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 2o2l_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPXXXXXDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 P HA 0.328 nan 4.420 nan 0.000 0.272 2 P C -0.439 176.862 177.300 0.002 0.000 1.223 2 P CA 0.092 63.194 63.100 0.004 0.000 0.784 2 P CB 0.633 32.341 31.700 0.014 0.000 0.923 3 Q N -0.232 119.566 119.800 -0.003 0.000 2.179 3 Q HA 0.237 4.577 4.340 0.000 0.000 0.213 3 Q C 0.110 176.105 176.000 -0.009 0.000 0.833 3 Q CA -0.151 55.648 55.803 -0.005 0.000 0.990 3 Q CB 0.513 29.247 28.738 -0.006 0.000 1.132 3 Q HN 0.657 nan 8.270 nan 0.000 0.493 4 S N -1.678 114.015 115.700 -0.011 0.000 2.595 4 S HA 0.287 4.757 4.470 0.000 0.000 0.270 4 S C 0.196 174.783 174.600 -0.022 0.000 1.145 4 S CA -0.855 57.334 58.200 -0.017 0.000 0.825 4 S CB 0.527 63.716 63.200 -0.019 0.000 1.107 4 S HN 0.177 nan 8.310 nan 0.000 0.461 5 I N 1.236 121.787 120.570 -0.033 0.000 2.286 5 I HA -0.136 4.034 4.170 0.000 0.000 0.248 5 I C 2.044 178.133 176.117 -0.047 0.000 1.115 5 I CA 2.011 63.283 61.300 -0.048 0.000 1.392 5 I CB -0.323 37.639 38.000 -0.063 0.000 1.065 5 I HN 0.895 nan 8.210 nan 0.000 0.418 6 T N -0.030 114.500 114.554 -0.040 0.000 2.821 6 T HA -0.205 4.145 4.350 0.000 0.000 0.267 6 T C 1.717 176.402 174.700 -0.025 0.000 1.046 6 T CA 1.507 63.584 62.100 -0.038 0.000 1.139 6 T CB -0.172 68.675 68.868 -0.036 0.000 0.871 6 T HN 0.468 nan 8.240 nan 0.000 0.454 7 E N 0.521 120.710 120.200 -0.018 0.000 2.072 7 E HA -0.046 4.304 4.350 0.000 0.000 0.191 7 E C 2.172 178.775 176.600 0.005 0.000 0.985 7 E CA 0.608 57.002 56.400 -0.011 0.000 0.801 7 E CB -0.152 29.542 29.700 -0.010 0.000 0.750 7 E HN 0.379 nan 8.360 nan 0.000 0.452 8 L N 0.382 121.614 121.223 0.015 0.000 2.017 8 L HA -0.210 4.130 4.340 0.000 0.000 0.208 8 L C 2.635 179.576 176.870 0.118 0.000 1.073 8 L CA 1.550 56.428 54.840 0.064 0.000 0.745 8 L CB -0.348 41.733 42.059 0.037 0.000 0.894 8 L HN 0.358 nan 8.230 nan 0.000 0.432 9 C N -0.340 118.976 119.300 0.026 0.000 2.429 9 C HA -0.155 4.305 4.460 0.000 0.000 0.277 9 C C 3.327 178.351 174.990 0.055 0.000 1.262 9 C CA 1.284 60.303 59.018 0.003 0.000 1.733 9 C CB -0.973 26.724 27.740 -0.072 0.000 2.010 9 C HN 0.815 nan 8.230 nan 0.000 0.483 10 S N 0.093 115.803 115.700 0.018 0.000 2.500 10 S HA -0.128 4.343 4.470 0.000 0.000 0.239 10 S C 1.447 176.027 174.600 -0.034 0.000 0.989 10 S CA 1.548 59.744 58.200 -0.006 0.000 0.951 10 S CB -0.786 62.403 63.200 -0.019 0.000 0.759 10 S HN 0.812 nan 8.310 nan 0.000 0.523 11 E N -0.349 119.836 120.200 -0.026 0.000 2.347 11 E HA 0.048 4.398 4.350 0.000 0.000 0.196 11 E C -0.464 175.928 176.600 -0.348 0.000 1.008 11 E CA 0.477 56.764 56.400 -0.189 0.000 0.852 11 E CB 0.018 29.567 29.700 -0.251 0.000 0.783 11 E HN 0.696 nan 8.360 nan 0.000 0.505 12 Y N -0.188 120.047 120.300 -0.109 0.000 2.457 12 Y HA 0.225 4.775 4.550 0.001 0.000 0.333 12 Y C 0.765 176.608 175.900 -0.095 0.000 1.119 12 Y CA -1.071 56.989 58.100 -0.067 0.000 1.143 12 Y CB 0.920 39.415 38.460 0.059 0.000 1.230 12 Y HN -0.041 nan 8.280 nan 0.000 0.469 13 H N 1.941 121.180 119.070 0.281 0.000 2.551 13 H HA 0.134 4.690 4.556 0.000 0.000 0.358 13 H C 0.106 175.603 175.328 0.282 0.000 1.151 13 H CA -0.077 56.097 56.048 0.210 0.000 1.374 13 H CB 0.789 30.644 29.762 0.155 0.000 1.473 13 H HN 0.705 nan 8.280 nan 0.000 0.574 14 N N 0.466 119.377 118.700 0.352 0.000 2.725 14 N HA -0.167 4.574 4.740 0.000 0.000 0.249 14 N C -0.240 175.454 175.510 0.307 0.000 1.103 14 N CA 1.198 54.431 53.050 0.304 0.000 0.707 14 N CB -1.312 37.366 38.487 0.318 0.000 1.043 14 N HN 0.764 nan 8.380 nan 0.000 0.553 15 T N -2.315 112.348 114.554 0.183 0.000 2.932 15 T HA 0.677 5.027 4.350 0.000 0.000 0.289 15 T C -0.124 174.590 174.700 0.023 0.000 1.039 15 T CA -0.790 61.329 62.100 0.031 0.000 1.024 15 T CB 3.108 71.902 68.868 -0.123 0.000 1.090 15 T HN 0.312 nan 8.240 nan 0.000 0.496 16 Q N 1.083 120.879 119.800 -0.005 0.000 2.462 16 Q HA 0.560 4.900 4.340 0.000 0.000 0.285 16 Q C -1.602 174.366 176.000 -0.054 0.000 1.035 16 Q CA -1.217 54.564 55.803 -0.038 0.000 0.799 16 Q CB 1.662 30.365 28.738 -0.058 0.000 1.452 16 Q HN 0.587 nan 8.270 nan 0.000 0.404 17 I N 2.209 122.717 120.570 -0.102 0.000 2.395 17 I HA 0.277 4.447 4.170 0.000 0.000 0.289 17 I C -0.840 175.192 176.117 -0.142 0.000 1.023 17 I CA -0.438 60.809 61.300 -0.089 0.000 1.350 17 I CB 0.436 38.382 38.000 -0.090 0.000 1.409 17 I HN 0.665 nan 8.210 nan 0.000 0.507 18 Y N 3.608 123.856 120.300 -0.087 0.000 2.331 18 Y HA 0.228 4.778 4.550 0.000 0.000 0.338 18 Y C 0.686 176.522 175.900 -0.107 0.000 0.992 18 Y CA -0.415 57.650 58.100 -0.059 0.000 1.121 18 Y CB 1.629 40.083 38.460 -0.010 0.000 1.184 18 Y HN 0.423 nan 8.280 nan 0.000 0.469 19 T N 5.443 120.014 114.554 0.028 0.000 2.729 19 T HA 0.230 4.580 4.350 0.000 0.000 0.296 19 T C 1.097 175.778 174.700 -0.032 0.000 0.928 19 T CA -0.202 61.886 62.100 -0.020 0.000 1.045 19 T CB 0.510 69.360 68.868 -0.031 0.000 0.902 19 T HN 0.506 nan 8.240 nan 0.000 0.500 20 I N 2.233 122.731 120.570 -0.120 0.000 2.899 20 I HA 0.111 4.281 4.170 0.000 0.000 0.257 20 I C 1.343 177.354 176.117 -0.177 0.000 1.115 20 I CA 0.422 61.565 61.300 -0.263 0.000 1.451 20 I CB -0.910 36.777 38.000 -0.521 0.000 1.251 20 I HN 0.644 nan 8.210 nan 0.000 0.456 21 N N 2.668 121.298 118.700 -0.117 0.000 2.725 21 N HA -0.223 4.517 4.740 0.000 0.000 0.251 21 N C -0.719 174.772 175.510 -0.032 0.000 1.031 21 N CA 0.916 53.932 53.050 -0.057 0.000 0.720 21 N CB -0.826 37.639 38.487 -0.037 0.000 0.930 21 N HN 0.566 nan 8.380 nan 0.000 0.543 22 D N -1.156 119.230 120.400 -0.023 0.000 2.683 22 D HA 0.261 4.901 4.640 0.000 0.000 0.246 22 D C -0.877 175.523 176.300 0.167 0.000 1.238 22 D CA -0.529 53.509 54.000 0.062 0.000 0.759 22 D CB 0.752 41.600 40.800 0.079 0.000 1.349 22 D HN 0.348 nan 8.370 nan 0.000 0.426 23 K N 0.932 121.449 120.400 0.195 0.000 2.120 23 K HA 0.509 4.829 4.320 0.000 0.000 0.245 23 K C 0.138 176.964 176.600 0.376 0.000 1.024 23 K CA -0.623 55.800 56.287 0.226 0.000 0.906 23 K CB 0.787 33.349 32.500 0.103 0.000 1.051 23 K HN 0.364 nan 8.250 nan 0.000 0.491 24 I N 2.490 123.222 120.570 0.271 0.000 2.471 24 I HA -0.078 4.092 4.170 0.000 0.000 0.286 24 I C 1.211 177.397 176.117 0.116 0.000 1.079 24 I CA -0.386 60.933 61.300 0.032 0.000 1.398 24 I CB 0.884 38.934 38.000 0.084 0.000 1.403 24 I HN 0.653 nan 8.210 nan 0.000 0.530 25 L N 6.160 127.359 121.223 -0.040 0.000 2.023 25 L HA 0.026 4.367 4.340 0.000 0.000 0.205 25 L C 0.982 177.910 176.870 0.097 0.000 1.073 25 L CA 1.452 56.333 54.840 0.068 0.000 0.745 25 L CB -0.068 42.007 42.059 0.026 0.000 0.900 25 L HN 0.752 nan 8.230 nan 0.000 0.435 26 S N -2.155 113.493 115.700 -0.087 0.000 2.549 26 S HA 0.459 4.930 4.470 0.000 0.000 0.280 26 S C -1.196 173.213 174.600 -0.319 0.000 1.109 26 S CA -0.613 57.468 58.200 -0.198 0.000 0.905 26 S CB 1.349 64.462 63.200 -0.145 0.000 1.081 26 S HN 0.200 nan 8.310 nan 0.000 0.477 27 Y N 1.454 121.356 120.300 -0.662 0.000 2.338 27 Y HA 0.634 5.184 4.550 0.000 0.000 0.333 27 Y C -0.910 174.786 175.900 -0.339 0.000 0.968 27 Y CA -0.169 57.610 58.100 -0.536 0.000 1.123 27 Y CB 1.944 39.932 38.460 -0.787 0.000 1.165 27 Y HN 0.855 nan 8.280 nan 0.000 0.452 28 T N 6.344 120.446 114.554 -0.754 0.000 2.863 28 T HA 0.361 4.712 4.350 0.000 0.000 0.285 28 T C -1.486 172.770 174.700 -0.739 0.000 1.009 28 T CA -0.823 60.926 62.100 -0.584 0.000 0.989 28 T CB 1.558 70.236 68.868 -0.317 0.000 1.004 28 T HN 0.700 nan 8.240 nan 0.000 0.455 29 E N 1.439 121.349 120.200 -0.483 0.000 2.275 29 E HA 0.543 4.893 4.350 0.000 0.000 0.270 29 E C -1.497 175.015 176.600 -0.148 0.000 0.882 29 E CA -0.602 55.606 56.400 -0.320 0.000 0.758 29 E CB 1.646 31.218 29.700 -0.214 0.000 1.195 29 E HN 0.538 nan 8.360 nan 0.000 0.419 30 S N 4.117 119.753 115.700 -0.108 0.000 2.521 30 S HA 0.431 4.901 4.470 0.000 0.000 0.295 30 S C 0.077 174.653 174.600 -0.040 0.000 1.098 30 S CA -0.663 57.497 58.200 -0.067 0.000 0.999 30 S CB 0.978 64.137 63.200 -0.069 0.000 1.034 30 S HN 0.663 nan 8.310 nan 0.000 0.483 31 M N 3.373 122.957 119.600 -0.027 0.000 2.496 31 M HA 0.601 5.082 4.480 0.000 0.000 0.330 31 M C 0.343 176.633 176.300 -0.016 0.000 1.133 31 M CA -0.605 54.686 55.300 -0.015 0.000 0.964 31 M CB 0.364 32.960 32.600 -0.007 0.000 1.401 31 M HN 0.480 nan 8.290 nan 0.000 0.520 32 A N 1.632 124.440 122.820 -0.021 0.000 2.477 32 A HA 0.589 4.910 4.320 0.000 0.000 0.246 32 A C 0.856 178.430 177.584 -0.017 0.000 1.078 32 A CA 0.048 52.073 52.037 -0.019 0.000 0.770 32 A CB -0.222 18.764 19.000 -0.023 0.000 1.011 32 A HN 0.625 nan 8.150 nan 0.000 0.494 33 G N 1.399 110.191 108.800 -0.014 0.000 2.272 33 G HA2 0.375 4.335 3.960 0.000 0.000 0.247 33 G HA3 0.375 4.335 3.960 0.000 0.000 0.247 33 G C 0.492 175.384 174.900 -0.014 0.000 1.272 33 G CA 0.150 45.243 45.100 -0.012 0.000 0.921 33 G HN 0.956 nan 8.290 nan 0.000 0.495 34 K N 0.641 121.033 120.400 -0.013 0.000 3.500 34 K HA -0.150 4.170 4.320 0.000 0.000 0.313 34 K C 0.712 177.302 176.600 -0.018 0.000 1.338 34 K CA 1.162 57.440 56.287 -0.015 0.000 0.963 34 K CB -1.054 31.437 32.500 -0.015 0.000 1.267 34 K HN 0.626 nan 8.250 nan 0.000 0.448 35 R N 0.693 121.181 120.500 -0.020 0.000 2.688 35 R HA 0.120 4.460 4.340 0.000 0.000 0.396 35 R C -0.730 175.553 176.300 -0.028 0.000 1.081 35 R CA -0.270 55.815 56.100 -0.025 0.000 1.093 35 R CB 0.420 30.702 30.300 -0.029 0.000 1.338 35 R HN 0.146 nan 8.270 nan 0.000 0.613 36 E N 2.482 122.669 120.200 -0.021 0.000 1.775 36 E HA 0.140 4.490 4.350 0.000 0.000 0.266 36 E C 0.612 177.201 176.600 -0.019 0.000 1.191 36 E CA 0.180 56.569 56.400 -0.018 0.000 1.048 36 E CB 0.146 29.840 29.700 -0.010 0.000 1.081 36 E HN 0.300 nan 8.360 nan 0.000 0.434 37 M N -1.264 118.315 119.600 -0.034 0.000 2.664 37 M HA 0.694 5.174 4.480 0.000 0.000 0.279 37 M C -1.247 175.010 176.300 -0.072 0.000 1.275 37 M CA -1.276 54.003 55.300 -0.036 0.000 0.829 37 M CB 1.708 34.287 32.600 -0.035 0.000 1.727 37 M HN -0.058 nan 8.290 nan 0.000 0.459 38 V N 1.990 121.863 119.914 -0.070 0.000 2.628 38 V HA 0.639 4.759 4.120 0.000 0.000 0.306 38 V C -0.744 175.272 176.094 -0.130 0.000 1.045 38 V CA -0.560 61.651 62.300 -0.149 0.000 0.905 38 V CB 2.141 33.914 31.823 -0.083 0.000 0.997 38 V HN 0.749 nan 8.190 nan 0.000 0.436 39 I N 5.785 126.220 120.570 -0.225 0.000 2.466 39 I HA 0.563 4.733 4.170 0.000 0.000 0.289 39 I C -0.417 175.586 176.117 -0.191 0.000 1.026 39 I CA -0.457 60.750 61.300 -0.155 0.000 1.078 39 I CB 1.759 39.666 38.000 -0.155 0.000 1.249 39 I HN 0.583 nan 8.210 nan 0.000 0.429 40 I N 1.764 122.284 120.570 -0.083 0.000 2.797 40 I HA 0.784 4.954 4.170 0.000 0.000 0.307 40 I C -0.701 175.315 176.117 -0.169 0.000 1.033 40 I CA -0.298 60.923 61.300 -0.131 0.000 1.071 40 I CB 2.467 40.422 38.000 -0.076 0.000 1.255 40 I HN 0.376 nan 8.210 nan 0.000 0.445 41 T N 3.410 117.755 114.554 -0.347 0.000 2.916 41 T HA 0.680 5.031 4.350 0.000 0.000 0.305 41 T C -1.290 173.100 174.700 -0.517 0.000 1.119 41 T CA -0.251 61.676 62.100 -0.288 0.000 1.008 41 T CB 1.318 70.082 68.868 -0.173 0.000 1.129 41 T HN 0.443 nan 8.240 nan 0.000 0.480 42 F N 1.346 121.323 119.950 0.045 0.000 2.593 42 F HA 0.438 4.965 4.527 -0.000 0.000 0.320 42 F C 1.396 177.220 175.800 0.040 0.000 1.060 42 F CA -1.170 56.872 58.000 0.069 0.000 0.940 42 F CB 1.699 40.761 39.000 0.103 0.000 1.268 42 F HN 0.573 nan 8.300 nan 0.000 0.475 43 K N -1.086 119.466 120.400 0.254 0.000 2.439 43 K HA -0.065 4.255 4.320 0.000 0.000 0.197 43 K C 1.384 178.059 176.600 0.125 0.000 1.041 43 K CA 1.496 57.869 56.287 0.143 0.000 0.970 43 K CB -0.248 32.323 32.500 0.118 0.000 0.773 43 K HN 0.569 nan 8.250 nan 0.000 0.479 44 S N 0.027 115.824 115.700 0.162 0.000 2.469 44 S HA 0.010 4.480 4.470 0.000 0.000 0.238 44 S C 1.667 176.316 174.600 0.082 0.000 0.998 44 S CA 0.633 58.900 58.200 0.111 0.000 0.957 44 S CB -0.582 62.684 63.200 0.111 0.000 0.764 44 S HN 0.708 nan 8.310 nan 0.000 0.514 45 G N 0.418 109.266 108.800 0.080 0.000 2.176 45 G HA2 -0.049 3.912 3.960 0.000 0.000 0.232 45 G HA3 -0.049 3.912 3.960 0.000 0.000 0.232 45 G C 0.173 175.059 174.900 -0.023 0.000 0.986 45 G CA -0.090 45.025 45.100 0.025 0.000 0.643 45 G HN 1.341 nan 8.290 nan 0.000 0.522 46 A N 0.472 123.295 122.820 0.005 0.000 2.409 46 A HA 0.692 5.012 4.320 0.000 0.000 0.262 46 A C 0.492 177.907 177.584 -0.282 0.000 1.113 46 A CA 1.147 53.069 52.037 -0.192 0.000 0.790 46 A CB 0.481 19.424 19.000 -0.096 0.000 1.046 46 A HN 0.731 nan 8.150 nan 0.000 0.496 47 T N 2.522 116.727 114.554 -0.582 0.000 2.829 47 T HA 0.679 5.029 4.350 0.000 0.000 0.280 47 T C -1.001 173.221 174.700 -0.796 0.000 0.999 47 T CA 0.080 61.891 62.100 -0.483 0.000 0.983 47 T CB 0.486 69.192 68.868 -0.271 0.000 0.968 47 T HN 0.380 nan 8.240 nan 0.000 0.446 48 F N 1.507 121.443 119.950 -0.024 0.000 2.599 48 F HA 0.556 5.083 4.527 0.000 0.000 0.311 48 F C 0.050 175.840 175.800 -0.018 0.000 1.076 48 F CA -1.083 56.911 58.000 -0.011 0.000 0.937 48 F CB 2.063 41.082 39.000 0.032 0.000 1.282 48 F HN 0.487 nan 8.300 nan 0.000 0.460 49 Q N 0.226 120.152 119.800 0.210 0.000 2.387 49 Q HA 0.824 5.164 4.340 0.000 0.000 0.273 49 Q C -1.966 174.111 176.000 0.128 0.000 1.089 49 Q CA -1.131 54.737 55.803 0.109 0.000 0.824 49 Q CB 2.550 31.325 28.738 0.062 0.000 1.367 49 Q HN 0.421 nan 8.270 nan 0.000 0.443 50 V N 2.170 122.132 119.914 0.080 0.000 2.350 50 V HA 0.181 4.301 4.120 0.000 0.000 0.276 50 V C -0.077 176.052 176.094 0.058 0.000 1.028 50 V CA -0.531 61.820 62.300 0.086 0.000 0.860 50 V CB 0.845 32.712 31.823 0.072 0.000 0.990 50 V HN 0.775 nan 8.190 nan 0.000 0.453 51 E N 2.685 122.926 120.200 0.068 0.000 2.418 51 E HA 0.158 4.508 4.350 0.000 0.000 0.261 51 E C -0.212 176.395 176.600 0.011 0.000 1.070 51 E CA -0.411 56.007 56.400 0.029 0.000 0.931 51 E CB 0.886 30.591 29.700 0.007 0.000 0.954 51 E HN 0.479 nan 8.360 nan 0.000 0.439 52 V N 4.184 124.096 119.914 -0.003 0.000 2.752 52 V HA -0.076 4.045 4.120 0.000 0.000 0.306 52 V C -1.637 174.450 176.094 -0.012 0.000 1.099 52 V CA -0.625 61.669 62.300 -0.009 0.000 1.240 52 V CB -0.354 31.460 31.823 -0.015 0.000 0.887 52 V HN 0.677 nan 8.190 nan 0.000 0.499 60 S N -0.015 115.701 115.700 0.028 0.000 2.496 60 S HA 0.002 4.472 4.470 0.000 0.000 0.224 60 S C 1.701 176.324 174.600 0.038 0.000 0.996 60 S CA 0.553 58.772 58.200 0.031 0.000 0.927 60 S CB 0.148 63.368 63.200 0.034 0.000 0.774 60 S HN 0.125 nan 8.310 nan 0.000 0.524 61 Q N 0.821 120.646 119.800 0.041 0.000 2.224 61 Q HA -0.038 4.302 4.340 0.000 0.000 0.203 61 Q C 1.669 177.692 176.000 0.038 0.000 0.970 61 Q CA 0.834 56.665 55.803 0.047 0.000 0.865 61 Q CB -0.011 28.756 28.738 0.049 0.000 0.922 61 Q HN 0.452 nan 8.270 nan 0.000 0.445 62 K N 0.946 121.363 120.400 0.028 0.000 2.009 62 K HA -0.141 4.179 4.320 0.000 0.000 0.210 62 K C 1.876 178.492 176.600 0.027 0.000 1.049 62 K CA 1.222 57.523 56.287 0.024 0.000 0.929 62 K CB -0.248 32.262 32.500 0.018 0.000 0.714 62 K HN 0.177 nan 8.250 nan 0.000 0.440 63 K N 0.560 120.976 120.400 0.027 0.000 2.097 63 K HA -0.072 4.248 4.320 0.000 0.000 0.206 63 K C 2.213 178.831 176.600 0.031 0.000 1.049 63 K CA 1.213 57.516 56.287 0.026 0.000 0.933 63 K CB -0.150 32.364 32.500 0.024 0.000 0.717 63 K HN 0.138 nan 8.250 nan 0.000 0.442 64 A N 1.421 124.262 122.820 0.036 0.000 1.930 64 A HA -0.115 4.206 4.320 0.000 0.000 0.217 64 A C 2.098 179.709 177.584 0.046 0.000 1.175 64 A CA 1.084 53.146 52.037 0.041 0.000 0.627 64 A CB -0.473 18.556 19.000 0.048 0.000 0.815 64 A HN 0.149 nan 8.150 nan 0.000 0.443 65 I N -0.184 120.415 120.570 0.049 0.000 2.142 65 I HA -0.238 3.932 4.170 0.000 0.000 0.240 65 I C 2.449 178.594 176.117 0.047 0.000 1.078 65 I CA 1.377 62.708 61.300 0.052 0.000 1.343 65 I CB -0.327 37.700 38.000 0.044 0.000 1.046 65 I HN 0.267 nan 8.210 nan 0.000 0.405 66 E N 0.507 120.730 120.200 0.039 0.000 2.077 66 E HA -0.254 4.097 4.350 0.000 0.000 0.193 66 E C 2.141 178.765 176.600 0.040 0.000 0.989 66 E CA 1.060 57.483 56.400 0.038 0.000 0.800 66 E CB -0.468 29.250 29.700 0.031 0.000 0.746 66 E HN 0.441 nan 8.360 nan 0.000 0.452 67 R N 0.167 120.688 120.500 0.036 0.000 2.083 67 R HA -0.157 4.184 4.340 0.000 0.000 0.237 67 R C 2.344 178.667 176.300 0.038 0.000 1.137 67 R CA 1.766 57.885 56.100 0.033 0.000 0.951 67 R CB -0.220 30.096 30.300 0.027 0.000 0.851 67 R HN 0.069 nan 8.270 nan 0.000 0.434 68 M N 1.340 120.966 119.600 0.043 0.000 2.080 68 M HA -0.169 4.311 4.480 0.000 0.000 0.260 68 M C 1.713 178.053 176.300 0.068 0.000 1.068 68 M CA 1.887 57.217 55.300 0.049 0.000 1.109 68 M CB -0.123 32.509 32.600 0.052 0.000 1.342 68 M HN 0.039 nan 8.290 nan 0.000 0.405 69 K N -0.300 120.146 120.400 0.077 0.000 2.103 69 K HA -0.178 4.142 4.320 0.000 0.000 0.207 69 K C 1.660 178.327 176.600 0.112 0.000 1.048 69 K CA 1.566 57.919 56.287 0.110 0.000 0.930 69 K CB -0.409 32.148 32.500 0.096 0.000 0.716 69 K HN 0.385 nan 8.250 nan 0.000 0.444 70 D N 0.117 120.558 120.400 0.069 0.000 2.104 70 D HA -0.123 4.517 4.640 0.000 0.000 0.194 70 D C 1.880 178.197 176.300 0.029 0.000 0.994 70 D CA 1.386 55.411 54.000 0.043 0.000 0.830 70 D CB -0.436 40.382 40.800 0.030 0.000 0.959 70 D HN 0.111 nan 8.370 nan 0.000 0.452 71 T N 0.843 115.419 114.554 0.036 0.000 2.746 71 T HA -0.056 4.294 4.350 0.000 0.000 0.267 71 T C 2.164 176.888 174.700 0.041 0.000 1.039 71 T CA 0.568 62.686 62.100 0.030 0.000 1.142 71 T CB -0.231 68.655 68.868 0.030 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.402 121.671 121.223 0.076 0.000 2.093 72 L HA -0.027 4.313 4.340 0.000 0.000 0.208 72 L C 2.821 179.712 176.870 0.036 0.000 1.085 72 L CA 1.189 56.098 54.840 0.114 0.000 0.755 72 L CB -0.496 41.681 42.059 0.196 0.000 0.904 72 L HN 0.159 nan 8.230 nan 0.000 0.435 73 R N 0.534 120.994 120.500 -0.066 0.000 2.070 73 R HA -0.209 4.131 4.340 0.000 0.000 0.233 73 R C 2.320 178.498 176.300 -0.204 0.000 1.137 73 R CA 1.802 57.658 56.100 -0.407 0.000 0.945 73 R CB -0.289 29.825 30.300 -0.309 0.000 0.845 73 R HN 0.178 nan 8.270 nan 0.000 0.430 74 I N 0.868 121.383 120.570 -0.092 0.000 2.394 74 I HA -0.169 4.001 4.170 0.000 0.000 0.251 74 I C 1.610 177.701 176.117 -0.042 0.000 1.136 74 I CA 1.691 62.955 61.300 -0.060 0.000 1.425 74 I CB -0.238 37.742 38.000 -0.034 0.000 1.079 74 I HN 0.190 nan 8.210 nan 0.000 0.425 75 T N -0.408 114.140 114.554 -0.010 0.000 2.777 75 T HA -0.224 4.126 4.350 0.000 0.000 0.266 75 T C 1.719 176.429 174.700 0.017 0.000 1.040 75 T CA 1.889 63.999 62.100 0.017 0.000 1.141 75 T CB -0.536 68.367 68.868 0.059 0.000 0.868 75 T HN 0.498 nan 8.240 nan 0.000 0.444 76 Y N 1.782 122.031 120.300 -0.086 0.000 2.163 76 Y HA -0.020 4.530 4.550 0.001 0.000 0.288 76 Y C 1.947 177.793 175.900 -0.091 0.000 1.136 76 Y CA 1.069 59.116 58.100 -0.089 0.000 1.147 76 Y CB -0.554 37.817 38.460 -0.148 0.000 0.987 76 Y HN 0.106 nan 8.280 nan 0.000 0.509 77 L N -0.235 120.867 121.223 -0.202 0.000 2.083 77 L HA -0.186 4.154 4.340 0.000 0.000 0.209 77 L C 2.318 179.054 176.870 -0.223 0.000 1.083 77 L CA 1.940 56.635 54.840 -0.242 0.000 0.752 77 L CB -0.877 41.121 42.059 -0.102 0.000 0.899 77 L HN 0.413 nan 8.230 nan 0.000 0.433 78 T N -4.486 109.975 114.554 -0.155 0.000 3.107 78 T HA 0.058 4.408 4.350 0.000 0.000 0.249 78 T C 0.653 175.283 174.700 -0.116 0.000 1.096 78 T CA -0.139 61.894 62.100 -0.112 0.000 1.012 78 T CB -0.068 68.761 68.868 -0.066 0.000 0.977 78 T HN 0.387 nan 8.240 nan 0.000 0.527 79 E N 0.857 120.956 120.200 -0.167 0.000 2.586 79 E HA -0.146 4.204 4.350 0.000 0.000 0.259 79 E C -0.759 175.815 176.600 -0.043 0.000 1.107 79 E CA 0.443 56.769 56.400 -0.123 0.000 0.754 79 E CB -2.317 27.314 29.700 -0.115 0.000 1.335 79 E HN 0.541 nan 8.360 nan 0.000 0.411 80 T N 1.168 115.707 114.554 -0.024 0.000 2.870 80 T HA 0.100 4.450 4.350 0.000 0.000 0.300 80 T C 0.464 175.187 174.700 0.039 0.000 0.989 80 T CA -0.084 62.019 62.100 0.005 0.000 1.139 80 T CB 0.973 69.844 68.868 0.005 0.000 0.920 80 T HN 0.133 nan 8.240 nan 0.000 0.537 81 K N 4.151 124.571 120.400 0.033 0.000 2.383 81 K HA 0.214 4.534 4.320 0.000 0.000 0.286 81 K C -0.192 176.432 176.600 0.040 0.000 1.051 81 K CA -0.258 56.055 56.287 0.044 0.000 0.974 81 K CB 0.140 32.653 32.500 0.023 0.000 0.968 81 K HN 0.535 nan 8.250 nan 0.000 0.475 82 I N 4.134 124.740 120.570 0.060 0.000 2.474 82 I HA -0.019 4.151 4.170 0.000 0.000 0.287 82 I C 1.008 177.107 176.117 -0.030 0.000 1.048 82 I CA -0.191 61.124 61.300 0.024 0.000 1.383 82 I CB 1.362 39.397 38.000 0.059 0.000 1.412 82 I HN 0.830 nan 8.210 nan 0.000 0.531 83 D N 5.703 126.081 120.400 -0.037 0.000 2.165 83 D HA 0.042 4.682 4.640 0.000 0.000 0.213 83 D C 0.203 176.459 176.300 -0.072 0.000 0.983 83 D CA 1.386 55.358 54.000 -0.047 0.000 0.881 83 D CB 0.498 41.277 40.800 -0.035 0.000 1.028 83 D HN 0.427 nan 8.370 nan 0.000 0.457 84 K N -0.583 119.772 120.400 -0.076 0.000 2.444 84 K HA 0.593 4.913 4.320 0.000 0.000 0.252 84 K C -1.140 175.384 176.600 -0.126 0.000 0.993 84 K CA -0.837 55.394 56.287 -0.093 0.000 0.847 84 K CB 2.560 35.015 32.500 -0.074 0.000 1.340 84 K HN 0.038 nan 8.250 nan 0.000 0.446 85 L N 1.162 122.290 121.223 -0.158 0.000 2.381 85 L HA 0.402 4.743 4.340 0.000 0.000 0.274 85 L C -0.851 175.911 176.870 -0.180 0.000 0.988 85 L CA -1.001 53.700 54.840 -0.231 0.000 0.824 85 L CB 1.946 43.721 42.059 -0.473 0.000 1.263 85 L HN 0.688 nan 8.230 nan 0.000 0.410 86 C N 5.496 124.670 119.300 -0.209 0.000 2.303 86 C HA 0.688 5.148 4.460 0.000 0.000 0.341 86 C C 0.233 175.030 174.990 -0.322 0.000 1.244 86 C CA -0.451 58.425 59.018 -0.237 0.000 1.765 86 C CB -0.211 27.359 27.740 -0.283 0.000 2.379 86 C HN 0.586 nan 8.230 nan 0.000 0.530 87 V N 5.041 124.827 119.914 -0.214 0.000 2.914 87 V HA 0.696 4.816 4.120 0.000 0.000 0.314 87 V C -0.759 175.271 176.094 -0.107 0.000 1.084 87 V CA -0.898 61.318 62.300 -0.141 0.000 0.963 87 V CB 1.672 33.564 31.823 0.115 0.000 1.025 87 V HN 0.895 nan 8.190 nan 0.000 0.432 88 W N 3.821 125.168 121.300 0.079 0.000 2.345 88 W HA 0.356 5.016 4.660 0.001 0.000 0.308 88 W C 0.453 177.046 176.519 0.123 0.000 1.273 88 W CA -0.152 57.243 57.345 0.084 0.000 1.243 88 W CB 1.265 30.756 29.460 0.053 0.000 1.260 88 W HN 1.000 nan 8.180 nan 0.000 0.509 89 N N 1.670 120.563 118.700 0.321 0.000 2.273 89 N HA -0.120 4.620 4.740 0.000 0.000 0.231 89 N C 0.198 175.822 175.510 0.191 0.000 1.134 89 N CA -0.080 53.119 53.050 0.249 0.000 0.856 89 N CB -0.589 38.035 38.487 0.228 0.000 1.068 89 N HN 0.301 nan 8.380 nan 0.000 0.510 90 N N 0.220 119.036 118.700 0.194 0.000 2.251 90 N HA 0.059 4.799 4.740 0.000 0.000 0.217 90 N C -0.571 174.995 175.510 0.094 0.000 1.124 90 N CA -0.071 53.054 53.050 0.124 0.000 0.843 90 N CB 0.478 39.030 38.487 0.108 0.000 1.024 90 N HN 0.041 nan 8.380 nan 0.000 0.501 91 K N -0.032 120.438 120.400 0.117 0.000 2.395 91 K HA 0.446 4.766 4.320 0.000 0.000 0.247 91 K C -0.923 175.723 176.600 0.076 0.000 0.973 91 K CA -0.457 55.880 56.287 0.084 0.000 0.828 91 K CB 1.993 34.553 32.500 0.099 0.000 1.272 91 K HN -0.119 nan 8.250 nan 0.000 0.439 92 T N 3.413 117.993 114.554 0.042 0.000 2.906 92 T HA 0.343 4.693 4.350 0.000 0.000 0.302 92 T C -2.241 172.461 174.700 0.003 0.000 1.002 92 T CA -1.181 60.930 62.100 0.018 0.000 0.988 92 T CB 1.463 70.336 68.868 0.007 0.000 0.972 92 T HN 0.394 nan 8.240 nan 0.000 0.447 93 P HA 0.276 nan 4.420 nan 0.000 0.276 93 P C -0.303 177.030 177.300 0.054 0.000 1.261 93 P CA -0.718 62.367 63.100 -0.025 0.000 0.800 93 P CB 0.708 32.356 31.700 -0.086 0.000 1.066 94 N N -0.469 118.274 118.700 0.072 0.000 2.412 94 N HA 0.107 4.847 4.740 0.000 0.000 0.254 94 N C 0.213 175.921 175.510 0.330 0.000 1.232 94 N CA 0.125 53.317 53.050 0.236 0.000 0.880 94 N CB 0.204 38.888 38.487 0.327 0.000 1.076 94 N HN 0.344 nan 8.380 nan 0.000 0.458 95 S N 2.559 118.458 115.700 0.332 0.000 2.508 95 S HA 0.362 4.832 4.470 0.000 0.000 0.284 95 S C -0.134 174.672 174.600 0.342 0.000 1.192 95 S CA -0.871 57.534 58.200 0.341 0.000 1.070 95 S CB 0.409 63.826 63.200 0.361 0.000 1.004 95 S HN 0.332 nan 8.310 nan 0.000 0.493 96 I N 4.501 125.201 120.570 0.215 0.000 2.416 96 I HA 0.270 4.441 4.170 0.000 0.000 0.288 96 I C 1.101 177.200 176.117 -0.029 0.000 1.051 96 I CA -0.298 61.015 61.300 0.021 0.000 1.375 96 I CB 1.281 39.277 38.000 -0.007 0.000 1.407 96 I HN 0.882 nan 8.210 nan 0.000 0.516 97 A N 5.343 127.913 122.820 -0.418 0.000 2.035 97 A HA 0.714 5.034 4.320 0.000 0.000 0.208 97 A C 0.788 178.151 177.584 -0.367 0.000 1.206 97 A CA 0.634 52.255 52.037 -0.693 0.000 0.773 97 A CB 0.316 18.314 19.000 -1.670 0.000 0.878 97 A HN 0.749 nan 8.150 nan 0.000 0.469 98 A N -1.068 121.570 122.820 -0.303 0.000 2.612 98 A HA 0.685 5.005 4.320 0.000 0.000 0.293 98 A C -1.367 176.124 177.584 -0.154 0.000 1.075 98 A CA -0.264 51.661 52.037 -0.188 0.000 0.680 98 A CB 0.697 19.587 19.000 -0.184 0.000 1.279 98 A HN 0.561 nan 8.150 nan 0.000 0.411 99 I N 0.998 121.508 120.570 -0.100 0.000 2.647 99 I HA 0.693 4.864 4.170 0.000 0.000 0.295 99 I C -0.285 175.798 176.117 -0.057 0.000 1.078 99 I CA -0.331 60.921 61.300 -0.079 0.000 1.048 99 I CB 2.289 40.263 38.000 -0.044 0.000 1.239 99 I HN 0.938 nan 8.210 nan 0.000 0.421 100 S N 7.072 122.740 115.700 -0.054 0.000 2.548 100 S HA 0.823 5.293 4.470 0.000 0.000 0.286 100 S C -0.919 173.664 174.600 -0.028 0.000 1.098 100 S CA -0.845 57.332 58.200 -0.039 0.000 0.930 100 S CB 2.085 65.259 63.200 -0.044 0.000 1.070 100 S HN 0.604 nan 8.310 nan 0.000 0.480 101 M N 1.607 121.197 119.600 -0.018 0.000 2.484 101 M HA 0.637 5.117 4.480 0.000 0.000 0.289 101 M C -1.091 175.203 176.300 -0.010 0.000 1.206 101 M CA -0.336 54.959 55.300 -0.009 0.000 0.892 101 M CB 2.636 35.236 32.600 0.000 0.000 1.712 101 M HN 0.949 nan 8.290 nan 0.000 0.462 102 E N 1.880 122.075 120.200 -0.008 0.000 2.451 102 E HA 0.329 4.679 4.350 0.000 0.000 0.295 102 E C -2.070 174.526 176.600 -0.006 0.000 0.966 102 E CA -0.548 55.847 56.400 -0.009 0.000 0.808 102 E CB 2.680 32.372 29.700 -0.012 0.000 1.242 102 E HN 0.656 nan 8.360 nan 0.000 0.412 103 K N 0.000 120.397 120.400 -0.005 0.000 2.780 103 K HA 0.000 4.320 4.320 0.000 0.000 0.191 103 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 103 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543