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 2dtt_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKSRIIVRTS FDAAHXXXXX XXXXXXHGHT FFLEVAIEGE IKNGYVMDFL DATA SEQUENCE ELRKIVEEIT KELDHRNLNN IFENPTTENI ALWIGERIRD KLPPYVKLKR DATA SEQUENCE VVLWEGKDNG VELEW 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.448 122.865 120.400 0.028 0.000 2.345 2 K HA 0.657 4.983 4.320 0.011 0.000 0.255 2 K C -1.129 175.494 176.600 0.038 0.000 0.934 2 K CA -0.386 55.922 56.287 0.034 0.000 0.801 2 K CB 2.148 34.672 32.500 0.040 0.000 1.137 2 K HN 0.772 nan 8.250 nan 0.000 0.424 3 S N 2.776 118.499 115.700 0.038 0.000 2.513 3 S HA 0.803 5.280 4.470 0.011 0.000 0.299 3 S C -0.479 174.153 174.600 0.052 0.000 1.087 3 S CA -1.030 57.195 58.200 0.043 0.000 1.012 3 S CB 2.021 65.240 63.200 0.032 0.000 1.044 3 S HN 0.643 nan 8.310 nan 0.000 0.485 4 R N 1.188 121.727 120.500 0.066 0.000 2.643 4 R HA 0.647 4.993 4.340 0.011 0.000 0.269 4 R C -0.945 175.419 176.300 0.107 0.000 1.037 4 R CA -1.045 55.104 56.100 0.081 0.000 0.894 4 R CB 0.885 31.238 30.300 0.088 0.000 1.238 4 R HN 0.800 nan 8.270 nan 0.000 0.459 5 I N -0.192 120.450 120.570 0.120 0.000 2.566 5 I HA 0.627 4.803 4.170 0.011 0.000 0.303 5 I C -0.577 175.688 176.117 0.247 0.000 0.983 5 I CA -1.111 60.311 61.300 0.203 0.000 1.235 5 I CB 1.232 39.305 38.000 0.121 0.000 1.386 5 I HN 0.521 nan 8.210 nan 0.000 0.494 6 I N 5.120 125.883 120.570 0.321 0.000 2.608 6 I HA 0.599 4.776 4.170 0.011 0.000 0.295 6 I C -0.736 175.472 176.117 0.153 0.000 1.049 6 I CA -1.102 60.321 61.300 0.204 0.000 1.063 6 I CB 2.232 40.318 38.000 0.143 0.000 1.248 6 I HN 0.576 nan 8.210 nan 0.000 0.424 7 V N 2.159 122.143 119.914 0.117 0.000 2.841 7 V HA 0.666 4.793 4.120 0.011 0.000 0.310 7 V C -0.819 175.321 176.094 0.077 0.000 1.090 7 V CA -0.830 61.502 62.300 0.054 0.000 0.930 7 V CB 2.033 33.911 31.823 0.092 0.000 1.014 7 V HN 0.743 nan 8.190 nan 0.000 0.425 8 R N 2.295 122.826 120.500 0.051 0.000 2.437 8 R HA 0.790 5.137 4.340 0.011 0.000 0.310 8 R C -0.157 176.211 176.300 0.113 0.000 0.955 8 R CA -0.162 55.998 56.100 0.100 0.000 0.851 8 R CB 2.244 32.590 30.300 0.076 0.000 1.161 8 R HN 1.088 nan 8.270 nan 0.000 0.446 9 T N -1.943 112.709 114.554 0.163 0.000 2.724 9 T HA 0.661 5.018 4.350 0.011 0.000 0.274 9 T C -0.439 174.374 174.700 0.189 0.000 0.984 9 T CA -0.855 61.344 62.100 0.163 0.000 1.024 9 T CB 2.003 70.971 68.868 0.167 0.000 1.320 9 T HN 0.364 nan 8.240 nan 0.000 0.555 10 S N -0.076 115.713 115.700 0.148 0.000 2.535 10 S HA 0.710 5.187 4.470 0.011 0.000 0.272 10 S C -1.942 172.696 174.600 0.062 0.000 1.149 10 S CA -0.982 57.216 58.200 -0.003 0.000 0.888 10 S CB 0.717 63.878 63.200 -0.065 0.000 1.110 10 S HN 1.099 nan 8.310 nan 0.000 0.463 11 F N 0.754 120.687 119.950 -0.029 0.000 2.645 11 F HA 0.875 5.408 4.527 0.010 0.000 0.310 11 F C -1.404 174.400 175.800 0.007 0.000 1.102 11 F CA -1.013 56.971 58.000 -0.027 0.000 0.952 11 F CB 0.841 39.829 39.000 -0.020 0.000 1.326 11 F HN 0.385 nan 8.300 nan 0.000 0.456 12 D N 1.204 121.735 120.400 0.218 0.000 2.498 12 D HA 0.788 5.434 4.640 0.011 0.000 0.247 12 D C -0.918 175.509 176.300 0.211 0.000 1.070 12 D CA -0.300 53.789 54.000 0.148 0.000 0.842 12 D CB 2.076 42.904 40.800 0.047 0.000 1.361 12 D HN 1.000 nan 8.370 nan 0.000 0.484 13 A N 0.724 123.690 122.820 0.243 0.000 2.588 13 A HA 0.930 5.257 4.320 0.011 0.000 0.290 13 A C -1.608 175.970 177.584 -0.010 0.000 1.136 13 A CA -0.666 51.453 52.037 0.138 0.000 0.681 13 A CB 1.431 20.535 19.000 0.173 0.000 1.282 13 A HN 0.624 nan 8.150 nan 0.000 0.421 14 A N -0.025 122.751 122.820 -0.073 0.000 2.423 14 A HA 0.995 5.321 4.320 0.011 0.000 0.304 14 A C -0.555 176.958 177.584 -0.119 0.000 1.104 14 A CA 0.138 52.055 52.037 -0.199 0.000 0.757 14 A CB 0.900 19.834 19.000 -0.110 0.000 1.313 14 A HN 1.995 nan 8.150 nan 0.000 0.423 28 G N 1.553 110.170 108.800 -0.304 0.000 2.609 28 G HA2 0.539 4.506 3.960 0.011 0.000 0.308 28 G HA3 0.539 4.506 3.960 0.011 0.000 0.308 28 G C -1.295 173.301 174.900 -0.507 0.000 1.369 28 G CA -0.757 44.008 45.100 -0.559 0.000 0.958 28 G HN 0.780 nan 8.290 nan 0.000 0.499 29 H N 0.038 118.976 119.070 -0.220 0.000 2.669 29 H HA 0.731 5.294 4.556 0.011 0.000 0.318 29 H C -0.105 174.953 175.328 -0.450 0.000 1.429 29 H CA -0.772 55.075 56.048 -0.336 0.000 1.460 29 H CB 1.300 30.771 29.762 -0.485 0.000 1.784 29 H HN 0.344 nan 8.280 nan 0.000 0.750 30 T N 1.404 115.720 114.554 -0.396 0.000 2.770 30 T HA 0.329 4.686 4.350 0.011 0.000 0.283 30 T C -0.991 173.199 174.700 -0.850 0.000 0.988 30 T CA -0.567 61.220 62.100 -0.521 0.000 0.957 30 T CB -0.028 68.598 68.868 -0.403 0.000 0.930 30 T HN 0.207 nan 8.240 nan 0.000 0.443 31 F N 2.689 122.168 119.950 -0.785 0.000 2.420 31 F HA 0.563 5.096 4.527 0.010 0.000 0.342 31 F C -0.231 175.053 175.800 -0.860 0.000 1.113 31 F CA -1.147 56.364 58.000 -0.814 0.000 1.059 31 F CB 0.887 39.123 39.000 -1.274 0.000 1.128 31 F HN 0.461 nan 8.300 nan 0.000 0.475 32 F N 4.629 124.600 119.950 0.036 0.000 2.361 32 F HA 0.458 4.991 4.527 0.011 0.000 0.364 32 F C -0.371 175.561 175.800 0.220 0.000 1.117 32 F CA -0.857 57.201 58.000 0.096 0.000 1.071 32 F CB 1.258 40.314 39.000 0.093 0.000 1.188 32 F HN 0.184 nan 8.300 nan 0.000 0.464 33 L N 3.844 125.251 121.223 0.307 0.000 2.325 33 L HA 0.575 4.921 4.340 0.011 0.000 0.278 33 L C -0.605 176.432 176.870 0.279 0.000 1.023 33 L CA -0.349 54.671 54.840 0.300 0.000 0.811 33 L CB 1.592 43.833 42.059 0.304 0.000 1.249 33 L HN 0.678 nan 8.230 nan 0.000 0.431 34 E N 3.887 124.244 120.200 0.262 0.000 2.246 34 E HA 0.599 4.955 4.350 0.011 0.000 0.266 34 E C -2.017 174.695 176.600 0.187 0.000 0.880 34 E CA -0.727 55.803 56.400 0.217 0.000 0.762 34 E CB 1.908 31.753 29.700 0.243 0.000 1.180 34 E HN 0.505 nan 8.360 nan 0.000 0.416 35 V N 2.620 122.631 119.914 0.162 0.000 2.540 35 V HA 0.731 4.857 4.120 0.011 0.000 0.302 35 V C -0.425 175.756 176.094 0.145 0.000 1.035 35 V CA -0.694 61.697 62.300 0.151 0.000 0.873 35 V CB 1.467 33.365 31.823 0.125 0.000 0.992 35 V HN 0.776 nan 8.190 nan 0.000 0.428 36 A N 6.165 129.073 122.820 0.147 0.000 2.304 36 A HA 0.854 5.181 4.320 0.011 0.000 0.314 36 A C -0.853 176.802 177.584 0.119 0.000 1.187 36 A CA -0.465 51.655 52.037 0.138 0.000 0.810 36 A CB 0.622 19.706 19.000 0.139 0.000 1.183 36 A HN 0.595 nan 8.150 nan 0.000 0.487 37 I N 2.096 122.729 120.570 0.104 0.000 2.362 37 I HA 0.340 4.517 4.170 0.011 0.000 0.289 37 I C 0.336 176.496 176.117 0.072 0.000 0.994 37 I CA -0.217 61.128 61.300 0.074 0.000 1.158 37 I CB 1.277 39.315 38.000 0.064 0.000 1.315 37 I HN 0.840 nan 8.210 nan 0.000 0.451 38 E N 4.116 124.353 120.200 0.062 0.000 2.216 38 E HA 0.688 5.044 4.350 0.011 0.000 0.279 38 E C -0.315 176.312 176.600 0.045 0.000 0.997 38 E CA -0.462 55.973 56.400 0.058 0.000 0.817 38 E CB 1.751 31.489 29.700 0.063 0.000 1.096 38 E HN 0.877 nan 8.360 nan 0.000 0.393 39 G N 2.834 111.660 108.800 0.042 0.000 2.441 39 G HA2 0.142 4.109 3.960 0.011 0.000 0.294 39 G HA3 0.142 4.109 3.960 0.011 0.000 0.294 39 G C -1.390 173.524 174.900 0.024 0.000 1.393 39 G CA -0.838 44.284 45.100 0.038 0.000 0.796 39 G HN 0.543 nan 8.290 nan 0.000 0.494 40 E N -0.431 119.777 120.200 0.013 0.000 2.313 40 E HA 0.397 4.754 4.350 0.011 0.000 0.272 40 E C -0.144 176.431 176.600 -0.042 0.000 1.038 40 E CA -0.450 55.944 56.400 -0.010 0.000 0.863 40 E CB 2.095 31.786 29.700 -0.015 0.000 1.060 40 E HN 0.304 nan 8.360 nan 0.000 0.402 41 I N 3.366 123.909 120.570 -0.046 0.000 2.379 41 I HA 0.082 4.258 4.170 0.011 0.000 0.290 41 I C 0.120 176.159 176.117 -0.129 0.000 1.063 41 I CA 0.038 61.293 61.300 -0.075 0.000 1.351 41 I CB 0.049 38.025 38.000 -0.039 0.000 1.410 41 I HN 0.137 nan 8.210 nan 0.000 0.505 42 K N 5.401 125.661 120.400 -0.233 0.000 2.378 42 K HA 0.237 4.564 4.320 0.011 0.000 0.252 42 K C 0.068 176.415 176.600 -0.423 0.000 0.931 42 K CA -0.810 55.308 56.287 -0.282 0.000 0.794 42 K CB 1.797 34.119 32.500 -0.297 0.000 1.181 42 K HN 0.630 nan 8.250 nan 0.000 0.425 43 N N 1.167 119.704 118.700 -0.272 0.000 2.708 43 N HA -0.291 4.456 4.740 0.011 0.000 0.249 43 N C 0.457 175.875 175.510 -0.154 0.000 1.097 43 N CA 0.741 53.659 53.050 -0.220 0.000 0.710 43 N CB -0.490 37.837 38.487 -0.268 0.000 1.032 43 N HN 1.040 nan 8.380 nan 0.000 0.551 44 G N -1.201 107.533 108.800 -0.111 0.000 2.159 44 G HA2 -0.303 3.664 3.960 0.011 0.000 0.256 44 G HA3 -0.303 3.664 3.960 0.011 0.000 0.256 44 G C -0.335 174.623 174.900 0.097 0.000 0.977 44 G CA 1.032 46.139 45.100 0.013 0.000 0.652 44 G HN 1.189 nan 8.290 nan 0.000 0.531 45 Y N -4.242 116.013 120.300 -0.075 0.000 2.677 45 Y HA 0.624 5.181 4.550 0.011 0.000 0.334 45 Y C 0.560 176.403 175.900 -0.095 0.000 1.196 45 Y CA -0.660 57.375 58.100 -0.109 0.000 1.059 45 Y CB 0.413 38.775 38.460 -0.163 0.000 1.315 45 Y HN 0.223 nan 8.280 nan 0.000 0.455 46 V N 1.610 121.587 119.914 0.105 0.000 2.302 46 V HA -0.016 4.110 4.120 0.011 0.000 0.243 46 V C 0.421 176.599 176.094 0.139 0.000 1.036 46 V CA 2.227 64.557 62.300 0.050 0.000 1.020 46 V CB -0.543 31.304 31.823 0.041 0.000 0.657 46 V HN 0.862 nan 8.190 nan 0.000 0.453 47 M N -2.153 117.610 119.600 0.272 0.000 2.569 47 M HA 0.395 4.881 4.480 0.011 0.000 0.287 47 M C -1.354 174.931 176.300 -0.026 0.000 1.130 47 M CA -0.629 54.835 55.300 0.273 0.000 0.885 47 M CB 1.613 34.290 32.600 0.128 0.000 1.759 47 M HN -0.035 nan 8.290 nan 0.000 0.515 48 D N 1.719 122.040 120.400 -0.132 0.000 2.520 48 D HA -0.007 4.640 4.640 0.011 0.000 0.243 48 D C 0.062 176.298 176.300 -0.108 0.000 1.160 48 D CA 0.651 54.468 54.000 -0.306 0.000 0.877 48 D CB 0.455 41.148 40.800 -0.179 0.000 1.150 48 D HN 0.567 nan 8.370 nan 0.000 0.494 49 F N 3.276 123.164 119.950 -0.103 0.000 2.065 49 F HA -0.234 4.299 4.527 0.010 0.000 0.298 49 F C 2.206 177.991 175.800 -0.025 0.000 1.112 49 F CA 0.758 58.734 58.000 -0.041 0.000 1.212 49 F CB -0.565 38.412 39.000 -0.039 0.000 0.975 49 F HN 0.413 nan 8.300 nan 0.000 0.476 50 L N -0.269 121.056 121.223 0.171 0.000 2.141 50 L HA -0.164 4.183 4.340 0.011 0.000 0.209 50 L C 2.280 179.187 176.870 0.062 0.000 1.094 50 L CA 1.590 56.485 54.840 0.091 0.000 0.763 50 L CB -1.181 40.912 42.059 0.056 0.000 0.908 50 L HN 0.139 nan 8.230 nan 0.000 0.437 51 E N -0.102 120.124 120.200 0.045 0.000 2.072 51 E HA -0.240 4.117 4.350 0.011 0.000 0.191 51 E C 2.123 178.750 176.600 0.046 0.000 0.985 51 E CA 1.052 57.473 56.400 0.034 0.000 0.801 51 E CB -0.158 29.557 29.700 0.024 0.000 0.750 51 E HN 0.299 nan 8.360 nan 0.000 0.452 52 L N 0.670 121.934 121.223 0.070 0.000 2.179 52 L HA 0.053 4.400 4.340 0.011 0.000 0.208 52 L C 2.265 179.181 176.870 0.077 0.000 1.096 52 L CA 1.568 56.454 54.840 0.076 0.000 0.779 52 L CB -0.265 41.861 42.059 0.111 0.000 0.922 52 L HN 0.007 nan 8.230 nan 0.000 0.443 53 R N -0.586 119.968 120.500 0.090 0.000 2.193 53 R HA -0.130 4.217 4.340 0.011 0.000 0.213 53 R C 2.255 178.588 176.300 0.055 0.000 1.055 53 R CA 1.092 57.238 56.100 0.076 0.000 0.995 53 R CB -0.047 30.298 30.300 0.074 0.000 0.893 53 R HN 0.383 nan 8.270 nan 0.000 0.459 54 K N 0.326 120.753 120.400 0.044 0.000 2.137 54 K HA 0.007 4.334 4.320 0.011 0.000 0.202 54 K C 1.847 178.457 176.600 0.018 0.000 1.052 54 K CA 0.786 57.091 56.287 0.030 0.000 0.961 54 K CB 0.070 32.585 32.500 0.025 0.000 0.741 54 K HN 0.136 nan 8.250 nan 0.000 0.452 55 I N 1.534 122.112 120.570 0.014 0.000 2.208 55 I HA -0.284 3.893 4.170 0.011 0.000 0.245 55 I C 2.301 178.409 176.117 -0.015 0.000 1.097 55 I CA 1.383 62.679 61.300 -0.007 0.000 1.363 55 I CB -0.298 37.696 38.000 -0.010 0.000 1.051 55 I HN 0.136 nan 8.210 nan 0.000 0.413 56 V N -1.465 118.456 119.914 0.012 0.000 2.323 56 V HA -0.155 3.972 4.120 0.011 0.000 0.244 56 V C 2.070 178.178 176.094 0.023 0.000 1.041 56 V CA 1.439 63.752 62.300 0.021 0.000 1.025 56 V CB -0.902 30.959 31.823 0.064 0.000 0.656 56 V HN 0.357 nan 8.190 nan 0.000 0.451 57 E N 0.336 120.558 120.200 0.038 0.000 2.338 57 E HA -0.173 4.184 4.350 0.011 0.000 0.197 57 E C 2.164 178.771 176.600 0.011 0.000 1.007 57 E CA 1.250 57.673 56.400 0.039 0.000 0.849 57 E CB -0.095 29.635 29.700 0.050 0.000 0.774 57 E HN 0.763 nan 8.360 nan 0.000 0.506 58 E N 0.445 120.644 120.200 -0.002 0.000 2.152 58 E HA -0.100 4.257 4.350 0.011 0.000 0.192 58 E C 2.102 178.686 176.600 -0.027 0.000 0.983 58 E CA 0.565 56.958 56.400 -0.012 0.000 0.818 58 E CB 0.083 29.770 29.700 -0.021 0.000 0.758 58 E HN 0.285 nan 8.360 nan 0.000 0.467 59 I N 0.736 121.276 120.570 -0.050 0.000 2.339 59 I HA -0.187 3.990 4.170 0.011 0.000 0.245 59 I C 2.780 178.870 176.117 -0.046 0.000 1.096 59 I CA 1.377 62.630 61.300 -0.080 0.000 1.408 59 I CB -0.493 37.408 38.000 -0.165 0.000 1.092 59 I HN 0.148 nan 8.210 nan 0.000 0.423 60 T N -0.944 113.559 114.554 -0.085 0.000 2.881 60 T HA -0.216 4.140 4.350 0.011 0.000 0.270 60 T C 1.836 176.425 174.700 -0.184 0.000 1.068 60 T CA 1.197 63.154 62.100 -0.238 0.000 1.131 60 T CB -0.330 68.515 68.868 -0.040 0.000 0.871 60 T HN 0.249 nan 8.240 nan 0.000 0.479 61 K N 1.391 121.751 120.400 -0.066 0.000 2.034 61 K HA -0.209 4.118 4.320 0.011 0.000 0.214 61 K C 2.236 178.807 176.600 -0.048 0.000 1.051 61 K CA 2.026 58.292 56.287 -0.035 0.000 0.931 61 K CB -0.240 32.258 32.500 -0.003 0.000 0.715 61 K HN 0.535 nan 8.250 nan 0.000 0.446 62 E N -0.019 120.169 120.200 -0.020 0.000 2.409 62 E HA -0.127 4.230 4.350 0.011 0.000 0.198 62 E C 1.586 178.139 176.600 -0.077 0.000 1.024 62 E CA 0.590 56.989 56.400 -0.001 0.000 0.861 62 E CB 0.128 29.897 29.700 0.114 0.000 0.788 62 E HN 0.370 nan 8.360 nan 0.000 0.521 63 L N 0.078 121.191 121.223 -0.183 0.000 2.575 63 L HA 0.113 4.460 4.340 0.011 0.000 0.228 63 L C 0.557 177.286 176.870 -0.235 0.000 1.075 63 L CA -0.294 54.371 54.840 -0.291 0.000 0.867 63 L CB 0.353 42.036 42.059 -0.626 0.000 1.097 63 L HN -0.053 nan 8.230 nan 0.000 0.485 64 D N 1.140 121.390 120.400 -0.250 0.000 2.506 64 D HA -0.052 4.595 4.640 0.011 0.000 0.234 64 D C 0.374 176.405 176.300 -0.447 0.000 1.143 64 D CA 0.517 54.268 54.000 -0.414 0.000 0.871 64 D CB 0.286 40.730 40.800 -0.594 0.000 1.190 64 D HN 0.220 nan 8.370 nan 0.000 0.459 65 H N 0.699 119.809 119.070 0.066 0.000 2.445 65 H HA -0.230 4.333 4.556 0.012 0.000 0.322 65 H C -0.041 175.295 175.328 0.013 0.000 1.053 65 H CA 0.510 56.578 56.048 0.033 0.000 1.109 65 H CB -1.212 28.565 29.762 0.025 0.000 1.546 65 H HN 0.186 nan 8.280 nan 0.000 0.397 66 R N 1.218 121.746 120.500 0.046 0.000 2.604 66 R HA 0.202 4.549 4.340 0.011 0.000 0.281 66 R C -0.334 175.971 176.300 0.008 0.000 1.020 66 R CA -1.097 55.017 56.100 0.023 0.000 0.899 66 R CB 1.222 31.515 30.300 -0.012 0.000 1.205 66 R HN 0.312 nan 8.270 nan 0.000 0.450 67 N N 3.478 122.185 118.700 0.011 0.000 2.394 67 N HA -0.019 4.727 4.740 0.011 0.000 0.288 67 N C 0.959 176.478 175.510 0.016 0.000 1.272 67 N CA 0.216 53.273 53.050 0.011 0.000 1.004 67 N CB 0.038 38.533 38.487 0.013 0.000 1.393 67 N HN 0.607 nan 8.380 nan 0.000 0.488 68 L N 1.610 122.847 121.223 0.023 0.000 2.357 68 L HA -0.225 4.122 4.340 0.011 0.000 0.220 68 L C 0.456 177.385 176.870 0.100 0.000 1.123 68 L CA 0.827 55.695 54.840 0.048 0.000 0.782 68 L CB -0.436 41.633 42.059 0.016 0.000 0.910 68 L HN 0.535 nan 8.230 nan 0.000 0.442 69 N N 0.348 119.090 118.700 0.069 0.000 3.115 69 N HA -0.016 4.731 4.740 0.011 0.000 0.305 69 N C 0.479 176.004 175.510 0.025 0.000 1.305 69 N CA 0.213 53.298 53.050 0.057 0.000 1.154 69 N CB -0.265 38.243 38.487 0.035 0.000 1.454 69 N HN 0.364 nan 8.380 nan 0.000 0.551 70 N N -0.728 117.977 118.700 0.008 0.000 2.268 70 N HA 0.212 4.958 4.740 0.011 0.000 0.256 70 N C 0.834 176.264 175.510 -0.133 0.000 1.090 70 N CA 0.019 53.039 53.050 -0.050 0.000 0.806 70 N CB 0.615 39.069 38.487 -0.055 0.000 1.644 70 N HN 0.092 nan 8.380 nan 0.000 0.544 71 I N 0.686 121.125 120.570 -0.218 0.000 2.876 71 I HA 0.065 4.241 4.170 0.011 0.000 0.264 71 I C -0.452 175.175 176.117 -0.815 0.000 1.204 71 I CA 0.939 61.883 61.300 -0.592 0.000 1.485 71 I CB 0.095 37.520 38.000 -0.958 0.000 1.103 71 I HN -0.062 nan 8.210 nan 0.000 0.446 72 F N -0.365 119.448 119.950 -0.228 0.000 2.565 72 F HA 0.283 4.816 4.527 0.010 0.000 0.313 72 F C 1.041 176.781 175.800 -0.100 0.000 1.091 72 F CA -0.994 56.907 58.000 -0.165 0.000 0.915 72 F CB 1.415 40.317 39.000 -0.163 0.000 1.208 72 F HN -0.298 nan 8.300 nan 0.000 0.453 73 E N 0.864 121.124 120.200 0.100 0.000 2.358 73 E HA -0.065 4.292 4.350 0.011 0.000 0.195 73 E C -0.094 176.537 176.600 0.052 0.000 1.010 73 E CA 0.851 57.281 56.400 0.050 0.000 0.856 73 E CB 0.145 29.861 29.700 0.027 0.000 0.795 73 E HN 0.427 nan 8.360 nan 0.000 0.504 74 N N -0.072 118.677 118.700 0.082 0.000 2.640 74 N HA 0.216 4.963 4.740 0.011 0.000 0.262 74 N C -2.767 172.731 175.510 -0.019 0.000 1.174 74 N CA -2.098 50.964 53.050 0.021 0.000 0.791 74 N CB 1.489 39.985 38.487 0.015 0.000 1.279 74 N HN -0.173 nan 8.380 nan 0.000 0.535 75 P HA 0.031 nan 4.420 nan 0.000 0.262 75 P C -0.191 177.038 177.300 -0.118 0.000 1.647 75 P CA 0.230 63.221 63.100 -0.182 0.000 0.865 75 P CB -0.684 31.016 31.700 0.000 0.000 1.834 76 T N -4.114 110.363 114.554 -0.128 0.000 2.868 76 T HA 0.095 4.452 4.350 0.011 0.000 0.292 76 T C 1.467 176.144 174.700 -0.039 0.000 1.028 76 T CA -0.212 61.864 62.100 -0.040 0.000 1.059 76 T CB 0.493 69.343 68.868 -0.030 0.000 0.991 76 T HN -0.031 nan 8.240 nan 0.000 0.531 77 T N 1.686 116.278 114.554 0.063 0.000 2.720 77 T HA -0.121 4.235 4.350 0.011 0.000 0.268 77 T C 1.773 176.475 174.700 0.004 0.000 1.037 77 T CA 1.887 64.033 62.100 0.077 0.000 1.144 77 T CB -0.414 68.530 68.868 0.126 0.000 0.864 77 T HN 0.771 nan 8.240 nan 0.000 0.444 78 E N 1.303 121.501 120.200 -0.005 0.000 2.058 78 E HA -0.104 4.252 4.350 0.011 0.000 0.194 78 E C 2.340 178.950 176.600 0.017 0.000 0.997 78 E CA 1.051 57.448 56.400 -0.004 0.000 0.801 78 E CB -0.254 29.440 29.700 -0.009 0.000 0.746 78 E HN 0.329 nan 8.360 nan 0.000 0.450 79 N N 0.279 118.973 118.700 -0.011 0.000 2.120 79 N HA -0.105 4.641 4.740 0.011 0.000 0.188 79 N C 1.811 177.330 175.510 0.015 0.000 1.024 79 N CA 0.961 54.027 53.050 0.026 0.000 0.852 79 N CB -0.184 38.294 38.487 -0.015 0.000 1.003 79 N HN 0.204 nan 8.380 nan 0.000 0.424 80 I N 0.760 121.186 120.570 -0.239 0.000 2.226 80 I HA -0.215 3.962 4.170 0.011 0.000 0.245 80 I C 2.260 178.467 176.117 0.150 0.000 1.100 80 I CA 0.948 62.106 61.300 -0.238 0.000 1.374 80 I CB -0.340 37.423 38.000 -0.394 0.000 1.057 80 I HN 0.061 nan 8.210 nan 0.000 0.413 81 A N 1.012 123.896 122.820 0.108 0.000 1.877 81 A HA -0.168 4.158 4.320 0.011 0.000 0.216 81 A C 2.357 180.087 177.584 0.244 0.000 1.186 81 A CA 1.403 53.539 52.037 0.164 0.000 0.620 81 A CB -0.859 18.197 19.000 0.093 0.000 0.822 81 A HN 0.371 nan 8.150 nan 0.000 0.443 82 L N -2.423 118.947 121.223 0.245 0.000 2.046 82 L HA -0.215 4.131 4.340 0.011 0.000 0.208 82 L C 2.509 179.579 176.870 0.333 0.000 1.077 82 L CA 1.729 56.749 54.840 0.300 0.000 0.747 82 L CB -0.382 41.827 42.059 0.249 0.000 0.896 82 L HN 0.777 nan 8.230 nan 0.000 0.432 83 W N 0.991 122.417 121.300 0.210 0.000 2.332 83 W HA -0.252 4.415 4.660 0.012 0.000 0.321 83 W C 2.335 178.925 176.519 0.119 0.000 1.219 83 W CA 1.793 59.256 57.345 0.198 0.000 1.277 83 W CB -0.384 29.309 29.460 0.388 0.000 1.161 83 W HN -0.006 nan 8.180 nan 0.000 0.476 84 I N 0.731 121.425 120.570 0.206 0.000 2.194 84 I HA -0.304 3.873 4.170 0.011 0.000 0.246 84 I C 2.581 178.639 176.117 -0.098 0.000 1.093 84 I CA 1.725 63.000 61.300 -0.041 0.000 1.355 84 I CB -1.342 36.746 38.000 0.147 0.000 1.046 84 I HN 0.235 nan 8.210 nan 0.000 0.413 85 G N 0.091 108.917 108.800 0.043 0.000 2.421 85 G HA2 -0.295 3.672 3.960 0.011 0.000 0.216 85 G HA3 -0.295 3.672 3.960 0.011 0.000 0.216 85 G C 1.545 176.315 174.900 -0.218 0.000 1.171 85 G CA 0.920 46.000 45.100 -0.033 0.000 0.775 85 G HN 0.476 nan 8.290 nan 0.000 0.543 86 E N -0.183 119.922 120.200 -0.158 0.000 2.047 86 E HA -0.126 4.230 4.350 0.011 0.000 0.191 86 E C 2.671 179.096 176.600 -0.290 0.000 0.987 86 E CA 0.436 56.712 56.400 -0.207 0.000 0.799 86 E CB -0.066 29.559 29.700 -0.125 0.000 0.752 86 E HN 0.100 nan 8.360 nan 0.000 0.449 87 R N 0.534 120.775 120.500 -0.432 0.000 2.091 87 R HA -0.114 4.232 4.340 0.011 0.000 0.238 87 R C 2.382 178.500 176.300 -0.303 0.000 1.136 87 R CA 1.143 56.968 56.100 -0.458 0.000 0.959 87 R CB -0.612 29.231 30.300 -0.762 0.000 0.856 87 R HN 0.390 nan 8.270 nan 0.000 0.437 88 I N 0.095 120.505 120.570 -0.266 0.000 2.286 88 I HA -0.270 3.907 4.170 0.011 0.000 0.248 88 I C 2.530 178.534 176.117 -0.189 0.000 1.115 88 I CA 1.090 62.277 61.300 -0.188 0.000 1.392 88 I CB -0.253 37.660 38.000 -0.145 0.000 1.065 88 I HN 0.137 nan 8.210 nan 0.000 0.418 89 R N 0.804 121.161 120.500 -0.239 0.000 2.083 89 R HA -0.192 4.155 4.340 0.011 0.000 0.237 89 R C 1.658 177.852 176.300 -0.176 0.000 1.137 89 R CA 1.838 57.796 56.100 -0.236 0.000 0.951 89 R CB -0.422 29.704 30.300 -0.290 0.000 0.851 89 R HN 0.326 nan 8.270 nan 0.000 0.434 90 D N -0.082 120.216 120.400 -0.170 0.000 2.378 90 D HA -0.099 4.548 4.640 0.011 0.000 0.222 90 D C 1.242 177.474 176.300 -0.113 0.000 0.980 90 D CA 1.111 55.030 54.000 -0.135 0.000 0.907 90 D CB 0.111 40.830 40.800 -0.135 0.000 0.899 90 D HN -0.000 nan 8.370 nan 0.000 0.527 91 K N -0.494 119.837 120.400 -0.115 0.000 2.374 91 K HA 0.255 4.582 4.320 0.011 0.000 0.202 91 K C -0.026 176.533 176.600 -0.068 0.000 1.040 91 K CA -0.067 56.168 56.287 -0.086 0.000 1.085 91 K CB 0.513 32.961 32.500 -0.087 0.000 0.873 91 K HN 0.004 nan 8.250 nan 0.000 0.539 92 L N 3.846 125.020 121.223 -0.082 0.000 2.313 92 L HA 0.289 4.636 4.340 0.011 0.000 0.282 92 L C -1.883 174.951 176.870 -0.059 0.000 1.092 92 L CA -1.999 52.803 54.840 -0.064 0.000 0.831 92 L CB 0.533 42.541 42.059 -0.085 0.000 1.159 92 L HN 0.075 nan 8.230 nan 0.000 0.442 93 P HA 0.041 nan 4.420 nan 0.000 0.267 93 P C -2.219 175.038 177.300 -0.072 0.000 1.201 93 P CA -1.072 62.017 63.100 -0.018 0.000 0.775 93 P CB -0.088 31.647 31.700 0.058 0.000 0.854 94 P HA -0.048 nan 4.420 nan 0.000 0.230 94 P C 0.507 177.534 177.300 -0.455 0.000 1.158 94 P CA 1.237 64.120 63.100 -0.361 0.000 0.769 94 P CB -0.218 31.179 31.700 -0.504 0.000 0.807 95 Y N -0.401 119.882 120.300 -0.029 0.000 2.470 95 Y HA 0.165 4.720 4.550 0.009 0.000 0.284 95 Y C 1.277 177.162 175.900 -0.026 0.000 1.188 95 Y CA -0.387 57.696 58.100 -0.028 0.000 1.269 95 Y CB -0.222 38.218 38.460 -0.033 0.000 1.094 95 Y HN -0.159 nan 8.280 nan 0.000 0.518 96 V N -2.034 117.904 119.914 0.039 0.000 3.181 96 V HA 0.758 4.884 4.120 0.011 0.000 0.308 96 V C -0.944 175.138 176.094 -0.021 0.000 1.214 96 V CA -1.632 60.684 62.300 0.026 0.000 1.053 96 V CB 2.568 34.416 31.823 0.041 0.000 1.069 96 V HN 0.086 nan 8.190 nan 0.000 0.441 97 K N 1.306 121.696 120.400 -0.017 0.000 2.508 97 K HA 0.755 5.081 4.320 0.011 0.000 0.260 97 K C -1.399 175.170 176.600 -0.051 0.000 0.949 97 K CA -0.954 55.301 56.287 -0.054 0.000 0.834 97 K CB 2.298 34.773 32.500 -0.042 0.000 1.365 97 K HN 0.779 nan 8.250 nan 0.000 0.437 98 L N 2.736 123.877 121.223 -0.136 0.000 2.433 98 L HA 0.180 4.527 4.340 0.011 0.000 0.275 98 L C 0.814 177.685 176.870 0.002 0.000 1.128 98 L CA 0.502 55.257 54.840 -0.142 0.000 0.875 98 L CB 0.678 42.500 42.059 -0.395 0.000 1.171 98 L HN 0.936 nan 8.230 nan 0.000 0.463 99 K N 4.703 125.184 120.400 0.135 0.000 2.168 99 K HA 0.216 4.542 4.320 0.011 0.000 0.201 99 K C 0.287 177.118 176.600 0.385 0.000 1.049 99 K CA 0.740 57.173 56.287 0.242 0.000 0.974 99 K CB 0.230 32.823 32.500 0.155 0.000 0.792 99 K HN 0.682 nan 8.250 nan 0.000 0.463 100 R N -0.549 120.157 120.500 0.344 0.000 2.629 100 R HA 0.429 4.775 4.340 0.011 0.000 0.266 100 R C -1.921 174.564 176.300 0.309 0.000 1.051 100 R CA -0.694 55.603 56.100 0.329 0.000 0.895 100 R CB 1.829 32.234 30.300 0.175 0.000 1.246 100 R HN -0.081 nan 8.270 nan 0.000 0.459 101 V N 3.883 123.974 119.914 0.296 0.000 2.525 101 V HA 0.453 4.580 4.120 0.011 0.000 0.299 101 V C -0.877 175.287 176.094 0.116 0.000 1.034 101 V CA -0.690 61.751 62.300 0.236 0.000 0.863 101 V CB 2.023 34.036 31.823 0.316 0.000 0.999 101 V HN 0.518 nan 8.190 nan 0.000 0.423 102 V N 6.131 126.108 119.914 0.105 0.000 2.444 102 V HA 0.535 4.662 4.120 0.011 0.000 0.294 102 V C -0.645 175.455 176.094 0.010 0.000 1.022 102 V CA -0.623 61.672 62.300 -0.009 0.000 0.850 102 V CB 1.720 33.578 31.823 0.059 0.000 0.992 102 V HN 0.628 nan 8.190 nan 0.000 0.426 103 L N 5.693 126.851 121.223 -0.108 0.000 2.319 103 L HA 0.668 5.014 4.340 0.011 0.000 0.281 103 L C -1.369 175.455 176.870 -0.077 0.000 1.005 103 L CA -0.295 54.566 54.840 0.035 0.000 0.828 103 L CB 1.211 43.335 42.059 0.109 0.000 1.227 103 L HN 0.643 nan 8.230 nan 0.000 0.415 104 W N 4.346 125.761 121.300 0.191 0.000 2.349 104 W HA 0.414 5.080 4.660 0.010 0.000 0.309 104 W C 0.261 176.846 176.519 0.109 0.000 1.083 104 W CA -0.419 57.023 57.345 0.160 0.000 1.224 104 W CB 0.999 30.574 29.460 0.191 0.000 1.256 104 W HN 0.482 nan 8.180 nan 0.000 0.461 105 E N 3.436 123.757 120.200 0.201 0.000 1.963 105 E HA 0.421 4.777 4.350 0.011 0.000 0.274 105 E C 0.949 177.487 176.600 -0.104 0.000 1.061 105 E CA 0.737 57.051 56.400 -0.144 0.000 0.847 105 E CB -0.067 29.591 29.700 -0.071 0.000 1.083 105 E HN 0.745 nan 8.360 nan 0.000 0.402 106 G N 5.019 113.743 108.800 -0.127 0.000 2.947 106 G HA2 -0.315 3.651 3.960 0.011 0.000 0.251 106 G HA3 -0.315 3.651 3.960 0.011 0.000 0.251 106 G C 0.251 175.306 174.900 0.260 0.000 1.481 106 G CA 0.337 45.447 45.100 0.017 0.000 1.006 106 G HN 0.511 nan 8.290 nan 0.000 0.561 107 K N -0.289 120.210 120.400 0.166 0.000 2.552 107 K HA 0.285 4.611 4.320 0.011 0.000 0.196 107 K C 0.759 177.345 176.600 -0.024 0.000 1.785 107 K CA 0.751 57.049 56.287 0.019 0.000 1.076 107 K CB 0.222 32.657 32.500 -0.109 0.000 1.559 107 K HN 0.306 nan 8.250 nan 0.000 0.591 108 D N 0.519 120.985 120.400 0.109 0.000 2.417 108 D HA 0.132 4.779 4.640 0.011 0.000 0.207 108 D C -0.438 176.050 176.300 0.314 0.000 1.075 108 D CA 0.255 54.340 54.000 0.141 0.000 0.851 108 D CB 0.473 41.309 40.800 0.059 0.000 0.976 108 D HN 0.105 nan 8.370 nan 0.000 0.505 109 N N 0.369 119.287 118.700 0.362 0.000 2.258 109 N HA 0.568 5.315 4.740 0.011 0.000 0.299 109 N C -0.144 175.471 175.510 0.175 0.000 1.047 109 N CA -0.279 52.910 53.050 0.232 0.000 0.814 109 N CB 2.801 41.341 38.487 0.089 0.000 1.413 109 N HN -0.018 nan 8.380 nan 0.000 0.478 110 G N -0.435 108.227 108.800 -0.230 0.000 2.649 110 G HA2 0.561 4.528 3.960 0.011 0.000 0.290 110 G HA3 0.561 4.528 3.960 0.011 0.000 0.290 110 G C -1.710 172.897 174.900 -0.490 0.000 1.426 110 G CA -0.348 44.385 45.100 -0.613 0.000 0.794 110 G HN 0.275 nan 8.290 nan 0.000 0.483 111 V N 0.225 119.882 119.914 -0.428 0.000 2.540 111 V HA 0.604 4.731 4.120 0.011 0.000 0.302 111 V C -0.498 175.435 176.094 -0.268 0.000 1.035 111 V CA -0.659 61.484 62.300 -0.263 0.000 0.873 111 V CB 1.743 33.489 31.823 -0.129 0.000 0.992 111 V HN 0.818 nan 8.190 nan 0.000 0.428 112 E N 4.636 124.706 120.200 -0.217 0.000 2.155 112 E HA 0.588 4.945 4.350 0.011 0.000 0.264 112 E C -1.625 174.871 176.600 -0.172 0.000 0.886 112 E CA -0.550 55.750 56.400 -0.167 0.000 0.752 112 E CB 1.380 30.995 29.700 -0.141 0.000 1.133 112 E HN 0.600 nan 8.360 nan 0.000 0.414 113 L N 3.858 124.968 121.223 -0.188 0.000 2.322 113 L HA 0.515 4.862 4.340 0.011 0.000 0.281 113 L C -0.174 176.391 176.870 -0.507 0.000 1.014 113 L CA -0.635 53.953 54.840 -0.419 0.000 0.815 113 L CB 1.764 43.523 42.059 -0.500 0.000 1.247 113 L HN 0.599 nan 8.230 nan 0.000 0.421 114 E N 2.559 122.396 120.200 -0.606 0.000 2.238 114 E HA 0.475 4.832 4.350 0.011 0.000 0.267 114 E C -1.557 174.741 176.600 -0.504 0.000 0.887 114 E CA -0.585 55.599 56.400 -0.361 0.000 0.769 114 E CB 2.084 31.690 29.700 -0.157 0.000 1.187 114 E HN 0.371 nan 8.360 nan 0.000 0.416 115 W N 0.000 121.307 121.300 0.012 0.000 2.388 115 W HA 0.000 4.664 4.660 0.007 0.000 0.303 115 W CA 0.000 57.351 57.345 0.010 0.000 1.226 115 W CB 0.000 29.465 29.460 0.008 0.000 1.126 115 W HN 0.000 nan 8.180 nan 0.000 0.535