 79 E CB 1.212 30.908 29.700 -0.007 0.000 1.267 79 E HN 0.238 nan 8.360 nan 0.000 0.406 80 K N 2.880 123.276 120.400 -0.006 0.000 3.077 80 K HA 0.547 4.867 4.320 0.000 0.000 0.269 80 K C 0.341 176.937 176.600 -0.007 0.000 0.973 80 K CA 0.327 56.610 56.287 -0.007 0.000 1.162 80 K CB -0.753 31.744 32.500 -0.006 0.000 1.079 80 K HN 0.622 nan 8.250 nan 0.000 0.456 81 A N -1.136 121.679 122.820 -0.008 0.000 6.848 81 A HA -0.174 4.146 4.320 0.000 0.000 0.247 81 A C -0.086 177.494 177.584 -0.007 0.000 2.199 81 A CA 0.098 52.129 52.037 -0.009 0.000 0.681 81 A CB -1.059 17.935 19.000 -0.010 0.000 1.069 81 A HN 0.560 nan 8.150 nan 0.000 0.381 82 V N 1.757 121.667 119.914 -0.007 0.000 2.509 82 V HA 0.618 4.738 4.120 0.000 0.000 0.284 82 V C 0.117 176.208 176.094 -0.005 0.000 1.047 82 V CA -0.565 61.732 62.300 -0.005 0.000 0.952 82 V CB 0.898 32.718 31.823 -0.005 0.000 0.988 82 V HN 0.957 nan 8.190 nan 0.000 0.469 83 L N 0.000 121.221 121.223 -0.004 0.000 0.000 83 L HA 0.000 4.340 4.340 0.000 0.000 0.000 83 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 83 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 83 L HN 0.000 nan 8.230 nan 0.000 0.000