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 1lt6_1_P DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 P HA 0.503 nan 4.420 nan 0.000 0.275 2 P C -0.000 177.304 177.300 0.007 0.000 1.228 2 P CA -0.241 62.865 63.100 0.009 0.000 0.786 2 P CB 0.736 32.447 31.700 0.019 0.000 0.927 3 Q N -0.154 119.647 119.800 0.002 0.000 2.352 3 Q HA 0.112 4.452 4.340 0.000 0.000 0.212 3 Q C 0.263 176.262 176.000 -0.002 0.000 0.888 3 Q CA 0.511 56.315 55.803 0.000 0.000 0.934 3 Q CB 0.546 29.283 28.738 -0.002 0.000 1.093 3 Q HN 0.698 nan 8.270 nan 0.000 0.523 4 T N -3.775 110.777 114.554 -0.003 0.000 2.843 4 T HA 0.349 4.699 4.350 0.000 0.000 0.302 4 T C 0.572 175.267 174.700 -0.009 0.000 1.232 4 T CA -0.803 61.293 62.100 -0.007 0.000 1.009 4 T CB 1.035 69.896 68.868 -0.011 0.000 1.254 4 T HN 0.047 nan 8.240 nan 0.000 0.504 5 I N 0.725 121.285 120.570 -0.017 0.000 2.361 5 I HA -0.149 4.021 4.170 0.000 0.000 0.251 5 I C 2.134 178.236 176.117 -0.025 0.000 1.133 5 I CA 1.677 62.962 61.300 -0.026 0.000 1.413 5 I CB -0.213 37.762 38.000 -0.041 0.000 1.073 5 I HN 0.869 nan 8.210 nan 0.000 0.424 6 T N 0.102 114.641 114.554 -0.024 0.000 2.821 6 T HA -0.224 4.126 4.350 0.000 0.000 0.267 6 T C 1.708 176.400 174.700 -0.013 0.000 1.046 6 T CA 1.616 63.701 62.100 -0.024 0.000 1.139 6 T CB -0.192 68.660 68.868 -0.026 0.000 0.871 6 T HN 0.478 nan 8.240 nan 0.000 0.454 7 E N 0.742 120.937 120.200 -0.008 0.000 2.051 7 E HA -0.138 4.212 4.350 0.000 0.000 0.192 7 E C 2.139 178.743 176.600 0.007 0.000 0.991 7 E CA 1.121 57.518 56.400 -0.005 0.000 0.799 7 E CB -0.117 29.581 29.700 -0.004 0.000 0.748 7 E HN 0.516 nan 8.360 nan 0.000 0.449 8 L N -0.860 120.380 121.223 0.028 0.000 2.240 8 L HA 0.033 4.373 4.340 0.000 0.000 0.211 8 L C 2.398 179.363 176.870 0.158 0.000 1.106 8 L CA 1.067 55.958 54.840 0.085 0.000 0.793 8 L CB -0.989 41.137 42.059 0.112 0.000 0.927 8 L HN 0.135 nan 8.230 nan 0.000 0.446 9 c N 0.862 119.508 118.600 0.077 0.000 2.429 9 c HA -0.122 4.448 4.570 0.000 0.000 0.277 9 c C 3.257 177.404 174.090 0.096 0.000 1.262 9 c CA 1.230 57.597 56.329 0.065 0.000 1.733 9 c CB -1.083 41.406 42.510 -0.035 0.000 2.010 9 c HN 0.858 nan 8.230 nan 0.000 0.483 10 S N 0.036 115.757 115.700 0.035 0.000 2.500 10 S HA -0.111 4.359 4.470 0.000 0.000 0.239 10 S C 1.332 175.918 174.600 -0.023 0.000 0.989 10 S CA 1.377 59.583 58.200 0.009 0.000 0.951 10 S CB -0.771 62.422 63.200 -0.011 0.000 0.759 10 S HN 0.795 nan 8.310 nan 0.000 0.523 11 E N -0.296 119.858 120.200 -0.077 0.000 2.502 11 E HA 0.107 4.457 4.350 0.000 0.000 0.194 11 E C -0.694 175.598 176.600 -0.512 0.000 1.062 11 E CA 0.241 56.461 56.400 -0.301 0.000 0.867 11 E CB 0.093 29.531 29.700 -0.437 0.000 0.888 11 E HN 0.683 nan 8.360 nan 0.000 0.510 12 Y N -0.447 119.874 120.300 0.036 0.000 2.549 12 Y HA 0.457 5.007 4.550 0.000 0.000 0.339 12 Y C 0.307 176.266 175.900 0.098 0.000 1.053 12 Y CA -1.251 56.906 58.100 0.095 0.000 1.105 12 Y CB 1.084 39.621 38.460 0.129 0.000 1.258 12 Y HN -0.264 nan 8.280 nan 0.000 0.478 13 R N 0.726 121.418 120.500 0.320 0.000 2.486 13 R HA 0.364 4.704 4.340 0.000 0.000 0.286 13 R C -0.314 176.164 176.300 0.296 0.000 0.999 13 R CA -0.428 55.806 56.100 0.224 0.000 0.993 13 R CB 0.057 30.452 30.300 0.159 0.000 1.084 13 R HN 0.821 nan 8.270 nan 0.000 0.487 14 N N -1.065 117.764 118.700 0.214 0.000 2.800 14 N HA -0.234 4.506 4.740 0.000 0.000 0.250 14 N C -0.931 174.740 175.510 0.268 0.000 1.078 14 N CA 1.203 54.396 53.050 0.239 0.000 0.804 14 N CB -1.176 37.469 38.487 0.263 0.000 1.135 14 N HN 0.782 nan 8.380 nan 0.000 0.565 15 T N -1.793 112.855 114.554 0.157 0.000 2.937 15 T HA 0.663 5.013 4.350 0.000 0.000 0.283 15 T C -0.334 174.373 174.700 0.012 0.000 1.012 15 T CA -0.605 61.494 62.100 -0.001 0.000 0.997 15 T CB 2.596 71.378 68.868 -0.143 0.000 1.136 15 T HN 0.340 nan 8.240 nan 0.000 0.551 16 Q N -0.070 119.717 119.800 -0.023 0.000 2.666 16 Q HA 0.482 4.822 4.340 0.000 0.000 0.276 16 Q C -1.962 174.004 176.000 -0.057 0.000 0.952 16 Q CA -1.108 54.671 55.803 -0.039 0.000 0.850 16 Q CB 1.108 29.822 28.738 -0.040 0.000 1.512 16 Q HN 0.566 nan 8.270 nan 0.000 0.395 17 I N 2.411 122.911 120.570 -0.117 0.000 2.365 17 I HA 0.335 4.505 4.170 0.000 0.000 0.291 17 I C -0.849 175.146 176.117 -0.203 0.000 1.004 17 I CA -0.479 60.757 61.300 -0.107 0.000 1.311 17 I CB 0.508 38.452 38.000 -0.094 0.000 1.401 17 I HN 0.669 nan 8.210 nan 0.000 0.491 18 Y N 3.366 123.609 120.300 -0.096 0.000 2.328 18 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 18 Y C 0.500 176.330 175.900 -0.117 0.000 0.960 18 Y CA -0.537 57.516 58.100 -0.078 0.000 1.134 18 Y CB 1.750 40.166 38.460 -0.073 0.000 1.166 18 Y HN 0.415 nan 8.280 nan 0.000 0.464 19 T N 5.695 120.262 114.554 0.023 0.000 2.782 19 T HA 0.198 4.548 4.350 0.000 0.000 0.298 19 T C 1.253 175.935 174.700 -0.030 0.000 0.944 19 T CA -0.203 61.885 62.100 -0.020 0.000 1.001 19 T CB 0.203 69.053 68.868 -0.030 0.000 0.932 19 T HN 0.468 nan 8.240 nan 0.000 0.524 20 I N 1.744 122.251 120.570 -0.105 0.000 2.364 20 I HA 0.036 4.206 4.170 0.000 0.000 0.241 20 I C 0.977 177.013 176.117 -0.135 0.000 1.082 20 I CA 0.400 61.566 61.300 -0.224 0.000 1.401 20 I CB -0.905 36.797 38.000 -0.496 0.000 1.126 20 I HN 0.573 nan 8.210 nan 0.000 0.429 21 N N 2.798 121.447 118.700 -0.086 0.000 2.705 21 N HA -0.213 4.527 4.740 0.000 0.000 0.255 21 N C -0.497 175.012 175.510 -0.000 0.000 1.008 21 N CA 1.146 54.178 53.050 -0.029 0.000 0.742 21 N CB -0.935 37.541 38.487 -0.019 0.000 0.906 21 N HN 0.563 nan 8.380 nan 0.000 0.541 22 D N -0.949 119.465 120.400 0.024 0.000 2.683 22 D HA 0.337 4.977 4.640 0.000 0.000 0.246 22 D C -0.990 175.451 176.300 0.236 0.000 1.238 22 D CA -0.684 53.383 54.000 0.111 0.000 0.759 22 D CB 0.921 41.799 40.800 0.131 0.000 1.349 22 D HN 0.130 nan 8.370 nan 0.000 0.426 23 K N 0.814 121.354 120.400 0.234 0.000 2.087 23 K HA 0.632 4.952 4.320 0.000 0.000 0.255 23 K C -0.008 176.763 176.600 0.286 0.000 0.988 23 K CA -0.586 55.849 56.287 0.246 0.000 0.915 23 K CB 0.565 33.130 32.500 0.108 0.000 1.043 23 K HN 0.373 nan 8.250 nan 0.000 0.457 24 I N 2.984 123.644 120.570 0.151 0.000 2.662 24 I HA -0.092 4.078 4.170 0.000 0.000 0.285 24 I C 1.019 177.177 176.117 0.067 0.000 1.161 24 I CA -0.186 61.044 61.300 -0.117 0.000 1.415 24 I CB 0.222 38.227 38.000 0.009 0.000 1.385 24 I HN 0.630 nan 8.210 nan 0.000 0.552 25 L N 6.481 127.676 121.223 -0.047 0.000 2.072 25 L HA 0.001 4.341 4.340 0.000 0.000 0.205 25 L C 1.032 177.968 176.870 0.110 0.000 1.079 25 L CA 1.427 56.307 54.840 0.067 0.000 0.752 25 L CB -0.011 42.066 42.059 0.030 0.000 0.906 25 L HN 0.809 nan 8.230 nan 0.000 0.436 26 S N -2.390 113.281 115.700 -0.049 0.000 2.588 26 S HA 0.492 4.962 4.470 0.000 0.000 0.275 26 S C -1.271 173.144 174.600 -0.308 0.000 1.130 26 S CA -0.632 57.473 58.200 -0.158 0.000 0.855 26 S CB 1.470 64.608 63.200 -0.103 0.000 1.116 26 S HN 0.175 nan 8.310 nan 0.000 0.472 27 Y N 0.716 120.641 120.300 -0.624 0.000 2.406 27 Y HA 0.649 5.199 4.550 0.000 0.000 0.340 27 Y C -1.173 174.531 175.900 -0.326 0.000 0.975 27 Y CA -0.203 57.573 58.100 -0.539 0.000 1.056 27 Y CB 2.198 40.149 38.460 -0.849 0.000 1.210 27 Y HN 0.869 nan 8.280 nan 0.000 0.448 28 T N 6.424 120.605 114.554 -0.621 0.000 2.841 28 T HA 0.325 4.675 4.350 0.000 0.000 0.285 28 T C -1.470 172.871 174.700 -0.598 0.000 0.991 28 T CA -0.765 61.069 62.100 -0.443 0.000 0.966 28 T CB 1.325 70.036 68.868 -0.262 0.000 0.962 28 T HN 0.676 nan 8.240 nan 0.000 0.438 29 E N 1.986 121.965 120.200 -0.369 0.000 2.256 29 E HA 0.557 4.907 4.350 0.000 0.000 0.268 29 E C -1.295 175.239 176.600 -0.110 0.000 0.877 29 E CA -0.573 55.676 56.400 -0.251 0.000 0.757 29 E CB 1.545 31.186 29.700 -0.100 0.000 1.183 29 E HN 0.526 nan 8.360 nan 0.000 0.418 30 S N 4.138 119.784 115.700 -0.091 0.000 2.500 30 S HA 0.414 4.884 4.470 0.000 0.000 0.301 30 S C 0.168 174.748 174.600 -0.033 0.000 1.092 30 S CA -0.697 57.470 58.200 -0.055 0.000 1.030 30 S CB 0.939 64.103 63.200 -0.059 0.000 1.031 30 S HN 0.672 nan 8.310 nan 0.000 0.483 31 M N 3.492 123.080 119.600 -0.020 0.000 2.496 31 M HA 0.590 5.071 4.480 0.000 0.000 0.330 31 M C 0.216 176.509 176.300 -0.012 0.000 1.133 31 M CA -0.625 54.668 55.300 -0.012 0.000 0.964 31 M CB 0.354 32.952 32.600 -0.004 0.000 1.401 31 M HN 0.478 nan 8.290 nan 0.000 0.520 32 A N 1.683 124.494 122.820 -0.016 0.000 2.454 32 A HA 0.604 4.924 4.320 0.000 0.000 0.260 32 A C 0.886 178.462 177.584 -0.013 0.000 1.106 32 A CA -0.057 51.971 52.037 -0.014 0.000 0.780 32 A CB -0.269 18.720 19.000 -0.018 0.000 1.044 32 A HN 0.658 nan 8.150 nan 0.000 0.498 33 G N 1.414 110.209 108.800 -0.009 0.000 2.150 33 G HA2 0.308 4.268 3.960 0.000 0.000 0.250 33 G HA3 0.308 4.268 3.960 0.000 0.000 0.250 33 G C 0.619 175.514 174.900 -0.008 0.000 1.179 33 G CA 0.537 45.633 45.100 -0.008 0.000 0.934 33 G HN 1.035 nan 8.290 nan 0.000 0.453 34 K N 0.063 120.458 120.400 -0.007 0.000 3.609 34 K HA -0.160 4.160 4.320 0.000 0.000 0.277 34 K C 1.425 178.021 176.600 -0.008 0.000 1.196 34 K CA 1.639 57.923 56.287 -0.006 0.000 1.022 34 K CB -0.983 31.513 32.500 -0.007 0.000 1.292 34 K HN 0.484 nan 8.250 nan 0.000 0.484 35 R N 1.495 121.987 120.500 -0.012 0.000 2.662 35 R HA 0.125 4.465 4.340 0.000 0.000 0.396 35 R C -0.868 175.419 176.300 -0.023 0.000 1.096 35 R CA -0.013 56.077 56.100 -0.018 0.000 1.081 35 R CB 0.434 30.721 30.300 -0.022 0.000 1.382 35 R HN 0.247 nan 8.270 nan 0.000 0.580 36 E N 2.383 122.572 120.200 -0.017 0.000 1.858 36 E HA 0.084 4.434 4.350 0.000 0.000 0.267 36 E C 0.110 176.696 176.600 -0.024 0.000 1.215 36 E CA 0.134 56.522 56.400 -0.020 0.000 0.952 36 E CB -0.069 29.623 29.700 -0.013 0.000 1.058 36 E HN 0.301 nan 8.360 nan 0.000 0.407 37 M N -0.227 119.350 119.600 -0.040 0.000 2.843 37 M HA 0.678 5.158 4.480 0.000 0.000 0.273 37 M C -1.533 174.708 176.300 -0.099 0.000 1.286 37 M CA -1.289 53.983 55.300 -0.048 0.000 0.807 37 M CB 2.101 34.679 32.600 -0.036 0.000 1.684 37 M HN -0.031 nan 8.290 nan 0.000 0.458 38 V N 1.466 121.310 119.914 -0.117 0.000 2.709 38 V HA 0.653 4.773 4.120 0.000 0.000 0.308 38 V C -1.101 174.875 176.094 -0.197 0.000 1.062 38 V CA -0.492 61.665 62.300 -0.238 0.000 0.901 38 V CB 2.337 34.025 31.823 -0.224 0.000 1.003 38 V HN 0.730 nan 8.190 nan 0.000 0.425 39 I N 6.111 126.512 120.570 -0.282 0.000 2.545 39 I HA 0.634 4.804 4.170 0.000 0.000 0.292 39 I C -0.602 175.377 176.117 -0.231 0.000 1.040 39 I CA -0.618 60.572 61.300 -0.184 0.000 1.068 39 I CB 1.982 39.890 38.000 -0.153 0.000 1.251 39 I HN 0.577 nan 8.210 nan 0.000 0.424 40 I N 1.904 122.399 120.570 -0.125 0.000 2.828 40 I HA 0.869 5.039 4.170 0.000 0.000 0.302 40 I C -0.437 175.589 176.117 -0.152 0.000 1.101 40 I CA -0.412 60.795 61.300 -0.154 0.000 1.031 40 I CB 2.468 40.401 38.000 -0.113 0.000 1.231 40 I HN 0.598 nan 8.210 nan 0.000 0.427 41 T N 0.126 114.521 114.554 -0.265 0.000 2.883 41 T HA 0.728 5.078 4.350 0.000 0.000 0.296 41 T C -1.048 173.413 174.700 -0.397 0.000 1.117 41 T CA -0.581 61.395 62.100 -0.206 0.000 1.006 41 T CB 1.752 70.555 68.868 -0.109 0.000 1.191 41 T HN 0.459 nan 8.240 nan 0.000 0.508 42 F N 0.397 120.379 119.950 0.053 0.000 2.561 42 F HA 0.612 5.139 4.527 0.000 0.000 0.321 42 F C 1.694 177.521 175.800 0.045 0.000 1.065 42 F CA -1.362 56.683 58.000 0.074 0.000 0.934 42 F CB 2.234 41.297 39.000 0.104 0.000 1.215 42 F HN 0.738 nan 8.300 nan 0.000 0.471 43 K N 0.487 121.030 120.400 0.239 0.000 2.089 43 K HA -0.213 4.107 4.320 0.000 0.000 0.210 43 K C 1.874 178.546 176.600 0.120 0.000 1.048 43 K CA 2.094 58.465 56.287 0.140 0.000 0.926 43 K CB -0.178 32.399 32.500 0.127 0.000 0.714 43 K HN 0.714 nan 8.250 nan 0.000 0.448 44 S N -1.311 114.477 115.700 0.147 0.000 2.584 44 S HA -0.000 4.470 4.470 0.000 0.000 0.240 44 S C 1.406 176.053 174.600 0.078 0.000 0.975 44 S CA 0.964 59.225 58.200 0.102 0.000 0.949 44 S CB -0.141 63.119 63.200 0.099 0.000 0.761 44 S HN 0.625 nan 8.310 nan 0.000 0.536 45 G N 0.369 109.218 108.800 0.082 0.000 2.258 45 G HA2 -0.248 3.712 3.960 0.000 0.000 0.233 45 G HA3 -0.248 3.712 3.960 0.000 0.000 0.233 45 G C -0.221 174.668 174.900 -0.018 0.000 1.006 45 G CA -0.041 45.076 45.100 0.029 0.000 0.620 45 G HN 0.614 nan 8.290 nan 0.000 0.511 46 E N 1.396 121.589 120.200 -0.011 0.000 2.384 46 E HA 0.492 4.842 4.350 0.000 0.000 0.266 46 E C -0.029 176.400 176.600 -0.284 0.000 1.012 46 E CA 0.762 57.035 56.400 -0.211 0.000 0.901 46 E CB 0.759 30.329 29.700 -0.216 0.000 0.967 46 E HN 0.168 nan 8.360 nan 0.000 0.435 47 T N 3.069 117.280 114.554 -0.571 0.000 2.841 47 T HA 0.583 4.933 4.350 0.000 0.000 0.283 47 T C -0.994 173.268 174.700 -0.730 0.000 1.000 47 T CA -0.594 61.243 62.100 -0.438 0.000 0.977 47 T CB 0.419 69.140 68.868 -0.245 0.000 0.979 47 T HN 0.215 nan 8.240 nan 0.000 0.446 48 F N 1.321 121.265 119.950 -0.010 0.000 2.629 48 F HA 0.623 5.150 4.527 0.000 0.000 0.316 48 F C 0.006 175.798 175.800 -0.014 0.000 1.081 48 F CA -1.084 56.911 58.000 -0.007 0.000 0.954 48 F CB 2.083 41.097 39.000 0.023 0.000 1.337 48 F HN 0.501 nan 8.300 nan 0.000 0.474 49 Q N -0.214 119.718 119.800 0.219 0.000 2.456 49 Q HA 0.819 5.160 4.340 0.000 0.000 0.283 49 Q C -2.192 173.882 176.000 0.124 0.000 1.084 49 Q CA -1.119 54.750 55.803 0.110 0.000 0.801 49 Q CB 2.542 31.317 28.738 0.062 0.000 1.434 49 Q HN 0.416 nan 8.270 nan 0.000 0.419 50 V N 2.074 122.032 119.914 0.073 0.000 2.311 50 V HA 0.221 4.341 4.120 0.000 0.000 0.275 50 V C -0.117 176.017 176.094 0.068 0.000 1.022 50 V CA -0.587 61.762 62.300 0.082 0.000 0.830 50 V CB 0.734 32.585 31.823 0.047 0.000 1.012 50 V HN 0.779 nan 8.190 nan 0.000 0.452 51 E N 2.393 122.663 120.200 0.115 0.000 2.459 51 E HA 0.100 4.450 4.350 0.000 0.000 0.264 51 E C -0.216 176.435 176.600 0.085 0.000 1.055 51 E CA -0.197 56.270 56.400 0.112 0.000 0.957 51 E CB 0.942 30.745 29.700 0.172 0.000 0.952 51 E HN 0.453 nan 8.360 nan 0.000 0.448 52 V N 4.116 124.071 119.914 0.068 0.000 2.655 52 V HA 0.029 4.149 4.120 0.000 0.000 0.300 52 V C -2.016 174.131 176.094 0.088 0.000 1.044 52 V CA -1.188 61.138 62.300 0.043 0.000 1.095 52 V CB 0.458 32.299 31.823 0.029 0.000 0.952 52 V HN 0.600 nan 8.190 nan 0.000 0.485 53 P HA 0.297 nan 4.420 nan 0.000 0.266 53 P C 0.159 177.538 177.300 0.131 0.000 1.215 53 P CA 0.564 63.678 63.100 0.023 0.000 0.763 53 P CB 0.584 32.252 31.700 -0.053 0.000 0.806 54 G N 0.782 109.757 108.800 0.292 0.000 3.086 54 G HA2 0.363 4.323 3.960 0.000 0.000 0.282 54 G HA3 0.363 4.323 3.960 0.000 0.000 0.282 54 G C 0.781 175.730 174.900 0.082 0.000 1.343 54 G CA -0.351 44.820 45.100 0.117 0.000 0.895 54 G HN 0.310 nan 8.290 nan 0.000 0.557 55 S N -0.431 115.267 115.700 -0.003 0.000 2.474 55 S HA -0.164 4.306 4.470 0.000 0.000 0.235 55 S C 1.933 176.485 174.600 -0.080 0.000 0.997 55 S CA 1.633 59.818 58.200 -0.025 0.000 0.949 55 S CB -0.191 62.992 63.200 -0.030 0.000 0.766 55 S HN 0.714 nan 8.310 nan 0.000 0.517 56 Q N 1.247 120.935 119.800 -0.188 0.000 2.369 56 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 56 Q C -0.279 175.527 176.000 -0.322 0.000 0.963 56 Q CA 0.913 56.535 55.803 -0.302 0.000 0.894 56 Q CB -0.658 27.811 28.738 -0.449 0.000 0.965 56 Q HN 0.752 nan 8.270 nan 0.000 0.475 57 H N 1.242 120.257 119.070 -0.093 0.000 2.481 57 H HA 0.450 5.006 4.556 0.000 0.000 0.339 57 H C 0.333 175.642 175.328 -0.032 0.000 1.131 57 H CA -0.732 55.274 56.048 -0.069 0.000 1.301 57 H CB 1.287 31.018 29.762 -0.052 0.000 1.476 57 H HN 0.264 nan 8.280 nan 0.000 0.529 58 I N -1.302 119.340 120.570 0.121 0.000 2.934 58 I HA 0.264 4.434 4.170 0.000 0.000 0.315 58 I C 0.327 176.483 176.117 0.065 0.000 0.997 58 I CA -0.671 60.673 61.300 0.073 0.000 1.184 58 I CB 1.117 39.155 38.000 0.063 0.000 1.400 58 I HN 0.469 nan 8.210 nan 0.000 0.549 59 D N 1.119 121.546 120.400 0.044 0.000 2.182 59 D HA -0.176 4.464 4.640 0.000 0.000 0.201 59 D C 2.158 178.474 176.300 0.027 0.000 0.986 59 D CA 2.141 56.159 54.000 0.031 0.000 0.847 59 D CB 0.066 40.880 40.800 0.024 0.000 0.942 59 D HN 0.757 nan 8.370 nan 0.000 0.467 60 S N -0.699 115.023 115.700 0.036 0.000 2.481 60 S HA -0.088 4.382 4.470 0.000 0.000 0.231 60 S C 1.742 176.361 174.600 0.033 0.000 0.996 60 S CA 0.374 58.594 58.200 0.034 0.000 0.942 60 S CB -0.086 63.141 63.200 0.044 0.000 0.768 60 S HN 0.266 nan 8.310 nan 0.000 0.520 61 Q N 0.700 120.523 119.800 0.038 0.000 2.269 61 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 61 Q C 1.667 177.643 176.000 -0.039 0.000 0.946 61 Q CA 0.484 56.302 55.803 0.025 0.000 0.877 61 Q CB 0.038 28.820 28.738 0.073 0.000 0.963 61 Q HN 0.371 nan 8.270 nan 0.000 0.472 62 K N 1.446 121.824 120.400 -0.037 0.000 2.020 62 K HA -0.223 4.097 4.320 0.000 0.000 0.212 62 K C 1.882 178.453 176.600 -0.048 0.000 1.050 62 K CA 1.846 58.096 56.287 -0.060 0.000 0.929 62 K CB -0.360 32.124 32.500 -0.027 0.000 0.714 62 K HN 0.361 nan 8.250 nan 0.000 0.443 63 K N 0.504 120.891 120.400 -0.021 0.000 2.097 63 K HA 0.058 4.378 4.320 0.000 0.000 0.205 63 K C 2.249 178.843 176.600 -0.010 0.000 1.050 63 K CA 1.258 57.538 56.287 -0.011 0.000 0.938 63 K CB -0.330 32.170 32.500 -0.000 0.000 0.718 63 K HN 0.050 nan 8.250 nan 0.000 0.442 64 A N 1.694 124.510 122.820 -0.008 0.000 2.015 64 A HA -0.005 4.315 4.320 0.000 0.000 0.219 64 A C 2.135 179.714 177.584 -0.008 0.000 1.163 64 A CA 0.881 52.918 52.037 0.001 0.000 0.646 64 A CB -0.601 18.409 19.000 0.017 0.000 0.806 64 A HN 0.283 nan 8.150 nan 0.000 0.448 65 I N -0.252 120.294 120.570 -0.041 0.000 2.202 65 I HA -0.194 3.976 4.170 0.000 0.000 0.242 65 I C 2.321 178.423 176.117 -0.025 0.000 1.091 65 I CA 1.171 62.437 61.300 -0.057 0.000 1.368 65 I CB -0.395 37.517 38.000 -0.147 0.000 1.058 65 I HN 0.279 nan 8.210 nan 0.000 0.410 66 E N 0.719 120.905 120.200 -0.024 0.000 2.118 66 E HA -0.257 4.093 4.350 0.000 0.000 0.195 66 E C 2.120 178.726 176.600 0.010 0.000 0.992 66 E CA 1.092 57.489 56.400 -0.005 0.000 0.804 66 E CB -0.473 29.223 29.700 -0.007 0.000 0.741 66 E HN 0.465 nan 8.360 nan 0.000 0.458 67 R N 0.182 120.686 120.500 0.008 0.000 2.075 67 R HA -0.091 4.249 4.340 0.000 0.000 0.232 67 R C 2.336 178.650 176.300 0.023 0.000 1.126 67 R CA 1.402 57.511 56.100 0.015 0.000 0.963 67 R CB -0.181 30.126 30.300 0.012 0.000 0.858 67 R HN 0.060 nan 8.270 nan 0.000 0.435 68 M N 1.255 120.869 119.600 0.023 0.000 2.108 68 M HA -0.146 4.334 4.480 0.000 0.000 0.261 68 M C 1.680 178.013 176.300 0.054 0.000 1.066 68 M CA 1.836 57.157 55.300 0.034 0.000 1.107 68 M CB 0.003 32.622 32.600 0.031 0.000 1.356 68 M HN 0.015 nan 8.290 nan 0.000 0.406 69 K N -0.317 120.115 120.400 0.054 0.000 2.097 69 K HA -0.145 4.175 4.320 0.000 0.000 0.205 69 K C 1.650 178.313 176.600 0.104 0.000 1.050 69 K CA 1.442 57.781 56.287 0.087 0.000 0.938 69 K CB -0.297 32.242 32.500 0.064 0.000 0.718 69 K HN 0.372 nan 8.250 nan 0.000 0.442 70 D N 0.225 120.663 120.400 0.063 0.000 2.092 70 D HA -0.130 4.510 4.640 0.000 0.000 0.193 70 D C 1.867 178.193 176.300 0.043 0.000 0.994 70 D CA 1.450 55.478 54.000 0.046 0.000 0.828 70 D CB -0.505 40.312 40.800 0.028 0.000 0.963 70 D HN 0.102 nan 8.370 nan 0.000 0.450 71 T N 1.239 115.819 114.554 0.044 0.000 2.759 71 T HA -0.091 4.259 4.350 0.000 0.000 0.269 71 T C 2.177 176.914 174.700 0.061 0.000 1.042 71 T CA 0.521 62.645 62.100 0.041 0.000 1.140 71 T CB -0.230 68.660 68.868 0.037 0.000 0.864 71 T HN 0.124 nan 8.240 nan 0.000 0.455 72 L N 0.909 122.192 121.223 0.099 0.000 2.056 72 L HA -0.127 4.213 4.340 0.000 0.000 0.207 72 L C 2.845 179.785 176.870 0.117 0.000 1.078 72 L CA 1.623 56.556 54.840 0.155 0.000 0.749 72 L CB -0.472 41.721 42.059 0.224 0.000 0.901 72 L HN 0.346 nan 8.230 nan 0.000 0.433 73 R N 0.459 120.971 120.500 0.020 0.000 2.075 73 R HA -0.116 4.224 4.340 0.000 0.000 0.232 73 R C 2.091 178.323 176.300 -0.112 0.000 1.126 73 R CA 1.237 57.167 56.100 -0.282 0.000 0.963 73 R CB -0.626 29.424 30.300 -0.416 0.000 0.858 73 R HN 0.151 nan 8.270 nan 0.000 0.435 74 I N 1.574 122.118 120.570 -0.044 0.000 2.163 74 I HA -0.189 3.981 4.170 0.000 0.000 0.243 74 I C 1.930 178.033 176.117 -0.024 0.000 1.085 74 I CA 1.696 62.976 61.300 -0.033 0.000 1.347 74 I CB -1.849 36.142 38.000 -0.015 0.000 1.044 74 I HN 0.214 nan 8.210 nan 0.000 0.408 75 T N 0.779 115.341 114.554 0.013 0.000 2.720 75 T HA -0.245 4.105 4.350 0.000 0.000 0.268 75 T C 1.852 176.563 174.700 0.020 0.000 1.037 75 T CA 1.856 63.975 62.100 0.031 0.000 1.144 75 T CB -0.555 68.359 68.868 0.076 0.000 0.864 75 T HN 0.367 nan 8.240 nan 0.000 0.444 76 Y N 1.888 122.143 120.300 -0.076 0.000 2.089 76 Y HA -0.064 4.486 4.550 0.000 0.000 0.282 76 Y C 2.037 177.880 175.900 -0.096 0.000 1.139 76 Y CA 1.145 59.188 58.100 -0.096 0.000 1.123 76 Y CB -0.699 37.649 38.460 -0.186 0.000 0.980 76 Y HN 0.116 nan 8.280 nan 0.000 0.493 77 L N -0.159 120.899 121.223 -0.275 0.000 2.261 77 L HA -0.200 4.140 4.340 0.000 0.000 0.216 77 L C 2.149 178.873 176.870 -0.242 0.000 1.114 77 L CA 1.871 56.532 54.840 -0.298 0.000 0.777 77 L CB -0.993 40.986 42.059 -0.134 0.000 0.910 77 L HN 0.443 nan 8.230 nan 0.000 0.440 78 T N -4.809 109.640 114.554 -0.175 0.000 3.086 78 T HA 0.088 4.438 4.350 0.000 0.000 0.250 78 T C 0.688 175.319 174.700 -0.116 0.000 1.074 78 T CA -0.074 61.955 62.100 -0.118 0.000 0.988 78 T CB 0.043 68.871 68.868 -0.067 0.000 0.988 78 T HN 0.410 nan 8.240 nan 0.000 0.530 79 E N 0.745 120.847 120.200 -0.164 0.000 2.791 79 E HA -0.152 4.198 4.350 0.000 0.000 0.271 79 E C -0.635 175.942 176.600 -0.038 0.000 1.044 79 E CA 0.516 56.848 56.400 -0.115 0.000 0.814 79 E CB -2.450 27.190 29.700 -0.100 0.000 1.400 79 E HN 0.549 nan 8.360 nan 0.000 0.423 80 T N 1.179 115.719 114.554 -0.022 0.000 2.926 80 T HA 0.102 4.452 4.350 0.000 0.000 0.307 80 T C 0.393 175.122 174.700 0.047 0.000 1.059 80 T CA -0.166 61.939 62.100 0.010 0.000 1.122 80 T CB 1.180 70.055 68.868 0.011 0.000 0.972 80 T HN 0.030 nan 8.240 nan 0.000 0.545 81 K N 2.453 122.881 120.400 0.047 0.000 2.234 81 K HA 0.254 4.574 4.320 0.000 0.000 0.282 81 K C -0.648 175.996 176.600 0.073 0.000 1.039 81 K CA -0.592 55.737 56.287 0.070 0.000 0.928 81 K CB 0.492 33.020 32.500 0.046 0.000 1.039 81 K HN 0.336 nan 8.250 nan 0.000 0.470 82 I N 3.995 124.631 120.570 0.109 0.000 2.371 82 I HA -0.015 4.155 4.170 0.000 0.000 0.290 82 I C 1.215 177.333 176.117 0.001 0.000 1.028 82 I CA -0.036 61.308 61.300 0.073 0.000 1.345 82 I CB 1.348 39.429 38.000 0.135 0.000 1.407 82 I HN 0.710 nan 8.210 nan 0.000 0.501 83 D N 5.474 125.866 120.400 -0.014 0.000 2.165 83 D HA 0.082 4.722 4.640 0.000 0.000 0.213 83 D C 0.091 176.357 176.300 -0.057 0.000 0.983 83 D CA 1.452 55.434 54.000 -0.029 0.000 0.881 83 D CB 0.467 41.256 40.800 -0.019 0.000 1.028 83 D HN 0.462 nan 8.370 nan 0.000 0.457 84 K N -0.674 119.691 120.400 -0.060 0.000 2.480 84 K HA 0.602 4.922 4.320 0.000 0.000 0.258 84 K C -1.215 175.324 176.600 -0.102 0.000 0.990 84 K CA -0.801 55.441 56.287 -0.075 0.000 0.857 84 K CB 2.596 35.062 32.500 -0.057 0.000 1.384 84 K HN 0.022 nan 8.250 nan 0.000 0.446 85 L N 1.171 122.320 121.223 -0.124 0.000 2.410 85 L HA 0.440 4.780 4.340 0.000 0.000 0.270 85 L C -0.972 175.815 176.870 -0.138 0.000 0.983 85 L CA -0.997 53.726 54.840 -0.194 0.000 0.822 85 L CB 1.978 43.782 42.059 -0.425 0.000 1.285 85 L HN 0.702 nan 8.230 nan 0.000 0.409 86 c N 5.355 123.853 118.600 -0.170 0.000 2.295 86 c HA 0.831 5.401 4.570 0.000 0.000 0.331 86 c C 0.061 173.992 174.090 -0.265 0.000 1.280 86 c CA -0.328 55.890 56.329 -0.186 0.000 1.746 86 c CB 0.152 42.532 42.510 -0.218 0.000 2.328 86 c HN 0.635 nan 8.230 nan 0.000 0.521 87 V N 4.005 123.799 119.914 -0.199 0.000 3.159 87 V HA 0.703 4.823 4.120 0.000 0.000 0.308 87 V C -1.244 174.771 176.094 -0.132 0.000 1.190 87 V CA -0.836 61.364 62.300 -0.166 0.000 1.037 87 V CB 1.803 33.658 31.823 0.053 0.000 1.060 87 V HN 0.909 nan 8.190 nan 0.000 0.437 88 W N 3.376 124.725 121.300 0.082 0.000 2.308 88 W HA 0.412 5.072 4.660 -0.000 0.000 0.311 88 W C 1.047 177.631 176.519 0.108 0.000 1.088 88 W CA -0.300 57.089 57.345 0.074 0.000 1.309 88 W CB 1.133 30.614 29.460 0.035 0.000 1.229 88 W HN 0.964 nan 8.180 nan 0.000 0.427 89 N N 1.890 120.771 118.700 0.301 0.000 2.362 89 N HA -0.118 4.622 4.740 0.000 0.000 0.211 89 N C 0.318 175.938 175.510 0.183 0.000 1.170 89 N CA -0.042 53.152 53.050 0.240 0.000 0.828 89 N CB -0.050 38.566 38.487 0.215 0.000 1.034 89 N HN 0.258 nan 8.380 nan 0.000 0.475 90 N N 0.586 119.397 118.700 0.185 0.000 2.321 90 N HA 0.130 4.870 4.740 0.000 0.000 0.242 90 N C -0.605 174.950 175.510 0.076 0.000 1.141 90 N CA -0.193 52.922 53.050 0.109 0.000 0.864 90 N CB 0.399 38.938 38.487 0.086 0.000 1.100 90 N HN 0.031 nan 8.380 nan 0.000 0.510 91 K N -0.606 119.853 120.400 0.099 0.000 2.466 91 K HA 0.548 4.868 4.320 0.000 0.000 0.260 91 K C -0.955 175.684 176.600 0.066 0.000 1.011 91 K CA -0.435 55.893 56.287 0.068 0.000 0.871 91 K CB 1.610 34.158 32.500 0.080 0.000 1.404 91 K HN -0.080 nan 8.250 nan 0.000 0.450 92 T N 2.760 117.336 114.554 0.037 0.000 3.050 92 T HA 0.398 4.748 4.350 0.000 0.000 0.310 92 T C -2.461 172.240 174.700 0.003 0.000 0.978 92 T CA -1.098 61.011 62.100 0.015 0.000 1.013 92 T CB 1.577 70.447 68.868 0.003 0.000 1.000 92 T HN 0.262 nan 8.240 nan 0.000 0.447 93 P HA 0.280 nan 4.420 nan 0.000 0.272 93 P C -0.026 177.309 177.300 0.058 0.000 1.240 93 P CA -0.749 62.336 63.100 -0.024 0.000 0.791 93 P CB 0.513 32.179 31.700 -0.056 0.000 0.978 94 N N 0.019 118.767 118.700 0.080 0.000 2.407 94 N HA 0.018 4.758 4.740 0.000 0.000 0.250 94 N C 0.100 175.801 175.510 0.317 0.000 1.236 94 N CA 0.413 53.605 53.050 0.238 0.000 0.879 94 N CB 0.052 38.741 38.487 0.336 0.000 1.088 94 N HN 0.261 nan 8.380 nan 0.000 0.450 95 S N 1.779 117.670 115.700 0.318 0.000 2.537 95 S HA 0.346 4.816 4.470 0.000 0.000 0.275 95 S C 0.180 174.963 174.600 0.305 0.000 1.272 95 S CA -0.876 57.526 58.200 0.337 0.000 1.050 95 S CB 0.253 63.698 63.200 0.408 0.000 0.961 95 S HN 0.241 nan 8.310 nan 0.000 0.496 96 I N 4.372 125.066 120.570 0.207 0.000 2.471 96 I HA 0.185 4.355 4.170 0.000 0.000 0.286 96 I C 1.130 177.260 176.117 0.021 0.000 1.079 96 I CA 0.025 61.351 61.300 0.042 0.000 1.398 96 I CB 0.381 38.397 38.000 0.027 0.000 1.403 96 I HN 0.818 nan 8.210 nan 0.000 0.530 97 A N 5.511 128.152 122.820 -0.298 0.000 1.963 97 A HA 0.698 5.018 4.320 0.000 0.000 0.207 97 A C 0.853 178.260 177.584 -0.296 0.000 1.243 97 A CA 0.753 52.439 52.037 -0.584 0.000 0.728 97 A CB 0.288 18.472 19.000 -1.361 0.000 0.895 97 A HN 0.784 nan 8.150 nan 0.000 0.467 98 A N -1.106 121.570 122.820 -0.240 0.000 2.605 98 A HA 0.660 4.980 4.320 0.000 0.000 0.294 98 A C -1.231 176.281 177.584 -0.121 0.000 1.062 98 A CA -0.227 51.724 52.037 -0.143 0.000 0.682 98 A CB 0.596 19.514 19.000 -0.136 0.000 1.278 98 A HN 0.668 nan 8.150 nan 0.000 0.410 99 I N 0.720 121.245 120.570 -0.074 0.000 2.934 99 I HA 0.786 4.956 4.170 0.000 0.000 0.306 99 I C -0.324 175.769 176.117 -0.039 0.000 1.110 99 I CA -0.477 60.786 61.300 -0.062 0.000 1.019 99 I CB 2.395 40.377 38.000 -0.030 0.000 1.227 99 I HN 1.005 nan 8.210 nan 0.000 0.434 100 S N 5.773 121.452 115.700 -0.035 0.000 2.599 100 S HA 0.848 5.318 4.470 0.000 0.000 0.287 100 S C -0.946 173.649 174.600 -0.009 0.000 1.105 100 S CA -0.833 57.354 58.200 -0.022 0.000 0.899 100 S CB 2.216 65.400 63.200 -0.027 0.000 1.100 100 S HN 0.608 nan 8.310 nan 0.000 0.482 101 M N 1.431 121.030 119.600 -0.002 0.000 2.531 101 M HA 0.652 5.132 4.480 0.000 0.000 0.286 101 M C -1.512 174.790 176.300 0.003 0.000 1.232 101 M CA -0.390 54.914 55.300 0.007 0.000 0.877 101 M CB 2.891 35.501 32.600 0.016 0.000 1.726 101 M HN 0.962 nan 8.290 nan 0.000 0.463 102 K N 0.982 121.385 120.400 0.005 0.000 2.600 102 K HA 0.671 4.991 4.320 0.000 0.000 0.262 102 K C -1.209 175.393 176.600 0.004 0.000 0.935 102 K CA -0.851 55.437 56.287 0.002 0.000 0.866 102 K CB 1.054 33.553 32.500 -0.002 0.000 1.354 102 K HN 0.812 nan 8.250 nan 0.000 0.419 103 N N 0.000 118.702 118.700 0.003 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.052 53.050 0.004 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667