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 1qb5_1_F DATA FIRST_RESID 1 DATA SEQUENCE GASQFFKDNc NRTTASLVEG VELTKYISDI NNNTDGMYVV SSTGGVWRIS DATA SEQUENCE RAKDYPDNVM TAEMRKIAMA AVLSGMRVNM cASPASSPNV IWAIELEAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.882 174.900 -0.029 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 A N 0.296 123.113 122.820 -0.006 0.000 2.477 2 A HA 0.595 4.915 4.320 -0.000 0.000 0.246 2 A C 1.170 178.792 177.584 0.063 0.000 1.078 2 A CA 0.692 52.736 52.037 0.011 0.000 0.770 2 A CB -0.226 18.852 19.000 0.130 0.000 1.011 2 A HN 2.181 nan 8.150 nan 0.000 0.494 3 S N 1.798 117.543 115.700 0.075 0.000 2.573 3 S HA 0.073 4.543 4.470 -0.000 0.000 0.277 3 S C 0.920 175.632 174.600 0.186 0.000 1.346 3 S CA 0.171 58.449 58.200 0.129 0.000 1.034 3 S CB 0.806 64.100 63.200 0.157 0.000 0.879 3 S HN 0.769 nan 8.310 nan 0.000 0.528 4 Q N 0.751 120.643 119.800 0.155 0.000 2.170 4 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 4 Q C 1.454 177.563 176.000 0.181 0.000 0.976 4 Q CA 1.658 57.545 55.803 0.140 0.000 0.858 4 Q CB -0.712 28.091 28.738 0.108 0.000 0.907 4 Q HN 0.862 nan 8.270 nan 0.000 0.433 5 F N -0.463 119.535 119.950 0.081 0.000 2.126 5 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 5 F C 1.769 177.628 175.800 0.099 0.000 1.096 5 F CA 1.495 59.541 58.000 0.078 0.000 1.255 5 F CB -0.551 38.497 39.000 0.080 0.000 0.997 5 F HN 0.227 nan 8.300 nan 0.000 0.479 6 F N 0.895 120.819 119.950 -0.042 0.000 2.098 6 F HA -0.059 4.468 4.527 -0.000 0.000 0.294 6 F C 2.351 178.083 175.800 -0.114 0.000 1.107 6 F CA 1.748 59.679 58.000 -0.114 0.000 1.234 6 F CB -0.577 38.428 39.000 0.008 0.000 1.002 6 F HN -0.202 nan 8.300 nan 0.000 0.472 7 K N 0.151 120.621 120.400 0.117 0.000 2.020 7 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 7 K C 1.760 178.310 176.600 -0.084 0.000 1.050 7 K CA 2.009 58.311 56.287 0.026 0.000 0.929 7 K CB -0.432 32.111 32.500 0.073 0.000 0.714 7 K HN 0.214 nan 8.250 nan 0.000 0.443 8 D N 0.236 120.585 120.400 -0.085 0.000 2.144 8 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 8 D C 1.348 177.528 176.300 -0.201 0.000 0.984 8 D CA 1.181 55.114 54.000 -0.112 0.000 0.834 8 D CB -0.330 40.426 40.800 -0.073 0.000 0.955 8 D HN 0.291 nan 8.370 nan 0.000 0.465 9 N N -0.862 117.631 118.700 -0.345 0.000 2.409 9 N HA -0.054 4.686 4.740 -0.000 0.000 0.179 9 N C 1.653 176.965 175.510 -0.329 0.000 1.032 9 N CA 0.180 52.992 53.050 -0.396 0.000 0.898 9 N CB 0.249 38.372 38.487 -0.606 0.000 0.971 9 N HN 0.128 nan 8.380 nan 0.000 0.441 10 c N 0.555 118.954 118.600 -0.334 0.000 2.538 10 c HA 0.141 4.711 4.570 -0.000 0.000 0.281 10 c C 2.176 176.193 174.090 -0.121 0.000 1.320 10 c CA 0.384 56.565 56.329 -0.247 0.000 1.714 10 c CB -1.165 41.177 42.510 -0.281 0.000 2.095 10 c HN 0.452 nan 8.230 nan 0.000 0.497 11 N N 0.661 119.300 118.700 -0.101 0.000 2.192 11 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 11 N C 1.569 177.047 175.510 -0.053 0.000 1.013 11 N CA 1.413 54.431 53.050 -0.053 0.000 0.863 11 N CB -0.229 38.233 38.487 -0.041 0.000 0.990 11 N HN 0.690 nan 8.380 nan 0.000 0.430 12 R N 0.880 121.332 120.500 -0.080 0.000 2.323 12 R HA 0.028 4.368 4.340 -0.000 0.000 0.198 12 R C 0.548 176.803 176.300 -0.075 0.000 0.988 12 R CA 0.481 56.537 56.100 -0.073 0.000 1.041 12 R CB -0.225 30.023 30.300 -0.086 0.000 0.926 12 R HN 0.005 nan 8.270 nan 0.000 0.476 13 T N -3.671 110.841 114.554 -0.070 0.000 2.912 13 T HA 0.138 4.488 4.350 -0.000 0.000 0.288 13 T C 0.338 175.039 174.700 0.002 0.000 1.030 13 T CA -0.774 61.290 62.100 -0.060 0.000 1.020 13 T CB 1.933 70.752 68.868 -0.081 0.000 1.056 13 T HN -0.024 nan 8.240 nan 0.000 0.480 14 T N 1.470 116.035 114.554 0.019 0.000 3.565 14 T HA 0.487 4.837 4.350 -0.000 0.000 0.248 14 T C 0.415 175.223 174.700 0.179 0.000 1.033 14 T CA 0.053 62.196 62.100 0.072 0.000 0.952 14 T CB -1.697 67.203 68.868 0.053 0.000 1.072 14 T HN 0.893 nan 8.240 nan 0.000 0.609 15 A N 0.793 123.741 122.820 0.213 0.000 2.299 15 A HA 0.780 5.100 4.320 -0.000 0.000 0.332 15 A C 0.299 177.963 177.584 0.133 0.000 1.131 15 A CA -0.734 51.469 52.037 0.278 0.000 0.844 15 A CB 1.255 20.522 19.000 0.445 0.000 1.251 15 A HN 0.538 nan 8.150 nan 0.000 0.486 16 S N 0.197 115.960 115.700 0.106 0.000 2.525 16 S HA 0.569 5.039 4.470 -0.000 0.000 0.290 16 S C -0.645 174.002 174.600 0.078 0.000 1.152 16 S CA -0.498 57.751 58.200 0.083 0.000 1.072 16 S CB 0.938 64.190 63.200 0.087 0.000 1.027 16 S HN 1.250 nan 8.310 nan 0.000 0.500 17 L N 4.679 125.944 121.223 0.069 0.000 2.265 17 L HA 0.635 4.975 4.340 -0.000 0.000 0.288 17 L C -1.113 175.811 176.870 0.090 0.000 1.058 17 L CA -0.213 54.678 54.840 0.084 0.000 0.809 17 L CB 1.067 43.172 42.059 0.077 0.000 1.179 17 L HN 0.621 nan 8.230 nan 0.000 0.429 18 V N 4.974 124.938 119.914 0.083 0.000 2.384 18 V HA 0.502 4.622 4.120 -0.000 0.000 0.287 18 V C -0.096 176.008 176.094 0.016 0.000 1.020 18 V CA -0.690 61.640 62.300 0.050 0.000 0.850 18 V CB 1.229 33.064 31.823 0.019 0.000 0.987 18 V HN 0.753 nan 8.190 nan 0.000 0.436 19 E N 2.524 122.735 120.200 0.019 0.000 2.195 19 E HA 0.583 4.933 4.350 -0.000 0.000 0.271 19 E C 0.736 177.322 176.600 -0.023 0.000 0.923 19 E CA -0.240 56.156 56.400 -0.007 0.000 0.790 19 E CB 1.868 31.577 29.700 0.016 0.000 1.155 19 E HN 1.037 nan 8.360 nan 0.000 0.402 20 G N 1.533 110.303 108.800 -0.051 0.000 2.295 20 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.287 20 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.287 20 G C 0.117 174.993 174.900 -0.039 0.000 1.055 20 G CA 0.112 45.185 45.100 -0.046 0.000 0.922 20 G HN 0.308 nan 8.290 nan 0.000 0.503 21 V N -0.223 119.652 119.914 -0.066 0.000 2.614 21 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 21 V C 0.655 176.720 176.094 -0.048 0.000 1.049 21 V CA -0.005 62.261 62.300 -0.056 0.000 1.038 21 V CB 1.700 33.441 31.823 -0.138 0.000 0.980 21 V HN 0.525 nan 8.190 nan 0.000 0.481 22 E N 4.182 124.377 120.200 -0.008 0.000 2.134 22 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 22 E C -1.095 175.517 176.600 0.021 0.000 0.959 22 E CA -0.377 56.021 56.400 -0.003 0.000 0.783 22 E CB 1.025 30.729 29.700 0.007 0.000 1.095 22 E HN 0.591 nan 8.360 nan 0.000 0.399 23 L N 4.184 125.413 121.223 0.011 0.000 2.289 23 L HA 0.385 4.725 4.340 -0.000 0.000 0.285 23 L C 0.968 177.869 176.870 0.052 0.000 1.049 23 L CA -0.271 54.597 54.840 0.047 0.000 0.804 23 L CB 1.461 43.539 42.059 0.033 0.000 1.195 23 L HN 0.786 nan 8.230 nan 0.000 0.428 24 T N -2.305 112.295 114.554 0.077 0.000 2.959 24 T HA 0.249 4.599 4.350 -0.000 0.000 0.254 24 T C 0.416 175.165 174.700 0.082 0.000 1.003 24 T CA -0.270 61.868 62.100 0.065 0.000 0.950 24 T CB 0.423 69.325 68.868 0.055 0.000 1.090 24 T HN 0.328 nan 8.240 nan 0.000 0.503 25 K N 0.831 121.300 120.400 0.114 0.000 2.422 25 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 25 K C -2.199 174.533 176.600 0.221 0.000 0.933 25 K CA -0.711 55.657 56.287 0.136 0.000 0.798 25 K CB 2.559 35.120 32.500 0.101 0.000 1.238 25 K HN 0.183 nan 8.250 nan 0.000 0.428 26 Y N 2.168 122.505 120.300 0.062 0.000 2.338 26 Y HA 0.501 5.050 4.550 -0.000 0.000 0.333 26 Y C -1.105 174.842 175.900 0.078 0.000 0.968 26 Y CA -1.098 57.044 58.100 0.070 0.000 1.123 26 Y CB 1.025 39.513 38.460 0.047 0.000 1.165 26 Y HN 0.538 nan 8.280 nan 0.000 0.452 27 I N 4.673 125.096 120.570 -0.244 0.000 2.436 27 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 27 I C -0.551 175.426 176.117 -0.234 0.000 1.010 27 I CA -0.759 60.458 61.300 -0.138 0.000 1.098 27 I CB 2.032 40.058 38.000 0.043 0.000 1.266 27 I HN 0.512 nan 8.210 nan 0.000 0.434 28 S N 4.544 120.147 115.700 -0.162 0.000 2.449 28 S HA 0.474 4.944 4.470 -0.000 0.000 0.310 28 S C -1.262 173.333 174.600 -0.008 0.000 1.096 28 S CA -0.443 57.695 58.200 -0.103 0.000 1.095 28 S CB 0.881 64.019 63.200 -0.102 0.000 1.007 28 S HN 0.621 nan 8.310 nan 0.000 0.474 29 D N 3.452 123.876 120.400 0.040 0.000 2.936 29 D HA 0.323 4.963 4.640 -0.000 0.000 0.238 29 D C 0.263 176.594 176.300 0.052 0.000 1.248 29 D CA -0.542 53.493 54.000 0.058 0.000 0.903 29 D CB 1.266 42.129 40.800 0.106 0.000 1.544 29 D HN 0.583 nan 8.370 nan 0.000 0.543 30 I N -0.011 120.577 120.570 0.030 0.000 4.009 30 I HA 0.398 4.568 4.170 -0.000 0.000 0.331 30 I C 0.032 176.163 176.117 0.023 0.000 1.462 30 I CA -0.656 60.659 61.300 0.025 0.000 1.117 30 I CB 0.046 38.056 38.000 0.016 0.000 1.091 30 I HN -0.039 nan 8.210 nan 0.000 0.410 31 N N 2.735 121.448 118.700 0.022 0.000 2.441 31 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 31 N C 0.444 175.966 175.510 0.021 0.000 1.242 31 N CA 0.446 53.505 53.050 0.015 0.000 0.898 31 N CB 0.489 38.979 38.487 0.005 0.000 1.100 31 N HN 0.436 nan 8.380 nan 0.000 0.443 32 N N 1.539 120.248 118.700 0.015 0.000 2.104 32 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 32 N C 0.684 176.208 175.510 0.023 0.000 1.024 32 N CA 1.459 54.520 53.050 0.017 0.000 0.853 32 N CB -0.055 38.439 38.487 0.012 0.000 1.008 32 N HN 0.585 nan 8.380 nan 0.000 0.424 33 N N -0.365 118.346 118.700 0.019 0.000 2.376 33 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 33 N C 1.056 176.589 175.510 0.039 0.000 1.024 33 N CA 1.214 54.276 53.050 0.021 0.000 0.893 33 N CB -0.382 38.108 38.487 0.005 0.000 0.980 33 N HN 0.240 nan 8.380 nan 0.000 0.439 34 T N -3.079 111.503 114.554 0.045 0.000 3.054 34 T HA 0.076 4.426 4.350 -0.000 0.000 0.255 34 T C 0.090 174.908 174.700 0.196 0.000 1.035 34 T CA -0.493 61.660 62.100 0.089 0.000 0.941 34 T CB -0.351 68.510 68.868 -0.011 0.000 1.026 34 T HN -0.007 nan 8.240 nan 0.000 0.533 35 D N 2.034 122.504 120.400 0.116 0.000 3.167 35 D HA 0.333 4.973 4.640 -0.000 0.000 0.232 35 D C 0.650 176.998 176.300 0.081 0.000 1.231 35 D CA 1.902 55.955 54.000 0.087 0.000 0.845 35 D CB -0.753 40.076 40.800 0.048 0.000 1.157 35 D HN 0.672 nan 8.370 nan 0.000 0.576 36 G N 2.148 110.985 108.800 0.062 0.000 2.341 36 G HA2 0.322 4.282 3.960 -0.000 0.000 0.293 36 G HA3 0.322 4.282 3.960 -0.000 0.000 0.293 36 G C -1.511 173.252 174.900 -0.228 0.000 1.298 36 G CA -0.962 44.060 45.100 -0.130 0.000 0.868 36 G HN 0.387 nan 8.290 nan 0.000 0.540 37 M N 0.241 119.560 119.600 -0.469 0.000 2.294 37 M HA 0.802 5.282 4.480 -0.000 0.000 0.335 37 M C -1.480 174.451 176.300 -0.614 0.000 1.079 37 M CA -0.523 54.543 55.300 -0.391 0.000 0.982 37 M CB 1.424 33.882 32.600 -0.235 0.000 1.651 37 M HN 0.499 nan 8.290 nan 0.000 0.437 38 Y N 2.344 122.587 120.300 -0.095 0.000 2.576 38 Y HA 0.794 5.344 4.550 0.000 0.000 0.346 38 Y C -0.457 175.472 175.900 0.048 0.000 1.018 38 Y CA -1.280 56.821 58.100 0.001 0.000 1.050 38 Y CB 1.564 40.020 38.460 -0.007 0.000 1.280 38 Y HN 0.521 nan 8.280 nan 0.000 0.474 39 V N -0.791 119.314 119.914 0.318 0.000 2.914 39 V HA 0.929 5.049 4.120 -0.000 0.000 0.314 39 V C -1.284 175.007 176.094 0.328 0.000 1.084 39 V CA -1.016 61.469 62.300 0.309 0.000 0.963 39 V CB 1.641 33.636 31.823 0.287 0.000 1.025 39 V HN 0.508 nan 8.190 nan 0.000 0.432 40 V N 2.783 122.852 119.914 0.258 0.000 2.588 40 V HA 0.678 4.798 4.120 -0.000 0.000 0.304 40 V C 0.430 176.662 176.094 0.230 0.000 1.042 40 V CA 0.116 62.551 62.300 0.225 0.000 0.877 40 V CB 1.905 33.799 31.823 0.119 0.000 0.996 40 V HN 1.304 nan 8.190 nan 0.000 0.425 41 S N 2.481 118.360 115.700 0.297 0.000 2.669 41 S HA 0.244 4.714 4.470 -0.000 0.000 0.270 41 S C 1.495 176.177 174.600 0.137 0.000 1.225 41 S CA 0.125 58.466 58.200 0.235 0.000 0.991 41 S CB 1.414 64.823 63.200 0.348 0.000 0.987 41 S HN 1.085 nan 8.310 nan 0.000 0.552 42 S N 0.518 116.277 115.700 0.098 0.000 2.402 42 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 42 S C 1.659 176.295 174.600 0.060 0.000 1.030 42 S CA 1.606 59.845 58.200 0.065 0.000 1.003 42 S CB -1.810 61.419 63.200 0.048 0.000 0.813 42 S HN 1.080 nan 8.310 nan 0.000 0.477 43 T N -2.551 112.049 114.554 0.077 0.000 3.129 43 T HA 0.507 4.857 4.350 -0.000 0.000 0.251 43 T C 1.526 176.250 174.700 0.040 0.000 1.117 43 T CA 0.504 62.639 62.100 0.058 0.000 1.034 43 T CB -0.202 68.709 68.868 0.072 0.000 0.968 43 T HN 1.194 nan 8.240 nan 0.000 0.526 44 G N 0.580 109.407 108.800 0.045 0.000 2.175 44 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.244 44 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.244 44 G C 0.429 175.303 174.900 -0.042 0.000 0.982 44 G CA -0.306 44.797 45.100 0.006 0.000 0.641 44 G HN 1.013 nan 8.290 nan 0.000 0.527 45 G N -0.894 107.888 108.800 -0.030 0.000 2.491 45 G HA2 0.565 4.525 3.960 -0.000 0.000 0.242 45 G HA3 0.565 4.525 3.960 -0.000 0.000 0.242 45 G C -0.078 174.645 174.900 -0.295 0.000 1.266 45 G CA 0.535 45.460 45.100 -0.292 0.000 0.844 45 G HN 1.312 nan 8.290 nan 0.000 0.571 46 V N 3.480 123.054 119.914 -0.567 0.000 2.540 46 V HA 0.789 4.909 4.120 -0.000 0.000 0.302 46 V C -1.256 174.590 176.094 -0.413 0.000 1.035 46 V CA -1.124 61.018 62.300 -0.264 0.000 0.873 46 V CB 1.481 33.203 31.823 -0.169 0.000 0.992 46 V HN 0.763 nan 8.190 nan 0.000 0.428 47 W N 5.514 126.862 121.300 0.080 0.000 2.936 47 W HA 0.536 5.195 4.660 -0.000 0.000 0.338 47 W C -0.259 176.319 176.519 0.098 0.000 1.121 47 W CA -0.863 56.513 57.345 0.051 0.000 1.209 47 W CB 2.326 31.783 29.460 -0.005 0.000 1.420 47 W HN 0.515 nan 8.180 nan 0.000 0.516 48 R N 2.567 123.205 120.500 0.230 0.000 2.297 48 R HA 0.478 4.818 4.340 -0.000 0.000 0.308 48 R C -0.457 175.819 176.300 -0.040 0.000 1.029 48 R CA -0.343 55.727 56.100 -0.051 0.000 0.929 48 R CB 0.636 30.880 30.300 -0.094 0.000 1.046 48 R HN 0.508 nan 8.270 nan 0.000 0.461 49 I N 3.266 123.766 120.570 -0.117 0.000 2.371 49 I HA 0.068 4.238 4.170 -0.000 0.000 0.290 49 I C 0.528 176.613 176.117 -0.053 0.000 1.028 49 I CA -0.208 61.065 61.300 -0.045 0.000 1.345 49 I CB 1.633 39.628 38.000 -0.008 0.000 1.407 49 I HN 0.644 nan 8.210 nan 0.000 0.501 50 S N 6.104 121.808 115.700 0.007 0.000 2.566 50 S HA 0.195 4.665 4.470 -0.000 0.000 0.280 50 S C 0.110 174.724 174.600 0.023 0.000 1.343 50 S CA -0.138 58.089 58.200 0.045 0.000 1.036 50 S CB 0.393 63.670 63.200 0.128 0.000 0.866 50 S HN 0.495 nan 8.310 nan 0.000 0.526 51 R N 0.454 120.968 120.500 0.024 0.000 2.750 51 R HA 0.780 5.120 4.340 -0.000 0.000 0.281 51 R C -1.079 175.237 176.300 0.026 0.000 0.972 51 R CA -0.592 55.517 56.100 0.016 0.000 0.912 51 R CB 2.001 32.300 30.300 -0.001 0.000 1.187 51 R HN 0.687 nan 8.270 nan 0.000 0.464 52 A N 1.447 124.281 122.820 0.023 0.000 2.555 52 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 52 A C -0.576 177.022 177.584 0.025 0.000 1.060 52 A CA -0.656 51.394 52.037 0.022 0.000 0.710 52 A CB 1.730 20.739 19.000 0.016 0.000 1.282 52 A HN 0.659 nan 8.150 nan 0.000 0.399 53 K N 0.951 121.367 120.400 0.027 0.000 2.284 53 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 53 K C 0.042 176.670 176.600 0.047 0.000 1.048 53 K CA 1.518 57.825 56.287 0.034 0.000 0.987 53 K CB 0.146 32.664 32.500 0.030 0.000 0.800 53 K HN 0.852 nan 8.250 nan 0.000 0.486 54 D N -0.789 119.639 120.400 0.046 0.000 2.253 54 D HA 0.030 4.670 4.640 -0.000 0.000 0.249 54 D C -0.442 175.911 176.300 0.088 0.000 1.049 54 D CA -0.624 53.419 54.000 0.071 0.000 0.929 54 D CB 0.148 40.982 40.800 0.057 0.000 1.176 54 D HN 0.052 nan 8.370 nan 0.000 0.437 55 Y N 1.595 121.901 120.300 0.010 0.000 2.497 55 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 55 Y C -1.250 174.655 175.900 0.008 0.000 1.199 55 Y CA -1.118 56.987 58.100 0.010 0.000 1.425 55 Y CB 0.946 39.411 38.460 0.008 0.000 1.291 55 Y HN 0.306 nan 8.280 nan 0.000 0.562 56 P HA 0.093 nan 4.420 nan 0.000 0.267 56 P C 0.044 177.122 177.300 -0.371 0.000 1.289 56 P CA 0.421 62.906 63.100 -1.025 0.000 0.866 56 P CB 0.582 31.628 31.700 -1.090 0.000 1.309 57 D N 1.086 121.373 120.400 -0.189 0.000 2.312 57 D HA -0.100 4.540 4.640 -0.000 0.000 0.211 57 D C 1.612 177.889 176.300 -0.038 0.000 0.964 57 D CA 0.682 54.628 54.000 -0.090 0.000 0.877 57 D CB -0.345 40.424 40.800 -0.050 0.000 0.924 57 D HN 0.302 nan 8.370 nan 0.000 0.515 58 N N 0.573 119.261 118.700 -0.020 0.000 2.223 58 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 58 N C 1.706 177.231 175.510 0.024 0.000 1.016 58 N CA 0.707 53.770 53.050 0.021 0.000 0.863 58 N CB -0.787 37.732 38.487 0.053 0.000 0.983 58 N HN 0.091 nan 8.380 nan 0.000 0.429 59 V N 0.784 120.704 119.914 0.009 0.000 2.270 59 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 59 V C 2.427 178.527 176.094 0.010 0.000 1.043 59 V CA 1.717 64.029 62.300 0.019 0.000 1.014 59 V CB -0.560 31.271 31.823 0.014 0.000 0.645 59 V HN 0.142 nan 8.190 nan 0.000 0.447 60 M N 0.932 120.526 119.600 -0.011 0.000 2.117 60 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 60 M C 2.310 178.626 176.300 0.026 0.000 1.065 60 M CA 2.451 57.757 55.300 0.009 0.000 1.114 60 M CB -1.112 31.490 32.600 0.003 0.000 1.361 60 M HN 0.646 nan 8.290 nan 0.000 0.408 61 T N -2.526 112.043 114.554 0.025 0.000 2.904 61 T HA 0.067 4.417 4.350 -0.000 0.000 0.267 61 T C 1.962 176.684 174.700 0.038 0.000 1.059 61 T CA 1.025 63.146 62.100 0.036 0.000 1.137 61 T CB -0.778 68.110 68.868 0.034 0.000 0.879 61 T HN 0.310 nan 8.240 nan 0.000 0.467 62 A N 2.201 125.042 122.820 0.035 0.000 1.908 62 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 62 A C 2.458 180.064 177.584 0.036 0.000 1.181 62 A CA 1.478 53.539 52.037 0.039 0.000 0.627 62 A CB -0.546 18.477 19.000 0.038 0.000 0.818 62 A HN 0.454 nan 8.150 nan 0.000 0.445 63 E N -0.422 119.796 120.200 0.030 0.000 2.150 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 63 E C 2.042 178.654 176.600 0.020 0.000 0.985 63 E CA 1.063 57.476 56.400 0.022 0.000 0.814 63 E CB -0.436 29.278 29.700 0.023 0.000 0.752 63 E HN 0.721 nan 8.360 nan 0.000 0.466 64 M N 0.152 119.771 119.600 0.032 0.000 2.108 64 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 64 M C 2.324 178.647 176.300 0.038 0.000 1.066 64 M CA 1.490 56.810 55.300 0.033 0.000 1.107 64 M CB -0.210 32.418 32.600 0.046 0.000 1.356 64 M HN -0.011 nan 8.290 nan 0.000 0.406 65 R N 0.100 120.637 120.500 0.063 0.000 2.096 65 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 65 R C 2.119 178.422 176.300 0.005 0.000 1.127 65 R CA 1.267 57.434 56.100 0.112 0.000 0.968 65 R CB -0.242 30.147 30.300 0.147 0.000 0.861 65 R HN 0.417 nan 8.270 nan 0.000 0.440 66 K N 0.398 120.791 120.400 -0.012 0.000 2.057 66 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 66 K C 2.082 178.626 176.600 -0.094 0.000 1.050 66 K CA 1.148 57.401 56.287 -0.055 0.000 0.935 66 K CB -0.103 32.383 32.500 -0.024 0.000 0.715 66 K HN 0.128 nan 8.250 nan 0.000 0.439 67 I N 1.086 121.616 120.570 -0.066 0.000 2.226 67 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 67 I C 2.503 178.550 176.117 -0.115 0.000 1.100 67 I CA 1.100 62.353 61.300 -0.077 0.000 1.374 67 I CB -0.313 37.657 38.000 -0.051 0.000 1.057 67 I HN 0.151 nan 8.210 nan 0.000 0.413 68 A N 0.222 122.971 122.820 -0.119 0.000 1.902 68 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 68 A C 2.391 179.771 177.584 -0.341 0.000 1.181 68 A CA 1.798 53.747 52.037 -0.147 0.000 0.623 68 A CB -0.634 18.367 19.000 0.002 0.000 0.818 68 A HN 0.424 nan 8.150 nan 0.000 0.443 69 M N -0.568 118.676 119.600 -0.594 0.000 2.175 69 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 69 M C 2.220 178.341 176.300 -0.299 0.000 1.063 69 M CA 1.416 56.310 55.300 -0.677 0.000 1.119 69 M CB -0.179 32.004 32.600 -0.694 0.000 1.377 69 M HN 0.442 nan 8.290 nan 0.000 0.415 70 A N 0.031 122.728 122.820 -0.206 0.000 1.969 70 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 70 A C 2.230 179.751 177.584 -0.105 0.000 1.169 70 A CA 1.659 53.620 52.037 -0.126 0.000 0.635 70 A CB -0.934 18.008 19.000 -0.096 0.000 0.810 70 A HN 0.612 nan 8.150 nan 0.000 0.445 71 A N -0.541 122.212 122.820 -0.112 0.000 1.898 71 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 71 A C 2.195 179.739 177.584 -0.066 0.000 1.181 71 A CA 1.693 53.680 52.037 -0.084 0.000 0.620 71 A CB -0.859 18.090 19.000 -0.084 0.000 0.819 71 A HN 0.366 nan 8.150 nan 0.000 0.442 72 V N 0.140 120.007 119.914 -0.078 0.000 2.427 72 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 72 V C 2.512 178.585 176.094 -0.034 0.000 1.051 72 V CA 1.822 64.099 62.300 -0.039 0.000 1.048 72 V CB -0.672 31.137 31.823 -0.024 0.000 0.666 72 V HN 0.548 nan 8.190 nan 0.000 0.456 73 L N 0.473 121.663 121.223 -0.056 0.000 2.109 73 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 73 L C 2.423 179.274 176.870 -0.031 0.000 1.086 73 L CA 1.778 56.595 54.840 -0.039 0.000 0.760 73 L CB -0.449 41.580 42.059 -0.050 0.000 0.910 73 L HN 0.553 nan 8.230 nan 0.000 0.437 74 S N -1.550 114.127 115.700 -0.038 0.000 2.511 74 S HA 0.185 4.655 4.470 -0.000 0.000 0.214 74 S C 1.548 176.132 174.600 -0.027 0.000 0.997 74 S CA 0.398 58.579 58.200 -0.032 0.000 0.908 74 S CB 0.843 64.020 63.200 -0.038 0.000 0.803 74 S HN 0.474 nan 8.310 nan 0.000 0.504 75 G N 1.515 110.298 108.800 -0.027 0.000 2.184 75 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.264 75 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.264 75 G C 0.078 174.961 174.900 -0.029 0.000 0.975 75 G CA 0.493 45.580 45.100 -0.022 0.000 0.642 75 G HN 0.539 nan 8.290 nan 0.000 0.536 76 M N 1.071 120.648 119.600 -0.039 0.000 2.245 76 M HA 0.278 4.758 4.480 -0.000 0.000 0.344 76 M C 1.176 177.443 176.300 -0.055 0.000 1.170 76 M CA 0.174 55.446 55.300 -0.047 0.000 1.135 76 M CB 0.373 32.941 32.600 -0.053 0.000 1.574 76 M HN 0.102 nan 8.290 nan 0.000 0.452 77 R N 1.576 122.040 120.500 -0.059 0.000 2.560 77 R HA 0.587 4.927 4.340 -0.000 0.000 0.270 77 R C -0.548 175.690 176.300 -0.103 0.000 1.074 77 R CA -0.514 55.543 56.100 -0.071 0.000 1.140 77 R CB 0.698 30.962 30.300 -0.060 0.000 1.073 77 R HN 0.643 nan 8.270 nan 0.000 0.527 78 V N -1.098 118.741 119.914 -0.126 0.000 3.001 78 V HA 0.552 4.672 4.120 -0.000 0.000 0.314 78 V C -0.574 175.398 176.094 -0.203 0.000 1.099 78 V CA -1.233 60.962 62.300 -0.175 0.000 0.989 78 V CB 2.392 34.108 31.823 -0.178 0.000 1.040 78 V HN 0.588 nan 8.190 nan 0.000 0.434 79 N N 3.199 121.726 118.700 -0.288 0.000 2.399 79 N HA 0.707 5.447 4.740 -0.000 0.000 0.295 79 N C -0.927 174.455 175.510 -0.214 0.000 1.048 79 N CA -0.368 52.515 53.050 -0.278 0.000 0.886 79 N CB 1.960 40.208 38.487 -0.399 0.000 1.185 79 N HN 0.755 nan 8.380 nan 0.000 0.487 80 M N 0.458 120.049 119.600 -0.016 0.000 2.530 80 M HA 0.346 4.826 4.480 -0.000 0.000 0.307 80 M C -0.829 175.596 176.300 0.208 0.000 1.161 80 M CA -0.768 54.574 55.300 0.070 0.000 0.903 80 M CB 2.678 35.096 32.600 -0.302 0.000 1.711 80 M HN 0.420 nan 8.290 nan 0.000 0.451 81 c N 2.914 121.618 118.600 0.174 0.000 2.271 81 c HA 0.917 5.487 4.570 -0.000 0.000 0.323 81 c C -0.285 173.820 174.090 0.026 0.000 1.245 81 c CA -0.058 56.293 56.329 0.036 0.000 1.548 81 c CB -0.904 41.526 42.510 -0.135 0.000 2.214 81 c HN 0.867 nan 8.230 nan 0.000 0.477 82 A N 4.468 127.279 122.820 -0.015 0.000 2.515 82 A HA 0.839 5.159 4.320 -0.000 0.000 0.296 82 A C -0.027 177.388 177.584 -0.282 0.000 1.094 82 A CA -0.285 51.633 52.037 -0.199 0.000 0.718 82 A CB 1.158 20.164 19.000 0.011 0.000 1.307 82 A HN 1.359 nan 8.150 nan 0.000 0.408 83 S N 1.255 116.491 115.700 -0.773 0.000 2.563 83 S HA 0.337 4.807 4.470 -0.000 0.000 0.284 83 S C -1.837 172.701 174.600 -0.103 0.000 1.331 83 S CA -0.027 57.893 58.200 -0.468 0.000 1.047 83 S CB 0.409 63.287 63.200 -0.537 0.000 0.859 83 S HN 0.556 nan 8.310 nan 0.000 0.514 84 P HA 0.334 nan 4.420 nan 0.000 0.272 84 P C -0.254 177.051 177.300 0.008 0.000 1.276 84 P CA 0.194 63.311 63.100 0.029 0.000 0.871 84 P CB 0.358 32.094 31.700 0.059 0.000 1.313 85 A N -0.627 122.195 122.820 0.003 0.000 2.855 85 A HA 0.702 5.022 4.320 -0.000 0.000 0.313 85 A C -0.489 177.088 177.584 -0.012 0.000 1.173 85 A CA -0.311 51.725 52.037 -0.002 0.000 0.753 85 A CB 0.384 19.396 19.000 0.020 0.000 1.200 85 A HN -0.049 nan 8.150 nan 0.000 0.442 86 S N -0.366 115.309 115.700 -0.042 0.000 2.710 86 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 86 S C -0.915 173.630 174.600 -0.091 0.000 1.029 86 S CA -0.592 57.579 58.200 -0.050 0.000 0.864 86 S CB 1.462 64.639 63.200 -0.038 0.000 1.103 86 S HN 0.842 nan 8.310 nan 0.000 0.460 87 S N 1.932 117.583 115.700 -0.082 0.000 2.737 87 S HA 0.630 5.100 4.470 -0.000 0.000 0.269 87 S C -2.708 171.846 174.600 -0.077 0.000 1.150 87 S CA -0.877 57.255 58.200 -0.113 0.000 1.077 87 S CB 0.568 63.703 63.200 -0.109 0.000 1.075 87 S HN 0.497 nan 8.310 nan 0.000 0.476 88 P HA 0.375 nan 4.420 nan 0.000 0.274 88 P C -0.421 176.808 177.300 -0.117 0.000 1.237 88 P CA -0.517 62.515 63.100 -0.113 0.000 0.793 88 P CB 0.416 32.130 31.700 0.023 0.000 0.977 89 N N -0.797 117.758 118.700 -0.240 0.000 2.483 89 N HA 0.369 5.109 4.740 -0.000 0.000 0.269 89 N C -0.820 174.675 175.510 -0.025 0.000 1.209 89 N CA -0.699 52.256 53.050 -0.158 0.000 0.969 89 N CB 0.794 39.173 38.487 -0.180 0.000 1.173 89 N HN 0.165 nan 8.380 nan 0.000 0.475 90 V N 2.120 121.945 119.914 -0.149 0.000 2.547 90 V HA 0.454 4.574 4.120 -0.000 0.000 0.299 90 V C -0.609 175.238 176.094 -0.412 0.000 1.040 90 V CA -0.686 61.486 62.300 -0.213 0.000 0.913 90 V CB 1.073 32.744 31.823 -0.253 0.000 0.992 90 V HN 0.488 nan 8.190 nan 0.000 0.449 91 I N 6.755 127.195 120.570 -0.218 0.000 2.342 91 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 91 I C 0.082 176.137 176.117 -0.104 0.000 1.010 91 I CA -0.041 61.144 61.300 -0.192 0.000 1.308 91 I CB 1.140 39.089 38.000 -0.085 0.000 1.400 91 I HN 0.751 nan 8.210 nan 0.000 0.488 92 W N 4.969 126.280 121.300 0.018 0.000 2.915 92 W HA 0.457 5.117 4.660 0.000 0.000 0.276 92 W C 0.484 176.992 176.519 -0.019 0.000 1.215 92 W CA -0.278 57.063 57.345 -0.007 0.000 1.514 92 W CB 0.174 29.619 29.460 -0.025 0.000 1.017 92 W HN 0.442 nan 8.180 nan 0.000 0.598 93 A N 0.528 123.464 122.820 0.194 0.000 2.549 93 A HA 0.710 5.030 4.320 -0.000 0.000 0.297 93 A C -1.652 176.114 177.584 0.303 0.000 1.061 93 A CA -0.480 51.665 52.037 0.181 0.000 0.690 93 A CB 1.817 20.822 19.000 0.009 0.000 1.287 93 A HN 0.048 nan 8.150 nan 0.000 0.402 94 I N 0.312 121.072 120.570 0.316 0.000 2.722 94 I HA 0.604 4.774 4.170 -0.000 0.000 0.295 94 I C -1.032 175.095 176.117 0.017 0.000 1.161 94 I CA -0.272 61.121 61.300 0.155 0.000 1.032 94 I CB 2.031 40.037 38.000 0.010 0.000 1.244 94 I HN 0.818 nan 8.210 nan 0.000 0.421 95 E N 6.917 126.915 120.200 -0.336 0.000 2.216 95 E HA 0.315 4.665 4.350 -0.000 0.000 0.260 95 E C -1.850 174.573 176.600 -0.296 0.000 0.880 95 E CA -0.835 55.300 56.400 -0.441 0.000 0.765 95 E CB 1.856 30.929 29.700 -1.046 0.000 1.174 95 E HN 0.569 nan 8.360 nan 0.000 0.417 96 L N 4.957 126.077 121.223 -0.172 0.000 2.319 96 L HA 0.273 4.613 4.340 -0.000 0.000 0.280 96 L C -0.658 176.137 176.870 -0.124 0.000 1.099 96 L CA 0.293 55.054 54.840 -0.132 0.000 0.828 96 L CB 0.719 42.724 42.059 -0.090 0.000 1.150 96 L HN 0.535 nan 8.230 nan 0.000 0.442 97 E N 3.916 124.046 120.200 -0.116 0.000 2.210 97 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 97 E C -0.166 176.393 176.600 -0.068 0.000 0.883 97 E CA -0.432 55.911 56.400 -0.094 0.000 0.761 97 E CB 1.605 31.243 29.700 -0.104 0.000 1.156 97 E HN 0.617 nan 8.360 nan 0.000 0.412 98 A N 3.793 126.580 122.820 -0.054 0.000 1.898 98 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 98 A C 0.695 178.257 177.584 -0.037 0.000 1.183 98 A CA 1.022 53.034 52.037 -0.042 0.000 0.622 98 A CB -0.226 18.753 19.000 -0.035 0.000 0.824 98 A HN 0.757 nan 8.150 nan 0.000 0.444 99 E N 0.000 120.178 120.200 -0.037 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 99 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440