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 1ivq_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTLEYK 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 0.000 177.365 177.300 0.109 0.000 1.155 1 P CA 0.000 63.156 63.100 0.094 0.000 0.800 1 P CB 0.000 31.891 31.700 0.318 0.000 0.726 2 Q N 0.148 119.993 119.800 0.074 0.000 2.913 2 Q HA 0.439 4.762 4.340 -0.028 0.000 0.213 2 Q C -2.190 173.791 176.000 -0.030 0.000 0.981 2 Q CA -0.378 55.510 55.803 0.142 0.000 1.133 2 Q CB 0.317 29.089 28.738 0.058 0.000 1.839 2 Q HN 0.265 nan 8.270 nan 0.000 0.540 3 F N 1.511 121.467 119.950 0.009 0.000 2.427 3 F HA 0.502 5.012 4.527 -0.027 0.000 0.348 3 F C 0.186 175.979 175.800 -0.011 0.000 1.125 3 F CA -0.520 57.484 58.000 0.007 0.000 0.989 3 F CB 2.296 41.298 39.000 0.002 0.000 1.165 3 F HN 0.299 nan 8.300 nan 0.000 0.442 4 S N 3.671 119.438 115.700 0.112 0.000 2.562 4 S HA 0.391 4.844 4.470 -0.028 0.000 0.275 4 S C 0.205 174.798 174.600 -0.012 0.000 1.281 4 S CA -0.617 57.597 58.200 0.024 0.000 1.045 4 S CB 0.894 64.160 63.200 0.111 0.000 0.962 4 S HN 0.326 nan 8.310 nan 0.000 0.503 5 L N 2.790 123.905 121.223 -0.180 0.000 2.998 5 L HA 0.243 4.566 4.340 -0.028 0.000 0.234 5 L C 0.261 177.033 176.870 -0.163 0.000 1.350 5 L CA 0.012 54.775 54.840 -0.127 0.000 1.202 5 L CB -1.816 40.165 42.059 -0.129 0.000 1.583 5 L HN 0.799 nan 8.230 nan 0.000 0.456 6 W N 0.059 121.378 121.300 0.031 0.000 2.737 6 W HA 0.096 4.740 4.660 -0.028 0.000 0.262 6 W C 1.114 177.644 176.519 0.018 0.000 1.282 6 W CA -0.011 57.346 57.345 0.019 0.000 1.386 6 W CB 0.667 30.134 29.460 0.011 0.000 1.099 6 W HN -0.017 nan 8.180 nan 0.000 0.621 7 K N 0.695 121.226 120.400 0.219 0.000 2.375 7 K HA 0.375 4.678 4.320 -0.028 0.000 0.249 7 K C -0.318 176.341 176.600 0.098 0.000 0.942 7 K CA -1.033 55.336 56.287 0.137 0.000 0.806 7 K CB 2.164 34.740 32.500 0.128 0.000 1.227 7 K HN -0.224 nan 8.250 nan 0.000 0.430 8 R N 1.679 122.220 120.500 0.070 0.000 2.570 8 R HA 0.071 4.394 4.340 -0.028 0.000 0.277 8 R C -2.133 174.211 176.300 0.074 0.000 1.039 8 R CA -1.316 54.815 56.100 0.052 0.000 1.065 8 R CB -0.271 30.047 30.300 0.029 0.000 0.964 8 R HN 0.166 nan 8.270 nan 0.000 0.428 9 P HA 0.036 nan 4.420 nan 0.000 0.268 9 P C -1.017 176.319 177.300 0.060 0.000 1.282 9 P CA 0.085 63.257 63.100 0.120 0.000 0.880 9 P CB 0.584 32.306 31.700 0.037 0.000 0.971 10 V N 5.339 125.308 119.914 0.092 0.000 2.409 10 V HA 0.468 4.571 4.120 -0.028 0.000 0.291 10 V C 0.137 176.263 176.094 0.052 0.000 1.020 10 V CA -0.578 61.740 62.300 0.029 0.000 0.848 10 V CB 2.224 34.050 31.823 0.004 0.000 0.990 10 V HN 0.250 nan 8.190 nan 0.000 0.430 11 V N 4.222 124.128 119.914 -0.014 0.000 3.141 11 V HA 0.687 4.790 4.120 -0.028 0.000 0.312 11 V C -0.294 175.743 176.094 -0.095 0.000 1.157 11 V CA -0.210 62.090 62.300 -0.001 0.000 1.041 11 V CB 3.191 35.044 31.823 0.050 0.000 1.071 11 V HN 0.866 nan 8.190 nan 0.000 0.441 12 T N 3.436 117.950 114.554 -0.066 0.000 2.770 12 T HA 0.818 5.151 4.350 -0.028 0.000 0.283 12 T C -0.347 174.289 174.700 -0.107 0.000 0.988 12 T CA 0.213 62.236 62.100 -0.128 0.000 0.957 12 T CB 1.110 69.919 68.868 -0.098 0.000 0.930 12 T HN 1.110 nan 8.240 nan 0.000 0.443 13 A N 3.099 125.810 122.820 -0.182 0.000 2.387 13 A HA 0.858 5.161 4.320 -0.028 0.000 0.303 13 A C -1.815 175.682 177.584 -0.146 0.000 1.145 13 A CA -0.762 51.257 52.037 -0.031 0.000 0.801 13 A CB 1.183 20.177 19.000 -0.009 0.000 1.342 13 A HN 0.787 nan 8.150 nan 0.000 0.440 14 Y N 0.100 120.448 120.300 0.079 0.000 2.326 14 Y HA 0.461 4.993 4.550 -0.029 0.000 0.331 14 Y C 0.074 176.027 175.900 0.090 0.000 0.962 14 Y CA -0.092 58.046 58.100 0.063 0.000 1.167 14 Y CB 1.748 40.236 38.460 0.046 0.000 1.148 14 Y HN 0.455 nan 8.280 nan 0.000 0.463 15 I N 3.979 124.659 120.570 0.182 0.000 2.541 15 I HA 0.144 4.297 4.170 -0.028 0.000 0.295 15 I C -0.383 175.796 176.117 0.103 0.000 1.137 15 I CA 0.195 61.580 61.300 0.142 0.000 1.256 15 I CB -0.310 37.766 38.000 0.128 0.000 1.648 15 I HN 0.720 nan 8.210 nan 0.000 0.570 16 E N 2.415 122.692 120.200 0.128 0.000 2.285 16 E HA -0.160 4.173 4.350 -0.028 0.000 0.229 16 E C 0.948 177.610 176.600 0.103 0.000 1.206 16 E CA 0.310 56.759 56.400 0.082 0.000 0.696 16 E CB -1.271 28.450 29.700 0.034 0.000 1.207 16 E HN 0.950 nan 8.360 nan 0.000 0.407 17 G N 0.826 109.730 108.800 0.173 0.000 2.284 17 G HA2 -0.411 3.532 3.960 -0.028 0.000 0.261 17 G HA3 -0.411 3.532 3.960 -0.028 0.000 0.261 17 G C 0.260 175.372 174.900 0.352 0.000 0.997 17 G CA 0.782 46.017 45.100 0.226 0.000 0.621 17 G HN 0.380 nan 8.290 nan 0.000 0.534 18 Q N 1.751 121.678 119.800 0.211 0.000 2.307 18 Q HA 0.402 4.725 4.340 -0.028 0.000 0.261 18 Q C -2.408 173.570 176.000 -0.036 0.000 1.051 18 Q CA -1.555 54.298 55.803 0.083 0.000 0.911 18 Q CB 1.074 29.836 28.738 0.040 0.000 1.227 18 Q HN 0.286 nan 8.270 nan 0.000 0.418 19 P HA 0.062 nan 4.420 nan 0.000 0.276 19 P C -1.055 176.067 177.300 -0.297 0.000 1.230 19 P CA -0.259 62.500 63.100 -0.568 0.000 0.776 19 P CB 0.950 32.346 31.700 -0.507 0.000 0.888 20 V N -0.360 119.376 119.914 -0.296 0.000 3.049 20 V HA 0.515 4.618 4.120 -0.028 0.000 0.309 20 V C -0.762 175.194 176.094 -0.231 0.000 1.148 20 V CA -0.926 61.252 62.300 -0.203 0.000 0.990 20 V CB 2.481 34.219 31.823 -0.142 0.000 1.039 20 V HN 0.315 nan 8.190 nan 0.000 0.430 21 E N 2.230 122.319 120.200 -0.186 0.000 2.035 21 E HA 0.517 4.850 4.350 -0.028 0.000 0.271 21 E C -0.517 175.951 176.600 -0.219 0.000 0.953 21 E CA -0.412 55.880 56.400 -0.179 0.000 0.777 21 E CB 1.838 31.468 29.700 -0.116 0.000 1.104 21 E HN 0.923 nan 8.360 nan 0.000 0.408 22 V N 1.727 121.440 119.914 -0.334 0.000 2.547 22 V HA 0.495 4.598 4.120 -0.028 0.000 0.299 22 V C -0.389 175.547 176.094 -0.264 0.000 1.040 22 V CA -1.163 60.886 62.300 -0.418 0.000 0.913 22 V CB 1.449 32.632 31.823 -1.067 0.000 0.992 22 V HN 0.454 nan 8.190 nan 0.000 0.449 23 L N 5.104 126.229 121.223 -0.163 0.000 2.305 23 L HA 0.492 4.815 4.340 -0.028 0.000 0.281 23 L C -0.195 176.647 176.870 -0.046 0.000 1.085 23 L CA -0.077 54.717 54.840 -0.076 0.000 0.813 23 L CB 0.719 42.753 42.059 -0.042 0.000 1.157 23 L HN 0.744 nan 8.230 nan 0.000 0.436 24 L N 5.299 126.488 121.223 -0.056 0.000 2.401 24 L HA 0.237 4.560 4.340 -0.028 0.000 0.283 24 L C -0.436 176.406 176.870 -0.046 0.000 1.151 24 L CA -0.017 54.782 54.840 -0.068 0.000 0.942 24 L CB -0.125 41.817 42.059 -0.195 0.000 1.283 24 L HN 0.622 nan 8.230 nan 0.000 0.442 25 D N 1.453 121.850 120.400 -0.005 0.000 2.454 25 D HA 0.093 4.716 4.640 -0.028 0.000 0.225 25 D C 1.277 177.569 176.300 -0.013 0.000 1.081 25 D CA -0.273 53.722 54.000 -0.008 0.000 0.864 25 D CB 1.495 42.301 40.800 0.009 0.000 1.040 25 D HN 0.494 nan 8.370 nan 0.000 0.517 26 T N -0.278 114.259 114.554 -0.029 0.000 3.085 26 T HA 0.064 4.397 4.350 -0.028 0.000 0.263 26 T C 1.591 176.277 174.700 -0.024 0.000 1.127 26 T CA 0.619 62.701 62.100 -0.030 0.000 1.103 26 T CB 0.203 69.047 68.868 -0.039 0.000 0.921 26 T HN 0.277 nan 8.240 nan 0.000 0.510 27 G N 0.605 109.392 108.800 -0.022 0.000 2.744 27 G HA2 0.528 4.471 3.960 -0.028 0.000 0.211 27 G HA3 0.528 4.471 3.960 -0.028 0.000 0.211 27 G C 0.597 175.486 174.900 -0.019 0.000 1.146 27 G CA 0.096 45.183 45.100 -0.021 0.000 0.787 27 G HN 0.797 nan 8.290 nan 0.000 0.534 28 A N 0.160 122.972 122.820 -0.013 0.000 2.322 28 A HA 0.542 4.845 4.320 -0.028 0.000 0.269 28 A C 0.584 178.161 177.584 -0.012 0.000 1.094 28 A CA -0.247 51.784 52.037 -0.010 0.000 0.807 28 A CB 0.746 19.750 19.000 0.006 0.000 1.047 28 A HN 0.058 nan 8.150 nan 0.000 0.487 29 D N -0.451 119.941 120.400 -0.013 0.000 2.388 29 D HA 0.107 4.730 4.640 -0.028 0.000 0.208 29 D C -0.299 175.992 176.300 -0.015 0.000 1.035 29 D CA 0.768 54.759 54.000 -0.014 0.000 0.875 29 D CB 0.450 41.242 40.800 -0.013 0.000 0.984 29 D HN 0.589 nan 8.370 nan 0.000 0.508 30 D N -0.653 119.741 120.400 -0.009 0.000 2.585 30 D HA 0.425 5.048 4.640 -0.028 0.000 0.254 30 D C -0.605 175.698 176.300 0.006 0.000 1.067 30 D CA -0.405 53.591 54.000 -0.007 0.000 1.090 30 D CB 1.940 42.740 40.800 0.000 0.000 1.408 30 D HN -0.296 nan 8.370 nan 0.000 0.554 31 S N -0.197 115.510 115.700 0.013 0.000 2.536 31 S HA 0.665 5.118 4.470 -0.028 0.000 0.287 31 S C -0.347 174.302 174.600 0.082 0.000 1.101 31 S CA -0.682 57.554 58.200 0.059 0.000 0.950 31 S CB 1.415 64.619 63.200 0.006 0.000 1.056 31 S HN 0.250 nan 8.310 nan 0.000 0.481 32 I N 2.277 122.913 120.570 0.110 0.000 2.608 32 I HA 0.754 4.907 4.170 -0.028 0.000 0.295 32 I C -0.773 175.410 176.117 0.111 0.000 1.049 32 I CA -1.136 60.221 61.300 0.094 0.000 1.063 32 I CB 2.016 40.049 38.000 0.056 0.000 1.248 32 I HN 0.495 nan 8.210 nan 0.000 0.424 33 V N 2.889 122.863 119.914 0.100 0.000 3.147 33 V HA 0.948 5.051 4.120 -0.028 0.000 0.306 33 V C -1.281 174.844 176.094 0.052 0.000 1.209 33 V CA -0.336 62.010 62.300 0.077 0.000 1.023 33 V CB 2.023 33.910 31.823 0.106 0.000 1.059 33 V HN 0.911 nan 8.190 nan 0.000 0.435 34 A N 2.408 125.244 122.820 0.026 0.000 2.337 34 A HA 0.850 5.153 4.320 -0.028 0.000 0.331 34 A C 0.910 178.499 177.584 0.007 0.000 1.137 34 A CA -0.219 51.827 52.037 0.016 0.000 0.807 34 A CB 0.986 19.990 19.000 0.005 0.000 1.250 34 A HN 2.869 nan 8.150 nan 0.000 0.468 35 G N 0.308 109.112 108.800 0.007 0.000 2.372 35 G HA2 -0.121 3.822 3.960 -0.028 0.000 0.297 35 G HA3 -0.121 3.822 3.960 -0.028 0.000 0.297 35 G C -0.315 174.584 174.900 -0.002 0.000 1.005 35 G CA 0.497 45.597 45.100 0.001 0.000 1.173 35 G HN 0.667 nan 8.290 nan 0.000 0.511 36 I N -0.236 120.335 120.570 0.002 0.000 2.582 36 I HA 0.422 4.575 4.170 -0.028 0.000 0.292 36 I C -0.053 176.044 176.117 -0.034 0.000 1.066 36 I CA -1.614 59.679 61.300 -0.011 0.000 1.053 36 I CB 2.047 40.049 38.000 0.004 0.000 1.241 36 I HN 0.328 nan 8.210 nan 0.000 0.421 37 E N 6.182 126.352 120.200 -0.049 0.000 2.167 37 E HA 0.390 4.723 4.350 -0.028 0.000 0.284 37 E C -0.442 176.061 176.600 -0.161 0.000 1.016 37 E CA 0.100 56.455 56.400 -0.075 0.000 0.817 37 E CB 0.791 30.465 29.700 -0.043 0.000 1.080 37 E HN 0.552 nan 8.360 nan 0.000 0.397 38 L N 3.710 124.740 121.223 -0.322 0.000 3.086 38 L HA 0.461 4.784 4.340 -0.028 0.000 0.274 38 L C 0.780 177.309 176.870 -0.569 0.000 1.184 38 L CA 0.257 54.746 54.840 -0.585 0.000 1.002 38 L CB 0.118 41.569 42.059 -1.013 0.000 1.383 38 L HN 0.839 nan 8.230 nan 0.000 0.582 39 G N 0.988 109.639 108.800 -0.248 0.000 2.549 39 G HA2 -0.234 3.709 3.960 -0.028 0.000 0.404 39 G HA3 -0.234 3.709 3.960 -0.028 0.000 0.404 39 G C -0.218 174.876 174.900 0.322 0.000 1.292 39 G CA -0.184 44.920 45.100 0.007 0.000 0.935 39 G HN 0.134 nan 8.290 nan 0.000 0.512 40 N N 0.339 119.235 118.700 0.327 0.000 2.236 40 N HA 0.129 4.852 4.740 -0.028 0.000 0.196 40 N C 1.104 176.711 175.510 0.162 0.000 1.114 40 N CA 0.858 54.144 53.050 0.394 0.000 0.859 40 N CB -0.039 38.581 38.487 0.222 0.000 0.982 40 N HN 1.135 nan 8.380 nan 0.000 0.493 41 N N 0.931 119.785 118.700 0.256 0.000 3.324 41 N HA 0.191 4.914 4.740 -0.028 0.000 0.302 41 N C -0.481 175.034 175.510 0.008 0.000 1.360 41 N CA -0.619 52.453 53.050 0.037 0.000 1.190 41 N CB -0.889 37.650 38.487 0.087 0.000 1.462 41 N HN 0.275 nan 8.380 nan 0.000 0.532 42 Y N -2.007 118.198 120.300 -0.158 0.000 2.534 42 Y HA 0.809 5.350 4.550 -0.016 0.000 0.329 42 Y C 0.347 176.076 175.900 -0.286 0.000 1.154 42 Y CA -2.100 55.665 58.100 -0.559 0.000 1.192 42 Y CB 1.320 39.206 38.460 -0.957 0.000 1.275 42 Y HN 0.041 nan 8.280 nan 0.000 0.491 43 S N 2.804 118.453 115.700 -0.083 0.000 2.640 43 S HA 0.518 4.971 4.470 -0.028 0.000 0.320 43 S C -2.947 171.658 174.600 0.009 0.000 1.097 43 S CA -1.781 56.400 58.200 -0.032 0.000 1.092 43 S CB 0.559 63.730 63.200 -0.048 0.000 0.988 43 S HN 0.466 nan 8.310 nan 0.000 0.470 44 P HA 0.311 nan 4.420 nan 0.000 0.276 44 P C -0.987 176.323 177.300 0.017 0.000 1.235 44 P CA -0.167 62.957 63.100 0.039 0.000 0.772 44 P CB 0.402 32.138 31.700 0.060 0.000 0.871 45 K N 3.085 123.493 120.400 0.013 0.000 2.579 45 K HA 0.652 4.955 4.320 -0.028 0.000 0.284 45 K C -1.377 175.251 176.600 0.047 0.000 0.990 45 K CA -1.041 55.262 56.287 0.026 0.000 0.880 45 K CB 1.572 34.086 32.500 0.023 0.000 1.488 45 K HN 0.396 nan 8.250 nan 0.000 0.425 46 I N -0.367 120.251 120.570 0.079 0.000 2.603 46 I HA 0.702 4.855 4.170 -0.028 0.000 0.300 46 I C -1.386 174.857 176.117 0.210 0.000 1.017 46 I CA -1.059 60.331 61.300 0.151 0.000 1.098 46 I CB 2.076 40.165 38.000 0.150 0.000 1.279 46 I HN 0.425 nan 8.210 nan 0.000 0.437 47 V N 4.135 124.171 119.914 0.202 0.000 2.914 47 V HA 0.901 5.004 4.120 -0.028 0.000 0.314 47 V C 0.208 176.201 176.094 -0.167 0.000 1.084 47 V CA -0.184 62.159 62.300 0.072 0.000 0.963 47 V CB 2.111 33.940 31.823 0.010 0.000 1.025 47 V HN 1.062 nan 8.190 nan 0.000 0.432 48 G N 1.584 110.093 108.800 -0.486 0.000 2.498 48 G HA2 0.805 4.748 3.960 -0.028 0.000 0.312 48 G HA3 0.805 4.748 3.960 -0.028 0.000 0.312 48 G C -0.345 174.251 174.900 -0.506 0.000 1.230 48 G CA 0.024 44.443 45.100 -1.134 0.000 0.968 48 G HN 1.253 nan 8.290 nan 0.000 0.481 49 G N -0.678 107.866 108.800 -0.427 0.000 2.933 49 G HA2 0.448 4.391 3.960 -0.028 0.000 0.203 49 G HA3 0.448 4.391 3.960 -0.028 0.000 0.203 49 G C -1.229 173.565 174.900 -0.176 0.000 1.170 49 G CA -0.594 44.374 45.100 -0.220 0.000 0.880 49 G HN 0.539 nan 8.290 nan 0.000 0.573 50 I N 1.934 122.438 120.570 -0.110 0.000 2.325 50 I HA 0.495 4.648 4.170 -0.028 0.000 0.291 50 I C 1.395 177.475 176.117 -0.062 0.000 1.019 50 I CA 1.106 62.364 61.300 -0.070 0.000 1.302 50 I CB 0.081 38.053 38.000 -0.047 0.000 1.401 50 I HN 1.357 nan 8.210 nan 0.000 0.485 51 G N 4.301 113.075 108.800 -0.044 0.000 2.232 51 G HA2 -0.010 3.933 3.960 -0.028 0.000 0.226 51 G HA3 -0.010 3.933 3.960 -0.028 0.000 0.226 51 G C 0.562 175.456 174.900 -0.009 0.000 0.996 51 G CA 0.027 45.114 45.100 -0.021 0.000 0.626 51 G HN 1.502 nan 8.290 nan 0.000 0.509 52 G N -1.122 107.643 108.800 -0.059 0.000 2.297 52 G HA2 0.384 4.327 3.960 -0.028 0.000 0.209 52 G HA3 0.384 4.327 3.960 -0.028 0.000 0.209 52 G C -0.475 174.273 174.900 -0.254 0.000 1.267 52 G CA -0.153 44.923 45.100 -0.041 0.000 1.127 52 G HN 1.062 nan 8.290 nan 0.000 0.498 53 F N 0.982 120.931 119.950 -0.001 0.000 2.399 53 F HA 0.819 5.329 4.527 -0.030 0.000 0.328 53 F C 1.053 176.852 175.800 -0.001 0.000 1.084 53 F CA -0.006 57.993 58.000 -0.001 0.000 1.053 53 F CB 1.716 40.715 39.000 -0.002 0.000 1.209 53 F HN 0.661 nan 8.300 nan 0.000 0.502 54 I N -0.522 120.153 120.570 0.176 0.000 2.827 54 I HA 0.479 4.632 4.170 -0.028 0.000 0.298 54 I C -1.516 174.665 176.117 0.107 0.000 1.235 54 I CA -0.853 60.508 61.300 0.102 0.000 1.021 54 I CB 2.323 40.348 38.000 0.042 0.000 1.259 54 I HN 0.391 nan 8.210 nan 0.000 0.427 55 N N 4.250 122.992 118.700 0.070 0.000 2.419 55 N HA 0.380 5.103 4.740 -0.028 0.000 0.264 55 N C -0.404 175.119 175.510 0.022 0.000 1.031 55 N CA -0.098 52.979 53.050 0.046 0.000 0.951 55 N CB 1.931 40.434 38.487 0.026 0.000 1.101 55 N HN 0.869 nan 8.380 nan 0.000 0.488 56 T N -0.577 113.987 114.554 0.018 0.000 2.804 56 T HA 0.687 5.020 4.350 -0.028 0.000 0.272 56 T C -0.288 174.392 174.700 -0.034 0.000 0.986 56 T CA -0.751 61.350 62.100 0.003 0.000 0.999 56 T CB 1.110 69.991 68.868 0.020 0.000 1.307 56 T HN 0.216 nan 8.240 nan 0.000 0.586 57 L N 0.842 122.028 121.223 -0.062 0.000 2.491 57 L HA 0.452 4.775 4.340 -0.028 0.000 0.267 57 L C -0.457 176.288 176.870 -0.209 0.000 0.971 57 L CA -0.695 54.045 54.840 -0.167 0.000 0.857 57 L CB 1.994 43.862 42.059 -0.318 0.000 1.226 57 L HN 0.850 nan 8.230 nan 0.000 0.408 58 E N 3.163 123.262 120.200 -0.170 0.000 2.152 58 E HA 0.232 4.565 4.350 -0.028 0.000 0.285 58 E C -1.575 174.919 176.600 -0.177 0.000 1.043 58 E CA -0.441 55.890 56.400 -0.115 0.000 0.839 58 E CB 0.630 30.306 29.700 -0.039 0.000 1.069 58 E HN 0.353 nan 8.360 nan 0.000 0.399 59 Y N 3.896 124.239 120.300 0.072 0.000 2.417 59 Y HA 0.282 4.824 4.550 -0.013 0.000 0.336 59 Y C -0.036 175.881 175.900 0.028 0.000 0.961 59 Y CA -0.819 57.319 58.100 0.064 0.000 1.215 59 Y CB 1.143 39.647 38.460 0.073 0.000 1.120 59 Y HN 0.285 nan 8.280 nan 0.000 0.499 60 K N 2.001 122.489 120.400 0.145 0.000 2.143 60 K HA 0.213 4.516 4.320 -0.028 0.000 0.272 60 K C 0.108 176.752 176.600 0.073 0.000 1.001 60 K CA -0.705 55.628 56.287 0.077 0.000 0.915 60 K CB 0.677 33.200 32.500 0.039 0.000 1.047 60 K HN 0.768 nan 8.250 nan 0.000 0.458 61 N N 0.810 119.535 118.700 0.041 0.000 2.753 61 N HA -0.162 4.561 4.740 -0.028 0.000 0.252 61 N C -1.493 174.035 175.510 0.030 0.000 1.071 61 N CA -0.325 52.741 53.050 0.027 0.000 0.690 61 N CB -0.328 38.173 38.487 0.023 0.000 0.906 61 N HN 0.158 nan 8.380 nan 0.000 0.552 62 V N 1.905 121.833 119.914 0.024 0.000 2.427 62 V HA 0.231 4.334 4.120 -0.028 0.000 0.286 62 V C 0.453 176.551 176.094 0.005 0.000 1.034 62 V CA -0.505 61.805 62.300 0.017 0.000 0.893 62 V CB 1.551 33.387 31.823 0.022 0.000 0.982 62 V HN 0.330 nan 8.190 nan 0.000 0.452 63 E N 5.970 126.176 120.200 0.011 0.000 2.283 63 E HA 0.626 4.959 4.350 -0.028 0.000 0.278 63 E C -1.108 175.514 176.600 0.036 0.000 1.027 63 E CA -0.464 55.944 56.400 0.014 0.000 0.843 63 E CB 1.410 31.119 29.700 0.015 0.000 1.062 63 E HN 0.576 nan 8.360 nan 0.000 0.401 64 I N 1.708 122.301 120.570 0.039 0.000 3.067 64 I HA 0.380 4.533 4.170 -0.028 0.000 0.312 64 I C -0.416 175.765 176.117 0.106 0.000 1.073 64 I CA -0.953 60.403 61.300 0.092 0.000 1.016 64 I CB 2.245 40.259 38.000 0.023 0.000 1.227 64 I HN 0.675 nan 8.210 nan 0.000 0.456 65 E N 2.991 123.296 120.200 0.174 0.000 2.448 65 E HA 0.519 4.852 4.350 -0.028 0.000 0.288 65 E C -2.073 174.657 176.600 0.217 0.000 0.936 65 E CA -0.302 56.191 56.400 0.155 0.000 0.809 65 E CB 1.688 31.460 29.700 0.120 0.000 1.408 65 E HN 0.396 nan 8.360 nan 0.000 0.393 66 V N 3.245 123.271 119.914 0.186 0.000 3.001 66 V HA 0.402 4.505 4.120 -0.028 0.000 0.314 66 V C 0.821 177.001 176.094 0.143 0.000 1.099 66 V CA -1.152 61.264 62.300 0.193 0.000 0.989 66 V CB 1.745 33.719 31.823 0.252 0.000 1.040 66 V HN 0.832 nan 8.190 nan 0.000 0.434 67 L N 3.058 124.365 121.223 0.141 0.000 4.146 67 L HA -0.262 4.061 4.340 -0.028 0.000 0.476 67 L C 0.711 177.643 176.870 0.102 0.000 1.127 67 L CA 0.426 55.345 54.840 0.132 0.000 0.669 67 L CB -1.521 40.630 42.059 0.153 0.000 1.517 67 L HN 0.987 nan 8.230 nan 0.000 0.782 68 N N -1.253 117.502 118.700 0.091 0.000 2.725 68 N HA -0.174 4.549 4.740 -0.028 0.000 0.249 68 N C -0.086 175.457 175.510 0.055 0.000 1.103 68 N CA 1.371 54.460 53.050 0.065 0.000 0.707 68 N CB -0.493 38.026 38.487 0.053 0.000 1.043 68 N HN 0.512 nan 8.380 nan 0.000 0.553 69 K N 0.191 120.628 120.400 0.063 0.000 2.468 69 K HA 0.665 4.968 4.320 -0.028 0.000 0.252 69 K C 0.037 176.668 176.600 0.052 0.000 0.932 69 K CA -0.318 55.999 56.287 0.050 0.000 0.794 69 K CB 1.509 34.039 32.500 0.051 0.000 1.241 69 K HN 0.218 nan 8.250 nan 0.000 0.428 70 K N 0.947 121.368 120.400 0.034 0.000 2.213 70 K HA 0.737 5.040 4.320 -0.028 0.000 0.270 70 K C -0.226 176.385 176.600 0.019 0.000 1.002 70 K CA -0.622 55.684 56.287 0.030 0.000 0.868 70 K CB 0.782 33.293 32.500 0.017 0.000 1.093 70 K HN 0.627 nan 8.250 nan 0.000 0.454 71 V N -1.663 118.260 119.914 0.014 0.000 3.102 71 V HA 0.771 4.874 4.120 -0.028 0.000 0.312 71 V C -0.572 175.513 176.094 -0.015 0.000 1.135 71 V CA -1.339 60.956 62.300 -0.009 0.000 1.022 71 V CB 2.287 34.093 31.823 -0.028 0.000 1.056 71 V HN 0.749 nan 8.190 nan 0.000 0.436 72 R N 1.436 121.922 120.500 -0.023 0.000 2.407 72 R HA 0.812 5.135 4.340 -0.028 0.000 0.298 72 R C -0.344 175.935 176.300 -0.035 0.000 1.166 72 R CA 0.138 56.226 56.100 -0.020 0.000 1.006 72 R CB 1.363 31.658 30.300 -0.009 0.000 1.145 72 R HN 1.157 nan 8.270 nan 0.000 0.538 73 A N 1.390 124.177 122.820 -0.055 0.000 2.793 73 A HA 0.762 5.065 4.320 -0.028 0.000 0.236 73 A C -0.510 177.047 177.584 -0.045 0.000 1.242 73 A CA -0.427 51.568 52.037 -0.070 0.000 0.885 73 A CB 1.357 20.277 19.000 -0.132 0.000 1.436 73 A HN 0.344 nan 8.150 nan 0.000 0.483 74 T N 0.903 115.429 114.554 -0.048 0.000 2.797 74 T HA 0.588 4.921 4.350 -0.028 0.000 0.279 74 T C -0.498 174.192 174.700 -0.017 0.000 0.991 74 T CA 0.113 62.208 62.100 -0.008 0.000 0.979 74 T CB 0.458 69.323 68.868 -0.005 0.000 0.943 74 T HN 0.895 nan 8.240 nan 0.000 0.444 75 I N 0.226 120.824 120.570 0.047 0.000 2.769 75 I HA 0.763 4.916 4.170 -0.028 0.000 0.298 75 I C -1.116 175.085 176.117 0.141 0.000 1.128 75 I CA -1.297 60.044 61.300 0.068 0.000 1.031 75 I CB 2.049 40.090 38.000 0.069 0.000 1.235 75 I HN 0.507 nan 8.210 nan 0.000 0.423 76 M N 3.232 122.901 119.600 0.115 0.000 2.528 76 M HA 0.523 4.986 4.480 -0.028 0.000 0.321 76 M C -0.912 175.464 176.300 0.127 0.000 1.153 76 M CA -0.617 54.747 55.300 0.107 0.000 0.951 76 M CB 2.407 35.036 32.600 0.050 0.000 1.705 76 M HN 0.611 nan 8.290 nan 0.000 0.451 77 T N 1.286 115.919 114.554 0.131 0.000 2.801 77 T HA 0.678 5.011 4.350 -0.028 0.000 0.306 77 T C 0.036 174.766 174.700 0.049 0.000 1.020 77 T CA -0.760 61.408 62.100 0.113 0.000 0.948 77 T CB 0.902 69.872 68.868 0.169 0.000 0.962 77 T HN 0.865 nan 8.240 nan 0.000 0.465 78 G N 1.327 110.152 108.800 0.042 0.000 2.680 78 G HA2 0.594 4.537 3.960 -0.028 0.000 0.290 78 G HA3 0.594 4.537 3.960 -0.028 0.000 0.290 78 G C -1.609 173.304 174.900 0.022 0.000 1.355 78 G CA -0.884 44.231 45.100 0.025 0.000 0.903 78 G HN 0.484 nan 8.290 nan 0.000 0.474 79 D N 0.802 121.210 120.400 0.014 0.000 2.347 79 D HA 0.475 5.098 4.640 -0.028 0.000 0.235 79 D C -0.142 176.163 176.300 0.008 0.000 1.149 79 D CA 0.283 54.289 54.000 0.010 0.000 0.850 79 D CB 1.712 42.517 40.800 0.007 0.000 1.061 79 D HN 0.290 nan 8.370 nan 0.000 0.487 80 T N 1.024 115.582 114.554 0.007 0.000 2.900 80 T HA 0.414 4.747 4.350 -0.028 0.000 0.295 80 T C -1.702 172.997 174.700 -0.003 0.000 1.044 80 T CA -1.857 60.245 62.100 0.002 0.000 0.995 80 T CB 1.723 70.595 68.868 0.006 0.000 1.072 80 T HN -0.004 nan 8.240 nan 0.000 0.473 81 P HA 0.246 nan 4.420 nan 0.000 0.221 81 P C -0.058 177.233 177.300 -0.014 0.000 1.150 81 P CA 0.749 63.844 63.100 -0.009 0.000 0.800 81 P CB 0.257 31.953 31.700 -0.008 0.000 0.787 82 I N 0.209 120.771 120.570 -0.014 0.000 2.534 82 I HA 0.217 4.370 4.170 -0.028 0.000 0.288 82 I C -0.430 175.676 176.117 -0.019 0.000 1.077 82 I CA -1.066 60.221 61.300 -0.022 0.000 1.051 82 I CB 1.888 39.875 38.000 -0.022 0.000 1.234 82 I HN -0.271 nan 8.210 nan 0.000 0.425 83 N N 6.593 125.272 118.700 -0.035 0.000 2.518 83 N HA 0.457 5.180 4.740 -0.028 0.000 0.266 83 N C -0.717 174.779 175.510 -0.025 0.000 1.196 83 N CA 0.092 53.126 53.050 -0.026 0.000 0.947 83 N CB 1.135 39.584 38.487 -0.065 0.000 1.098 83 N HN 0.400 nan 8.380 nan 0.000 0.450 84 I N 1.102 121.704 120.570 0.053 0.000 2.569 84 I HA 0.341 4.494 4.170 -0.028 0.000 0.296 84 I C -0.732 175.569 176.117 0.306 0.000 1.028 84 I CA -0.640 60.718 61.300 0.096 0.000 1.082 84 I CB 1.425 39.467 38.000 0.069 0.000 1.264 84 I HN 0.199 nan 8.210 nan 0.000 0.429 85 F N 3.840 123.775 119.950 -0.026 0.000 2.451 85 F HA 0.506 5.016 4.527 -0.027 0.000 0.367 85 F C 0.795 176.573 175.800 -0.036 0.000 1.100 85 F CA -1.215 56.769 58.000 -0.027 0.000 1.171 85 F CB 0.896 39.878 39.000 -0.030 0.000 1.405 85 F HN 0.487 nan 8.300 nan 0.000 0.482 86 G N 2.239 111.095 108.800 0.094 0.000 2.525 86 G HA2 0.106 4.049 3.960 -0.028 0.000 0.276 86 G HA3 0.106 4.049 3.960 -0.028 0.000 0.276 86 G C 1.214 176.110 174.900 -0.006 0.000 1.388 86 G CA -0.418 44.698 45.100 0.028 0.000 1.050 86 G HN 0.525 nan 8.290 nan 0.000 0.520 87 R N 0.231 120.720 120.500 -0.019 0.000 2.120 87 R HA -0.143 4.180 4.340 -0.028 0.000 0.234 87 R C 2.644 178.918 176.300 -0.044 0.000 1.123 87 R CA 1.445 57.527 56.100 -0.030 0.000 0.975 87 R CB -0.245 30.039 30.300 -0.026 0.000 0.866 87 R HN 0.721 nan 8.270 nan 0.000 0.446 88 N N 1.190 119.859 118.700 -0.052 0.000 2.091 88 N HA -0.239 4.484 4.740 -0.028 0.000 0.193 88 N C 1.583 177.039 175.510 -0.091 0.000 1.021 88 N CA 1.891 54.901 53.050 -0.066 0.000 0.862 88 N CB -0.494 37.953 38.487 -0.066 0.000 1.018 88 N HN 0.313 nan 8.380 nan 0.000 0.429 89 I N 0.230 120.722 120.570 -0.130 0.000 2.480 89 I HA -0.044 4.109 4.170 -0.028 0.000 0.251 89 I C 2.409 178.477 176.117 -0.081 0.000 1.124 89 I CA 0.283 61.483 61.300 -0.166 0.000 1.444 89 I CB -0.146 37.621 38.000 -0.388 0.000 1.098 89 I HN 0.039 nan 8.210 nan 0.000 0.428 90 L N 0.888 122.080 121.223 -0.051 0.000 2.017 90 L HA -0.201 4.122 4.340 -0.028 0.000 0.208 90 L C 2.930 179.779 176.870 -0.035 0.000 1.073 90 L CA 2.277 57.096 54.840 -0.036 0.000 0.745 90 L CB -1.139 40.898 42.059 -0.037 0.000 0.894 90 L HN 0.435 nan 8.230 nan 0.000 0.432 91 T N -2.461 112.071 114.554 -0.036 0.000 2.833 91 T HA -0.115 4.218 4.350 -0.028 0.000 0.269 91 T C 1.871 176.555 174.700 -0.026 0.000 1.054 91 T CA 1.054 63.136 62.100 -0.029 0.000 1.135 91 T CB -0.200 68.651 68.868 -0.028 0.000 0.869 91 T HN 0.306 nan 8.240 nan 0.000 0.466 92 A N 1.178 123.977 122.820 -0.035 0.000 1.929 92 A HA 0.345 4.648 4.320 -0.028 0.000 0.216 92 A C 2.422 179.994 177.584 -0.019 0.000 1.176 92 A CA 0.810 52.828 52.037 -0.031 0.000 0.628 92 A CB -0.770 18.201 19.000 -0.048 0.000 0.816 92 A HN 0.525 nan 8.150 nan 0.000 0.444 93 L N -1.205 120.007 121.223 -0.018 0.000 2.275 93 L HA 0.015 4.338 4.340 -0.028 0.000 0.215 93 L C 1.621 178.493 176.870 0.004 0.000 1.119 93 L CA 0.871 55.712 54.840 0.001 0.000 0.790 93 L CB -0.284 41.781 42.059 0.011 0.000 0.919 93 L HN 0.642 nan 8.230 nan 0.000 0.443 94 G N -0.167 108.630 108.800 -0.005 0.000 2.165 94 G HA2 -0.248 3.695 3.960 -0.028 0.000 0.226 94 G HA3 -0.248 3.695 3.960 -0.028 0.000 0.226 94 G C 0.188 175.086 174.900 -0.003 0.000 1.035 94 G CA -0.307 44.792 45.100 -0.002 0.000 0.744 94 G HN 0.129 nan 8.290 nan 0.000 0.501 95 M N 1.190 120.781 119.600 -0.015 0.000 2.211 95 M HA 0.479 4.942 4.480 -0.028 0.000 0.356 95 M C 0.838 177.123 176.300 -0.025 0.000 1.216 95 M CA 0.256 55.540 55.300 -0.027 0.000 1.134 95 M CB 1.434 33.999 32.600 -0.059 0.000 1.564 95 M HN 0.623 nan 8.290 nan 0.000 0.463 96 S N 3.302 118.990 115.700 -0.020 0.000 2.634 96 S HA 0.696 5.149 4.470 -0.028 0.000 0.296 96 S C -1.209 173.381 174.600 -0.017 0.000 1.104 96 S CA -0.933 57.259 58.200 -0.015 0.000 0.920 96 S CB 1.932 65.132 63.200 -0.001 0.000 1.111 96 S HN 0.593 nan 8.310 nan 0.000 0.493 97 L N 3.842 125.055 121.223 -0.016 0.000 2.335 97 L HA 0.517 4.840 4.340 -0.028 0.000 0.268 97 L C -0.367 176.497 176.870 -0.010 0.000 1.037 97 L CA -0.181 54.649 54.840 -0.018 0.000 0.895 97 L CB 0.245 42.288 42.059 -0.026 0.000 1.266 97 L HN 0.953 nan 8.230 nan 0.000 0.439 98 N N 3.322 122.023 118.700 0.000 0.000 2.478 98 N HA 0.631 5.354 4.740 -0.028 0.000 0.275 98 N C -0.837 174.670 175.510 -0.005 0.000 1.221 98 N CA -0.671 52.379 53.050 0.001 0.000 0.979 98 N CB 0.973 39.466 38.487 0.010 0.000 1.202 98 N HN 0.265 nan 8.380 nan 0.000 0.564 99 L N 0.000 121.221 121.223 -0.004 0.000 2.949 99 L HA 0.000 4.323 4.340 -0.028 0.000 0.249 99 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 99 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502