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 2r1j_1_R DATA FIRST_RESID 3 DATA SEQUENCE TQLMGERIRA RRKKLKIRQA ALGKMVGVSN VAISQWERSE TEPNGENLLA DATA SEQUENCE LSKALQCSPD YLLKGD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.692 174.700 -0.014 0.000 1.109 3 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 3 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 4 Q N 2.243 122.031 119.800 -0.019 0.000 2.296 4 Q HA 0.512 4.852 4.340 -0.000 0.000 0.262 4 Q C -0.547 175.429 176.000 -0.040 0.000 0.981 4 Q CA -0.149 55.639 55.803 -0.025 0.000 0.905 4 Q CB 0.515 29.236 28.738 -0.028 0.000 1.186 4 Q HN 0.479 nan 8.270 nan 0.000 0.399 5 L N 4.000 125.204 121.223 -0.033 0.000 2.399 5 L HA 0.193 4.533 4.340 -0.000 0.000 0.265 5 L C 1.508 178.344 176.870 -0.058 0.000 1.089 5 L CA -0.338 54.479 54.840 -0.039 0.000 0.802 5 L CB 0.629 42.678 42.059 -0.017 0.000 1.180 5 L HN 0.854 nan 8.230 nan 0.000 0.454 6 M N 1.134 120.691 119.600 -0.071 0.000 2.149 6 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 6 M C 1.799 178.071 176.300 -0.046 0.000 1.064 6 M CA 2.424 57.667 55.300 -0.095 0.000 1.102 6 M CB -0.323 32.213 32.600 -0.107 0.000 1.369 6 M HN 0.856 nan 8.290 nan 0.000 0.408 7 G N 0.112 108.909 108.800 -0.005 0.000 2.469 7 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 7 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 7 G C 1.251 176.174 174.900 0.039 0.000 1.150 7 G CA 1.249 46.376 45.100 0.044 0.000 0.763 7 G HN 0.651 nan 8.290 nan 0.000 0.561 8 E N -0.062 120.147 120.200 0.015 0.000 2.106 8 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 8 E C 2.762 179.378 176.600 0.027 0.000 0.984 8 E CA 0.408 56.819 56.400 0.020 0.000 0.806 8 E CB -0.077 29.628 29.700 0.009 0.000 0.750 8 E HN 0.352 nan 8.360 nan 0.000 0.458 9 R N 0.393 120.892 120.500 -0.002 0.000 2.092 9 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 9 R C 2.383 178.730 176.300 0.079 0.000 1.119 9 R CA 0.916 57.027 56.100 0.019 0.000 0.970 9 R CB -0.211 29.994 30.300 -0.159 0.000 0.864 9 R HN 0.191 nan 8.270 nan 0.000 0.440 10 I N 0.249 120.853 120.570 0.058 0.000 2.179 10 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 10 I C 2.766 178.943 176.117 0.101 0.000 1.088 10 I CA 1.283 62.641 61.300 0.096 0.000 1.357 10 I CB -0.274 37.800 38.000 0.123 0.000 1.051 10 I HN 0.146 nan 8.210 nan 0.000 0.409 11 R N 1.190 121.740 120.500 0.084 0.000 2.081 11 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 11 R C 2.377 178.716 176.300 0.065 0.000 1.131 11 R CA 1.558 57.700 56.100 0.070 0.000 0.960 11 R CB -0.253 30.081 30.300 0.056 0.000 0.856 11 R HN 0.351 nan 8.270 nan 0.000 0.436 12 A N 1.182 124.044 122.820 0.070 0.000 1.902 12 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 12 A C 2.078 179.705 177.584 0.072 0.000 1.181 12 A CA 1.206 53.285 52.037 0.069 0.000 0.623 12 A CB -0.392 18.658 19.000 0.083 0.000 0.818 12 A HN 0.227 nan 8.150 nan 0.000 0.443 13 R N -0.588 119.968 120.500 0.095 0.000 2.092 13 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 13 R C 2.293 178.630 176.300 0.062 0.000 1.119 13 R CA 1.481 57.630 56.100 0.082 0.000 0.970 13 R CB -0.755 29.613 30.300 0.112 0.000 0.864 13 R HN 0.717 nan 8.270 nan 0.000 0.440 14 R N 1.094 121.634 120.500 0.067 0.000 2.075 14 R HA -0.076 4.263 4.340 -0.000 0.000 0.232 14 R C 1.775 178.099 176.300 0.040 0.000 1.126 14 R CA 1.219 57.352 56.100 0.055 0.000 0.963 14 R CB 0.073 30.409 30.300 0.059 0.000 0.858 14 R HN -0.077 nan 8.270 nan 0.000 0.435 15 K N 0.819 121.242 120.400 0.039 0.000 2.147 15 K HA -0.165 4.154 4.320 -0.000 0.000 0.205 15 K C 1.930 178.545 176.600 0.024 0.000 1.049 15 K CA 1.193 57.497 56.287 0.029 0.000 0.936 15 K CB -0.148 32.370 32.500 0.029 0.000 0.722 15 K HN 0.054 nan 8.250 nan 0.000 0.446 16 K N 1.364 121.780 120.400 0.026 0.000 2.147 16 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 16 K C 1.920 178.529 176.600 0.014 0.000 1.049 16 K CA 0.874 57.171 56.287 0.017 0.000 0.936 16 K CB -0.143 32.366 32.500 0.015 0.000 0.722 16 K HN 0.058 nan 8.250 nan 0.000 0.446 17 L N 0.256 121.490 121.223 0.019 0.000 2.313 17 L HA 0.047 4.387 4.340 -0.000 0.000 0.214 17 L C 0.404 177.282 176.870 0.014 0.000 1.119 17 L CA 0.462 55.312 54.840 0.017 0.000 0.809 17 L CB -0.215 41.857 42.059 0.022 0.000 0.933 17 L HN 0.205 nan 8.230 nan 0.000 0.449 18 K N 0.869 121.278 120.400 0.016 0.000 3.129 18 K HA -0.186 4.134 4.320 -0.000 0.000 0.273 18 K C -0.125 176.483 176.600 0.012 0.000 1.123 18 K CA 0.662 56.957 56.287 0.013 0.000 0.800 18 K CB -1.934 30.571 32.500 0.010 0.000 1.238 18 K HN 0.504 nan 8.250 nan 0.000 0.492 19 I N -2.461 118.118 120.570 0.015 0.000 2.750 19 I HA 0.552 4.722 4.170 -0.000 0.000 0.308 19 I C 0.499 176.623 176.117 0.012 0.000 1.016 19 I CA -1.300 60.008 61.300 0.013 0.000 1.098 19 I CB 1.278 39.287 38.000 0.015 0.000 1.279 19 I HN -0.208 nan 8.210 nan 0.000 0.454 20 R N 2.682 123.185 120.500 0.006 0.000 2.637 20 R HA 0.202 4.542 4.340 -0.000 0.000 0.269 20 R C 0.873 177.172 176.300 -0.002 0.000 1.089 20 R CA -0.324 55.777 56.100 0.001 0.000 1.177 20 R CB 0.291 30.588 30.300 -0.004 0.000 1.091 20 R HN 0.766 nan 8.270 nan 0.000 0.540 21 Q N 0.734 120.528 119.800 -0.010 0.000 2.096 21 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 21 Q C 1.826 177.806 176.000 -0.034 0.000 0.982 21 Q CA 2.098 57.887 55.803 -0.023 0.000 0.850 21 Q CB -0.164 28.550 28.738 -0.040 0.000 0.901 21 Q HN 0.720 nan 8.270 nan 0.000 0.422 22 A N 1.174 123.975 122.820 -0.032 0.000 1.933 22 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 22 A C 2.308 179.880 177.584 -0.021 0.000 1.175 22 A CA 1.602 53.619 52.037 -0.034 0.000 0.628 22 A CB -0.735 18.249 19.000 -0.027 0.000 0.814 22 A HN 0.405 nan 8.150 nan 0.000 0.444 23 A N -0.581 122.233 122.820 -0.010 0.000 1.898 23 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 23 A C 2.116 179.704 177.584 0.007 0.000 1.181 23 A CA 1.683 53.720 52.037 -0.001 0.000 0.620 23 A CB -0.581 18.422 19.000 0.004 0.000 0.819 23 A HN 0.682 nan 8.150 nan 0.000 0.442 24 L N 0.182 121.411 121.223 0.010 0.000 2.093 24 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 24 L C 2.352 179.237 176.870 0.025 0.000 1.085 24 L CA 2.181 57.039 54.840 0.029 0.000 0.755 24 L CB -1.057 41.028 42.059 0.044 0.000 0.904 24 L HN 0.295 nan 8.230 nan 0.000 0.435 25 G N -0.721 108.071 108.800 -0.014 0.000 2.440 25 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.218 25 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.218 25 G C 1.726 176.622 174.900 -0.008 0.000 1.154 25 G CA 0.927 46.004 45.100 -0.039 0.000 0.767 25 G HN 0.444 nan 8.290 nan 0.000 0.552 26 K N -0.193 120.204 120.400 -0.005 0.000 2.057 26 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 26 K C 2.625 179.236 176.600 0.018 0.000 1.049 26 K CA 1.308 57.598 56.287 0.004 0.000 0.931 26 K CB -0.222 32.278 32.500 0.001 0.000 0.714 26 K HN 0.338 nan 8.250 nan 0.000 0.440 27 M N -0.128 119.487 119.600 0.026 0.000 2.159 27 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 27 M C 1.921 178.251 176.300 0.050 0.000 1.063 27 M CA 1.158 56.479 55.300 0.036 0.000 1.110 27 M CB 0.070 32.693 32.600 0.040 0.000 1.374 27 M HN -0.018 nan 8.290 nan 0.000 0.411 28 V N -0.668 119.288 119.914 0.069 0.000 2.878 28 V HA 0.144 4.264 4.120 -0.000 0.000 0.250 28 V C 1.476 177.624 176.094 0.091 0.000 1.075 28 V CA 1.336 63.698 62.300 0.104 0.000 1.096 28 V CB -0.104 31.831 31.823 0.187 0.000 0.724 28 V HN 0.753 nan 8.190 nan 0.000 0.467 29 G N 0.779 109.615 108.800 0.059 0.000 2.131 29 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.201 29 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.201 29 G C -0.009 174.914 174.900 0.037 0.000 1.000 29 G CA 0.186 45.314 45.100 0.045 0.000 0.680 29 G HN 1.056 nan 8.290 nan 0.000 0.514 30 V N -2.539 117.381 119.914 0.010 0.000 3.158 30 V HA 0.977 5.097 4.120 -0.000 0.000 0.311 30 V C 0.695 176.730 176.094 -0.097 0.000 1.181 30 V CA -0.096 62.176 62.300 -0.046 0.000 1.054 30 V CB 1.380 33.136 31.823 -0.112 0.000 1.085 30 V HN 1.465 nan 8.190 nan 0.000 0.446 31 S N 1.201 116.822 115.700 -0.132 0.000 2.614 31 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 31 S C 1.076 175.570 174.600 -0.177 0.000 1.303 31 S CA 0.108 58.232 58.200 -0.126 0.000 1.000 31 S CB 0.571 63.704 63.200 -0.110 0.000 0.935 31 S HN 1.156 nan 8.310 nan 0.000 0.551 32 N N 1.051 119.673 118.700 -0.130 0.000 2.223 32 N HA -0.133 4.607 4.740 -0.000 0.000 0.185 32 N C 1.469 176.878 175.510 -0.170 0.000 1.016 32 N CA 1.326 54.296 53.050 -0.133 0.000 0.863 32 N CB -1.123 37.314 38.487 -0.083 0.000 0.983 32 N HN 0.426 nan 8.380 nan 0.000 0.429 33 V N 1.607 121.427 119.914 -0.158 0.000 2.343 33 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 33 V C 2.907 178.843 176.094 -0.263 0.000 1.051 33 V CA 1.735 63.939 62.300 -0.160 0.000 1.036 33 V CB -1.100 30.653 31.823 -0.116 0.000 0.654 33 V HN 0.505 nan 8.190 nan 0.000 0.451 34 A N 0.230 122.826 122.820 -0.373 0.000 1.902 34 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 34 A C 2.146 179.089 177.584 -1.068 0.000 1.181 34 A CA 1.742 53.373 52.037 -0.678 0.000 0.623 34 A CB -0.474 18.093 19.000 -0.722 0.000 0.818 34 A HN 0.401 nan 8.150 nan 0.000 0.443 35 I N -0.077 120.027 120.570 -0.777 0.000 2.163 35 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 35 I C 2.773 178.747 176.117 -0.239 0.000 1.085 35 I CA 1.955 62.944 61.300 -0.518 0.000 1.347 35 I CB -1.516 36.346 38.000 -0.230 0.000 1.044 35 I HN 0.434 nan 8.210 nan 0.000 0.408 36 S N 0.320 115.903 115.700 -0.195 0.000 2.370 36 S HA -0.252 4.218 4.470 -0.000 0.000 0.226 36 S C 1.983 176.546 174.600 -0.063 0.000 1.033 36 S CA 1.624 59.768 58.200 -0.093 0.000 1.011 36 S CB -0.113 63.036 63.200 -0.085 0.000 0.852 36 S HN 0.515 nan 8.310 nan 0.000 0.457 37 Q N -0.786 118.939 119.800 -0.124 0.000 2.119 37 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 37 Q C 1.947 178.021 176.000 0.124 0.000 0.972 37 Q CA 1.598 57.384 55.803 -0.028 0.000 0.847 37 Q CB -0.214 28.487 28.738 -0.060 0.000 0.903 37 Q HN 0.660 nan 8.270 nan 0.000 0.433 38 W N 1.256 122.555 121.300 -0.002 0.000 2.381 38 W HA -0.075 4.585 4.660 0.000 0.000 0.301 38 W C 1.746 178.262 176.519 -0.004 0.000 1.205 38 W CA 0.689 58.032 57.345 -0.004 0.000 1.285 38 W CB -0.619 28.840 29.460 -0.002 0.000 1.133 38 W HN 0.267 nan 8.180 nan 0.000 0.521 39 E N -0.120 120.213 120.200 0.220 0.000 2.150 39 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 39 E C 1.884 178.536 176.600 0.085 0.000 0.985 39 E CA 0.918 57.396 56.400 0.130 0.000 0.814 39 E CB -0.252 29.499 29.700 0.086 0.000 0.752 39 E HN 0.242 nan 8.360 nan 0.000 0.466 40 R N 0.167 120.711 120.500 0.073 0.000 2.310 40 R HA 0.116 4.456 4.340 -0.000 0.000 0.202 40 R C 0.315 176.647 176.300 0.053 0.000 0.933 40 R CA 0.142 56.272 56.100 0.049 0.000 1.054 40 R CB 0.346 30.665 30.300 0.032 0.000 0.985 40 R HN -0.068 nan 8.270 nan 0.000 0.489 41 S N 0.394 116.140 115.700 0.077 0.000 3.561 41 S HA -0.220 4.250 4.470 -0.000 0.000 0.318 41 S C 0.962 175.599 174.600 0.063 0.000 1.181 41 S CA 1.266 59.505 58.200 0.065 0.000 0.916 41 S CB -1.132 62.089 63.200 0.034 0.000 0.966 41 S HN 0.654 nan 8.310 nan 0.000 0.550 42 E N 1.085 121.332 120.200 0.079 0.000 2.112 42 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 42 E C 0.966 177.616 176.600 0.084 0.000 0.979 42 E CA 1.400 57.839 56.400 0.065 0.000 0.814 42 E CB 0.320 30.051 29.700 0.052 0.000 0.762 42 E HN 0.807 nan 8.360 nan 0.000 0.460 43 T N -2.530 112.110 114.554 0.145 0.000 2.812 43 T HA 0.484 4.834 4.350 -0.000 0.000 0.294 43 T C -0.768 174.043 174.700 0.185 0.000 1.159 43 T CA -1.088 61.113 62.100 0.168 0.000 1.008 43 T CB 1.943 70.951 68.868 0.234 0.000 1.289 43 T HN -0.051 nan 8.240 nan 0.000 0.514 44 E N 1.402 121.642 120.200 0.068 0.000 2.256 44 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 44 E C -2.598 173.823 176.600 -0.298 0.000 0.892 44 E CA -2.472 53.842 56.400 -0.142 0.000 0.775 44 E CB 1.916 31.542 29.700 -0.124 0.000 1.207 44 E HN 0.515 nan 8.360 nan 0.000 0.420 45 P HA -0.047 nan 4.420 nan 0.000 0.269 45 P C -0.662 176.458 177.300 -0.300 0.000 1.209 45 P CA -0.202 62.419 63.100 -0.798 0.000 0.776 45 P CB 0.465 31.299 31.700 -1.442 0.000 0.876 46 N N 0.920 119.556 118.700 -0.108 0.000 2.285 46 N HA 0.032 4.772 4.740 -0.000 0.000 0.262 46 N C 1.620 177.083 175.510 -0.077 0.000 1.299 46 N CA 0.306 53.325 53.050 -0.051 0.000 0.930 46 N CB -1.020 37.479 38.487 0.020 0.000 1.157 46 N HN 0.396 nan 8.380 nan 0.000 0.532 47 G N -0.596 108.177 108.800 -0.045 0.000 2.480 47 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.216 47 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.216 47 G C 1.128 176.005 174.900 -0.038 0.000 1.200 47 G CA 1.059 46.132 45.100 -0.046 0.000 0.782 47 G HN 0.834 nan 8.290 nan 0.000 0.554 48 E N 0.488 120.680 120.200 -0.013 0.000 2.077 48 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 48 E C 2.262 178.865 176.600 0.005 0.000 0.989 48 E CA 1.155 57.556 56.400 0.002 0.000 0.800 48 E CB -0.079 29.632 29.700 0.019 0.000 0.746 48 E HN 0.318 nan 8.360 nan 0.000 0.452 49 N N 0.686 119.392 118.700 0.009 0.000 2.270 49 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 49 N C 1.814 177.260 175.510 -0.105 0.000 1.016 49 N CA 0.549 53.616 53.050 0.029 0.000 0.870 49 N CB -0.308 38.270 38.487 0.151 0.000 0.979 49 N HN 0.205 nan 8.380 nan 0.000 0.431 50 L N 1.013 122.128 121.223 -0.180 0.000 2.046 50 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 50 L C 1.879 178.687 176.870 -0.103 0.000 1.077 50 L CA 1.343 56.054 54.840 -0.215 0.000 0.747 50 L CB -0.668 41.277 42.059 -0.190 0.000 0.896 50 L HN 0.059 nan 8.230 nan 0.000 0.432 51 L N -0.331 120.857 121.223 -0.059 0.000 2.046 51 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 51 L C 2.708 179.576 176.870 -0.004 0.000 1.077 51 L CA 1.894 56.719 54.840 -0.025 0.000 0.747 51 L CB -1.812 40.238 42.059 -0.015 0.000 0.896 51 L HN 0.435 nan 8.230 nan 0.000 0.432 52 A N -0.330 122.496 122.820 0.010 0.000 1.933 52 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 52 A C 2.251 179.865 177.584 0.051 0.000 1.175 52 A CA 1.584 53.644 52.037 0.037 0.000 0.628 52 A CB -0.655 18.381 19.000 0.061 0.000 0.814 52 A HN 0.363 nan 8.150 nan 0.000 0.444 53 L N 0.816 122.067 121.223 0.046 0.000 2.056 53 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 53 L C 2.716 179.613 176.870 0.045 0.000 1.078 53 L CA 2.752 57.634 54.840 0.071 0.000 0.749 53 L CB -0.650 41.422 42.059 0.022 0.000 0.901 53 L HN 0.493 nan 8.230 nan 0.000 0.433 54 S N -1.070 114.639 115.700 0.015 0.000 2.382 54 S HA -0.226 4.244 4.470 -0.000 0.000 0.228 54 S C 2.002 176.621 174.600 0.031 0.000 1.027 54 S CA 1.283 59.499 58.200 0.026 0.000 0.991 54 S CB -0.573 62.636 63.200 0.014 0.000 0.823 54 S HN 0.554 nan 8.310 nan 0.000 0.469 55 K N 1.606 122.022 120.400 0.026 0.000 2.057 55 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 55 K C 2.586 179.203 176.600 0.030 0.000 1.050 55 K CA 1.071 57.373 56.287 0.024 0.000 0.935 55 K CB -0.533 31.980 32.500 0.021 0.000 0.715 55 K HN 0.479 nan 8.250 nan 0.000 0.439 56 A N 1.223 124.068 122.820 0.041 0.000 1.972 56 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 56 A C 1.890 179.501 177.584 0.044 0.000 1.169 56 A CA 1.229 53.294 52.037 0.046 0.000 0.635 56 A CB -0.454 18.584 19.000 0.063 0.000 0.810 56 A HN 0.181 nan 8.150 nan 0.000 0.446 57 L N -1.267 119.987 121.223 0.051 0.000 2.592 57 L HA 0.054 4.394 4.340 -0.000 0.000 0.227 57 L C 0.190 177.077 176.870 0.030 0.000 1.127 57 L CA 0.092 54.962 54.840 0.051 0.000 0.884 57 L CB -0.329 41.775 42.059 0.076 0.000 1.065 57 L HN 0.481 nan 8.230 nan 0.000 0.457 58 Q N 0.009 119.822 119.800 0.020 0.000 2.463 58 Q HA -0.215 4.125 4.340 -0.000 0.000 0.299 58 Q C -0.324 175.667 176.000 -0.015 0.000 1.353 58 Q CA 0.604 56.408 55.803 0.002 0.000 0.828 58 Q CB -1.961 26.773 28.738 -0.007 0.000 1.157 58 Q HN 0.728 nan 8.270 nan 0.000 0.436 59 C N -3.227 116.076 119.300 0.005 0.000 3.336 59 C HA 0.858 5.318 4.460 -0.000 0.000 0.339 59 C C 0.624 175.639 174.990 0.041 0.000 1.468 59 C CA -0.363 58.654 59.018 -0.002 0.000 1.287 59 C CB 1.627 29.371 27.740 0.008 0.000 1.682 59 C HN 0.511 nan 8.230 nan 0.000 0.451 60 S N 0.162 115.903 115.700 0.068 0.000 2.632 60 S HA 0.613 5.083 4.470 -0.000 0.000 0.271 60 S C -2.034 172.617 174.600 0.085 0.000 1.260 60 S CA -0.623 57.617 58.200 0.067 0.000 1.010 60 S CB 0.962 64.200 63.200 0.063 0.000 0.965 60 S HN 0.686 nan 8.310 nan 0.000 0.534 61 P HA -0.022 nan 4.420 nan 0.000 0.218 61 P C 0.759 178.058 177.300 -0.003 0.000 1.149 61 P CA 0.929 64.030 63.100 0.001 0.000 0.817 61 P CB 0.019 31.707 31.700 -0.021 0.000 0.785 62 D N -1.740 118.671 120.400 0.019 0.000 2.144 62 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 62 D C 1.835 178.140 176.300 0.009 0.000 0.984 62 D CA 1.115 55.120 54.000 0.008 0.000 0.834 62 D CB -0.682 40.131 40.800 0.022 0.000 0.955 62 D HN 0.177 nan 8.370 nan 0.000 0.465 63 Y N 1.730 122.016 120.300 -0.024 0.000 2.128 63 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 63 Y C 2.229 178.115 175.900 -0.023 0.000 1.154 63 Y CA 1.364 59.452 58.100 -0.019 0.000 1.149 63 Y CB -0.527 37.924 38.460 -0.014 0.000 0.976 63 Y HN -0.099 nan 8.280 nan 0.000 0.505 64 L N -0.631 120.489 121.223 -0.171 0.000 2.017 64 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 64 L C 2.554 179.281 176.870 -0.238 0.000 1.073 64 L CA 1.364 56.059 54.840 -0.241 0.000 0.745 64 L CB -0.772 41.234 42.059 -0.088 0.000 0.894 64 L HN 0.282 nan 8.230 nan 0.000 0.432 65 L N 0.075 121.200 121.223 -0.163 0.000 2.017 65 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 65 L C 1.874 178.660 176.870 -0.139 0.000 1.073 65 L CA 1.706 56.465 54.840 -0.136 0.000 0.745 65 L CB -0.193 41.808 42.059 -0.098 0.000 0.894 65 L HN 0.396 nan 8.230 nan 0.000 0.432 66 K N -1.093 119.220 120.400 -0.146 0.000 2.564 66 K HA 0.374 4.694 4.320 -0.000 0.000 0.201 66 K C 0.269 176.779 176.600 -0.150 0.000 1.086 66 K CA 0.110 56.323 56.287 -0.124 0.000 1.062 66 K CB 0.862 33.320 32.500 -0.071 0.000 0.849 66 K HN 0.077 nan 8.250 nan 0.000 0.529 67 G N 2.471 111.095 108.800 -0.293 0.000 3.138 67 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.685 67 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.685 67 G C -0.583 174.310 174.900 -0.012 0.000 0.995 67 G CA -0.064 44.840 45.100 -0.327 0.000 0.849 67 G HN 0.488 nan 8.290 nan 0.000 0.537 68 D N 0.000 120.589 120.400 0.315 0.000 6.856 68 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 68 D CA 0.000 54.158 54.000 0.264 0.000 0.868 68 D CB 0.000 40.887 40.800 0.145 0.000 0.688 68 D HN 0.000 nan 8.370 nan 0.000 0.683