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 3ofa_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KIRTLQGRVV SDKMEKSIVV AIERFVKHPI YGKFIKRTTK LHVHDENNEC DATA SEQUENCE GIGDVVEIRE CRPLSKTKSW TLVRVVEKAV 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 0.000 176.605 176.600 0.009 0.000 0.988 3 K CA 0.000 56.293 56.287 0.009 0.000 0.838 3 K CB 0.000 32.511 32.500 0.019 0.000 1.064 4 I N 1.802 122.376 120.570 0.007 0.000 2.439 4 I HA 0.461 4.631 4.170 -0.000 0.000 0.283 4 I C -0.491 175.640 176.117 0.022 0.000 1.023 4 I CA -0.112 61.192 61.300 0.006 0.000 1.100 4 I CB 1.444 39.435 38.000 -0.015 0.000 1.238 4 I HN 0.683 nan 8.210 nan 0.000 0.445 5 R N 2.145 122.668 120.500 0.039 0.000 1.654 5 R HA -0.089 4.251 4.340 -0.000 0.000 0.396 5 R C -0.455 175.904 176.300 0.098 0.000 1.258 5 R CA 0.571 56.712 56.100 0.068 0.000 1.036 5 R CB -1.245 29.101 30.300 0.077 0.000 3.126 5 R HN 0.811 nan 8.270 nan 0.000 0.490 6 T N 0.706 115.312 114.554 0.087 0.000 2.771 6 T HA 0.620 4.970 4.350 -0.000 0.000 0.291 6 T C -0.043 174.717 174.700 0.100 0.000 0.954 6 T CA -0.952 61.201 62.100 0.089 0.000 1.045 6 T CB 1.290 70.193 68.868 0.060 0.000 0.917 6 T HN 0.237 nan 8.240 nan 0.000 0.484 7 L N 3.475 124.768 121.223 0.117 0.000 2.333 7 L HA 0.470 4.810 4.340 -0.000 0.000 0.280 7 L C 0.415 177.306 176.870 0.035 0.000 1.004 7 L CA -0.325 54.556 54.840 0.069 0.000 0.820 7 L CB 1.923 44.013 42.059 0.052 0.000 1.247 7 L HN 0.712 nan 8.230 nan 0.000 0.416 8 Q N 1.642 121.449 119.800 0.010 0.000 2.681 8 Q HA 0.821 5.161 4.340 -0.000 0.000 0.174 8 Q C -0.112 175.874 176.000 -0.022 0.000 1.063 8 Q CA -0.267 55.538 55.803 0.004 0.000 0.880 8 Q CB 0.869 29.613 28.738 0.011 0.000 3.009 8 Q HN 0.762 nan 8.270 nan 0.000 0.427 9 G N 0.399 109.188 108.800 -0.019 0.000 2.885 9 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.685 9 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.685 9 G C -0.345 174.538 174.900 -0.028 0.000 1.216 9 G CA -0.191 44.889 45.100 -0.034 0.000 0.790 9 G HN 0.584 nan 8.290 nan 0.000 0.631 10 R N 0.482 120.966 120.500 -0.027 0.000 3.066 10 R HA 0.730 5.070 4.340 -0.000 0.000 0.220 10 R C 0.707 176.991 176.300 -0.027 0.000 1.122 10 R CA 0.284 56.371 56.100 -0.021 0.000 1.083 10 R CB -0.189 30.101 30.300 -0.017 0.000 0.947 10 R HN 0.549 nan 8.270 nan 0.000 0.495 11 V N -2.193 117.708 119.914 -0.022 0.000 6.292 11 V HA 0.205 4.325 4.120 -0.000 0.000 0.171 11 V C 1.084 177.164 176.094 -0.023 0.000 1.422 11 V CA 0.256 62.544 62.300 -0.020 0.000 1.121 11 V CB 0.529 32.345 31.823 -0.011 0.000 2.044 11 V HN 0.757 nan 8.190 nan 0.000 0.328 12 V N -2.051 117.854 119.914 -0.014 0.000 4.797 12 V HA 0.244 4.364 4.120 -0.000 0.000 0.159 12 V C -0.551 175.540 176.094 -0.004 0.000 1.398 12 V CA 0.962 63.255 62.300 -0.011 0.000 0.754 12 V CB 0.405 32.224 31.823 -0.007 0.000 0.850 12 V HN 0.944 nan 8.190 nan 0.000 0.621 13 S N -0.235 115.465 115.700 -0.001 0.000 2.579 13 S HA 0.340 4.810 4.470 -0.000 0.000 0.290 13 S C -0.153 174.446 174.600 -0.001 0.000 1.123 13 S CA 0.500 58.700 58.200 -0.000 0.000 0.894 13 S CB 1.503 64.705 63.200 0.003 0.000 1.095 13 S HN 0.728 nan 8.310 nan 0.000 0.450 14 D N 3.099 123.496 120.400 -0.004 0.000 2.077 14 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 14 D C 0.724 177.020 176.300 -0.007 0.000 0.986 14 D CA 1.380 55.376 54.000 -0.006 0.000 0.829 14 D CB -0.009 40.787 40.800 -0.006 0.000 0.983 14 D HN 0.408 nan 8.370 nan 0.000 0.453 15 K N 0.541 120.938 120.400 -0.006 0.000 2.395 15 K HA 0.074 4.394 4.320 -0.000 0.000 0.283 15 K C -0.255 176.340 176.600 -0.008 0.000 1.068 15 K CA 0.416 56.698 56.287 -0.008 0.000 1.039 15 K CB -0.425 32.071 32.500 -0.006 0.000 0.924 15 K HN 0.362 nan 8.250 nan 0.000 0.468 16 M N 2.272 121.864 119.600 -0.013 0.000 5.862 16 M HA 0.054 4.534 4.480 -0.000 0.000 0.693 16 M C -0.541 175.744 176.300 -0.023 0.000 2.462 16 M CA -0.160 55.130 55.300 -0.016 0.000 0.214 16 M CB -1.064 31.528 32.600 -0.012 0.000 1.401 16 M HN 0.693 nan 8.290 nan 0.000 0.735 17 E N 4.111 124.297 120.200 -0.023 0.000 2.024 17 E HA -0.202 4.148 4.350 -0.000 0.000 0.163 17 E C -0.651 175.926 176.600 -0.038 0.000 1.490 17 E CA 1.565 57.950 56.400 -0.026 0.000 0.586 17 E CB -0.567 29.122 29.700 -0.018 0.000 1.041 17 E HN 0.565 nan 8.360 nan 0.000 0.296 18 K N -0.168 120.197 120.400 -0.058 0.000 3.239 18 K HA -0.194 4.126 4.320 -0.000 0.000 0.270 18 K C -0.130 176.431 176.600 -0.066 0.000 1.049 18 K CA 0.813 57.040 56.287 -0.101 0.000 0.769 18 K CB -1.886 30.535 32.500 -0.132 0.000 1.305 18 K HN 0.284 nan 8.250 nan 0.000 0.469 19 S N 0.366 116.041 115.700 -0.042 0.000 3.021 19 S HA 0.244 4.714 4.470 -0.000 0.000 0.252 19 S C -0.022 174.587 174.600 0.015 0.000 0.996 19 S CA -0.633 57.552 58.200 -0.025 0.000 1.084 19 S CB 0.272 63.445 63.200 -0.045 0.000 1.021 19 S HN 0.326 nan 8.310 nan 0.000 0.566 20 I N 2.944 123.521 120.570 0.013 0.000 2.683 20 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 20 I C 0.075 176.235 176.117 0.072 0.000 1.175 20 I CA 0.435 61.752 61.300 0.029 0.000 1.429 20 I CB 1.245 39.248 38.000 0.005 0.000 1.371 20 I HN 0.244 nan 8.210 nan 0.000 0.569 21 V N 7.211 127.163 119.914 0.063 0.000 2.769 21 V HA 0.769 4.889 4.120 -0.000 0.000 0.312 21 V C -0.925 175.153 176.094 -0.027 0.000 1.061 21 V CA -0.490 61.834 62.300 0.040 0.000 0.931 21 V CB 2.124 33.984 31.823 0.062 0.000 1.010 21 V HN 0.367 nan 8.190 nan 0.000 0.433 22 V N 4.426 124.292 119.914 -0.081 0.000 2.604 22 V HA 0.807 4.927 4.120 -0.000 0.000 0.305 22 V C 0.531 176.553 176.094 -0.121 0.000 1.043 22 V CA -0.103 62.143 62.300 -0.090 0.000 0.888 22 V CB 1.705 33.471 31.823 -0.094 0.000 0.995 22 V HN 1.350 nan 8.190 nan 0.000 0.429 23 A N 6.076 128.841 122.820 -0.092 0.000 2.279 23 A HA 0.692 5.012 4.320 -0.000 0.000 0.306 23 A C -0.279 177.246 177.584 -0.098 0.000 1.300 23 A CA -0.191 51.788 52.037 -0.097 0.000 0.925 23 A CB -0.194 18.763 19.000 -0.072 0.000 1.152 23 A HN 0.779 nan 8.150 nan 0.000 0.544 24 I N 3.516 124.013 120.570 -0.121 0.000 2.316 24 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 24 I C 0.104 176.167 176.117 -0.090 0.000 1.107 24 I CA -0.282 60.952 61.300 -0.110 0.000 1.219 24 I CB 0.457 38.365 38.000 -0.152 0.000 1.455 24 I HN 0.630 nan 8.210 nan 0.000 0.498 25 E N 6.581 126.738 120.200 -0.071 0.000 2.392 25 E HA 0.440 4.790 4.350 -0.000 0.000 0.259 25 E C -0.241 176.333 176.600 -0.045 0.000 1.108 25 E CA -0.090 56.264 56.400 -0.077 0.000 0.916 25 E CB 1.337 30.992 29.700 -0.075 0.000 0.989 25 E HN 0.584 nan 8.360 nan 0.000 0.432 26 R N -0.010 120.449 120.500 -0.067 0.000 2.753 26 R HA 0.423 4.763 4.340 -0.000 0.000 0.272 26 R C -1.223 175.063 176.300 -0.023 0.000 1.034 26 R CA -0.762 55.354 56.100 0.026 0.000 0.869 26 R CB 0.403 30.724 30.300 0.037 0.000 1.264 26 R HN 0.193 nan 8.270 nan 0.000 0.481 27 F N 0.927 120.919 119.950 0.069 0.000 2.425 27 F HA 0.684 5.211 4.527 0.000 0.000 0.331 27 F C 0.246 176.140 175.800 0.157 0.000 1.085 27 F CA -0.498 57.581 58.000 0.131 0.000 1.028 27 F CB 2.418 41.530 39.000 0.187 0.000 1.177 27 F HN 0.430 nan 8.300 nan 0.000 0.487 28 V N 1.949 122.043 119.914 0.300 0.000 2.888 28 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 28 V C -1.054 174.957 176.094 -0.139 0.000 1.114 28 V CA -1.072 61.302 62.300 0.123 0.000 0.940 28 V CB 1.808 33.635 31.823 0.007 0.000 1.021 28 V HN 0.743 nan 8.190 nan 0.000 0.426 29 K N 4.281 124.365 120.400 -0.526 0.000 2.368 29 K HA 0.151 4.471 4.320 -0.000 0.000 0.282 29 K C -0.233 176.152 176.600 -0.359 0.000 1.035 29 K CA -0.162 55.515 56.287 -1.017 0.000 0.973 29 K CB 0.338 32.120 32.500 -1.196 0.000 0.957 29 K HN 1.073 nan 8.250 nan 0.000 0.474 30 H N 6.421 125.303 119.070 -0.312 0.000 3.046 30 H HA 0.038 4.594 4.556 0.000 0.000 0.303 30 H C -1.821 173.414 175.328 -0.154 0.000 1.002 30 H CA -1.541 54.419 56.048 -0.145 0.000 1.460 30 H CB 1.054 30.796 29.762 -0.033 0.000 1.493 30 H HN 0.443 nan 8.280 nan 0.000 0.559 31 P HA -0.153 nan 4.420 nan 0.000 0.220 31 P C 0.728 178.040 177.300 0.020 0.000 1.144 31 P CA 1.252 64.371 63.100 0.031 0.000 0.800 31 P CB 0.381 32.066 31.700 -0.025 0.000 0.772 32 I N -4.330 116.278 120.570 0.064 0.000 3.443 32 I HA 0.027 4.197 4.170 -0.000 0.000 0.277 32 I C 1.078 176.846 176.117 -0.581 0.000 1.169 32 I CA 0.657 61.707 61.300 -0.416 0.000 1.419 32 I CB -0.465 37.069 38.000 -0.777 0.000 1.331 32 I HN -0.204 nan 8.210 nan 0.000 0.458 33 Y N 1.088 121.156 120.300 -0.386 0.000 2.708 33 Y HA 0.461 5.011 4.550 -0.000 0.000 0.287 33 Y C 1.710 177.531 175.900 -0.132 0.000 1.145 33 Y CA -0.327 57.602 58.100 -0.286 0.000 1.249 33 Y CB -0.157 38.066 38.460 -0.396 0.000 1.152 33 Y HN 0.186 nan 8.280 nan 0.000 0.532 34 G N 1.485 110.288 108.800 0.005 0.000 2.475 34 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.321 34 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.321 34 G C 0.476 175.370 174.900 -0.010 0.000 0.922 34 G CA 0.744 45.828 45.100 -0.027 0.000 0.843 34 G HN 0.460 nan 8.290 nan 0.000 0.511 35 K N -1.043 119.396 120.400 0.065 0.000 2.090 35 K HA 0.600 4.920 4.320 -0.000 0.000 0.249 35 K C -0.526 176.093 176.600 0.031 0.000 0.995 35 K CA -0.895 55.478 56.287 0.144 0.000 0.914 35 K CB 0.403 33.010 32.500 0.179 0.000 1.057 35 K HN -0.030 nan 8.250 nan 0.000 0.462 36 F N 3.488 123.547 119.950 0.182 0.000 2.332 36 F HA 0.302 4.829 4.527 -0.000 0.000 0.368 36 F C -0.237 175.751 175.800 0.314 0.000 1.110 36 F CA -0.906 57.244 58.000 0.250 0.000 1.087 36 F CB 0.662 39.804 39.000 0.236 0.000 1.235 36 F HN 0.262 nan 8.300 nan 0.000 0.470 37 I N 2.023 122.753 120.570 0.266 0.000 2.793 37 I HA 0.385 4.555 4.170 -0.000 0.000 0.313 37 I C -0.186 175.864 176.117 -0.110 0.000 0.998 37 I CA -1.199 60.162 61.300 0.102 0.000 1.140 37 I CB 0.700 38.717 38.000 0.028 0.000 1.327 37 I HN 0.324 nan 8.210 nan 0.000 0.491 38 K N 1.967 122.189 120.400 -0.296 0.000 2.185 38 K HA 0.566 4.886 4.320 -0.000 0.000 0.271 38 K C -0.315 176.149 176.600 -0.226 0.000 1.013 38 K CA -0.662 55.356 56.287 -0.447 0.000 0.943 38 K CB 0.765 33.003 32.500 -0.437 0.000 0.998 38 K HN 0.311 nan 8.250 nan 0.000 0.468 39 R N 1.610 121.990 120.500 -0.201 0.000 2.721 39 R HA 0.143 4.483 4.340 -0.000 0.000 0.272 39 R C -1.176 175.054 176.300 -0.117 0.000 1.721 39 R CA -0.106 55.917 56.100 -0.128 0.000 1.325 39 R CB 0.557 30.799 30.300 -0.096 0.000 1.271 39 R HN 0.621 nan 8.270 nan 0.000 0.556 40 T N 1.125 115.610 114.554 -0.115 0.000 2.813 40 T HA 0.380 4.730 4.350 -0.000 0.000 0.297 40 T C -0.064 174.573 174.700 -0.104 0.000 1.036 40 T CA 0.077 62.112 62.100 -0.107 0.000 1.044 40 T CB 0.949 69.758 68.868 -0.100 0.000 0.993 40 T HN 0.415 nan 8.240 nan 0.000 0.535 41 T N 2.378 116.862 114.554 -0.117 0.000 2.971 41 T HA 0.437 4.787 4.350 -0.000 0.000 0.304 41 T C -0.638 173.960 174.700 -0.170 0.000 1.038 41 T CA -0.861 61.156 62.100 -0.139 0.000 1.007 41 T CB 1.535 70.314 68.868 -0.148 0.000 1.055 41 T HN 0.373 nan 8.240 nan 0.000 0.451 42 K N 2.405 122.692 120.400 -0.187 0.000 2.221 42 K HA 0.737 5.057 4.320 -0.000 0.000 0.258 42 K C -1.034 175.375 176.600 -0.318 0.000 0.944 42 K CA -0.707 55.446 56.287 -0.223 0.000 0.823 42 K CB 1.579 33.965 32.500 -0.190 0.000 1.113 42 K HN 0.403 nan 8.250 nan 0.000 0.431 43 L N 3.405 124.427 121.223 -0.336 0.000 2.409 43 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 43 L C -0.703 176.012 176.870 -0.258 0.000 0.980 43 L CA -1.053 53.556 54.840 -0.385 0.000 0.826 43 L CB 1.540 43.281 42.059 -0.529 0.000 1.268 43 L HN 0.572 nan 8.230 nan 0.000 0.407 44 H N 3.307 122.349 119.070 -0.045 0.000 2.944 44 H HA 0.267 4.823 4.556 0.000 0.000 0.278 44 H C -0.382 174.992 175.328 0.077 0.000 1.083 44 H CA -0.051 56.007 56.048 0.017 0.000 1.479 44 H CB 1.195 30.982 29.762 0.042 0.000 1.486 44 H HN 0.136 nan 8.280 nan 0.000 0.493 45 V N 3.739 123.766 119.914 0.187 0.000 2.628 45 V HA 0.037 4.157 4.120 -0.000 0.000 0.306 45 V C 0.266 176.470 176.094 0.184 0.000 1.045 45 V CA -0.903 61.520 62.300 0.205 0.000 0.905 45 V CB 1.719 33.626 31.823 0.139 0.000 0.997 45 V HN 0.789 nan 8.190 nan 0.000 0.436 46 H N 3.400 122.548 119.070 0.131 0.000 2.964 46 H HA 0.121 4.677 4.556 0.000 0.000 0.328 46 H C 0.032 175.400 175.328 0.066 0.000 1.030 46 H CA 0.488 56.587 56.048 0.085 0.000 1.445 46 H CB 0.583 30.387 29.762 0.070 0.000 1.449 46 H HN 0.694 nan 8.280 nan 0.000 0.581 47 D N 4.317 124.351 120.400 -0.610 0.000 2.892 47 D HA 0.023 4.663 4.640 -0.000 0.000 0.291 47 D C 0.119 176.193 176.300 -0.376 0.000 1.341 47 D CA -0.383 53.421 54.000 -0.326 0.000 0.844 47 D CB 0.398 41.087 40.800 -0.186 0.000 1.093 47 D HN 0.551 nan 8.370 nan 0.000 0.480 48 E N 2.261 122.184 120.200 -0.463 0.000 2.485 48 E HA -0.158 4.192 4.350 -0.000 0.000 0.266 48 E C 0.619 177.180 176.600 -0.065 0.000 1.137 48 E CA 0.113 56.416 56.400 -0.162 0.000 1.010 48 E CB 0.091 29.863 29.700 0.120 0.000 0.986 48 E HN 0.409 nan 8.360 nan 0.000 0.460 49 N N 3.328 122.019 118.700 -0.016 0.000 2.782 49 N HA -0.362 4.378 4.740 -0.000 0.000 0.274 49 N C -0.769 174.726 175.510 -0.024 0.000 0.962 49 N CA 0.487 53.531 53.050 -0.010 0.000 0.848 49 N CB -1.298 37.193 38.487 0.007 0.000 0.923 49 N HN 0.644 nan 8.380 nan 0.000 0.575 50 N N -1.081 117.593 118.700 -0.043 0.000 2.730 50 N HA -0.279 4.461 4.740 -0.000 0.000 0.266 50 N C 0.055 175.550 175.510 -0.026 0.000 0.949 50 N CA 1.791 54.818 53.050 -0.039 0.000 0.829 50 N CB -0.863 37.608 38.487 -0.027 0.000 0.916 50 N HN 0.869 nan 8.380 nan 0.000 0.558 51 E N 0.096 120.280 120.200 -0.027 0.000 2.392 51 E HA 0.257 4.607 4.350 -0.000 0.000 0.259 51 E C 1.074 177.667 176.600 -0.011 0.000 1.108 51 E CA 0.024 56.416 56.400 -0.013 0.000 0.916 51 E CB 0.900 30.596 29.700 -0.007 0.000 0.989 51 E HN 0.823 nan 8.360 nan 0.000 0.432 52 C N -0.558 118.740 119.300 -0.004 0.000 0.195 52 C HA 0.126 4.586 4.460 -0.000 0.000 0.083 52 C C 0.659 175.646 174.990 -0.005 0.000 0.240 52 C CA -0.103 58.914 59.018 -0.002 0.000 0.618 52 C CB -1.872 25.869 27.740 0.002 0.000 3.218 52 C HN 1.077 nan 8.230 nan 0.000 1.116 53 G N 3.344 112.142 108.800 -0.003 0.000 3.016 53 G HA2 0.718 4.678 3.960 -0.000 0.000 0.270 53 G HA3 0.718 4.678 3.960 -0.000 0.000 0.270 53 G C 0.018 174.916 174.900 -0.004 0.000 1.352 53 G CA -0.746 44.352 45.100 -0.004 0.000 1.060 53 G HN 2.093 nan 8.290 nan 0.000 0.538 54 I N -0.067 120.500 120.570 -0.004 0.000 2.826 54 I HA 0.278 4.448 4.170 -0.000 0.000 0.295 54 I C 1.246 177.361 176.117 -0.004 0.000 1.213 54 I CA 1.837 63.135 61.300 -0.005 0.000 1.436 54 I CB 0.298 38.295 38.000 -0.004 0.000 1.348 54 I HN 1.319 nan 8.210 nan 0.000 0.570 55 G N 4.946 113.743 108.800 -0.006 0.000 2.217 55 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.246 55 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.246 55 G C -0.082 174.816 174.900 -0.003 0.000 0.990 55 G CA 0.195 45.292 45.100 -0.005 0.000 0.627 55 G HN 0.740 nan 8.290 nan 0.000 0.522 56 D N 0.977 121.375 120.400 -0.003 0.000 2.358 56 D HA 0.409 5.049 4.640 -0.000 0.000 0.258 56 D C 0.755 177.055 176.300 -0.000 0.000 1.223 56 D CA 0.044 54.044 54.000 -0.000 0.000 0.886 56 D CB 1.497 42.297 40.800 0.001 0.000 1.120 56 D HN 0.180 nan 8.370 nan 0.000 0.482 57 V N 4.018 123.933 119.914 0.002 0.000 2.352 57 V HA 0.098 4.218 4.120 -0.000 0.000 0.253 57 V C 0.559 176.657 176.094 0.007 0.000 1.083 57 V CA -0.322 61.979 62.300 0.002 0.000 0.993 57 V CB 0.701 32.526 31.823 0.004 0.000 1.111 57 V HN 0.238 nan 8.190 nan 0.000 0.490 58 V N 4.555 124.473 119.914 0.007 0.000 2.769 58 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 58 V C -0.072 176.036 176.094 0.024 0.000 1.058 58 V CA -0.572 61.738 62.300 0.016 0.000 0.952 58 V CB 2.187 34.020 31.823 0.017 0.000 1.019 58 V HN 0.947 nan 8.190 nan 0.000 0.445 59 E N 3.983 124.206 120.200 0.037 0.000 2.242 59 E HA 0.655 5.005 4.350 -0.000 0.000 0.275 59 E C -1.218 175.432 176.600 0.084 0.000 1.002 59 E CA -0.558 55.874 56.400 0.054 0.000 0.841 59 E CB 1.552 31.282 29.700 0.051 0.000 1.109 59 E HN 0.675 nan 8.360 nan 0.000 0.394 60 I N 2.208 122.852 120.570 0.125 0.000 2.994 60 I HA 0.481 4.651 4.170 -0.000 0.000 0.306 60 I C -0.939 175.358 176.117 0.300 0.000 1.195 60 I CA -1.164 60.264 61.300 0.213 0.000 1.001 60 I CB 2.356 40.493 38.000 0.229 0.000 1.244 60 I HN 0.583 nan 8.210 nan 0.000 0.437 61 R N 1.707 122.395 120.500 0.315 0.000 2.651 61 R HA 0.521 4.861 4.340 -0.000 0.000 0.278 61 R C -1.144 175.047 176.300 -0.182 0.000 1.010 61 R CA -0.839 55.342 56.100 0.136 0.000 0.896 61 R CB 1.896 32.211 30.300 0.026 0.000 1.211 61 R HN 0.527 nan 8.270 nan 0.000 0.456 62 E N 1.917 121.610 120.200 -0.844 0.000 2.383 62 E HA 0.316 4.666 4.350 -0.000 0.000 0.264 62 E C -0.566 175.656 176.600 -0.630 0.000 1.050 62 E CA -0.286 55.250 56.400 -1.440 0.000 0.896 62 E CB 0.817 29.617 29.700 -1.500 0.000 0.982 62 E HN 0.791 nan 8.360 nan 0.000 0.424 63 C N 2.369 121.359 119.300 -0.517 0.000 3.314 63 C HA 0.564 5.024 4.460 -0.000 0.000 0.344 63 C C -0.325 174.550 174.990 -0.192 0.000 1.461 63 C CA -1.349 57.512 59.018 -0.261 0.000 1.249 63 C CB 0.557 28.196 27.740 -0.168 0.000 1.632 63 C HN 0.937 nan 8.230 nan 0.000 0.452 64 R N 0.387 120.811 120.500 -0.126 0.000 2.697 64 R HA 0.213 4.553 4.340 -0.000 0.000 0.265 64 R C -2.743 173.515 176.300 -0.069 0.000 1.009 64 R CA -0.046 56.001 56.100 -0.088 0.000 1.099 64 R CB -1.145 29.112 30.300 -0.072 0.000 0.965 64 R HN 0.556 nan 8.270 nan 0.000 0.428 65 P HA 0.036 nan 4.420 nan 0.000 0.263 65 P C -0.202 177.094 177.300 -0.007 0.000 1.195 65 P CA 0.281 63.377 63.100 -0.006 0.000 0.762 65 P CB 0.319 32.020 31.700 0.001 0.000 0.799 66 L N 2.220 123.453 121.223 0.017 0.000 2.959 66 L HA 0.289 4.629 4.340 -0.000 0.000 0.259 66 L C 0.481 177.372 176.870 0.036 0.000 1.185 66 L CA -0.005 54.838 54.840 0.006 0.000 0.998 66 L CB -0.088 41.966 42.059 -0.009 0.000 1.337 66 L HN 0.507 nan 8.230 nan 0.000 0.555 67 S N -2.071 113.653 115.700 0.040 0.000 2.684 67 S HA 0.054 4.524 4.470 -0.000 0.000 0.268 67 S C -1.043 173.580 174.600 0.038 0.000 0.982 67 S CA -1.073 57.147 58.200 0.034 0.000 0.949 67 S CB 0.878 64.099 63.200 0.035 0.000 1.213 67 S HN 0.050 nan 8.310 nan 0.000 0.468 68 K N 1.766 122.181 120.400 0.025 0.000 2.315 68 K HA 0.288 4.608 4.320 -0.000 0.000 0.281 68 K C -0.731 175.902 176.600 0.056 0.000 1.086 68 K CA 1.115 57.421 56.287 0.032 0.000 1.042 68 K CB -1.079 31.432 32.500 0.017 0.000 0.949 68 K HN 0.803 nan 8.250 nan 0.000 0.450 69 T N 3.373 117.980 114.554 0.089 0.000 2.260 69 T HA -0.176 4.174 4.350 -0.000 0.000 0.543 69 T C -0.619 174.201 174.700 0.199 0.000 0.855 69 T CA 1.130 63.321 62.100 0.153 0.000 2.888 69 T CB -0.802 68.178 68.868 0.187 0.000 1.762 69 T HN 0.850 nan 8.240 nan 0.000 0.477 70 K N 1.418 121.942 120.400 0.207 0.000 2.140 70 K HA 0.281 4.601 4.320 -0.000 0.000 0.354 70 K C -0.532 176.202 176.600 0.224 0.000 1.721 70 K CA -0.325 56.109 56.287 0.245 0.000 1.026 70 K CB 0.003 32.609 32.500 0.176 0.000 1.398 70 K HN 0.288 nan 8.250 nan 0.000 0.449 71 S N 2.563 118.459 115.700 0.326 0.000 2.809 71 S HA 0.266 4.736 4.470 -0.000 0.000 0.248 71 S C -1.357 173.257 174.600 0.024 0.000 1.071 71 S CA -0.463 57.827 58.200 0.151 0.000 1.059 71 S CB -0.046 63.191 63.200 0.061 0.000 0.923 71 S HN 0.481 nan 8.310 nan 0.000 0.516 72 W N 1.621 122.957 121.300 0.060 0.000 2.631 72 W HA 0.396 5.056 4.660 -0.000 0.000 0.321 72 W C -0.334 176.235 176.519 0.084 0.000 1.004 72 W CA -0.678 56.701 57.345 0.056 0.000 1.291 72 W CB 0.398 29.885 29.460 0.044 0.000 1.300 72 W HN -0.151 nan 8.180 nan 0.000 0.422 73 T N 4.916 119.598 114.554 0.214 0.000 2.907 73 T HA 0.359 4.709 4.350 -0.000 0.000 0.298 73 T C 0.492 175.312 174.700 0.199 0.000 1.017 73 T CA -0.645 61.579 62.100 0.206 0.000 1.118 73 T CB 0.407 69.347 68.868 0.120 0.000 0.948 73 T HN 0.259 nan 8.240 nan 0.000 0.531 74 L N 2.609 123.933 121.223 0.169 0.000 2.540 74 L HA 0.728 5.068 4.340 -0.000 0.000 0.215 74 L C 0.624 177.555 176.870 0.102 0.000 1.204 74 L CA -0.352 54.566 54.840 0.131 0.000 0.841 74 L CB -1.086 41.028 42.059 0.091 0.000 1.420 74 L HN 0.509 nan 8.230 nan 0.000 0.519 75 V N -3.420 116.542 119.914 0.080 0.000 5.865 75 V HA 0.440 4.560 4.120 -0.000 0.000 0.079 75 V C 0.995 177.118 176.094 0.047 0.000 0.839 75 V CA -0.395 61.942 62.300 0.061 0.000 1.257 75 V CB -0.584 31.274 31.823 0.059 0.000 2.236 75 V HN 0.822 nan 8.190 nan 0.000 0.481 76 R N -0.079 120.447 120.500 0.043 0.000 2.896 76 R HA 0.547 4.887 4.340 -0.000 0.000 0.283 76 R C -1.319 174.999 176.300 0.031 0.000 1.201 76 R CA 0.300 56.420 56.100 0.033 0.000 1.178 76 R CB 0.770 31.088 30.300 0.030 0.000 1.152 76 R HN 0.394 nan 8.270 nan 0.000 0.590 77 V N 1.028 120.956 119.914 0.024 0.000 2.891 77 V HA 0.289 4.409 4.120 -0.000 0.000 0.304 77 V C -1.274 174.830 176.094 0.016 0.000 1.171 77 V CA -0.770 61.542 62.300 0.020 0.000 0.943 77 V CB 2.406 34.239 31.823 0.017 0.000 1.037 77 V HN 0.513 nan 8.190 nan 0.000 0.427 78 V N 2.501 122.423 119.914 0.014 0.000 2.482 78 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 78 V C -0.345 175.754 176.094 0.009 0.000 1.026 78 V CA -0.577 61.730 62.300 0.011 0.000 0.856 78 V CB 0.956 32.786 31.823 0.012 0.000 1.001 78 V HN 1.043 nan 8.190 nan 0.000 0.424 79 E N 2.762 122.966 120.200 0.007 0.000 9.117 79 E HA -0.191 4.159 4.350 -0.000 0.000 0.474 79 E C -0.556 176.047 176.600 0.005 0.000 1.367 79 E CA 0.368 56.772 56.400 0.006 0.000 2.381 79 E CB -0.301 29.402 29.700 0.005 0.000 1.023 79 E HN 0.790 nan 8.360 nan 0.000 0.272 80 K N -0.704 119.698 120.400 0.004 0.000 2.868 80 K HA 0.322 4.642 4.320 -0.000 0.000 0.197 80 K C -0.240 176.361 176.600 0.002 0.000 1.543 80 K CA 0.479 56.767 56.287 0.002 0.000 1.212 80 K CB 0.424 32.926 32.500 0.002 0.000 1.840 80 K HN 0.520 nan 8.250 nan 0.000 0.571 81 A N 2.176 124.997 122.820 0.002 0.000 2.524 81 A HA 0.415 4.735 4.320 -0.000 0.000 0.250 81 A C -0.080 177.504 177.584 0.001 0.000 1.078 81 A CA 0.113 52.151 52.037 0.001 0.000 0.761 81 A CB 0.098 19.099 19.000 0.002 0.000 1.012 81 A HN 0.069 nan 8.150 nan 0.000 0.500 82 V N 0.000 119.914 119.914 0.001 0.000 2.409 82 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 82 V CA 0.000 62.300 62.300 0.000 0.000 1.235 82 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556