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 2mip_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.348 177.300 0.080 0.000 1.155 1 P CA 0.000 63.114 63.100 0.024 0.000 0.800 1 P CB 0.000 31.704 31.700 0.008 0.000 0.726 2 Q N 1.397 121.166 119.800 -0.051 0.000 2.333 2 Q HA 0.574 4.915 4.340 0.000 0.000 0.267 2 Q C -1.810 174.131 176.000 -0.099 0.000 1.012 2 Q CA -0.425 55.398 55.803 0.034 0.000 0.824 2 Q CB 1.344 30.092 28.738 0.016 0.000 1.290 2 Q HN 0.406 nan 8.270 nan 0.000 0.449 3 F N 1.947 121.903 119.950 0.010 0.000 2.382 3 F HA 0.255 4.782 4.527 0.000 0.000 0.361 3 F C 0.246 176.044 175.800 -0.003 0.000 1.109 3 F CA -0.620 57.386 58.000 0.011 0.000 1.031 3 F CB 1.923 40.928 39.000 0.007 0.000 1.234 3 F HN 0.419 nan 8.300 nan 0.000 0.445 4 S N 3.821 119.596 115.700 0.126 0.000 2.452 4 S HA 0.312 4.782 4.470 0.000 0.000 0.284 4 S C 0.427 175.063 174.600 0.061 0.000 1.171 4 S CA -0.856 57.380 58.200 0.061 0.000 1.064 4 S CB 0.810 64.072 63.200 0.104 0.000 0.967 4 S HN 0.442 nan 8.310 nan 0.000 0.484 5 L N 3.103 124.298 121.223 -0.047 0.000 3.097 5 L HA 0.076 4.416 4.340 0.000 0.000 0.268 5 L C 1.064 177.913 176.870 -0.035 0.000 1.180 5 L CA 0.319 55.132 54.840 -0.045 0.000 0.996 5 L CB -1.961 40.029 42.059 -0.114 0.000 1.306 5 L HN 0.818 nan 8.230 nan 0.000 0.413 6 W N 0.197 121.519 121.300 0.037 0.000 2.678 6 W HA 0.016 4.677 4.660 0.001 0.000 0.256 6 W C 1.394 177.927 176.519 0.023 0.000 1.280 6 W CA 0.185 57.544 57.345 0.024 0.000 1.345 6 W CB 0.370 29.840 29.460 0.016 0.000 1.118 6 W HN 0.114 nan 8.180 nan 0.000 0.629 7 K N 0.708 121.236 120.400 0.214 0.000 2.426 7 K HA 0.260 4.580 4.320 0.000 0.000 0.251 7 K C -0.071 176.594 176.600 0.109 0.000 0.941 7 K CA -0.637 55.734 56.287 0.140 0.000 0.808 7 K CB 1.633 34.206 32.500 0.123 0.000 1.265 7 K HN -0.184 nan 8.250 nan 0.000 0.432 8 R N 2.965 123.512 120.500 0.078 0.000 2.538 8 R HA 0.058 4.398 4.340 0.000 0.000 0.282 8 R C -1.961 174.389 176.300 0.083 0.000 1.009 8 R CA -1.212 54.923 56.100 0.059 0.000 1.063 8 R CB -0.035 30.285 30.300 0.033 0.000 0.945 8 R HN 0.312 nan 8.270 nan 0.000 0.414 9 P HA 0.068 nan 4.420 nan 0.000 0.252 9 P C -0.603 176.731 177.300 0.056 0.000 1.727 9 P CA 0.039 63.222 63.100 0.140 0.000 1.134 9 P CB 0.381 32.092 31.700 0.017 0.000 1.876 10 V N 4.097 124.062 119.914 0.085 0.000 2.547 10 V HA 0.498 4.618 4.120 0.000 0.000 0.299 10 V C 0.509 176.636 176.094 0.056 0.000 1.040 10 V CA -0.677 61.635 62.300 0.019 0.000 0.913 10 V CB 2.404 34.223 31.823 -0.006 0.000 0.992 10 V HN 0.168 nan 8.190 nan 0.000 0.449 11 V N 2.363 122.264 119.914 -0.021 0.000 3.114 11 V HA 0.503 4.623 4.120 0.000 0.000 0.308 11 V C -0.227 175.802 176.094 -0.109 0.000 1.168 11 V CA -0.460 61.839 62.300 -0.000 0.000 1.015 11 V CB 3.130 34.991 31.823 0.063 0.000 1.050 11 V HN 0.932 nan 8.190 nan 0.000 0.433 12 T N 3.276 117.780 114.554 -0.083 0.000 2.767 12 T HA 0.747 5.097 4.350 0.000 0.000 0.288 12 T C -0.165 174.448 174.700 -0.145 0.000 0.963 12 T CA -0.023 61.978 62.100 -0.165 0.000 1.019 12 T CB 1.230 70.008 68.868 -0.150 0.000 0.923 12 T HN 0.971 nan 8.240 nan 0.000 0.468 13 A N 3.089 125.768 122.820 -0.235 0.000 2.384 13 A HA 0.810 5.130 4.320 0.000 0.000 0.312 13 A C -1.717 175.770 177.584 -0.162 0.000 1.113 13 A CA -0.774 51.220 52.037 -0.072 0.000 0.779 13 A CB 1.067 19.983 19.000 -0.140 0.000 1.307 13 A HN 0.778 nan 8.150 nan 0.000 0.436 14 Y N 0.635 120.974 120.300 0.065 0.000 2.328 14 Y HA 0.466 5.017 4.550 0.000 0.000 0.333 14 Y C -0.099 175.843 175.900 0.070 0.000 0.958 14 Y CA -0.472 57.656 58.100 0.047 0.000 1.167 14 Y CB 1.479 39.959 38.460 0.033 0.000 1.151 14 Y HN 0.458 nan 8.280 nan 0.000 0.470 15 I N 3.855 124.528 120.570 0.172 0.000 2.281 15 I HA 0.119 4.290 4.170 0.000 0.000 0.293 15 I C 0.091 176.267 176.117 0.098 0.000 1.085 15 I CA -0.011 61.370 61.300 0.134 0.000 1.257 15 I CB 0.255 38.319 38.000 0.107 0.000 1.430 15 I HN 0.725 nan 8.210 nan 0.000 0.489 16 E N 4.742 124.998 120.200 0.093 0.000 2.320 16 E HA -0.273 4.077 4.350 0.000 0.000 0.234 16 E C 1.104 177.749 176.600 0.074 0.000 1.183 16 E CA 0.541 56.977 56.400 0.060 0.000 0.713 16 E CB -1.072 28.642 29.700 0.023 0.000 1.226 16 E HN 1.148 nan 8.360 nan 0.000 0.382 17 G N -0.490 108.383 108.800 0.122 0.000 2.299 17 G HA2 -0.373 3.587 3.960 0.000 0.000 0.237 17 G HA3 -0.373 3.587 3.960 0.000 0.000 0.237 17 G C 0.078 175.124 174.900 0.244 0.000 1.027 17 G CA 0.392 45.573 45.100 0.135 0.000 0.619 17 G HN 0.391 nan 8.290 nan 0.000 0.513 18 Q N 1.534 121.438 119.800 0.173 0.000 2.274 18 Q HA 0.543 4.883 4.340 0.000 0.000 0.256 18 Q C -2.850 173.171 176.000 0.035 0.000 0.927 18 Q CA -2.140 53.730 55.803 0.112 0.000 0.939 18 Q CB 2.204 30.963 28.738 0.034 0.000 1.201 18 Q HN 0.328 nan 8.270 nan 0.000 0.426 19 P HA 0.286 nan 4.420 nan 0.000 0.277 19 P C -0.834 176.289 177.300 -0.296 0.000 1.240 19 P CA -0.460 62.331 63.100 -0.515 0.000 0.798 19 P CB 1.319 32.537 31.700 -0.803 0.000 0.979 20 V N 1.330 121.046 119.914 -0.329 0.000 3.077 20 V HA 0.227 4.347 4.120 0.000 0.000 0.299 20 V C -0.983 174.955 176.094 -0.260 0.000 1.276 20 V CA -0.740 61.423 62.300 -0.229 0.000 0.993 20 V CB 2.444 34.162 31.823 -0.175 0.000 1.076 20 V HN 0.452 nan 8.190 nan 0.000 0.434 21 E N 3.202 123.279 120.200 -0.206 0.000 2.227 21 E HA 0.574 4.924 4.350 0.000 0.000 0.282 21 E C -0.927 175.529 176.600 -0.240 0.000 1.015 21 E CA -0.226 56.054 56.400 -0.199 0.000 0.823 21 E CB 2.041 31.664 29.700 -0.129 0.000 1.081 21 E HN 0.665 nan 8.360 nan 0.000 0.396 22 V N 0.563 120.295 119.914 -0.303 0.000 2.925 22 V HA 0.488 4.608 4.120 0.000 0.000 0.311 22 V C -0.790 175.169 176.094 -0.226 0.000 1.104 22 V CA -1.268 60.817 62.300 -0.358 0.000 0.954 22 V CB 1.722 33.031 31.823 -0.855 0.000 1.022 22 V HN 0.470 nan 8.190 nan 0.000 0.427 23 L N 4.240 125.378 121.223 -0.142 0.000 2.292 23 L HA 0.567 4.907 4.340 0.000 0.000 0.284 23 L C -0.275 176.554 176.870 -0.067 0.000 1.065 23 L CA -0.161 54.630 54.840 -0.082 0.000 0.806 23 L CB 0.827 42.858 42.059 -0.047 0.000 1.175 23 L HN 0.715 nan 8.230 nan 0.000 0.431 24 L N 4.719 125.889 121.223 -0.089 0.000 2.315 24 L HA 0.356 4.696 4.340 0.000 0.000 0.283 24 L C -0.522 176.312 176.870 -0.060 0.000 1.089 24 L CA -0.188 54.608 54.840 -0.073 0.000 0.833 24 L CB 0.483 42.416 42.059 -0.209 0.000 1.170 24 L HN 0.570 nan 8.230 nan 0.000 0.442 25 D N 1.587 121.978 120.400 -0.015 0.000 2.549 25 D HA 0.172 4.812 4.640 0.000 0.000 0.251 25 D C 0.975 177.264 176.300 -0.019 0.000 1.153 25 D CA -0.424 53.564 54.000 -0.019 0.000 0.861 25 D CB 1.851 42.650 40.800 -0.002 0.000 1.207 25 D HN 0.589 nan 8.370 nan 0.000 0.543 26 T N -0.020 114.516 114.554 -0.031 0.000 3.055 26 T HA 0.079 4.429 4.350 0.000 0.000 0.265 26 T C 1.629 176.316 174.700 -0.021 0.000 1.111 26 T CA 0.490 62.574 62.100 -0.028 0.000 1.118 26 T CB 0.082 68.929 68.868 -0.034 0.000 0.909 26 T HN 0.347 nan 8.240 nan 0.000 0.501 27 G N 0.657 109.445 108.800 -0.020 0.000 3.181 27 G HA2 0.534 4.494 3.960 0.000 0.000 0.219 27 G HA3 0.534 4.494 3.960 0.000 0.000 0.219 27 G C 0.241 175.133 174.900 -0.014 0.000 1.182 27 G CA -0.025 45.064 45.100 -0.018 0.000 0.791 27 G HN 0.800 nan 8.290 nan 0.000 0.537 28 A N 0.093 122.908 122.820 -0.009 0.000 2.330 28 A HA 0.571 4.891 4.320 0.000 0.000 0.313 28 A C 0.461 178.043 177.584 -0.002 0.000 1.124 28 A CA -0.553 51.482 52.037 -0.003 0.000 0.774 28 A CB 1.246 20.251 19.000 0.008 0.000 1.198 28 A HN 0.024 nan 8.150 nan 0.000 0.465 29 D N 0.850 121.249 120.400 -0.001 0.000 2.123 29 D HA -0.037 4.603 4.640 0.000 0.000 0.200 29 D C 0.016 176.313 176.300 -0.004 0.000 0.976 29 D CA 1.482 55.481 54.000 -0.003 0.000 0.831 29 D CB 0.227 41.029 40.800 0.003 0.000 0.974 29 D HN 0.644 nan 8.370 nan 0.000 0.469 30 D N -0.251 120.152 120.400 0.005 0.000 2.392 30 D HA 0.341 4.981 4.640 0.000 0.000 0.246 30 D C -0.504 175.809 176.300 0.023 0.000 1.013 30 D CA -0.427 53.578 54.000 0.008 0.000 0.993 30 D CB 1.614 42.426 40.800 0.020 0.000 1.219 30 D HN -0.261 nan 8.370 nan 0.000 0.538 31 S N 0.401 116.117 115.700 0.027 0.000 2.474 31 S HA 0.471 4.941 4.470 0.000 0.000 0.321 31 S C -0.367 174.299 174.600 0.110 0.000 1.080 31 S CA -0.608 57.641 58.200 0.083 0.000 1.106 31 S CB 0.372 63.572 63.200 -0.000 0.000 0.984 31 S HN 0.204 nan 8.310 nan 0.000 0.464 32 I N 3.402 124.043 120.570 0.117 0.000 2.433 32 I HA 0.512 4.682 4.170 0.000 0.000 0.292 32 I C -0.172 176.002 176.117 0.094 0.000 1.001 32 I CA -1.035 60.321 61.300 0.093 0.000 1.119 32 I CB 1.667 39.702 38.000 0.058 0.000 1.289 32 I HN 0.436 nan 8.210 nan 0.000 0.438 33 V N 3.096 123.062 119.914 0.086 0.000 2.656 33 V HA 1.018 5.139 4.120 0.000 0.000 0.307 33 V C -0.283 175.827 176.094 0.027 0.000 1.051 33 V CA -0.593 61.739 62.300 0.053 0.000 0.893 33 V CB 1.441 33.302 31.823 0.063 0.000 0.999 33 V HN 0.898 nan 8.190 nan 0.000 0.426 34 A N 3.439 126.261 122.820 0.003 0.000 2.306 34 A HA 0.875 5.195 4.320 0.000 0.000 0.330 34 A C 1.173 178.749 177.584 -0.014 0.000 1.146 34 A CA -0.030 52.005 52.037 -0.004 0.000 0.827 34 A CB 0.972 19.966 19.000 -0.009 0.000 1.178 34 A HN 2.784 nan 8.150 nan 0.000 0.490 35 G N -0.315 108.476 108.800 -0.015 0.000 2.176 35 G HA2 -0.166 3.794 3.960 0.000 0.000 0.253 35 G HA3 -0.166 3.794 3.960 0.000 0.000 0.253 35 G C 0.177 175.061 174.900 -0.026 0.000 0.979 35 G CA 0.493 45.580 45.100 -0.021 0.000 0.641 35 G HN 1.942 nan 8.290 nan 0.000 0.530 36 I N -3.194 117.358 120.570 -0.031 0.000 2.740 36 I HA 0.900 5.070 4.170 0.000 0.000 0.303 36 I C -0.770 175.308 176.117 -0.064 0.000 1.044 36 I CA -1.318 59.956 61.300 -0.044 0.000 1.064 36 I CB 2.244 40.216 38.000 -0.047 0.000 1.249 36 I HN -0.111 nan 8.210 nan 0.000 0.433 37 E N 4.433 124.590 120.200 -0.072 0.000 2.151 37 E HA 0.426 4.777 4.350 0.000 0.000 0.275 37 E C -0.451 176.054 176.600 -0.158 0.000 0.936 37 E CA -0.428 55.921 56.400 -0.085 0.000 0.777 37 E CB 2.010 31.687 29.700 -0.038 0.000 1.108 37 E HN 0.800 nan 8.360 nan 0.000 0.401 38 L N 2.535 123.570 121.223 -0.313 0.000 2.766 38 L HA 0.368 4.708 4.340 0.000 0.000 0.242 38 L C 0.992 177.714 176.870 -0.248 0.000 1.136 38 L CA 0.261 54.814 54.840 -0.477 0.000 0.933 38 L CB 0.434 41.885 42.059 -1.012 0.000 1.241 38 L HN 0.748 nan 8.230 nan 0.000 0.522 39 G N 0.918 109.718 108.800 -0.000 0.000 2.409 39 G HA2 -0.241 3.720 3.960 0.000 0.000 0.421 39 G HA3 -0.241 3.720 3.960 0.000 0.000 0.421 39 G C 0.097 175.245 174.900 0.413 0.000 1.259 39 G CA -0.067 45.141 45.100 0.180 0.000 1.011 39 G HN 0.115 nan 8.290 nan 0.000 0.497 40 N N 0.304 119.194 118.700 0.317 0.000 2.416 40 N HA -0.024 4.716 4.740 0.000 0.000 0.177 40 N C 0.514 176.127 175.510 0.170 0.000 1.036 40 N CA 0.818 54.024 53.050 0.260 0.000 0.901 40 N CB -0.213 38.349 38.487 0.125 0.000 0.976 40 N HN 0.465 nan 8.380 nan 0.000 0.444 41 N N 1.006 119.854 118.700 0.248 0.000 3.188 41 N HA 0.062 4.802 4.740 0.000 0.000 0.279 41 N C -0.889 174.643 175.510 0.036 0.000 1.213 41 N CA -0.192 52.922 53.050 0.107 0.000 1.138 41 N CB -0.189 38.374 38.487 0.125 0.000 1.417 41 N HN 0.458 nan 8.380 nan 0.000 0.526 42 Y N -2.262 117.932 120.300 -0.176 0.000 2.609 42 Y HA 0.665 5.215 4.550 0.000 0.000 0.342 42 Y C -0.620 175.126 175.900 -0.257 0.000 1.058 42 Y CA -1.375 56.441 58.100 -0.473 0.000 1.055 42 Y CB 1.056 39.007 38.460 -0.850 0.000 1.292 42 Y HN -0.121 nan 8.280 nan 0.000 0.476 43 S N 3.277 118.919 115.700 -0.096 0.000 2.473 43 S HA 0.614 5.084 4.470 0.000 0.000 0.307 43 S C -2.931 171.734 174.600 0.109 0.000 1.094 43 S CA -1.821 56.350 58.200 -0.049 0.000 1.070 43 S CB 1.133 64.296 63.200 -0.062 0.000 1.019 43 S HN 0.519 nan 8.310 nan 0.000 0.480 44 P HA 0.372 nan 4.420 nan 0.000 0.280 44 P C -1.211 176.119 177.300 0.050 0.000 1.244 44 P CA -0.466 62.712 63.100 0.129 0.000 0.784 44 P CB 0.561 32.345 31.700 0.139 0.000 0.913 45 K N 2.782 123.204 120.400 0.037 0.000 2.508 45 K HA 0.566 4.886 4.320 0.000 0.000 0.260 45 K C -0.705 175.920 176.600 0.041 0.000 0.949 45 K CA -0.858 55.447 56.287 0.030 0.000 0.834 45 K CB 2.855 35.370 32.500 0.024 0.000 1.365 45 K HN 0.475 nan 8.250 nan 0.000 0.437 46 I N 0.646 121.247 120.570 0.052 0.000 2.474 46 I HA 0.451 4.621 4.170 0.000 0.000 0.294 46 I C -1.196 175.002 176.117 0.136 0.000 1.005 46 I CA -0.776 60.578 61.300 0.090 0.000 1.113 46 I CB 1.673 39.719 38.000 0.077 0.000 1.289 46 I HN 0.270 nan 8.210 nan 0.000 0.436 47 V N 5.741 125.750 119.914 0.159 0.000 2.919 47 V HA 0.871 4.991 4.120 0.000 0.000 0.316 47 V C 0.339 176.521 176.094 0.147 0.000 1.077 47 V CA -0.372 62.009 62.300 0.135 0.000 0.977 47 V CB 2.034 33.897 31.823 0.067 0.000 1.039 47 V HN 0.966 nan 8.190 nan 0.000 0.441 48 G N 0.319 109.127 108.800 0.014 0.000 2.620 48 G HA2 0.784 4.744 3.960 0.000 0.000 0.301 48 G HA3 0.784 4.744 3.960 0.000 0.000 0.301 48 G C -0.608 174.147 174.900 -0.243 0.000 1.347 48 G CA -0.025 44.883 45.100 -0.320 0.000 0.971 48 G HN 1.176 nan 8.290 nan 0.000 0.488 49 G N -0.224 108.382 108.800 -0.323 0.000 2.706 49 G HA2 0.496 4.456 3.960 0.000 0.000 0.307 49 G HA3 0.496 4.456 3.960 0.000 0.000 0.307 49 G C -0.749 174.025 174.900 -0.210 0.000 1.307 49 G CA -0.890 44.092 45.100 -0.196 0.000 0.790 49 G HN 0.591 nan 8.290 nan 0.000 0.503 50 I N 1.293 121.785 120.570 -0.130 0.000 2.872 50 I HA 0.231 4.402 4.170 0.000 0.000 0.291 50 I C 1.858 177.906 176.117 -0.115 0.000 1.216 50 I CA 2.435 63.671 61.300 -0.106 0.000 1.424 50 I CB 0.559 38.519 38.000 -0.066 0.000 1.351 50 I HN 1.445 nan 8.210 nan 0.000 0.592 51 G N 4.098 112.839 108.800 -0.099 0.000 2.347 51 G HA2 -0.168 3.792 3.960 0.000 0.000 0.247 51 G HA3 -0.168 3.792 3.960 0.000 0.000 0.247 51 G C 0.535 175.372 174.900 -0.105 0.000 1.037 51 G CA 0.379 45.432 45.100 -0.078 0.000 0.622 51 G HN 1.557 nan 8.290 nan 0.000 0.521 52 G N -1.694 106.976 108.800 -0.216 0.000 2.352 52 G HA2 0.531 4.492 3.960 0.000 0.000 0.283 52 G HA3 0.531 4.492 3.960 0.000 0.000 0.283 52 G C -1.139 173.459 174.900 -0.502 0.000 1.308 52 G CA -0.265 44.680 45.100 -0.259 0.000 0.892 52 G HN 0.865 nan 8.290 nan 0.000 0.504 53 F N 0.525 120.476 119.950 0.002 0.000 2.450 53 F HA 0.781 5.308 4.527 -0.000 0.000 0.332 53 F C 0.797 176.598 175.800 0.002 0.000 1.093 53 F CA -0.690 57.311 58.000 0.002 0.000 1.003 53 F CB 1.990 40.991 39.000 0.002 0.000 1.151 53 F HN 0.575 nan 8.300 nan 0.000 0.474 54 I N 0.095 120.758 120.570 0.156 0.000 2.647 54 I HA 0.559 4.729 4.170 0.000 0.000 0.295 54 I C -1.028 175.146 176.117 0.095 0.000 1.078 54 I CA -0.899 60.457 61.300 0.094 0.000 1.048 54 I CB 1.893 39.917 38.000 0.041 0.000 1.239 54 I HN 0.367 nan 8.210 nan 0.000 0.421 55 N N 3.902 122.642 118.700 0.067 0.000 2.530 55 N HA 0.395 5.136 4.740 0.000 0.000 0.277 55 N C -0.223 175.304 175.510 0.028 0.000 1.168 55 N CA -0.064 53.015 53.050 0.049 0.000 0.979 55 N CB 1.729 40.235 38.487 0.031 0.000 1.141 55 N HN 0.900 nan 8.380 nan 0.000 0.459 56 T N -2.028 112.540 114.554 0.023 0.000 2.887 56 T HA 0.499 4.849 4.350 0.000 0.000 0.292 56 T C -0.670 174.014 174.700 -0.027 0.000 1.087 56 T CA -0.969 61.134 62.100 0.006 0.000 1.009 56 T CB 1.882 70.768 68.868 0.029 0.000 1.203 56 T HN 0.252 nan 8.240 nan 0.000 0.518 57 K N 1.299 121.659 120.400 -0.066 0.000 2.394 57 K HA 0.370 4.690 4.320 0.000 0.000 0.260 57 K C -0.627 175.878 176.600 -0.159 0.000 0.967 57 K CA -0.550 55.628 56.287 -0.183 0.000 0.855 57 K CB 1.895 34.138 32.500 -0.429 0.000 1.101 57 K HN 0.705 nan 8.250 nan 0.000 0.433 58 E N 3.582 123.678 120.200 -0.174 0.000 2.167 58 E HA 0.150 4.500 4.350 0.000 0.000 0.284 58 E C -1.283 175.114 176.600 -0.338 0.000 1.016 58 E CA -0.525 55.795 56.400 -0.134 0.000 0.817 58 E CB 0.597 30.266 29.700 -0.051 0.000 1.080 58 E HN 0.372 nan 8.360 nan 0.000 0.397 59 Y N 3.075 123.422 120.300 0.077 0.000 2.377 59 Y HA 0.370 4.920 4.550 0.000 0.000 0.339 59 Y C 0.366 176.289 175.900 0.038 0.000 1.011 59 Y CA -0.867 57.275 58.100 0.069 0.000 1.093 59 Y CB 1.551 40.050 38.460 0.065 0.000 1.201 59 Y HN 0.255 nan 8.280 nan 0.000 0.455 60 K N 1.221 121.723 120.400 0.171 0.000 2.166 60 K HA 0.234 4.554 4.320 0.000 0.000 0.245 60 K C -0.091 176.563 176.600 0.090 0.000 0.967 60 K CA -0.906 55.437 56.287 0.094 0.000 0.863 60 K CB 1.254 33.784 32.500 0.050 0.000 1.107 60 K HN 0.816 nan 8.250 nan 0.000 0.436 61 N N 0.653 119.383 118.700 0.051 0.000 2.725 61 N HA -0.183 4.558 4.740 0.000 0.000 0.251 61 N C -1.019 174.516 175.510 0.043 0.000 1.031 61 N CA -0.136 52.936 53.050 0.037 0.000 0.720 61 N CB -0.396 38.111 38.487 0.034 0.000 0.930 61 N HN 0.155 nan 8.380 nan 0.000 0.543 62 V N 1.189 121.129 119.914 0.043 0.000 2.546 62 V HA 0.113 4.233 4.120 0.000 0.000 0.284 62 V C 0.672 176.780 176.094 0.024 0.000 1.050 62 V CA -0.201 62.121 62.300 0.037 0.000 0.981 62 V CB 1.655 33.503 31.823 0.041 0.000 0.990 62 V HN 0.183 nan 8.190 nan 0.000 0.474 63 E N 5.223 125.440 120.200 0.028 0.000 2.289 63 E HA 0.430 4.780 4.350 0.000 0.000 0.278 63 E C -1.226 175.407 176.600 0.055 0.000 1.032 63 E CA -0.293 56.126 56.400 0.032 0.000 0.854 63 E CB 0.829 30.546 29.700 0.029 0.000 1.046 63 E HN 0.566 nan 8.360 nan 0.000 0.409 64 I N 3.534 124.139 120.570 0.059 0.000 2.582 64 I HA 0.276 4.446 4.170 0.000 0.000 0.292 64 I C -0.809 175.379 176.117 0.119 0.000 1.066 64 I CA -0.724 60.642 61.300 0.109 0.000 1.053 64 I CB 2.206 40.247 38.000 0.068 0.000 1.241 64 I HN 0.488 nan 8.210 nan 0.000 0.421 65 E N 4.672 124.983 120.200 0.184 0.000 2.218 65 E HA 0.659 5.009 4.350 0.000 0.000 0.263 65 E C -1.459 175.295 176.600 0.257 0.000 0.879 65 E CA -0.517 55.986 56.400 0.173 0.000 0.762 65 E CB 3.087 32.857 29.700 0.117 0.000 1.166 65 E HN 0.288 nan 8.360 nan 0.000 0.415 66 V N 5.590 125.632 119.914 0.213 0.000 2.852 66 V HA 0.263 4.384 4.120 0.000 0.000 0.300 66 V C -0.768 175.429 176.094 0.172 0.000 1.205 66 V CA -0.567 61.867 62.300 0.223 0.000 0.940 66 V CB 1.103 33.109 31.823 0.305 0.000 1.047 66 V HN 0.852 nan 8.190 nan 0.000 0.429 67 L N 6.205 127.526 121.223 0.162 0.000 3.634 67 L HA -0.179 4.161 4.340 0.000 0.000 0.423 67 L C 1.037 177.973 176.870 0.109 0.000 1.253 67 L CA 1.214 56.140 54.840 0.144 0.000 0.885 67 L CB -1.464 40.694 42.059 0.165 0.000 1.789 67 L HN 1.175 nan 8.230 nan 0.000 0.904 68 N N -0.286 118.473 118.700 0.098 0.000 2.725 68 N HA -0.190 4.550 4.740 0.000 0.000 0.249 68 N C -0.262 175.282 175.510 0.057 0.000 1.103 68 N CA 1.193 54.282 53.050 0.066 0.000 0.707 68 N CB -0.024 38.494 38.487 0.051 0.000 1.043 68 N HN 0.450 nan 8.380 nan 0.000 0.553 69 K N 1.006 121.448 120.400 0.070 0.000 2.371 69 K HA 0.320 4.641 4.320 0.000 0.000 0.251 69 K C -0.467 176.168 176.600 0.058 0.000 0.934 69 K CA -0.581 55.740 56.287 0.057 0.000 0.798 69 K CB 2.158 34.693 32.500 0.058 0.000 1.204 69 K HN 0.218 nan 8.250 nan 0.000 0.427 70 K N 1.903 122.327 120.400 0.039 0.000 2.450 70 K HA 0.418 4.739 4.320 0.000 0.000 0.257 70 K C -0.701 175.913 176.600 0.023 0.000 0.953 70 K CA -0.601 55.706 56.287 0.035 0.000 0.844 70 K CB 1.084 33.596 32.500 0.021 0.000 1.103 70 K HN 0.446 nan 8.250 nan 0.000 0.429 71 V N 0.345 120.271 119.914 0.021 0.000 3.130 71 V HA 0.667 4.787 4.120 0.000 0.000 0.310 71 V C -1.090 175.001 176.094 -0.005 0.000 1.158 71 V CA -1.258 61.041 62.300 -0.001 0.000 1.029 71 V CB 1.920 33.730 31.823 -0.022 0.000 1.057 71 V HN 0.789 nan 8.190 nan 0.000 0.436 72 R N 0.746 121.238 120.500 -0.013 0.000 2.437 72 R HA 0.909 5.249 4.340 0.000 0.000 0.310 72 R C -0.403 175.882 176.300 -0.024 0.000 0.955 72 R CA 0.391 56.486 56.100 -0.010 0.000 0.851 72 R CB 1.752 32.052 30.300 0.001 0.000 1.161 72 R HN 1.367 nan 8.270 nan 0.000 0.446 73 A N 1.490 124.293 122.820 -0.028 0.000 2.506 73 A HA 0.512 4.832 4.320 0.000 0.000 0.305 73 A C -1.116 176.457 177.584 -0.018 0.000 1.166 73 A CA -0.737 51.275 52.037 -0.042 0.000 0.638 73 A CB 1.354 20.294 19.000 -0.100 0.000 1.336 73 A HN 0.506 nan 8.150 nan 0.000 0.493 74 T N 1.369 115.909 114.554 -0.024 0.000 2.869 74 T HA 0.545 4.895 4.350 0.000 0.000 0.295 74 T C -0.432 174.276 174.700 0.013 0.000 0.987 74 T CA 0.325 62.432 62.100 0.013 0.000 1.109 74 T CB 0.225 69.100 68.868 0.013 0.000 0.932 74 T HN 0.395 nan 8.240 nan 0.000 0.518 75 I N 3.048 123.670 120.570 0.087 0.000 2.619 75 I HA 0.443 4.613 4.170 0.000 0.000 0.292 75 I C -0.315 175.918 176.117 0.194 0.000 1.100 75 I CA -0.904 60.462 61.300 0.109 0.000 1.043 75 I CB 2.117 40.176 38.000 0.099 0.000 1.239 75 I HN 0.632 nan 8.210 nan 0.000 0.420 76 M N 4.283 123.976 119.600 0.155 0.000 2.644 76 M HA 0.534 5.014 4.480 0.000 0.000 0.316 76 M C -0.304 176.093 176.300 0.162 0.000 1.200 76 M CA -0.595 54.801 55.300 0.161 0.000 0.944 76 M CB 2.492 35.144 32.600 0.087 0.000 1.691 76 M HN 0.661 nan 8.290 nan 0.000 0.471 77 T N -1.020 113.631 114.554 0.162 0.000 2.893 77 T HA 0.939 5.290 4.350 0.000 0.000 0.293 77 T C -0.419 174.314 174.700 0.055 0.000 1.027 77 T CA -0.734 61.432 62.100 0.110 0.000 0.988 77 T CB 2.064 71.009 68.868 0.128 0.000 1.043 77 T HN 0.950 nan 8.240 nan 0.000 0.461 78 G N 0.498 109.317 108.800 0.033 0.000 2.488 78 G HA2 0.482 4.442 3.960 0.000 0.000 0.301 78 G HA3 0.482 4.442 3.960 0.000 0.000 0.301 78 G C -2.028 172.877 174.900 0.009 0.000 1.339 78 G CA -0.847 44.262 45.100 0.015 0.000 0.803 78 G HN 0.612 nan 8.290 nan 0.000 0.482 79 D N 0.828 121.231 120.400 0.006 0.000 2.524 79 D HA 0.486 5.126 4.640 0.000 0.000 0.222 79 D C 0.030 176.331 176.300 0.002 0.000 1.142 79 D CA 0.288 54.289 54.000 0.002 0.000 0.973 79 D CB 1.067 41.868 40.800 0.001 0.000 1.025 79 D HN 0.366 nan 8.370 nan 0.000 0.519 80 T N 1.328 115.883 114.554 0.001 0.000 2.795 80 T HA 0.300 4.650 4.350 0.000 0.000 0.282 80 T C -1.391 173.304 174.700 -0.009 0.000 0.980 80 T CA -2.061 60.038 62.100 -0.002 0.000 1.012 80 T CB 1.227 70.098 68.868 0.005 0.000 0.936 80 T HN 0.053 nan 8.240 nan 0.000 0.457 81 P HA 0.117 nan 4.420 nan 0.000 0.222 81 P C 0.272 177.561 177.300 -0.018 0.000 1.147 81 P CA 0.687 63.778 63.100 -0.014 0.000 0.790 81 P CB -0.267 31.424 31.700 -0.015 0.000 0.780 82 I N -4.524 116.034 120.570 -0.020 0.000 2.841 82 I HA 0.379 4.549 4.170 0.000 0.000 0.298 82 I C -1.433 174.668 176.117 -0.027 0.000 1.304 82 I CA -1.279 60.004 61.300 -0.028 0.000 1.019 82 I CB 2.030 40.012 38.000 -0.030 0.000 1.282 82 I HN -0.339 nan 8.210 nan 0.000 0.432 83 N N 6.029 124.701 118.700 -0.046 0.000 2.470 83 N HA 0.475 5.215 4.740 0.000 0.000 0.268 83 N C -0.990 174.491 175.510 -0.048 0.000 1.136 83 N CA -0.517 52.505 53.050 -0.047 0.000 0.961 83 N CB 0.846 39.278 38.487 -0.092 0.000 1.067 83 N HN 0.375 nan 8.380 nan 0.000 0.468 84 I N 2.651 123.237 120.570 0.027 0.000 2.433 84 I HA 0.348 4.519 4.170 0.000 0.000 0.292 84 I C -0.684 175.598 176.117 0.274 0.000 1.001 84 I CA -0.505 60.842 61.300 0.078 0.000 1.119 84 I CB 0.895 38.935 38.000 0.067 0.000 1.289 84 I HN 0.382 nan 8.210 nan 0.000 0.438 85 F N 3.892 123.822 119.950 -0.034 0.000 2.375 85 F HA 0.627 5.154 4.527 0.000 0.000 0.361 85 F C 0.805 176.581 175.800 -0.040 0.000 1.117 85 F CA -0.964 57.016 58.000 -0.034 0.000 1.037 85 F CB 1.443 40.417 39.000 -0.043 0.000 1.192 85 F HN 0.513 nan 8.300 nan 0.000 0.452 86 G N 3.523 112.375 108.800 0.087 0.000 2.583 86 G HA2 0.290 4.250 3.960 0.000 0.000 0.280 86 G HA3 0.290 4.250 3.960 0.000 0.000 0.280 86 G C 1.005 175.892 174.900 -0.022 0.000 1.376 86 G CA -0.604 44.511 45.100 0.024 0.000 1.043 86 G HN 0.561 nan 8.290 nan 0.000 0.538 87 R N -0.312 120.173 120.500 -0.024 0.000 2.127 87 R HA -0.167 4.174 4.340 0.000 0.000 0.238 87 R C 2.421 178.692 176.300 -0.048 0.000 1.134 87 R CA 1.869 57.950 56.100 -0.033 0.000 0.975 87 R CB -0.419 29.867 30.300 -0.023 0.000 0.865 87 R HN 0.792 nan 8.270 nan 0.000 0.447 88 N N 0.185 118.851 118.700 -0.056 0.000 2.205 88 N HA -0.170 4.570 4.740 0.000 0.000 0.186 88 N C 1.604 177.049 175.510 -0.110 0.000 1.015 88 N CA 1.161 54.169 53.050 -0.071 0.000 0.862 88 N CB -0.164 38.283 38.487 -0.068 0.000 0.986 88 N HN 0.175 nan 8.380 nan 0.000 0.429 89 I N 0.315 120.788 120.570 -0.161 0.000 2.494 89 I HA -0.054 4.116 4.170 0.000 0.000 0.250 89 I C 2.056 178.095 176.117 -0.129 0.000 1.112 89 I CA 0.436 61.594 61.300 -0.236 0.000 1.438 89 I CB -0.016 37.642 38.000 -0.569 0.000 1.111 89 I HN 0.143 nan 8.210 nan 0.000 0.431 90 L N -0.474 120.701 121.223 -0.079 0.000 2.191 90 L HA -0.186 4.154 4.340 0.000 0.000 0.212 90 L C 2.516 179.363 176.870 -0.039 0.000 1.103 90 L CA 1.225 56.038 54.840 -0.044 0.000 0.769 90 L CB -0.988 41.048 42.059 -0.039 0.000 0.908 90 L HN 0.243 nan 8.230 nan 0.000 0.438 91 T N -0.192 114.336 114.554 -0.043 0.000 2.777 91 T HA -0.084 4.266 4.350 0.000 0.000 0.266 91 T C 1.933 176.615 174.700 -0.029 0.000 1.040 91 T CA 1.336 63.416 62.100 -0.032 0.000 1.141 91 T CB 0.026 68.874 68.868 -0.033 0.000 0.868 91 T HN 0.440 nan 8.240 nan 0.000 0.444 92 A N 0.683 123.478 122.820 -0.041 0.000 2.015 92 A HA 0.122 4.442 4.320 0.000 0.000 0.219 92 A C 2.063 179.634 177.584 -0.022 0.000 1.163 92 A CA 1.011 53.026 52.037 -0.036 0.000 0.646 92 A CB -0.523 18.442 19.000 -0.059 0.000 0.806 92 A HN 0.557 nan 8.150 nan 0.000 0.448 93 L N -1.321 119.891 121.223 -0.019 0.000 2.509 93 L HA 0.202 4.542 4.340 0.000 0.000 0.222 93 L C 1.539 178.415 176.870 0.010 0.000 1.123 93 L CA 0.461 55.304 54.840 0.005 0.000 0.856 93 L CB -0.327 41.742 42.059 0.017 0.000 0.985 93 L HN 0.528 nan 8.230 nan 0.000 0.456 94 G N 1.050 109.850 108.800 0.001 0.000 2.225 94 G HA2 -0.317 3.643 3.960 0.000 0.000 0.264 94 G HA3 -0.317 3.643 3.960 0.000 0.000 0.264 94 G C 0.056 174.962 174.900 0.010 0.000 1.060 94 G CA 0.127 45.230 45.100 0.005 0.000 0.833 94 G HN 0.252 nan 8.290 nan 0.000 0.498 95 M N 0.710 120.311 119.600 0.001 0.000 2.288 95 M HA 0.603 5.083 4.480 0.000 0.000 0.334 95 M C 0.676 176.971 176.300 -0.008 0.000 1.150 95 M CA 0.300 55.599 55.300 -0.002 0.000 1.118 95 M CB 1.312 33.896 32.600 -0.027 0.000 1.501 95 M HN 0.850 nan 8.290 nan 0.000 0.462 96 S N 2.910 118.607 115.700 -0.004 0.000 2.565 96 S HA 0.569 5.039 4.470 0.000 0.000 0.269 96 S C -1.562 173.035 174.600 -0.006 0.000 1.153 96 S CA -1.096 57.100 58.200 -0.007 0.000 0.835 96 S CB 1.448 64.648 63.200 0.001 0.000 1.122 96 S HN 0.632 nan 8.310 nan 0.000 0.462 97 L N 2.476 123.692 121.223 -0.013 0.000 2.264 97 L HA 0.561 4.901 4.340 0.000 0.000 0.289 97 L C -0.477 176.387 176.870 -0.010 0.000 1.044 97 L CA -0.016 54.816 54.840 -0.015 0.000 0.807 97 L CB 0.228 42.273 42.059 -0.024 0.000 1.192 97 L HN 0.846 nan 8.230 nan 0.000 0.425 98 N N 4.039 122.735 118.700 -0.007 0.000 2.292 98 N HA 0.633 5.373 4.740 0.000 0.000 0.303 98 N C -1.479 174.022 175.510 -0.014 0.000 1.140 98 N CA -0.795 52.252 53.050 -0.006 0.000 0.788 98 N CB 2.652 41.141 38.487 0.003 0.000 1.361 98 N HN 0.366 nan 8.380 nan 0.000 0.489 99 L N 0.000 121.214 121.223 -0.014 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 99 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502