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 1hfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIFTLNTNIK ATDVPSDFLS STSALVGNIL SKPGSYVAVH INTDQQLSFG DATA SEQUENCE GSTNPAAFGT LMSIGGIEPS RNRDHSAKLF DHLNTKLGIP KNRMYIHFVN DATA SEQUENCE LNGDDVGWNG TTF 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 0.000 177.325 177.300 0.042 0.000 1.155 1 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 1 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 2 I N 1.116 121.728 120.570 0.068 0.000 2.533 2 I HA 0.520 4.690 4.170 0.001 0.000 0.290 2 I C -1.333 174.878 176.117 0.156 0.000 1.056 2 I CA -0.656 60.704 61.300 0.099 0.000 1.057 2 I CB 1.993 40.035 38.000 0.070 0.000 1.240 2 I HN 0.301 nan 8.210 nan 0.000 0.423 3 F N 5.526 125.490 119.950 0.024 0.000 2.460 3 F HA 0.580 5.107 4.527 0.000 0.000 0.341 3 F C -0.281 175.554 175.800 0.059 0.000 1.130 3 F CA -0.311 57.701 58.000 0.020 0.000 0.962 3 F CB 1.631 40.630 39.000 -0.003 0.000 1.171 3 F HN 0.325 nan 8.300 nan 0.000 0.436 4 T N 7.388 121.604 114.554 -0.562 0.000 2.848 4 T HA 0.705 5.056 4.350 0.001 0.000 0.285 4 T C -2.009 172.297 174.700 -0.655 0.000 0.995 4 T CA -0.515 61.376 62.100 -0.349 0.000 0.970 4 T CB 1.047 69.903 68.868 -0.021 0.000 0.976 4 T HN 0.646 nan 8.240 nan 0.000 0.441 5 L N 4.567 125.465 121.223 -0.543 0.000 2.401 5 L HA 0.706 5.046 4.340 0.001 0.000 0.266 5 L C -1.231 175.335 176.870 -0.507 0.000 0.991 5 L CA -0.366 54.160 54.840 -0.524 0.000 0.818 5 L CB 2.269 44.130 42.059 -0.328 0.000 1.321 5 L HN 0.754 nan 8.230 nan 0.000 0.413 6 N N 1.615 119.945 118.700 -0.617 0.000 2.342 6 N HA 0.774 5.514 4.740 0.001 0.000 0.293 6 N C -1.249 174.046 175.510 -0.358 0.000 1.026 6 N CA -0.558 52.168 53.050 -0.540 0.000 0.857 6 N CB 2.115 40.123 38.487 -0.800 0.000 1.256 6 N HN 0.614 nan 8.380 nan 0.000 0.484 7 T N -0.222 114.205 114.554 -0.212 0.000 2.868 7 T HA 0.305 4.655 4.350 0.001 0.000 0.306 7 T C -0.328 174.329 174.700 -0.070 0.000 1.224 7 T CA -0.732 61.295 62.100 -0.122 0.000 1.012 7 T CB 0.763 69.534 68.868 -0.160 0.000 1.221 7 T HN 0.635 nan 8.240 nan 0.000 0.499 8 N N 2.294 120.974 118.700 -0.032 0.000 2.353 8 N HA 0.140 4.880 4.740 0.001 0.000 0.185 8 N C 1.143 176.629 175.510 -0.040 0.000 1.098 8 N CA -0.067 52.973 53.050 -0.017 0.000 0.872 8 N CB -0.722 37.775 38.487 0.016 0.000 0.970 8 N HN 0.813 nan 8.380 nan 0.000 0.467 9 I N -1.817 118.712 120.570 -0.068 0.000 3.327 9 I HA 0.174 4.345 4.170 0.001 0.000 0.280 9 I C -0.055 176.015 176.117 -0.079 0.000 1.207 9 I CA -0.746 60.508 61.300 -0.077 0.000 1.280 9 I CB 0.608 38.546 38.000 -0.104 0.000 1.417 9 I HN -0.204 nan 8.210 nan 0.000 0.639 10 K N 2.108 122.464 120.400 -0.072 0.000 2.154 10 K HA 0.400 4.721 4.320 0.001 0.000 0.264 10 K C 0.920 177.471 176.600 -0.082 0.000 1.008 10 K CA -0.017 56.231 56.287 -0.064 0.000 0.937 10 K CB 1.455 33.927 32.500 -0.048 0.000 1.002 10 K HN 0.730 nan 8.250 nan 0.000 0.469 11 A N 1.422 124.200 122.820 -0.070 0.000 1.933 11 A HA -0.143 4.178 4.320 0.001 0.000 0.218 11 A C 2.101 179.646 177.584 -0.065 0.000 1.175 11 A CA 2.023 54.016 52.037 -0.074 0.000 0.628 11 A CB -0.611 18.360 19.000 -0.049 0.000 0.814 11 A HN 0.796 nan 8.150 nan 0.000 0.444 12 T N -0.816 113.709 114.554 -0.048 0.000 3.098 12 T HA -0.062 4.288 4.350 0.001 0.000 0.266 12 T C 0.615 175.286 174.700 -0.047 0.000 1.145 12 T CA 1.378 63.455 62.100 -0.038 0.000 1.092 12 T CB -0.523 68.329 68.868 -0.027 0.000 0.908 12 T HN 0.379 nan 8.240 nan 0.000 0.526 13 D N 0.407 120.766 120.400 -0.068 0.000 2.369 13 D HA 0.185 4.825 4.640 0.001 0.000 0.211 13 D C -0.135 176.098 176.300 -0.111 0.000 1.077 13 D CA 0.091 54.044 54.000 -0.077 0.000 0.842 13 D CB 0.597 41.350 40.800 -0.079 0.000 0.947 13 D HN 0.240 nan 8.370 nan 0.000 0.509 14 V N 4.152 123.989 119.914 -0.128 0.000 2.364 14 V HA 0.222 4.343 4.120 0.001 0.000 0.272 14 V C -1.781 174.278 176.094 -0.058 0.000 1.036 14 V CA -1.416 60.774 62.300 -0.183 0.000 0.880 14 V CB 1.278 32.951 31.823 -0.250 0.000 0.991 14 V HN 0.018 nan 8.190 nan 0.000 0.460 15 P HA 0.085 nan 4.420 nan 0.000 0.270 15 P C 0.982 178.337 177.300 0.092 0.000 1.223 15 P CA -0.086 63.043 63.100 0.047 0.000 0.785 15 P CB 0.855 32.592 31.700 0.063 0.000 0.923 16 S N 0.277 116.017 115.700 0.066 0.000 2.419 16 S HA -0.184 4.286 4.470 0.001 0.000 0.233 16 S C 0.905 175.558 174.600 0.088 0.000 1.016 16 S CA 1.345 59.586 58.200 0.069 0.000 0.974 16 S CB -0.972 62.253 63.200 0.043 0.000 0.786 16 S HN 0.616 nan 8.310 nan 0.000 0.492 17 D N -0.252 120.205 120.400 0.094 0.000 2.395 17 D HA 0.142 4.783 4.640 0.001 0.000 0.226 17 D C 0.846 177.213 176.300 0.112 0.000 1.146 17 D CA -0.616 53.433 54.000 0.081 0.000 0.830 17 D CB -0.688 40.145 40.800 0.055 0.000 0.958 17 D HN 0.390 nan 8.370 nan 0.000 0.501 18 F N 1.194 121.163 119.950 0.031 0.000 2.113 18 F HA 0.049 4.576 4.527 0.000 0.000 0.297 18 F C 1.709 177.558 175.800 0.081 0.000 1.103 18 F CA 1.168 59.199 58.000 0.051 0.000 1.248 18 F CB -0.075 38.938 39.000 0.022 0.000 0.999 18 F HN -0.062 nan 8.300 nan 0.000 0.475 19 L N -0.023 121.205 121.223 0.008 0.000 2.046 19 L HA -0.214 4.127 4.340 0.001 0.000 0.208 19 L C 2.769 179.570 176.870 -0.115 0.000 1.077 19 L CA 1.504 56.303 54.840 -0.068 0.000 0.747 19 L CB -1.113 40.991 42.059 0.075 0.000 0.896 19 L HN 0.319 nan 8.230 nan 0.000 0.432 20 S N -0.347 115.318 115.700 -0.058 0.000 2.355 20 S HA -0.193 4.278 4.470 0.001 0.000 0.222 20 S C 2.192 176.728 174.600 -0.107 0.000 1.031 20 S CA 1.229 59.392 58.200 -0.061 0.000 0.993 20 S CB -0.768 62.418 63.200 -0.023 0.000 0.859 20 S HN 0.525 nan 8.310 nan 0.000 0.453 21 S N 1.499 117.138 115.700 -0.102 0.000 2.382 21 S HA -0.107 4.363 4.470 0.001 0.000 0.228 21 S C 1.898 176.310 174.600 -0.313 0.000 1.027 21 S CA 1.500 59.635 58.200 -0.108 0.000 0.991 21 S CB -1.515 61.735 63.200 0.084 0.000 0.823 21 S HN 0.610 nan 8.310 nan 0.000 0.469 22 T N 2.189 116.508 114.554 -0.391 0.000 2.812 22 T HA 0.033 4.384 4.350 0.001 0.000 0.264 22 T C 2.157 176.634 174.700 -0.371 0.000 1.042 22 T CA 1.387 63.162 62.100 -0.541 0.000 1.140 22 T CB -0.559 67.912 68.868 -0.660 0.000 0.870 22 T HN 0.487 nan 8.240 nan 0.000 0.445 23 S N 1.598 117.154 115.700 -0.241 0.000 2.370 23 S HA -0.065 4.405 4.470 0.001 0.000 0.226 23 S C 2.592 177.100 174.600 -0.153 0.000 1.033 23 S CA 1.033 59.145 58.200 -0.147 0.000 1.011 23 S CB -0.593 62.554 63.200 -0.088 0.000 0.852 23 S HN 0.591 nan 8.310 nan 0.000 0.457 24 A N 1.361 124.083 122.820 -0.164 0.000 1.877 24 A HA -0.072 4.249 4.320 0.001 0.000 0.216 24 A C 2.146 179.622 177.584 -0.179 0.000 1.186 24 A CA 1.522 53.473 52.037 -0.143 0.000 0.620 24 A CB -0.796 18.130 19.000 -0.124 0.000 0.822 24 A HN 0.415 nan 8.150 nan 0.000 0.443 25 L N -0.076 120.981 121.223 -0.277 0.000 2.046 25 L HA -0.105 4.236 4.340 0.001 0.000 0.208 25 L C 2.403 179.126 176.870 -0.246 0.000 1.077 25 L CA 1.887 56.548 54.840 -0.298 0.000 0.747 25 L CB -0.507 41.248 42.059 -0.507 0.000 0.896 25 L HN 0.157 nan 8.230 nan 0.000 0.432 26 V N -0.001 119.754 119.914 -0.264 0.000 2.295 26 V HA -0.217 3.903 4.120 0.001 0.000 0.246 26 V C 2.588 178.595 176.094 -0.144 0.000 1.049 26 V CA 1.847 64.023 62.300 -0.207 0.000 1.024 26 V CB -1.596 30.126 31.823 -0.168 0.000 0.648 26 V HN 0.629 nan 8.190 nan 0.000 0.447 27 G N 0.128 108.857 108.800 -0.118 0.000 2.402 27 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 27 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 27 G C 1.424 176.275 174.900 -0.082 0.000 1.162 27 G CA 0.820 45.869 45.100 -0.085 0.000 0.777 27 G HN 0.522 nan 8.290 nan 0.000 0.539 28 N N 1.088 119.735 118.700 -0.089 0.000 2.120 28 N HA -0.106 4.635 4.740 0.001 0.000 0.188 28 N C 2.398 177.872 175.510 -0.060 0.000 1.024 28 N CA 1.494 54.502 53.050 -0.070 0.000 0.852 28 N CB -0.381 38.062 38.487 -0.072 0.000 1.003 28 N HN 0.632 nan 8.380 nan 0.000 0.424 29 I N -1.883 118.641 120.570 -0.078 0.000 2.546 29 I HA -0.052 4.119 4.170 0.001 0.000 0.255 29 I C 1.487 177.581 176.117 -0.037 0.000 1.163 29 I CA 1.203 62.479 61.300 -0.041 0.000 1.457 29 I CB -0.265 37.704 38.000 -0.053 0.000 1.092 29 I HN -0.068 nan 8.210 nan 0.000 0.434 30 L N 0.687 121.851 121.223 -0.098 0.000 2.585 30 L HA 0.219 4.560 4.340 0.001 0.000 0.226 30 L C 0.795 177.627 176.870 -0.064 0.000 1.113 30 L CA -0.050 54.736 54.840 -0.090 0.000 0.876 30 L CB -0.022 41.959 42.059 -0.131 0.000 1.072 30 L HN 0.247 nan 8.230 nan 0.000 0.468 31 S N 0.611 116.277 115.700 -0.057 0.000 3.783 31 S HA -0.115 4.356 4.470 0.001 0.000 0.360 31 S C 0.046 174.604 174.600 -0.070 0.000 1.006 31 S CA 0.792 58.960 58.200 -0.053 0.000 1.115 31 S CB -1.017 62.158 63.200 -0.042 0.000 0.893 31 S HN 0.287 nan 8.310 nan 0.000 0.475 32 K N 0.430 120.785 120.400 -0.074 0.000 2.267 32 K HA 0.625 4.946 4.320 0.001 0.000 0.246 32 K C -2.697 173.886 176.600 -0.028 0.000 0.954 32 K CA -2.324 53.913 56.287 -0.083 0.000 0.824 32 K CB 0.661 33.093 32.500 -0.114 0.000 1.167 32 K HN -0.019 nan 8.250 nan 0.000 0.431 33 P HA 0.096 nan 4.420 nan 0.000 0.271 33 P C 0.879 178.216 177.300 0.062 0.000 1.216 33 P CA -0.116 63.026 63.100 0.071 0.000 0.776 33 P CB 0.557 32.358 31.700 0.168 0.000 0.881 34 G N 1.472 110.280 108.800 0.012 0.000 2.462 34 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 34 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 34 G C 1.371 176.257 174.900 -0.023 0.000 1.121 34 G CA 0.903 45.996 45.100 -0.011 0.000 0.758 34 G HN 0.574 nan 8.290 nan 0.000 0.559 35 S N -0.507 115.160 115.700 -0.056 0.000 2.447 35 S HA -0.057 4.413 4.470 0.001 0.000 0.233 35 S C 1.763 176.191 174.600 -0.285 0.000 1.006 35 S CA 0.698 58.797 58.200 -0.168 0.000 0.957 35 S CB -0.427 62.627 63.200 -0.243 0.000 0.773 35 S HN 0.443 nan 8.310 nan 0.000 0.507 36 Y N 1.213 121.454 120.300 -0.098 0.000 2.457 36 Y HA 0.443 4.994 4.550 0.001 0.000 0.263 36 Y C 0.428 176.263 175.900 -0.107 0.000 1.164 36 Y CA -0.579 57.421 58.100 -0.167 0.000 1.274 36 Y CB 0.316 38.609 38.460 -0.278 0.000 1.097 36 Y HN 0.067 nan 8.280 nan 0.000 0.523 37 V N 1.332 121.272 119.914 0.043 0.000 2.406 37 V HA 0.633 4.753 4.120 0.001 0.000 0.272 37 V C 0.143 176.261 176.094 0.040 0.000 1.043 37 V CA -0.883 61.434 62.300 0.029 0.000 0.915 37 V CB 0.697 32.518 31.823 -0.004 0.000 0.988 37 V HN 0.185 nan 8.190 nan 0.000 0.466 38 A N 5.208 128.067 122.820 0.066 0.000 2.342 38 A HA 0.874 5.195 4.320 0.001 0.000 0.323 38 A C -0.862 176.792 177.584 0.117 0.000 1.125 38 A CA -0.527 51.561 52.037 0.085 0.000 0.785 38 A CB 1.604 20.660 19.000 0.093 0.000 1.221 38 A HN 0.633 nan 8.150 nan 0.000 0.463 39 V N 3.500 123.492 119.914 0.130 0.000 2.588 39 V HA 0.504 4.624 4.120 0.001 0.000 0.304 39 V C -0.449 175.791 176.094 0.243 0.000 1.042 39 V CA -0.464 61.951 62.300 0.192 0.000 0.877 39 V CB 1.732 33.629 31.823 0.124 0.000 0.996 39 V HN 1.010 nan 8.190 nan 0.000 0.425 40 H N 4.940 124.088 119.070 0.129 0.000 2.771 40 H HA 0.691 5.247 4.556 0.001 0.000 0.361 40 H C -1.985 173.394 175.328 0.084 0.000 1.108 40 H CA -0.707 55.390 56.048 0.083 0.000 1.201 40 H CB 2.462 32.232 29.762 0.014 0.000 1.681 40 H HN 0.685 nan 8.280 nan 0.000 0.534 41 I N 4.717 125.072 120.570 -0.357 0.000 2.534 41 I HA 0.205 4.375 4.170 0.001 0.000 0.288 41 I C -1.494 174.302 176.117 -0.534 0.000 1.077 41 I CA -0.727 60.316 61.300 -0.429 0.000 1.051 41 I CB 1.544 39.442 38.000 -0.170 0.000 1.234 41 I HN 0.540 nan 8.210 nan 0.000 0.425 42 N N 5.594 123.960 118.700 -0.557 0.000 2.469 42 N HA 0.414 5.154 4.740 0.001 0.000 0.253 42 N C -0.661 174.725 175.510 -0.207 0.000 0.970 42 N CA -0.251 52.624 53.050 -0.292 0.000 0.940 42 N CB 1.167 39.527 38.487 -0.212 0.000 1.128 42 N HN 0.680 nan 8.380 nan 0.000 0.503 43 T N -0.312 114.155 114.554 -0.145 0.000 2.910 43 T HA 0.395 4.746 4.350 0.001 0.000 0.279 43 T C -0.169 174.486 174.700 -0.074 0.000 0.989 43 T CA -0.603 61.423 62.100 -0.124 0.000 0.968 43 T CB 0.582 69.373 68.868 -0.128 0.000 1.135 43 T HN 0.457 nan 8.240 nan 0.000 0.562 44 D N 0.641 121.003 120.400 -0.063 0.000 2.772 44 D HA -0.116 4.524 4.640 0.001 0.000 0.233 44 D C -0.256 176.033 176.300 -0.019 0.000 1.143 44 D CA 0.716 54.694 54.000 -0.036 0.000 0.700 44 D CB -0.454 40.329 40.800 -0.029 0.000 1.076 44 D HN 0.499 nan 8.370 nan 0.000 0.430 45 Q N 0.002 119.791 119.800 -0.018 0.000 2.205 45 Q HA 0.275 4.616 4.340 0.001 0.000 0.249 45 Q C 0.746 176.763 176.000 0.029 0.000 0.948 45 Q CA -0.292 55.515 55.803 0.008 0.000 0.895 45 Q CB 1.016 29.760 28.738 0.010 0.000 1.249 45 Q HN 0.156 nan 8.270 nan 0.000 0.458 46 Q N 1.729 121.554 119.800 0.042 0.000 2.344 46 Q HA 0.343 4.684 4.340 0.001 0.000 0.253 46 Q C -0.797 175.249 176.000 0.076 0.000 1.050 46 Q CA -0.234 55.597 55.803 0.047 0.000 0.912 46 Q CB 0.331 29.093 28.738 0.039 0.000 1.258 46 Q HN 0.320 nan 8.270 nan 0.000 0.443 47 L N 2.073 123.348 121.223 0.086 0.000 2.464 47 L HA 0.440 4.781 4.340 0.001 0.000 0.266 47 L C -0.971 175.972 176.870 0.122 0.000 0.965 47 L CA -0.204 54.714 54.840 0.130 0.000 0.833 47 L CB 2.266 44.435 42.059 0.183 0.000 1.296 47 L HN 0.476 nan 8.230 nan 0.000 0.405 48 S N 3.606 119.376 115.700 0.117 0.000 2.482 48 S HA 0.801 5.271 4.470 0.001 0.000 0.303 48 S C -1.020 173.674 174.600 0.157 0.000 1.091 48 S CA -0.511 57.758 58.200 0.114 0.000 1.057 48 S CB 1.474 64.710 63.200 0.059 0.000 1.031 48 S HN 0.520 nan 8.310 nan 0.000 0.485 49 F N 2.267 122.235 119.950 0.029 0.000 2.539 49 F HA 0.630 5.157 4.527 0.001 0.000 0.318 49 F C 0.857 176.665 175.800 0.013 0.000 1.135 49 F CA 0.197 58.212 58.000 0.026 0.000 0.915 49 F CB 1.468 40.478 39.000 0.016 0.000 1.176 49 F HN 1.157 nan 8.300 nan 0.000 0.440 50 G N 3.209 112.025 108.800 0.027 0.000 2.258 50 G HA2 0.042 4.003 3.960 0.001 0.000 0.274 50 G HA3 0.042 4.003 3.960 0.001 0.000 0.274 50 G C 1.034 175.979 174.900 0.076 0.000 1.021 50 G CA 0.687 45.844 45.100 0.094 0.000 0.798 50 G HN 2.256 nan 8.290 nan 0.000 0.507 51 G N -2.190 106.638 108.800 0.046 0.000 2.143 51 G HA2 0.183 4.144 3.960 0.001 0.000 0.248 51 G HA3 0.183 4.144 3.960 0.001 0.000 0.248 51 G C 0.418 175.350 174.900 0.053 0.000 0.991 51 G CA 1.249 46.372 45.100 0.038 0.000 0.689 51 G HN 2.528 nan 8.290 nan 0.000 0.522 52 S N -2.116 113.633 115.700 0.082 0.000 2.546 52 S HA 0.684 5.154 4.470 0.001 0.000 0.274 52 S C 0.094 174.743 174.600 0.081 0.000 1.121 52 S CA 0.354 58.596 58.200 0.070 0.000 0.887 52 S CB 2.118 65.357 63.200 0.064 0.000 1.094 52 S HN 0.734 nan 8.310 nan 0.000 0.474 53 T N 1.641 116.228 114.554 0.056 0.000 3.235 53 T HA 0.215 4.566 4.350 0.001 0.000 0.251 53 T C 0.145 174.868 174.700 0.038 0.000 1.060 53 T CA -0.207 61.925 62.100 0.052 0.000 0.949 53 T CB -1.088 67.802 68.868 0.036 0.000 1.020 53 T HN 0.534 nan 8.240 nan 0.000 0.564 54 N N 2.956 121.676 118.700 0.034 0.000 2.444 54 N HA 0.238 4.978 4.740 0.001 0.000 0.255 54 N C -2.666 172.842 175.510 -0.003 0.000 1.255 54 N CA -1.635 51.421 53.050 0.009 0.000 0.933 54 N CB 0.401 38.889 38.487 0.002 0.000 1.143 54 N HN 0.119 nan 8.380 nan 0.000 0.453 55 P HA -0.022 nan 4.420 nan 0.000 0.257 55 P C -0.971 176.283 177.300 -0.076 0.000 1.153 55 P CA 0.854 63.926 63.100 -0.047 0.000 0.762 55 P CB 0.192 31.857 31.700 -0.059 0.000 0.743 56 A N 2.506 125.290 122.820 -0.060 0.000 2.581 56 A HA 0.909 5.230 4.320 0.001 0.000 0.290 56 A C -1.587 175.987 177.584 -0.016 0.000 1.119 56 A CA 0.005 51.987 52.037 -0.091 0.000 0.670 56 A CB 1.535 20.529 19.000 -0.010 0.000 1.280 56 A HN 0.550 nan 8.150 nan 0.000 0.425 57 A N -0.628 122.209 122.820 0.028 0.000 2.586 57 A HA 0.862 5.183 4.320 0.001 0.000 0.291 57 A C -1.337 176.387 177.584 0.233 0.000 1.062 57 A CA 0.012 52.084 52.037 0.058 0.000 0.666 57 A CB 0.649 19.599 19.000 -0.083 0.000 1.281 57 A HN 2.299 nan 8.150 nan 0.000 0.421 58 F N -0.975 119.020 119.950 0.075 0.000 2.619 58 F HA 0.932 5.460 4.527 0.001 0.000 0.308 58 F C 0.034 175.834 175.800 0.000 0.000 1.097 58 F CA -0.096 57.983 58.000 0.132 0.000 0.953 58 F CB 1.366 40.503 39.000 0.228 0.000 1.287 58 F HN 1.377 nan 8.300 nan 0.000 0.446 59 G N 0.429 109.239 108.800 0.016 0.000 2.619 59 G HA2 0.626 4.587 3.960 0.001 0.000 0.305 59 G HA3 0.626 4.587 3.960 0.001 0.000 0.305 59 G C -1.965 172.863 174.900 -0.120 0.000 1.330 59 G CA -0.924 44.026 45.100 -0.250 0.000 0.789 59 G HN 0.787 nan 8.290 nan 0.000 0.487 60 T N -0.058 114.335 114.554 -0.268 0.000 2.912 60 T HA 0.553 4.904 4.350 0.001 0.000 0.299 60 T C -1.523 173.085 174.700 -0.153 0.000 1.052 60 T CA -0.325 61.691 62.100 -0.141 0.000 0.996 60 T CB 1.886 70.729 68.868 -0.042 0.000 1.070 60 T HN 0.683 nan 8.240 nan 0.000 0.465 61 L N 4.820 126.034 121.223 -0.014 0.000 2.342 61 L HA 0.730 5.071 4.340 0.001 0.000 0.276 61 L C -0.655 176.279 176.870 0.106 0.000 0.997 61 L CA -0.567 54.388 54.840 0.190 0.000 0.838 61 L CB 0.790 43.075 42.059 0.376 0.000 1.224 61 L HN 0.761 nan 8.230 nan 0.000 0.416 62 M N 2.871 122.511 119.600 0.066 0.000 2.528 62 M HA 0.867 5.348 4.480 0.001 0.000 0.321 62 M C -0.623 175.688 176.300 0.018 0.000 1.153 62 M CA -0.490 54.827 55.300 0.029 0.000 0.951 62 M CB 2.055 34.658 32.600 0.005 0.000 1.705 62 M HN 0.519 nan 8.290 nan 0.000 0.451 63 S N 1.744 117.441 115.700 -0.006 0.000 2.552 63 S HA 0.558 5.028 4.470 0.001 0.000 0.272 63 S C -1.408 173.147 174.600 -0.075 0.000 1.150 63 S CA -0.816 57.352 58.200 -0.054 0.000 0.849 63 S CB 1.518 64.681 63.200 -0.062 0.000 1.113 63 S HN 0.816 nan 8.310 nan 0.000 0.458 64 I N 4.017 124.500 120.570 -0.145 0.000 2.278 64 I HA 0.517 4.687 4.170 0.001 0.000 0.296 64 I C 0.978 177.014 176.117 -0.135 0.000 1.121 64 I CA 0.757 61.969 61.300 -0.146 0.000 1.267 64 I CB -0.098 37.753 38.000 -0.247 0.000 1.447 64 I HN 0.997 nan 8.210 nan 0.000 0.509 65 G N 3.738 112.493 108.800 -0.076 0.000 2.730 65 G HA2 0.179 4.140 3.960 0.001 0.000 0.686 65 G HA3 0.179 4.140 3.960 0.001 0.000 0.686 65 G C 0.524 175.400 174.900 -0.041 0.000 1.343 65 G CA -0.368 44.696 45.100 -0.059 0.000 0.826 65 G HN 1.270 nan 8.290 nan 0.000 0.582 66 G N -1.341 107.452 108.800 -0.012 0.000 2.234 66 G HA2 -0.175 3.785 3.960 0.001 0.000 0.260 66 G HA3 -0.175 3.785 3.960 0.001 0.000 0.260 66 G C 0.489 175.469 174.900 0.133 0.000 0.987 66 G CA 0.962 46.082 45.100 0.033 0.000 0.625 66 G HN 1.613 nan 8.290 nan 0.000 0.532 67 I N 1.558 122.178 120.570 0.085 0.000 2.406 67 I HA 0.628 4.798 4.170 0.001 0.000 0.290 67 I C -0.048 176.104 176.117 0.059 0.000 0.999 67 I CA -0.562 60.811 61.300 0.121 0.000 1.124 67 I CB 1.751 39.819 38.000 0.113 0.000 1.289 67 I HN 0.515 nan 8.210 nan 0.000 0.441 68 E N 5.466 125.680 120.200 0.024 0.000 2.392 68 E HA 0.292 4.642 4.350 0.001 0.000 0.281 68 E C -2.792 173.783 176.600 -0.041 0.000 1.088 68 E CA -1.412 54.988 56.400 -0.000 0.000 0.850 68 E CB 1.412 31.106 29.700 -0.011 0.000 1.267 68 E HN 0.057 nan 8.360 nan 0.000 0.438 69 P HA -0.284 nan 4.420 nan 0.000 0.217 69 P C 1.326 178.583 177.300 -0.072 0.000 1.158 69 P CA 2.543 65.626 63.100 -0.028 0.000 0.887 69 P CB -0.005 31.693 31.700 -0.003 0.000 0.792 70 S N -2.009 113.647 115.700 -0.073 0.000 2.727 70 S HA 0.035 4.505 4.470 0.001 0.000 0.226 70 S C 1.454 175.963 174.600 -0.153 0.000 0.963 70 S CA 0.455 58.600 58.200 -0.091 0.000 0.950 70 S CB -0.677 62.483 63.200 -0.067 0.000 0.779 70 S HN 0.143 nan 8.310 nan 0.000 0.532 71 R N -0.671 119.692 120.500 -0.229 0.000 2.635 71 R HA 0.269 4.609 4.340 0.001 0.000 0.241 71 R C 0.944 176.833 176.300 -0.686 0.000 0.941 71 R CA 0.059 55.899 56.100 -0.433 0.000 1.014 71 R CB -0.155 29.881 30.300 -0.440 0.000 1.517 71 R HN 0.261 nan 8.270 nan 0.000 0.594 72 N N 1.659 120.074 118.700 -0.476 0.000 2.289 72 N HA -0.165 4.576 4.740 0.001 0.000 0.184 72 N C 1.592 176.850 175.510 -0.420 0.000 1.016 72 N CA 1.112 53.806 53.050 -0.593 0.000 0.872 72 N CB -0.047 38.163 38.487 -0.462 0.000 0.973 72 N HN 0.179 nan 8.380 nan 0.000 0.433 73 R N 0.875 121.231 120.500 -0.241 0.000 2.066 73 R HA -0.111 4.230 4.340 0.001 0.000 0.232 73 R C 1.682 177.921 176.300 -0.102 0.000 1.131 73 R CA 1.509 57.540 56.100 -0.117 0.000 0.955 73 R CB -0.211 30.038 30.300 -0.086 0.000 0.851 73 R HN 0.046 nan 8.270 nan 0.000 0.432 74 D N -0.397 119.900 120.400 -0.172 0.000 2.117 74 D HA -0.180 4.461 4.640 0.001 0.000 0.198 74 D C 1.648 177.939 176.300 -0.015 0.000 0.982 74 D CA 1.339 55.275 54.000 -0.106 0.000 0.828 74 D CB -0.142 40.566 40.800 -0.153 0.000 0.967 74 D HN 0.323 nan 8.370 nan 0.000 0.464 75 H N -0.087 118.910 119.070 -0.122 0.000 2.319 75 H HA -0.093 4.463 4.556 0.001 0.000 0.297 75 H C 2.284 177.678 175.328 0.110 0.000 1.097 75 H CA 1.462 57.456 56.048 -0.090 0.000 1.285 75 H CB -0.905 28.653 29.762 -0.340 0.000 1.368 75 H HN 0.127 nan 8.280 nan 0.000 0.495 76 S N -0.033 115.834 115.700 0.277 0.000 2.368 76 S HA -0.125 4.345 4.470 0.001 0.000 0.225 76 S C 2.402 177.253 174.600 0.418 0.000 1.030 76 S CA 1.133 59.657 58.200 0.540 0.000 0.999 76 S CB -0.326 63.119 63.200 0.408 0.000 0.844 76 S HN 0.517 nan 8.310 nan 0.000 0.459 77 A N 1.525 124.464 122.820 0.199 0.000 1.865 77 A HA -0.136 4.185 4.320 0.001 0.000 0.217 77 A C 2.141 179.843 177.584 0.196 0.000 1.191 77 A CA 1.761 53.885 52.037 0.147 0.000 0.623 77 A CB -0.623 18.417 19.000 0.067 0.000 0.826 77 A HN 0.621 nan 8.150 nan 0.000 0.444 78 K N -0.925 119.576 120.400 0.168 0.000 2.026 78 K HA -0.091 4.230 4.320 0.001 0.000 0.208 78 K C 1.815 178.510 176.600 0.159 0.000 1.048 78 K CA 1.347 57.713 56.287 0.133 0.000 0.929 78 K CB -0.394 32.155 32.500 0.082 0.000 0.713 78 K HN 0.299 nan 8.250 nan 0.000 0.439 79 L N -0.069 121.273 121.223 0.199 0.000 2.056 79 L HA -0.118 4.222 4.340 0.001 0.000 0.207 79 L C 2.129 179.092 176.870 0.155 0.000 1.078 79 L CA 1.626 56.540 54.840 0.124 0.000 0.749 79 L CB -0.581 41.554 42.059 0.127 0.000 0.901 79 L HN 0.041 nan 8.230 nan 0.000 0.433 80 F N -0.032 120.003 119.950 0.142 0.000 2.186 80 F HA -0.200 4.328 4.527 0.001 0.000 0.299 80 F C 2.411 178.261 175.800 0.083 0.000 1.090 80 F CA 1.619 59.689 58.000 0.116 0.000 1.307 80 F CB -0.532 38.533 39.000 0.109 0.000 1.019 80 F HN 0.224 nan 8.300 nan 0.000 0.489 81 D N -1.019 119.538 120.400 0.262 0.000 2.097 81 D HA -0.272 4.368 4.640 0.001 0.000 0.195 81 D C 2.127 178.499 176.300 0.120 0.000 0.989 81 D CA 1.741 55.836 54.000 0.159 0.000 0.827 81 D CB -0.255 40.624 40.800 0.131 0.000 0.966 81 D HN 0.350 nan 8.370 nan 0.000 0.456 82 H N -0.267 118.828 119.070 0.041 0.000 2.290 82 H HA -0.029 4.528 4.556 0.001 0.000 0.298 82 H C 2.093 177.443 175.328 0.037 0.000 1.087 82 H CA 1.947 58.000 56.048 0.007 0.000 1.291 82 H CB -0.415 29.312 29.762 -0.057 0.000 1.369 82 H HN 0.200 nan 8.280 nan 0.000 0.492 83 L N 0.190 121.381 121.223 -0.053 0.000 2.046 83 L HA -0.178 4.162 4.340 0.001 0.000 0.208 83 L C 2.637 179.463 176.870 -0.072 0.000 1.077 83 L CA 1.567 56.371 54.840 -0.061 0.000 0.747 83 L CB -0.633 41.404 42.059 -0.036 0.000 0.896 83 L HN 0.515 nan 8.230 nan 0.000 0.432 84 N N -0.357 118.326 118.700 -0.029 0.000 2.120 84 N HA -0.184 4.557 4.740 0.001 0.000 0.188 84 N C 1.632 177.120 175.510 -0.037 0.000 1.024 84 N CA 1.944 54.985 53.050 -0.016 0.000 0.852 84 N CB 0.118 38.628 38.487 0.037 0.000 1.003 84 N HN 0.256 nan 8.380 nan 0.000 0.424 85 T N 1.106 115.632 114.554 -0.047 0.000 2.777 85 T HA -0.015 4.336 4.350 0.001 0.000 0.266 85 T C 1.735 176.391 174.700 -0.072 0.000 1.040 85 T CA 0.861 62.930 62.100 -0.051 0.000 1.141 85 T CB 0.053 68.898 68.868 -0.038 0.000 0.868 85 T HN 0.208 nan 8.240 nan 0.000 0.444 86 K N 0.808 121.133 120.400 -0.125 0.000 2.211 86 K HA 0.253 4.574 4.320 0.001 0.000 0.201 86 K C 1.917 178.475 176.600 -0.069 0.000 1.052 86 K CA 0.639 56.883 56.287 -0.071 0.000 0.973 86 K CB -0.065 32.418 32.500 -0.030 0.000 0.766 86 K HN 0.362 nan 8.250 nan 0.000 0.466 87 L N -0.982 120.181 121.223 -0.100 0.000 2.701 87 L HA 0.247 4.588 4.340 0.001 0.000 0.238 87 L C 1.021 177.832 176.870 -0.098 0.000 1.106 87 L CA 0.360 55.118 54.840 -0.136 0.000 0.898 87 L CB 0.126 42.071 42.059 -0.190 0.000 1.188 87 L HN 0.269 nan 8.230 nan 0.000 0.508 88 G N 1.637 110.393 108.800 -0.073 0.000 2.148 88 G HA2 -0.283 3.678 3.960 0.001 0.000 0.254 88 G HA3 -0.283 3.678 3.960 0.001 0.000 0.254 88 G C 0.261 175.127 174.900 -0.058 0.000 0.981 88 G CA 0.008 45.075 45.100 -0.056 0.000 0.670 88 G HN 0.301 nan 8.290 nan 0.000 0.528 89 I N 1.577 122.105 120.570 -0.070 0.000 2.441 89 I HA 0.247 4.417 4.170 0.001 0.000 0.287 89 I C -1.751 174.329 176.117 -0.061 0.000 1.049 89 I CA -2.207 59.046 61.300 -0.079 0.000 1.381 89 I CB 1.033 38.971 38.000 -0.104 0.000 1.409 89 I HN -0.133 nan 8.210 nan 0.000 0.523 90 P HA 0.050 nan 4.420 nan 0.000 0.268 90 P C 0.021 177.303 177.300 -0.031 0.000 1.204 90 P CA -0.111 62.957 63.100 -0.053 0.000 0.768 90 P CB 0.504 32.155 31.700 -0.082 0.000 0.842 91 K N 2.172 122.604 120.400 0.052 0.000 2.209 91 K HA -0.152 4.168 4.320 0.001 0.000 0.204 91 K C 1.054 177.707 176.600 0.089 0.000 1.048 91 K CA 1.494 57.900 56.287 0.198 0.000 0.940 91 K CB -0.397 32.209 32.500 0.177 0.000 0.729 91 K HN 0.545 nan 8.250 nan 0.000 0.451 92 N N 0.551 119.219 118.700 -0.053 0.000 2.383 92 N HA -0.058 4.683 4.740 0.001 0.000 0.192 92 N C 0.373 175.658 175.510 -0.376 0.000 1.141 92 N CA 0.243 53.221 53.050 -0.120 0.000 0.851 92 N CB 0.239 38.689 38.487 -0.062 0.000 0.976 92 N HN 0.045 nan 8.380 nan 0.000 0.465 93 R N -0.338 119.832 120.500 -0.551 0.000 2.700 93 R HA 0.405 4.746 4.340 0.001 0.000 0.399 93 R C -0.461 175.217 176.300 -1.037 0.000 1.115 93 R CA -0.086 55.242 56.100 -1.287 0.000 1.058 93 R CB 0.303 30.164 30.300 -0.730 0.000 1.389 93 R HN 0.191 nan 8.270 nan 0.000 0.582 94 M N 0.310 119.612 119.600 -0.496 0.000 2.433 94 M HA 0.375 4.855 4.480 0.001 0.000 0.290 94 M C -1.640 174.812 176.300 0.253 0.000 1.173 94 M CA -0.798 54.469 55.300 -0.055 0.000 0.905 94 M CB 2.591 35.134 32.600 -0.095 0.000 1.692 94 M HN -0.125 nan 8.290 nan 0.000 0.462 95 Y N 2.650 123.210 120.300 0.433 0.000 2.446 95 Y HA 0.657 5.207 4.550 0.001 0.000 0.345 95 Y C -0.520 175.548 175.900 0.279 0.000 0.984 95 Y CA -1.044 57.318 58.100 0.437 0.000 1.058 95 Y CB 1.745 40.421 38.460 0.359 0.000 1.220 95 Y HN 0.402 nan 8.280 nan 0.000 0.455 96 I N 2.797 123.624 120.570 0.428 0.000 2.478 96 I HA 0.158 4.328 4.170 0.001 0.000 0.287 96 I C -0.464 175.579 176.117 -0.124 0.000 1.042 96 I CA -0.804 60.531 61.300 0.059 0.000 1.067 96 I CB 1.597 39.538 38.000 -0.097 0.000 1.233 96 I HN 0.703 nan 8.210 nan 0.000 0.431 97 H N 6.457 125.407 119.070 -0.199 0.000 2.552 97 H HA 0.407 4.963 4.556 0.000 0.000 0.311 97 H C -1.250 173.947 175.328 -0.219 0.000 1.071 97 H CA -0.521 55.440 56.048 -0.144 0.000 1.307 97 H CB 0.817 30.568 29.762 -0.019 0.000 1.416 97 H HN 0.265 nan 8.280 nan 0.000 0.464 98 F N 4.786 124.803 119.950 0.112 0.000 2.411 98 F HA 0.235 4.762 4.527 -0.000 0.000 0.355 98 F C -0.197 175.476 175.800 -0.211 0.000 1.117 98 F CA -0.566 57.437 58.000 0.004 0.000 1.139 98 F CB 1.241 40.324 39.000 0.138 0.000 1.120 98 F HN 0.205 nan 8.300 nan 0.000 0.493 99 V N 3.238 123.125 119.914 -0.045 0.000 2.444 99 V HA 0.302 4.423 4.120 0.001 0.000 0.294 99 V C -0.517 175.578 176.094 0.002 0.000 1.022 99 V CA -1.004 61.232 62.300 -0.107 0.000 0.850 99 V CB 1.736 33.445 31.823 -0.190 0.000 0.992 99 V HN 0.638 nan 8.190 nan 0.000 0.426 100 N N 5.236 123.947 118.700 0.018 0.000 2.420 100 N HA 0.444 5.184 4.740 0.001 0.000 0.249 100 N C -0.773 174.742 175.510 0.008 0.000 1.033 100 N CA -0.180 52.881 53.050 0.019 0.000 0.944 100 N CB 0.563 39.067 38.487 0.028 0.000 1.113 100 N HN 0.629 nan 8.380 nan 0.000 0.502 101 L N 2.326 123.547 121.223 -0.002 0.000 2.399 101 L HA 0.416 4.756 4.340 0.001 0.000 0.266 101 L C 0.556 177.429 176.870 0.005 0.000 1.114 101 L CA -0.883 53.961 54.840 0.006 0.000 0.804 101 L CB 0.635 42.699 42.059 0.008 0.000 1.146 101 L HN 0.442 nan 8.230 nan 0.000 0.451 102 N N 0.966 119.681 118.700 0.025 0.000 2.456 102 N HA 0.160 4.900 4.740 0.001 0.000 0.288 102 N C 0.892 176.436 175.510 0.056 0.000 1.059 102 N CA 0.047 53.115 53.050 0.030 0.000 0.946 102 N CB 1.906 40.414 38.487 0.036 0.000 1.150 102 N HN 0.808 nan 8.380 nan 0.000 0.479 103 G N 1.151 109.987 108.800 0.061 0.000 2.469 103 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 103 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 103 G C 0.802 175.809 174.900 0.177 0.000 1.136 103 G CA 0.750 45.935 45.100 0.142 0.000 0.759 103 G HN 0.535 nan 8.290 nan 0.000 0.562 104 D N 0.849 121.315 120.400 0.110 0.000 2.350 104 D HA -0.033 4.607 4.640 0.001 0.000 0.216 104 D C 1.009 177.360 176.300 0.086 0.000 0.968 104 D CA 0.704 54.758 54.000 0.090 0.000 0.894 104 D CB -0.005 40.831 40.800 0.061 0.000 0.909 104 D HN 0.259 nan 8.370 nan 0.000 0.520 105 D N -0.082 120.374 120.400 0.094 0.000 2.368 105 D HA 0.062 4.703 4.640 0.001 0.000 0.218 105 D C -0.104 176.263 176.300 0.112 0.000 1.112 105 D CA 0.060 54.110 54.000 0.084 0.000 0.834 105 D CB 1.261 42.101 40.800 0.066 0.000 0.953 105 D HN -0.026 nan 8.370 nan 0.000 0.505 106 V N 0.821 120.835 119.914 0.168 0.000 2.443 106 V HA 0.569 4.689 4.120 0.001 0.000 0.293 106 V C 0.609 176.841 176.094 0.230 0.000 1.021 106 V CA -1.053 61.387 62.300 0.233 0.000 0.848 106 V CB 1.812 33.842 31.823 0.345 0.000 0.998 106 V HN 0.060 nan 8.190 nan 0.000 0.424 107 G N 3.320 112.220 108.800 0.166 0.000 2.356 107 G HA2 0.542 4.503 3.960 0.001 0.000 0.298 107 G HA3 0.542 4.503 3.960 0.001 0.000 0.298 107 G C -1.491 173.530 174.900 0.201 0.000 1.145 107 G CA -0.338 44.824 45.100 0.104 0.000 0.850 107 G HN 0.812 nan 8.290 nan 0.000 0.487 108 W N 2.479 123.698 121.300 -0.134 0.000 3.707 108 W HA 0.405 5.066 4.660 0.001 0.000 0.294 108 W C 0.112 176.546 176.519 -0.142 0.000 1.248 108 W CA -0.811 56.481 57.345 -0.087 0.000 1.217 108 W CB 0.637 30.086 29.460 -0.019 0.000 1.306 108 W HN 0.762 nan 8.180 nan 0.000 0.532 109 N N 3.469 121.506 118.700 -1.105 0.000 2.714 109 N HA -0.234 4.506 4.740 0.001 0.000 0.250 109 N C 0.997 176.206 175.510 -0.503 0.000 1.117 109 N CA 1.795 54.215 53.050 -1.051 0.000 0.719 109 N CB -1.018 36.467 38.487 -1.670 0.000 1.081 109 N HN 1.752 nan 8.380 nan 0.000 0.557 110 G N -1.702 106.907 108.800 -0.317 0.000 2.162 110 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 110 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 110 G C 0.086 174.895 174.900 -0.150 0.000 0.976 110 G CA 1.420 46.406 45.100 -0.190 0.000 0.655 110 G HN 0.720 nan 8.290 nan 0.000 0.533 111 T N -1.198 113.253 114.554 -0.173 0.000 2.626 111 T HA 0.810 5.160 4.350 0.001 0.000 0.279 111 T C 0.162 174.783 174.700 -0.132 0.000 0.983 111 T CA 1.096 63.119 62.100 -0.128 0.000 1.059 111 T CB 1.591 70.384 68.868 -0.125 0.000 1.396 111 T HN 1.069 nan 8.240 nan 0.000 0.519 112 T N -0.391 114.094 114.554 -0.115 0.000 2.916 112 T HA 0.766 5.116 4.350 0.001 0.000 0.292 112 T C -0.678 173.943 174.700 -0.132 0.000 1.064 112 T CA -0.645 61.397 62.100 -0.097 0.000 1.011 112 T CB 0.903 69.780 68.868 0.015 0.000 1.152 112 T HN 0.351 nan 8.240 nan 0.000 0.510 113 F N 0.000 120.012 119.950 0.103 0.000 2.286 113 F HA 0.000 4.527 4.527 0.001 0.000 0.279 113 F CA 0.000 58.039 58.000 0.066 0.000 1.383 113 F CB 0.000 39.011 39.000 0.019 0.000 1.145 113 F HN 0.000 nan 8.300 nan 0.000 0.574