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 1ule_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYHLFVNNQ VKLQNDFKPE SVAAIRSSAF NSKGGTTVFN FLSAGENILL DATA SEQUENCE HISIRPGENV IVFNSRLKNG AWGPEERIPY AEKFRPPNPS ITVIDHGDRF DATA SEQUENCE QIRFDYGTSI YYNKRIKENA AAIAYNAENS LFSSPVTVDV HGLLPPLPPA 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 0.000 176.116 176.300 -0.307 0.000 1.140 1 M CA 0.000 55.158 55.300 -0.236 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.159 0.000 1.302 2 L N 5.707 126.688 121.223 -0.404 0.000 2.307 2 L HA 0.818 5.159 4.340 0.001 0.000 0.282 2 L C -1.939 174.589 176.870 -0.569 0.000 1.051 2 L CA 0.211 54.833 54.840 -0.363 0.000 0.804 2 L CB 0.847 42.734 42.059 -0.287 0.000 1.197 2 L HN 0.710 nan 8.230 nan 0.000 0.431 3 Y N 2.457 122.603 120.300 -0.256 0.000 2.553 3 Y HA 0.469 5.020 4.550 0.001 0.000 0.347 3 Y C -0.785 174.923 175.900 -0.320 0.000 1.019 3 Y CA -0.633 57.334 58.100 -0.222 0.000 1.032 3 Y CB 1.730 40.131 38.460 -0.099 0.000 1.284 3 Y HN 0.565 nan 8.280 nan 0.000 0.466 4 H N 2.287 121.452 119.070 0.158 0.000 2.673 4 H HA 0.370 4.927 4.556 0.001 0.000 0.293 4 H C -1.214 174.125 175.328 0.017 0.000 1.065 4 H CA -0.722 55.327 56.048 0.002 0.000 1.236 4 H CB 1.145 30.884 29.762 -0.038 0.000 1.389 4 H HN 0.348 nan 8.280 nan 0.000 0.481 5 L N 4.876 126.148 121.223 0.081 0.000 2.268 5 L HA 0.317 4.658 4.340 0.001 0.000 0.289 5 L C -1.288 175.689 176.870 0.179 0.000 1.064 5 L CA -0.147 54.786 54.840 0.156 0.000 0.824 5 L CB -0.644 41.486 42.059 0.118 0.000 1.202 5 L HN 0.361 nan 8.230 nan 0.000 0.433 6 F N 3.742 123.835 119.950 0.238 0.000 2.389 6 F HA 0.305 4.833 4.527 0.001 0.000 0.337 6 F C 0.684 176.557 175.800 0.122 0.000 1.112 6 F CA -0.107 58.010 58.000 0.195 0.000 1.192 6 F CB 1.076 40.128 39.000 0.085 0.000 1.185 6 F HN 0.221 nan 8.300 nan 0.000 0.552 7 V N 4.367 124.311 119.914 0.050 0.000 2.763 7 V HA 0.000 4.121 4.120 0.001 0.000 0.306 7 V C 0.248 176.172 176.094 -0.284 0.000 1.059 7 V CA -0.348 61.588 62.300 -0.607 0.000 1.138 7 V CB 0.093 31.538 31.823 -0.630 0.000 0.940 7 V HN 0.893 nan 8.190 nan 0.000 0.489 8 N N 4.049 122.535 118.700 -0.356 0.000 2.740 8 N HA -0.202 4.538 4.740 0.001 0.000 0.248 8 N C -0.332 175.136 175.510 -0.071 0.000 1.062 8 N CA 1.534 54.478 53.050 -0.176 0.000 0.704 8 N CB -1.272 37.126 38.487 -0.150 0.000 0.968 8 N HN 0.958 nan 8.380 nan 0.000 0.547 9 N N -0.705 117.984 118.700 -0.019 0.000 3.449 9 N HA 0.399 5.139 4.740 0.001 0.000 0.312 9 N C -1.653 173.901 175.510 0.073 0.000 1.582 9 N CA -0.514 52.562 53.050 0.042 0.000 0.850 9 N CB 1.125 39.671 38.487 0.099 0.000 1.822 9 N HN 0.212 nan 8.380 nan 0.000 0.577 10 Q N -0.625 119.225 119.800 0.082 0.000 2.685 10 Q HA 0.579 4.920 4.340 0.001 0.000 0.301 10 Q C -1.799 174.236 176.000 0.058 0.000 0.924 10 Q CA -0.979 54.857 55.803 0.054 0.000 0.755 10 Q CB 2.031 30.772 28.738 0.006 0.000 1.470 10 Q HN 0.307 nan 8.270 nan 0.000 0.434 11 V N -2.018 117.888 119.914 -0.014 0.000 2.709 11 V HA 0.661 4.781 4.120 0.001 0.000 0.308 11 V C -0.905 175.127 176.094 -0.102 0.000 1.062 11 V CA -0.867 61.419 62.300 -0.024 0.000 0.901 11 V CB 1.576 33.358 31.823 -0.068 0.000 1.003 11 V HN 0.850 nan 8.190 nan 0.000 0.425 12 K N 4.447 124.834 120.400 -0.021 0.000 2.248 12 K HA 0.600 4.920 4.320 0.001 0.000 0.281 12 K C -0.605 175.989 176.600 -0.010 0.000 1.054 12 K CA -0.641 55.637 56.287 -0.016 0.000 0.903 12 K CB 0.911 33.433 32.500 0.037 0.000 1.077 12 K HN 0.837 nan 8.250 nan 0.000 0.474 13 L N 4.038 125.216 121.223 -0.075 0.000 2.426 13 L HA 0.045 4.386 4.340 0.001 0.000 0.271 13 L C 1.466 178.429 176.870 0.154 0.000 1.169 13 L CA -0.332 54.497 54.840 -0.019 0.000 0.836 13 L CB 0.896 42.932 42.059 -0.037 0.000 1.112 13 L HN 0.757 nan 8.230 nan 0.000 0.465 14 Q N 2.309 122.277 119.800 0.280 0.000 2.167 14 Q HA -0.055 4.286 4.340 0.001 0.000 0.202 14 Q C -0.344 175.736 176.000 0.133 0.000 0.970 14 Q CA 1.505 57.416 55.803 0.181 0.000 0.855 14 Q CB 0.218 29.050 28.738 0.156 0.000 0.911 14 Q HN 0.742 nan 8.270 nan 0.000 0.438 15 N N -0.166 118.624 118.700 0.151 0.000 2.321 15 N HA 0.255 4.995 4.740 0.001 0.000 0.290 15 N C -1.775 173.818 175.510 0.139 0.000 1.212 15 N CA -0.825 52.297 53.050 0.120 0.000 0.767 15 N CB 1.386 39.937 38.487 0.107 0.000 1.494 15 N HN -0.102 nan 8.380 nan 0.000 0.479 16 D N 0.580 121.052 120.400 0.121 0.000 2.424 16 D HA 0.039 4.680 4.640 0.001 0.000 0.244 16 D C -0.817 175.603 176.300 0.201 0.000 1.134 16 D CA 0.205 54.296 54.000 0.152 0.000 0.881 16 D CB 0.320 41.189 40.800 0.114 0.000 1.191 16 D HN 0.271 nan 8.370 nan 0.000 0.445 17 F N 3.553 123.573 119.950 0.118 0.000 2.438 17 F HA 0.151 4.679 4.527 0.001 0.000 0.360 17 F C 0.751 176.636 175.800 0.142 0.000 1.118 17 F CA -0.118 57.974 58.000 0.154 0.000 1.164 17 F CB 0.035 39.183 39.000 0.247 0.000 1.131 17 F HN 0.219 nan 8.300 nan 0.000 0.527 18 K N 5.663 125.957 120.400 -0.176 0.000 2.283 18 K HA 0.678 4.999 4.320 0.001 0.000 0.257 18 K C -3.147 173.300 176.600 -0.254 0.000 1.066 18 K CA -2.437 53.775 56.287 -0.125 0.000 0.891 18 K CB 1.044 33.517 32.500 -0.044 0.000 1.438 18 K HN 0.104 nan 8.250 nan 0.000 0.464 19 P HA -0.094 nan 4.420 nan 0.000 0.263 19 P C -0.616 176.563 177.300 -0.202 0.000 1.168 19 P CA 0.955 63.942 63.100 -0.188 0.000 0.759 19 P CB 0.227 31.858 31.700 -0.115 0.000 0.782 20 E N -1.074 118.982 120.200 -0.240 0.000 4.201 20 E HA -0.143 4.207 4.350 0.001 0.000 0.387 20 E C 0.012 176.461 176.600 -0.252 0.000 0.566 20 E CA 0.936 57.212 56.400 -0.208 0.000 1.404 20 E CB -1.965 27.660 29.700 -0.124 0.000 1.860 20 E HN 0.454 nan 8.360 nan 0.000 0.379 21 S N 0.525 115.989 115.700 -0.393 0.000 2.572 21 S HA 0.356 4.826 4.470 0.001 0.000 0.279 21 S C 0.347 174.703 174.600 -0.407 0.000 1.341 21 S CA 0.036 57.936 58.200 -0.501 0.000 1.043 21 S CB 1.535 64.105 63.200 -1.050 0.000 0.887 21 S HN 0.146 nan 8.310 nan 0.000 0.516 22 V N 1.516 121.413 119.914 -0.029 0.000 2.686 22 V HA 0.736 4.857 4.120 0.001 0.000 0.306 22 V C -0.350 176.029 176.094 0.475 0.000 1.065 22 V CA -0.828 61.592 62.300 0.200 0.000 0.894 22 V CB 1.656 33.528 31.823 0.082 0.000 1.004 22 V HN 0.946 nan 8.190 nan 0.000 0.424 23 A N 3.460 126.573 122.820 0.488 0.000 2.311 23 A HA 0.898 5.219 4.320 0.001 0.000 0.306 23 A C -0.066 177.608 177.584 0.150 0.000 1.189 23 A CA -0.291 51.946 52.037 0.332 0.000 0.791 23 A CB 1.235 20.372 19.000 0.228 0.000 1.172 23 A HN 1.397 nan 8.150 nan 0.000 0.481 24 A N 3.643 126.533 122.820 0.116 0.000 2.256 24 A HA 0.669 4.990 4.320 0.001 0.000 0.317 24 A C -0.383 177.172 177.584 -0.048 0.000 1.318 24 A CA -0.277 51.776 52.037 0.027 0.000 0.894 24 A CB -0.179 18.861 19.000 0.067 0.000 1.165 24 A HN 0.741 nan 8.150 nan 0.000 0.525 25 I N 2.722 123.207 120.570 -0.141 0.000 2.331 25 I HA 0.422 4.593 4.170 0.001 0.000 0.292 25 I C 0.352 176.327 176.117 -0.237 0.000 0.998 25 I CA -0.165 60.991 61.300 -0.240 0.000 1.267 25 I CB 1.266 38.990 38.000 -0.460 0.000 1.386 25 I HN 0.630 nan 8.210 nan 0.000 0.476 26 R N 3.789 124.174 120.500 -0.191 0.000 2.628 26 R HA 0.513 4.854 4.340 0.001 0.000 0.288 26 R C -1.004 175.208 176.300 -0.147 0.000 0.980 26 R CA -0.697 55.306 56.100 -0.161 0.000 0.891 26 R CB 2.407 32.656 30.300 -0.085 0.000 1.188 26 R HN 0.597 nan 8.270 nan 0.000 0.450 27 S N 0.178 115.788 115.700 -0.150 0.000 2.509 27 S HA 0.158 4.628 4.470 0.001 0.000 0.297 27 S C 0.874 175.491 174.600 0.029 0.000 1.118 27 S CA -0.631 57.540 58.200 -0.049 0.000 1.074 27 S CB 1.286 64.468 63.200 -0.031 0.000 1.038 27 S HN 0.674 nan 8.310 nan 0.000 0.498 28 S N 2.707 118.442 115.700 0.058 0.000 2.593 28 S HA 0.571 5.042 4.470 0.001 0.000 0.217 28 S C 0.416 175.074 174.600 0.097 0.000 0.966 28 S CA 0.042 58.279 58.200 0.061 0.000 0.914 28 S CB -0.262 62.963 63.200 0.042 0.000 0.776 28 S HN 1.105 nan 8.310 nan 0.000 0.523 29 A N 0.628 123.539 122.820 0.152 0.000 2.610 29 A HA 0.728 5.048 4.320 0.001 0.000 0.291 29 A C -1.945 175.835 177.584 0.326 0.000 1.086 29 A CA -0.749 51.402 52.037 0.190 0.000 0.677 29 A CB 0.869 19.947 19.000 0.131 0.000 1.278 29 A HN 0.442 nan 8.150 nan 0.000 0.414 30 F N 1.957 121.979 119.950 0.121 0.000 2.659 30 F HA 0.444 4.972 4.527 0.001 0.000 0.342 30 F C -0.889 174.947 175.800 0.060 0.000 1.168 30 F CA -1.114 56.964 58.000 0.130 0.000 1.003 30 F CB 1.525 40.610 39.000 0.141 0.000 1.267 30 F HN 0.465 nan 8.300 nan 0.000 0.463 31 N N 4.502 122.921 118.700 -0.469 0.000 2.868 31 N HA 0.027 4.768 4.740 0.001 0.000 0.252 31 N C 1.210 176.305 175.510 -0.692 0.000 1.130 31 N CA 0.438 53.233 53.050 -0.424 0.000 1.026 31 N CB 1.151 39.478 38.487 -0.266 0.000 1.335 31 N HN 0.706 nan 8.380 nan 0.000 0.516 32 S N 1.543 116.827 115.700 -0.694 0.000 2.423 32 S HA -0.217 4.253 4.470 0.001 0.000 0.238 32 S C 1.131 175.566 174.600 -0.276 0.000 1.028 32 S CA 1.098 58.996 58.200 -0.502 0.000 1.000 32 S CB -0.125 63.032 63.200 -0.071 0.000 0.797 32 S HN 0.443 nan 8.310 nan 0.000 0.487 33 K N 1.610 121.870 120.400 -0.233 0.000 2.446 33 K HA 0.283 4.604 4.320 0.001 0.000 0.203 33 K C 1.033 177.516 176.600 -0.195 0.000 1.027 33 K CA 0.084 56.272 56.287 -0.165 0.000 1.166 33 K CB 0.326 32.759 32.500 -0.111 0.000 0.869 33 K HN 0.453 nan 8.250 nan 0.000 0.504 34 G N 0.298 108.933 108.800 -0.275 0.000 2.616 34 G HA2 0.365 4.326 3.960 0.001 0.000 0.268 34 G HA3 0.365 4.326 3.960 0.001 0.000 0.268 34 G C 0.237 174.983 174.900 -0.257 0.000 1.213 34 G CA -0.427 44.511 45.100 -0.270 0.000 0.926 34 G HN 0.216 nan 8.290 nan 0.000 0.523 35 G N -1.497 107.162 108.800 -0.235 0.000 2.736 35 G HA2 0.476 4.437 3.960 0.001 0.000 0.229 35 G HA3 0.476 4.437 3.960 0.001 0.000 0.229 35 G C -0.023 174.729 174.900 -0.247 0.000 1.380 35 G CA -0.307 44.662 45.100 -0.218 0.000 1.040 35 G HN 0.653 nan 8.290 nan 0.000 0.568 36 T N 1.065 115.496 114.554 -0.205 0.000 2.867 36 T HA 0.408 4.759 4.350 0.001 0.000 0.297 36 T C -0.120 174.469 174.700 -0.185 0.000 0.989 36 T CA 0.650 62.633 62.100 -0.195 0.000 1.159 36 T CB 0.353 69.132 68.868 -0.149 0.000 0.928 36 T HN 0.381 nan 8.240 nan 0.000 0.538 37 T N 3.564 118.010 114.554 -0.179 0.000 2.812 37 T HA 0.545 4.896 4.350 0.001 0.000 0.282 37 T C -0.386 174.269 174.700 -0.076 0.000 0.990 37 T CA -0.591 61.425 62.100 -0.140 0.000 0.960 37 T CB 1.359 70.120 68.868 -0.178 0.000 0.948 37 T HN 0.315 nan 8.240 nan 0.000 0.438 38 V N 3.595 123.433 119.914 -0.125 0.000 2.628 38 V HA 0.664 4.785 4.120 0.001 0.000 0.306 38 V C -1.128 174.835 176.094 -0.218 0.000 1.045 38 V CA -0.842 61.388 62.300 -0.116 0.000 0.905 38 V CB 1.644 33.437 31.823 -0.049 0.000 0.997 38 V HN 0.835 nan 8.190 nan 0.000 0.436 39 F N 2.787 122.766 119.950 0.048 0.000 2.539 39 F HA 0.572 5.100 4.527 0.001 0.000 0.318 39 F C 0.175 176.010 175.800 0.058 0.000 1.135 39 F CA -0.580 57.454 58.000 0.057 0.000 0.915 39 F CB 2.037 41.059 39.000 0.037 0.000 1.176 39 F HN 0.376 nan 8.300 nan 0.000 0.440 40 N N 2.634 121.451 118.700 0.195 0.000 2.269 40 N HA 0.434 5.175 4.740 0.001 0.000 0.304 40 N C -1.562 173.974 175.510 0.043 0.000 1.072 40 N CA -0.546 52.628 53.050 0.208 0.000 0.802 40 N CB 1.987 40.601 38.487 0.212 0.000 1.348 40 N HN 0.279 nan 8.380 nan 0.000 0.484 41 F N 1.689 121.625 119.950 -0.024 0.000 2.388 41 F HA 0.470 4.997 4.527 0.001 0.000 0.358 41 F C 0.271 176.072 175.800 0.002 0.000 1.122 41 F CA -0.568 57.379 58.000 -0.088 0.000 1.056 41 F CB 0.785 39.650 39.000 -0.226 0.000 1.155 41 F HN 0.101 nan 8.300 nan 0.000 0.461 42 L N 2.813 124.091 121.223 0.091 0.000 2.331 42 L HA 0.609 4.949 4.340 0.001 0.000 0.275 42 L C 0.352 177.289 176.870 0.111 0.000 1.022 42 L CA -0.894 54.004 54.840 0.096 0.000 0.812 42 L CB 1.841 43.926 42.059 0.043 0.000 1.257 42 L HN 0.603 nan 8.230 nan 0.000 0.435 43 S N 0.821 116.588 115.700 0.112 0.000 2.681 43 S HA 0.480 4.951 4.470 0.001 0.000 0.270 43 S C 1.064 175.709 174.600 0.074 0.000 1.209 43 S CA -0.077 58.189 58.200 0.111 0.000 0.988 43 S CB 1.548 64.814 63.200 0.109 0.000 1.006 43 S HN 0.702 nan 8.310 nan 0.000 0.558 44 A N 0.710 123.571 122.820 0.070 0.000 1.972 44 A HA 0.160 4.480 4.320 0.001 0.000 0.219 44 A C 1.976 179.584 177.584 0.040 0.000 1.169 44 A CA 1.482 53.549 52.037 0.051 0.000 0.635 44 A CB -1.612 17.418 19.000 0.050 0.000 0.810 44 A HN 1.204 nan 8.150 nan 0.000 0.446 45 G N -1.460 107.365 108.800 0.042 0.000 3.026 45 G HA2 0.305 4.266 3.960 0.001 0.000 0.208 45 G HA3 0.305 4.266 3.960 0.001 0.000 0.208 45 G C 0.255 175.169 174.900 0.024 0.000 1.169 45 G CA 0.504 45.621 45.100 0.030 0.000 0.788 45 G HN 0.611 nan 8.290 nan 0.000 0.533 46 E N -0.674 119.544 120.200 0.030 0.000 2.694 46 E HA -0.153 4.198 4.350 0.001 0.000 0.272 46 E C -0.407 176.204 176.600 0.019 0.000 1.040 46 E CA 0.086 56.499 56.400 0.023 0.000 0.809 46 E CB -1.313 28.391 29.700 0.007 0.000 1.389 46 E HN 0.425 nan 8.360 nan 0.000 0.413 47 N N 0.596 119.319 118.700 0.037 0.000 2.518 47 N HA 0.264 5.004 4.740 0.001 0.000 0.283 47 N C 0.161 175.712 175.510 0.069 0.000 1.119 47 N CA -0.070 53.001 53.050 0.035 0.000 0.983 47 N CB 0.684 39.204 38.487 0.055 0.000 1.139 47 N HN 0.119 nan 8.380 nan 0.000 0.465 48 I N 3.344 123.948 120.570 0.056 0.000 2.269 48 I HA 0.045 4.215 4.170 0.001 0.000 0.293 48 I C 1.562 177.796 176.117 0.195 0.000 1.106 48 I CA -0.182 61.194 61.300 0.127 0.000 1.248 48 I CB 0.328 38.396 38.000 0.113 0.000 1.444 48 I HN 0.354 nan 8.210 nan 0.000 0.497 49 L N 5.689 127.045 121.223 0.221 0.000 2.056 49 L HA 0.003 4.344 4.340 0.001 0.000 0.207 49 L C 0.461 177.486 176.870 0.258 0.000 1.078 49 L CA 1.156 56.165 54.840 0.282 0.000 0.749 49 L CB -0.175 42.086 42.059 0.336 0.000 0.901 49 L HN 0.461 nan 8.230 nan 0.000 0.433 50 L N -0.747 120.552 121.223 0.126 0.000 2.476 50 L HA 0.403 4.744 4.340 0.001 0.000 0.269 50 L C -1.029 175.925 176.870 0.140 0.000 0.965 50 L CA -0.426 54.374 54.840 -0.066 0.000 0.845 50 L CB 1.369 43.050 42.059 -0.630 0.000 1.259 50 L HN -0.019 nan 8.230 nan 0.000 0.403 51 H N 5.214 124.310 119.070 0.043 0.000 2.511 51 H HA 0.693 5.250 4.556 0.001 0.000 0.328 51 H C -1.282 174.019 175.328 -0.045 0.000 1.044 51 H CA -0.455 55.650 56.048 0.095 0.000 1.212 51 H CB 1.094 30.981 29.762 0.208 0.000 1.428 51 H HN 0.605 nan 8.280 nan 0.000 0.483 52 I N 4.618 124.957 120.570 -0.385 0.000 2.390 52 I HA 0.159 4.330 4.170 0.001 0.000 0.283 52 I C -0.247 175.564 176.117 -0.510 0.000 1.016 52 I CA -0.511 60.517 61.300 -0.452 0.000 1.151 52 I CB 1.460 39.421 38.000 -0.065 0.000 1.293 52 I HN 0.487 nan 8.210 nan 0.000 0.458 53 S N 7.707 123.025 115.700 -0.636 0.000 2.434 53 S HA 0.547 5.017 4.470 0.001 0.000 0.318 53 S C -0.281 174.179 174.600 -0.233 0.000 1.062 53 S CA -0.517 57.434 58.200 -0.414 0.000 1.116 53 S CB 0.055 63.038 63.200 -0.361 0.000 0.977 53 S HN 0.430 nan 8.310 nan 0.000 0.480 54 I N 5.972 126.478 120.570 -0.107 0.000 2.301 54 I HA 0.351 4.522 4.170 0.001 0.000 0.292 54 I C 0.391 176.411 176.117 -0.162 0.000 1.046 54 I CA -0.191 61.091 61.300 -0.031 0.000 1.282 54 I CB 0.545 38.620 38.000 0.124 0.000 1.409 54 I HN 0.401 nan 8.210 nan 0.000 0.484 55 R N 8.130 128.504 120.500 -0.211 0.000 2.312 55 R HA 0.264 4.605 4.340 0.001 0.000 0.310 55 R C -1.892 174.112 176.300 -0.495 0.000 1.064 55 R CA -1.481 54.446 56.100 -0.288 0.000 0.983 55 R CB 1.185 31.377 30.300 -0.180 0.000 1.139 55 R HN 0.391 nan 8.270 nan 0.000 0.536 56 P HA -0.146 nan 4.420 nan 0.000 0.217 56 P C 1.188 178.255 177.300 -0.388 0.000 1.151 56 P CA 1.270 63.793 63.100 -0.962 0.000 0.828 56 P CB 0.353 31.601 31.700 -0.754 0.000 0.788 57 G N 0.236 108.878 108.800 -0.264 0.000 2.443 57 G HA2 -0.217 3.744 3.960 0.001 0.000 0.219 57 G HA3 -0.217 3.744 3.960 0.001 0.000 0.219 57 G C 1.485 176.323 174.900 -0.103 0.000 1.131 57 G CA 0.314 45.326 45.100 -0.147 0.000 0.775 57 G HN 0.352 nan 8.290 nan 0.000 0.547 58 E N 0.064 120.195 120.200 -0.116 0.000 2.474 58 E HA 0.025 4.376 4.350 0.001 0.000 0.195 58 E C 0.733 177.313 176.600 -0.033 0.000 1.039 58 E CA -0.181 56.180 56.400 -0.065 0.000 0.881 58 E CB -0.037 29.624 29.700 -0.066 0.000 0.970 58 E HN 0.245 nan 8.360 nan 0.000 0.486 59 N N 0.429 119.101 118.700 -0.046 0.000 2.714 59 N HA -0.192 4.548 4.740 0.001 0.000 0.252 59 N C -1.651 173.927 175.510 0.114 0.000 1.014 59 N CA 0.885 53.978 53.050 0.072 0.000 0.735 59 N CB -1.087 37.460 38.487 0.100 0.000 0.924 59 N HN 0.128 nan 8.380 nan 0.000 0.540 60 V N 0.413 120.367 119.914 0.066 0.000 3.178 60 V HA 0.666 4.786 4.120 0.001 0.000 0.302 60 V C -0.965 175.165 176.094 0.059 0.000 1.262 60 V CA -0.928 61.424 62.300 0.087 0.000 1.030 60 V CB 1.969 33.818 31.823 0.043 0.000 1.074 60 V HN 0.164 nan 8.190 nan 0.000 0.438 61 I N 4.635 125.247 120.570 0.071 0.000 2.418 61 I HA 0.566 4.737 4.170 0.001 0.000 0.287 61 I C -0.802 175.238 176.117 -0.128 0.000 1.008 61 I CA -0.859 60.418 61.300 -0.038 0.000 1.104 61 I CB 1.979 39.984 38.000 0.007 0.000 1.264 61 I HN 0.314 nan 8.210 nan 0.000 0.438 62 V N 6.490 126.233 119.914 -0.285 0.000 2.513 62 V HA 0.477 4.597 4.120 0.001 0.000 0.299 62 V C -0.611 175.215 176.094 -0.447 0.000 1.035 62 V CA -0.575 61.598 62.300 -0.212 0.000 0.889 62 V CB 1.652 33.404 31.823 -0.119 0.000 0.988 62 V HN 0.362 nan 8.190 nan 0.000 0.440 63 F N 3.411 123.383 119.950 0.038 0.000 2.495 63 F HA 0.706 5.234 4.527 0.001 0.000 0.327 63 F C 0.379 176.239 175.800 0.100 0.000 1.103 63 F CA -0.329 57.646 58.000 -0.040 0.000 0.949 63 F CB 1.830 40.771 39.000 -0.098 0.000 1.142 63 F HN 0.496 nan 8.300 nan 0.000 0.457 64 N N -0.148 118.698 118.700 0.242 0.000 3.308 64 N HA 0.568 5.308 4.740 0.001 0.000 0.276 64 N C -1.768 174.052 175.510 0.518 0.000 1.533 64 N CA -0.502 52.816 53.050 0.446 0.000 0.878 64 N CB 2.168 40.838 38.487 0.304 0.000 1.566 64 N HN 0.497 nan 8.380 nan 0.000 0.546 65 S N -0.619 115.449 115.700 0.614 0.000 2.596 65 S HA 0.841 5.311 4.470 0.001 0.000 0.270 65 S C -1.444 173.360 174.600 0.340 0.000 1.155 65 S CA -0.815 57.676 58.200 0.487 0.000 0.827 65 S CB 2.637 66.102 63.200 0.442 0.000 1.130 65 S HN 0.771 nan 8.310 nan 0.000 0.467 66 R N 0.336 120.890 120.500 0.091 0.000 2.728 66 R HA 0.445 4.786 4.340 0.001 0.000 0.259 66 R C -2.036 174.186 176.300 -0.130 0.000 1.057 66 R CA -0.850 55.168 56.100 -0.137 0.000 0.908 66 R CB 0.048 29.978 30.300 -0.617 0.000 1.259 66 R HN 0.503 nan 8.270 nan 0.000 0.472 67 L N 3.255 124.416 121.223 -0.104 0.000 2.464 67 L HA 0.187 4.528 4.340 0.001 0.000 0.264 67 L C 1.955 178.754 176.870 -0.120 0.000 1.199 67 L CA -0.225 54.573 54.840 -0.070 0.000 0.818 67 L CB 0.587 42.620 42.059 -0.043 0.000 1.102 67 L HN 0.885 nan 8.230 nan 0.000 0.473 68 K N 1.493 121.848 120.400 -0.076 0.000 2.071 68 K HA -0.224 4.097 4.320 0.001 0.000 0.217 68 K C 0.593 177.127 176.600 -0.110 0.000 1.054 68 K CA 2.081 58.319 56.287 -0.082 0.000 0.937 68 K CB 0.051 32.526 32.500 -0.042 0.000 0.719 68 K HN 0.612 nan 8.250 nan 0.000 0.454 69 N N 0.161 118.806 118.700 -0.092 0.000 2.535 69 N HA 0.162 4.903 4.740 0.001 0.000 0.294 69 N C -0.374 175.074 175.510 -0.103 0.000 1.408 69 N CA 0.104 53.098 53.050 -0.094 0.000 0.927 69 N CB 1.466 39.918 38.487 -0.059 0.000 1.276 69 N HN 0.268 nan 8.380 nan 0.000 0.505 70 G N -0.656 108.057 108.800 -0.145 0.000 2.887 70 G HA2 0.747 4.707 3.960 0.001 0.000 0.277 70 G HA3 0.747 4.707 3.960 0.001 0.000 0.277 70 G C -0.950 173.825 174.900 -0.210 0.000 1.346 70 G CA -0.480 44.539 45.100 -0.135 0.000 1.058 70 G HN 0.182 nan 8.290 nan 0.000 0.535 71 A N -1.228 121.501 122.820 -0.152 0.000 2.306 71 A HA 0.652 4.973 4.320 0.001 0.000 0.330 71 A C -0.726 176.780 177.584 -0.129 0.000 1.146 71 A CA -0.706 51.240 52.037 -0.152 0.000 0.827 71 A CB 0.453 19.438 19.000 -0.024 0.000 1.178 71 A HN 0.592 nan 8.150 nan 0.000 0.490 72 W N 0.759 122.066 121.300 0.012 0.000 2.187 72 W HA 0.382 5.043 4.660 0.001 0.000 0.348 72 W C 1.104 177.656 176.519 0.054 0.000 1.282 72 W CA 0.977 58.336 57.345 0.024 0.000 1.271 72 W CB 0.652 30.118 29.460 0.010 0.000 1.170 72 W HN 0.924 nan 8.180 nan 0.000 0.583 73 G N 1.945 110.975 108.800 0.384 0.000 2.606 73 G HA2 0.536 4.497 3.960 0.001 0.000 0.262 73 G HA3 0.536 4.497 3.960 0.001 0.000 0.262 73 G C -2.456 172.588 174.900 0.241 0.000 1.394 73 G CA -1.155 44.097 45.100 0.254 0.000 1.044 73 G HN 0.267 nan 8.290 nan 0.000 0.553 74 P HA 0.205 nan 4.420 nan 0.000 0.275 74 P C -0.593 176.824 177.300 0.193 0.000 1.227 74 P CA 0.031 63.226 63.100 0.158 0.000 0.781 74 P CB 1.397 33.168 31.700 0.119 0.000 0.906 75 E N 1.446 121.743 120.200 0.163 0.000 2.319 75 E HA 0.235 4.586 4.350 0.001 0.000 0.268 75 E C -0.249 176.481 176.600 0.215 0.000 1.050 75 E CA -0.391 56.120 56.400 0.185 0.000 0.878 75 E CB 0.847 30.613 29.700 0.110 0.000 1.066 75 E HN 0.434 nan 8.360 nan 0.000 0.406 76 E N 1.873 122.256 120.200 0.305 0.000 2.218 76 E HA 0.332 4.683 4.350 0.001 0.000 0.263 76 E C -0.800 176.027 176.600 0.378 0.000 0.879 76 E CA -0.453 56.139 56.400 0.320 0.000 0.762 76 E CB 1.732 31.670 29.700 0.396 0.000 1.166 76 E HN 0.232 nan 8.360 nan 0.000 0.415 77 R N 2.264 122.929 120.500 0.275 0.000 2.892 77 R HA 0.735 5.076 4.340 0.001 0.000 0.265 77 R C -0.338 176.115 176.300 0.254 0.000 1.025 77 R CA -0.867 55.392 56.100 0.265 0.000 0.982 77 R CB 1.732 32.127 30.300 0.158 0.000 1.185 77 R HN 0.528 nan 8.270 nan 0.000 0.484 78 I N -2.553 118.172 120.570 0.258 0.000 2.841 78 I HA 0.501 4.672 4.170 0.001 0.000 0.298 78 I C -2.924 173.294 176.117 0.167 0.000 1.304 78 I CA -3.027 58.403 61.300 0.215 0.000 1.019 78 I CB 2.605 40.775 38.000 0.283 0.000 1.282 78 I HN 0.285 nan 8.210 nan 0.000 0.432 79 P HA 0.040 nan 4.420 nan 0.000 0.269 79 P C -0.505 176.866 177.300 0.118 0.000 1.209 79 P CA 0.151 63.318 63.100 0.112 0.000 0.776 79 P CB 0.335 32.081 31.700 0.077 0.000 0.876 80 Y N 3.902 124.211 120.300 0.015 0.000 2.269 80 Y HA 0.181 4.732 4.550 0.001 0.000 0.294 80 Y C 1.024 176.936 175.900 0.019 0.000 1.120 80 Y CA 0.694 58.800 58.100 0.010 0.000 1.159 80 Y CB -0.625 37.864 38.460 0.049 0.000 1.024 80 Y HN 0.389 nan 8.280 nan 0.000 0.532 81 A N 2.245 125.065 122.820 0.000 0.000 2.603 81 A HA -0.027 4.294 4.320 0.001 0.000 0.235 81 A C 0.617 178.098 177.584 -0.171 0.000 1.035 81 A CA 0.514 52.499 52.037 -0.087 0.000 0.755 81 A CB -0.814 18.201 19.000 0.024 0.000 0.954 81 A HN 0.708 nan 8.150 nan 0.000 0.511 82 E N 0.820 120.913 120.200 -0.178 0.000 2.210 82 E HA -0.268 4.083 4.350 0.001 0.000 0.201 82 E C -0.086 176.458 176.600 -0.092 0.000 1.339 82 E CA 1.268 57.582 56.400 -0.143 0.000 0.699 82 E CB -1.207 28.389 29.700 -0.174 0.000 1.126 82 E HN 0.642 nan 8.360 nan 0.000 0.355 83 K N -0.177 120.077 120.400 -0.245 0.000 2.403 83 K HA 0.246 4.567 4.320 0.001 0.000 0.199 83 K C 0.354 176.626 176.600 -0.547 0.000 1.199 83 K CA 0.616 56.641 56.287 -0.436 0.000 0.924 83 K CB 0.407 32.337 32.500 -0.949 0.000 1.137 83 K HN 0.189 nan 8.250 nan 0.000 0.510 84 F N 1.563 121.412 119.950 -0.168 0.000 2.422 84 F HA 0.414 4.942 4.527 0.001 0.000 0.333 84 F C 0.696 176.335 175.800 -0.270 0.000 1.095 84 F CA -0.922 56.941 58.000 -0.229 0.000 1.038 84 F CB 1.283 40.150 39.000 -0.221 0.000 1.156 84 F HN -0.280 nan 8.300 nan 0.000 0.483 85 R N 5.057 125.452 120.500 -0.175 0.000 2.288 85 R HA 0.417 4.758 4.340 0.001 0.000 0.326 85 R C -2.916 173.277 176.300 -0.178 0.000 0.959 85 R CA -1.904 54.095 56.100 -0.168 0.000 0.834 85 R CB 1.214 31.300 30.300 -0.357 0.000 1.157 85 R HN 0.304 nan 8.270 nan 0.000 0.470 86 P HA 0.170 nan 4.420 nan 0.000 0.274 86 P C -2.224 175.085 177.300 0.015 0.000 1.246 86 P CA -1.093 61.956 63.100 -0.086 0.000 0.795 86 P CB 1.029 32.731 31.700 0.004 0.000 1.006 87 P HA 0.135 nan 4.420 nan 0.000 0.261 87 P C -0.306 177.068 177.300 0.123 0.000 1.268 87 P CA 0.392 63.569 63.100 0.128 0.000 0.833 87 P CB 0.203 31.969 31.700 0.109 0.000 1.231 88 N N 1.970 120.706 118.700 0.059 0.000 2.844 88 N HA 0.216 4.957 4.740 0.001 0.000 0.268 88 N C -2.622 172.886 175.510 -0.003 0.000 1.574 88 N CA -1.463 51.610 53.050 0.038 0.000 0.838 88 N CB 1.181 39.675 38.487 0.012 0.000 1.177 88 N HN 0.206 nan 8.380 nan 0.000 0.495 89 P HA 0.071 nan 4.420 nan 0.000 0.272 89 P C -0.462 176.784 177.300 -0.091 0.000 1.230 89 P CA 0.033 63.139 63.100 0.010 0.000 0.788 89 P CB 1.319 33.102 31.700 0.139 0.000 0.949 90 S N 0.718 116.404 115.700 -0.023 0.000 2.618 90 S HA 0.779 5.250 4.470 0.001 0.000 0.277 90 S C -0.797 173.809 174.600 0.010 0.000 1.138 90 S CA -0.850 57.292 58.200 -0.098 0.000 0.844 90 S CB 1.221 64.362 63.200 -0.098 0.000 1.127 90 S HN 0.335 nan 8.310 nan 0.000 0.474 91 I N 1.308 121.811 120.570 -0.112 0.000 2.512 91 I HA 0.394 4.564 4.170 0.001 0.000 0.287 91 I C -0.969 175.039 176.117 -0.182 0.000 1.069 91 I CA -0.405 60.832 61.300 -0.105 0.000 1.056 91 I CB 2.562 40.479 38.000 -0.139 0.000 1.229 91 I HN 0.661 nan 8.210 nan 0.000 0.429 92 T N 5.399 119.830 114.554 -0.206 0.000 2.792 92 T HA 0.580 4.931 4.350 0.001 0.000 0.280 92 T C -0.407 174.207 174.700 -0.144 0.000 0.990 92 T CA -0.518 61.501 62.100 -0.135 0.000 0.960 92 T CB 2.077 70.879 68.868 -0.111 0.000 0.939 92 T HN 0.168 nan 8.240 nan 0.000 0.439 93 V N 4.807 124.693 119.914 -0.046 0.000 2.540 93 V HA 0.585 4.705 4.120 0.001 0.000 0.302 93 V C -0.454 175.732 176.094 0.154 0.000 1.035 93 V CA -0.808 61.469 62.300 -0.039 0.000 0.873 93 V CB 1.612 33.295 31.823 -0.233 0.000 0.992 93 V HN 0.799 nan 8.190 nan 0.000 0.428 94 I N 3.196 123.831 120.570 0.109 0.000 2.498 94 I HA 0.397 4.568 4.170 0.001 0.000 0.290 94 I C -0.781 175.315 176.117 -0.036 0.000 1.032 94 I CA -0.506 60.796 61.300 0.003 0.000 1.073 94 I CB 2.177 40.077 38.000 -0.167 0.000 1.251 94 I HN 0.514 nan 8.210 nan 0.000 0.426 95 D N 5.413 125.711 120.400 -0.170 0.000 2.339 95 D HA 0.129 4.769 4.640 0.001 0.000 0.241 95 D C 0.261 176.321 176.300 -0.400 0.000 1.183 95 D CA 0.072 53.927 54.000 -0.240 0.000 0.859 95 D CB 0.633 41.246 40.800 -0.311 0.000 1.067 95 D HN 0.478 nan 8.370 nan 0.000 0.484 96 H N 2.963 121.945 119.070 -0.147 0.000 2.507 96 H HA 0.211 4.768 4.556 0.001 0.000 0.294 96 H C 1.548 176.797 175.328 -0.132 0.000 1.064 96 H CA 0.469 56.456 56.048 -0.102 0.000 1.138 96 H CB 0.782 30.526 29.762 -0.031 0.000 1.515 96 H HN 0.757 nan 8.280 nan 0.000 0.547 97 G N 2.275 111.001 108.800 -0.123 0.000 4.655 97 G HA2 -0.402 3.559 3.960 0.001 0.000 0.220 97 G HA3 -0.402 3.559 3.960 0.001 0.000 0.220 97 G C 1.142 175.967 174.900 -0.125 0.000 1.403 97 G CA 0.622 45.655 45.100 -0.112 0.000 0.931 97 G HN 0.520 nan 8.290 nan 0.000 0.654 98 D N 1.552 121.902 120.400 -0.084 0.000 2.350 98 D HA 0.216 4.857 4.640 0.001 0.000 0.213 98 D C 1.136 177.380 176.300 -0.093 0.000 1.031 98 D CA 1.122 55.074 54.000 -0.081 0.000 0.861 98 D CB 0.027 40.794 40.800 -0.055 0.000 0.926 98 D HN 1.083 nan 8.370 nan 0.000 0.520 99 R N -1.884 118.547 120.500 -0.115 0.000 2.741 99 R HA 0.489 4.829 4.340 0.001 0.000 0.276 99 R C -1.696 174.549 176.300 -0.091 0.000 1.028 99 R CA -0.903 55.158 56.100 -0.066 0.000 0.865 99 R CB 0.127 30.465 30.300 0.064 0.000 1.268 99 R HN -0.148 nan 8.270 nan 0.000 0.475 100 F N 0.568 120.638 119.950 0.200 0.000 2.425 100 F HA 0.415 4.942 4.527 0.001 0.000 0.331 100 F C 0.355 176.225 175.800 0.117 0.000 1.085 100 F CA -0.591 57.492 58.000 0.139 0.000 1.028 100 F CB 2.109 41.139 39.000 0.049 0.000 1.177 100 F HN 0.430 nan 8.300 nan 0.000 0.487 101 Q N 2.915 122.876 119.800 0.269 0.000 2.333 101 Q HA 0.627 4.967 4.340 0.001 0.000 0.267 101 Q C -1.761 174.139 176.000 -0.166 0.000 1.012 101 Q CA -0.766 54.992 55.803 -0.075 0.000 0.824 101 Q CB 1.499 30.284 28.738 0.078 0.000 1.290 101 Q HN 0.640 nan 8.270 nan 0.000 0.449 102 I N 3.345 123.701 120.570 -0.357 0.000 2.418 102 I HA 0.479 4.650 4.170 0.001 0.000 0.287 102 I C -0.405 175.373 176.117 -0.565 0.000 1.008 102 I CA -0.281 60.779 61.300 -0.401 0.000 1.104 102 I CB 1.901 39.693 38.000 -0.346 0.000 1.264 102 I HN 0.495 nan 8.210 nan 0.000 0.438 103 R N 4.937 125.100 120.500 -0.563 0.000 2.599 103 R HA 0.682 5.023 4.340 0.001 0.000 0.295 103 R C -1.003 174.916 176.300 -0.635 0.000 0.963 103 R CA -0.575 55.211 56.100 -0.523 0.000 0.883 103 R CB 1.789 31.923 30.300 -0.277 0.000 1.171 103 R HN 0.404 nan 8.270 nan 0.000 0.450 104 F N 0.156 120.003 119.950 -0.171 0.000 2.561 104 F HA 0.233 4.760 4.527 0.001 0.000 0.312 104 F C 1.701 177.337 175.800 -0.274 0.000 1.105 104 F CA -0.603 57.240 58.000 -0.262 0.000 1.092 104 F CB 0.462 39.156 39.000 -0.510 0.000 1.893 104 F HN 0.444 nan 8.300 nan 0.000 0.555 105 D N -1.268 119.041 120.400 -0.152 0.000 2.162 105 D HA -0.030 4.611 4.640 0.001 0.000 0.203 105 D C -0.300 175.722 176.300 -0.462 0.000 0.967 105 D CA 1.550 55.316 54.000 -0.389 0.000 0.840 105 D CB 0.074 40.509 40.800 -0.609 0.000 0.972 105 D HN 0.231 nan 8.370 nan 0.000 0.482 106 Y N -0.544 119.708 120.300 -0.081 0.000 2.630 106 Y HA 0.480 5.031 4.550 0.001 0.000 0.337 106 Y C 1.174 177.045 175.900 -0.050 0.000 1.051 106 Y CA -0.736 57.322 58.100 -0.071 0.000 1.121 106 Y CB 1.824 40.228 38.460 -0.093 0.000 1.299 106 Y HN 0.062 nan 8.280 nan 0.000 0.498 107 G N 0.460 109.350 108.800 0.149 0.000 2.828 107 G HA2 -0.095 3.866 3.960 0.001 0.000 0.463 107 G HA3 -0.095 3.866 3.960 0.001 0.000 0.463 107 G C -0.287 174.640 174.900 0.046 0.000 1.394 107 G CA -0.584 44.562 45.100 0.076 0.000 0.862 107 G HN 1.005 nan 8.290 nan 0.000 0.540 108 T N -1.557 113.020 114.554 0.038 0.000 2.788 108 T HA 0.652 5.003 4.350 0.001 0.000 0.287 108 T C 0.962 175.646 174.700 -0.025 0.000 1.007 108 T CA 0.485 62.597 62.100 0.020 0.000 1.005 108 T CB 1.200 70.094 68.868 0.044 0.000 1.012 108 T HN 1.363 nan 8.240 nan 0.000 0.530 109 S N 0.284 115.934 115.700 -0.084 0.000 2.603 109 S HA 0.473 4.944 4.470 0.001 0.000 0.268 109 S C -0.138 174.267 174.600 -0.325 0.000 1.317 109 S CA -0.620 57.411 58.200 -0.281 0.000 1.012 109 S CB 0.006 62.927 63.200 -0.466 0.000 0.926 109 S HN 0.553 nan 8.310 nan 0.000 0.539 110 I N 1.743 122.041 120.570 -0.453 0.000 2.404 110 I HA 0.361 4.532 4.170 0.001 0.000 0.293 110 I C -0.996 174.788 176.117 -0.555 0.000 0.992 110 I CA -0.296 60.777 61.300 -0.378 0.000 1.149 110 I CB 0.800 38.543 38.000 -0.428 0.000 1.315 110 I HN 0.487 nan 8.210 nan 0.000 0.446 111 Y N 5.506 125.741 120.300 -0.108 0.000 2.352 111 Y HA 0.488 5.039 4.550 0.001 0.000 0.339 111 Y C -0.867 175.043 175.900 0.017 0.000 0.992 111 Y CA -0.620 57.459 58.100 -0.037 0.000 1.100 111 Y CB 1.492 39.925 38.460 -0.046 0.000 1.192 111 Y HN 0.443 nan 8.280 nan 0.000 0.458 112 Y N 3.575 123.917 120.300 0.070 0.000 2.332 112 Y HA 0.395 4.945 4.550 0.001 0.000 0.326 112 Y C -0.551 175.449 175.900 0.167 0.000 0.978 112 Y CA -1.181 56.970 58.100 0.086 0.000 1.205 112 Y CB 0.695 39.194 38.460 0.064 0.000 1.131 112 Y HN 0.665 nan 8.280 nan 0.000 0.462 113 N N 5.672 124.259 118.700 -0.188 0.000 2.458 113 N HA 0.050 4.791 4.740 0.001 0.000 0.258 113 N C -0.789 174.643 175.510 -0.130 0.000 1.219 113 N CA -0.023 52.945 53.050 -0.135 0.000 0.902 113 N CB 0.663 39.061 38.487 -0.149 0.000 1.076 113 N HN 0.503 nan 8.380 nan 0.000 0.455 114 K N 2.153 122.555 120.400 0.004 0.000 2.436 114 K HA 0.028 4.348 4.320 0.001 0.000 0.275 114 K C 0.706 177.353 176.600 0.079 0.000 0.999 114 K CA 0.411 56.764 56.287 0.111 0.000 0.980 114 K CB 0.955 33.458 32.500 0.004 0.000 0.919 114 K HN 0.541 nan 8.250 nan 0.000 0.484 115 R N 1.553 122.156 120.500 0.172 0.000 2.287 115 R HA 0.257 4.598 4.340 0.001 0.000 0.197 115 R C 0.281 176.660 176.300 0.131 0.000 0.900 115 R CA 0.177 56.353 56.100 0.127 0.000 1.052 115 R CB 0.508 30.906 30.300 0.164 0.000 1.117 115 R HN 0.462 nan 8.270 nan 0.000 0.568 116 I N 2.936 123.609 120.570 0.172 0.000 2.418 116 I HA 0.158 4.329 4.170 0.001 0.000 0.287 116 I C -0.321 175.876 176.117 0.133 0.000 1.008 116 I CA -0.835 60.549 61.300 0.141 0.000 1.104 116 I CB 1.904 39.999 38.000 0.158 0.000 1.264 116 I HN -0.033 nan 8.210 nan 0.000 0.438 117 K N 6.114 126.568 120.400 0.091 0.000 2.142 117 K HA 0.494 4.815 4.320 0.001 0.000 0.250 117 K C -0.693 175.954 176.600 0.079 0.000 1.148 117 K CA -0.298 56.034 56.287 0.074 0.000 1.040 117 K CB 0.389 32.916 32.500 0.044 0.000 1.569 117 K HN 0.580 nan 8.250 nan 0.000 0.361 118 E N 1.571 121.836 120.200 0.110 0.000 2.412 118 E HA 0.265 4.615 4.350 0.001 0.000 0.279 118 E C -1.067 175.626 176.600 0.155 0.000 0.984 118 E CA -1.168 55.300 56.400 0.113 0.000 0.788 118 E CB 1.516 31.284 29.700 0.114 0.000 1.277 118 E HN 0.394 nan 8.360 nan 0.000 0.455 119 N N 0.257 119.046 118.700 0.149 0.000 2.476 119 N HA 0.455 5.196 4.740 0.001 0.000 0.275 119 N C -0.812 174.844 175.510 0.244 0.000 1.190 119 N CA -0.332 52.838 53.050 0.200 0.000 0.977 119 N CB 1.293 39.870 38.487 0.151 0.000 1.200 119 N HN 0.501 nan 8.380 nan 0.000 0.515 120 A N -0.117 122.910 122.820 0.345 0.000 2.331 120 A HA 0.591 4.912 4.320 0.001 0.000 0.283 120 A C 0.593 178.308 177.584 0.219 0.000 1.142 120 A CA -0.252 51.970 52.037 0.309 0.000 0.812 120 A CB 0.396 19.652 19.000 0.427 0.000 1.074 120 A HN 0.731 nan 8.150 nan 0.000 0.497 121 A N 1.398 124.294 122.820 0.127 0.000 2.259 121 A HA 0.669 4.990 4.320 0.001 0.000 0.213 121 A C 0.847 178.436 177.584 0.010 0.000 1.209 121 A CA 1.037 53.120 52.037 0.078 0.000 0.910 121 A CB -0.036 19.004 19.000 0.067 0.000 0.946 121 A HN 2.130 nan 8.150 nan 0.000 0.497 122 A N -0.668 122.133 122.820 -0.032 0.000 2.609 122 A HA 0.723 5.044 4.320 0.001 0.000 0.291 122 A C -1.464 175.980 177.584 -0.233 0.000 1.096 122 A CA -0.408 51.557 52.037 -0.121 0.000 0.684 122 A CB 0.729 19.690 19.000 -0.065 0.000 1.282 122 A HN 0.231 nan 8.150 nan 0.000 0.412 123 I N 0.782 121.159 120.570 -0.323 0.000 2.466 123 I HA 0.625 4.796 4.170 0.001 0.000 0.289 123 I C 0.310 176.301 176.117 -0.209 0.000 1.026 123 I CA -0.553 60.464 61.300 -0.471 0.000 1.078 123 I CB 2.008 39.584 38.000 -0.708 0.000 1.249 123 I HN 0.825 nan 8.210 nan 0.000 0.429 124 A N 5.468 128.217 122.820 -0.119 0.000 2.337 124 A HA 0.776 5.097 4.320 0.001 0.000 0.331 124 A C -1.739 175.883 177.584 0.065 0.000 1.137 124 A CA -0.405 51.633 52.037 0.001 0.000 0.807 124 A CB 1.490 20.497 19.000 0.011 0.000 1.250 124 A HN 0.612 nan 8.150 nan 0.000 0.468 125 Y N 2.525 122.738 120.300 -0.145 0.000 2.331 125 Y HA 0.489 5.040 4.550 0.001 0.000 0.326 125 Y C -1.389 174.349 175.900 -0.270 0.000 1.020 125 Y CA -2.012 55.863 58.100 -0.375 0.000 1.136 125 Y CB 1.285 39.573 38.460 -0.285 0.000 1.157 125 Y HN 0.672 nan 8.280 nan 0.000 0.444 126 N N 4.259 122.822 118.700 -0.230 0.000 2.238 126 N HA 0.879 5.619 4.740 0.001 0.000 0.302 126 N C -1.576 173.759 175.510 -0.292 0.000 1.072 126 N CA -0.447 52.447 53.050 -0.261 0.000 0.792 126 N CB 2.203 40.626 38.487 -0.106 0.000 1.425 126 N HN 0.773 nan 8.380 nan 0.000 0.478 127 A N 0.616 123.257 122.820 -0.299 0.000 2.586 127 A HA 0.278 4.598 4.320 0.001 0.000 0.298 127 A C -0.147 177.311 177.584 -0.209 0.000 1.013 127 A CA -0.505 51.385 52.037 -0.245 0.000 0.707 127 A CB 0.701 19.535 19.000 -0.276 0.000 1.276 127 A HN 0.625 nan 8.150 nan 0.000 0.414 128 E N 0.144 120.248 120.200 -0.160 0.000 2.216 128 E HA 0.000 4.351 4.350 0.001 0.000 0.192 128 E C 0.098 176.619 176.600 -0.132 0.000 0.973 128 E CA 0.737 57.058 56.400 -0.131 0.000 0.851 128 E CB 0.268 29.906 29.700 -0.104 0.000 0.804 128 E HN 0.504 nan 8.360 nan 0.000 0.477 129 N N 0.594 119.204 118.700 -0.149 0.000 2.726 129 N HA 0.023 4.764 4.740 0.001 0.000 0.253 129 N C -1.399 173.998 175.510 -0.189 0.000 1.530 129 N CA -0.063 52.897 53.050 -0.149 0.000 0.772 129 N CB 0.988 39.394 38.487 -0.137 0.000 1.220 129 N HN -0.153 nan 8.380 nan 0.000 0.508 130 S N 1.037 116.624 115.700 -0.189 0.000 2.563 130 S HA 0.035 4.506 4.470 0.001 0.000 0.284 130 S C 1.258 175.682 174.600 -0.294 0.000 1.331 130 S CA -0.264 57.809 58.200 -0.210 0.000 1.047 130 S CB 0.336 63.477 63.200 -0.098 0.000 0.859 130 S HN 0.456 nan 8.310 nan 0.000 0.514 131 L N 4.433 125.333 121.223 -0.538 0.000 2.395 131 L HA 0.350 4.690 4.340 0.001 0.000 0.218 131 L C 0.060 176.541 176.870 -0.649 0.000 1.130 131 L CA 1.170 55.538 54.840 -0.787 0.000 0.826 131 L CB -0.795 40.578 42.059 -1.142 0.000 0.941 131 L HN 0.626 nan 8.230 nan 0.000 0.451 132 F N -2.241 117.736 119.950 0.045 0.000 2.613 132 F HA 0.452 4.979 4.527 0.001 0.000 0.342 132 F C 1.084 176.966 175.800 0.137 0.000 1.066 132 F CA -1.209 56.858 58.000 0.112 0.000 1.002 132 F CB 0.704 39.793 39.000 0.149 0.000 1.319 132 F HN -0.279 nan 8.300 nan 0.000 0.495 133 S N -0.294 115.613 115.700 0.345 0.000 2.624 133 S HA 0.423 4.894 4.470 0.001 0.000 0.263 133 S C -0.370 174.385 174.600 0.258 0.000 1.287 133 S CA -0.590 57.737 58.200 0.212 0.000 0.990 133 S CB 1.432 64.712 63.200 0.133 0.000 0.950 133 S HN 0.606 nan 8.310 nan 0.000 0.561 134 S N 2.013 117.807 115.700 0.155 0.000 2.707 134 S HA 0.596 5.066 4.470 0.001 0.000 0.303 134 S C -2.456 172.119 174.600 -0.042 0.000 1.132 134 S CA -1.274 57.009 58.200 0.138 0.000 1.046 134 S CB 0.721 64.009 63.200 0.146 0.000 1.004 134 S HN 0.779 nan 8.310 nan 0.000 0.483 135 P HA 0.522 nan 4.420 nan 0.000 0.293 135 P C -0.649 176.604 177.300 -0.078 0.000 1.304 135 P CA -0.580 62.306 63.100 -0.357 0.000 0.767 135 P CB 0.588 31.672 31.700 -1.027 0.000 1.247 136 V N -4.297 115.598 119.914 -0.031 0.000 2.667 136 V HA 0.542 4.663 4.120 0.001 0.000 0.308 136 V C 0.029 176.110 176.094 -0.022 0.000 1.048 136 V CA -0.577 61.697 62.300 -0.043 0.000 0.928 136 V CB 1.005 32.746 31.823 -0.137 0.000 1.004 136 V HN 0.475 nan 8.190 nan 0.000 0.444 137 T N 3.211 117.759 114.554 -0.011 0.000 2.832 137 T HA 0.565 4.915 4.350 0.001 0.000 0.296 137 T C -0.266 174.401 174.700 -0.054 0.000 0.968 137 T CA -0.076 62.026 62.100 0.004 0.000 1.107 137 T CB 1.067 69.946 68.868 0.018 0.000 0.916 137 T HN 0.726 nan 8.240 nan 0.000 0.517 138 V N 4.553 124.439 119.914 -0.045 0.000 2.409 138 V HA 0.332 4.453 4.120 0.001 0.000 0.290 138 V C -0.393 175.723 176.094 0.036 0.000 1.017 138 V CA -0.958 61.329 62.300 -0.022 0.000 0.841 138 V CB 1.778 33.583 31.823 -0.030 0.000 1.003 138 V HN 0.854 nan 8.190 nan 0.000 0.426 139 D N 3.635 124.045 120.400 0.016 0.000 2.280 139 D HA 0.468 5.109 4.640 0.001 0.000 0.236 139 D C -0.786 175.518 176.300 0.007 0.000 1.082 139 D CA -0.114 53.868 54.000 -0.029 0.000 0.834 139 D CB 2.792 43.558 40.800 -0.057 0.000 1.100 139 D HN 0.277 nan 8.370 nan 0.000 0.486 140 V N 4.312 124.235 119.914 0.016 0.000 2.384 140 V HA 0.223 4.344 4.120 0.001 0.000 0.287 140 V C 0.061 176.134 176.094 -0.034 0.000 1.020 140 V CA -0.696 61.690 62.300 0.143 0.000 0.850 140 V CB 1.584 33.595 31.823 0.313 0.000 0.987 140 V HN 0.494 nan 8.190 nan 0.000 0.436 141 H N 3.066 122.219 119.070 0.139 0.000 2.529 141 H HA 0.342 4.899 4.556 0.001 0.000 0.348 141 H C 1.000 176.342 175.328 0.024 0.000 1.152 141 H CA -0.180 55.907 56.048 0.065 0.000 1.202 141 H CB 2.358 32.139 29.762 0.031 0.000 1.562 141 H HN 0.722 nan 8.280 nan 0.000 0.515 142 G N 1.756 110.631 108.800 0.124 0.000 2.572 142 G HA2 0.132 4.093 3.960 0.001 0.000 0.216 142 G HA3 0.132 4.093 3.960 0.001 0.000 0.216 142 G C 0.443 175.341 174.900 -0.003 0.000 1.133 142 G CA 0.388 45.510 45.100 0.036 0.000 0.791 142 G HN 0.544 nan 8.290 nan 0.000 0.538 143 L N -3.847 117.393 121.223 0.029 0.000 2.794 143 L HA 0.507 4.848 4.340 0.001 0.000 0.261 143 L C -0.839 176.008 176.870 -0.040 0.000 0.989 143 L CA -1.310 53.516 54.840 -0.023 0.000 0.900 143 L CB 1.237 43.282 42.059 -0.023 0.000 1.473 143 L HN -0.232 nan 8.230 nan 0.000 0.414 144 L N 3.273 124.448 121.223 -0.080 0.000 2.601 144 L HA 0.206 4.547 4.340 0.001 0.000 0.277 144 L C -1.729 175.072 176.870 -0.115 0.000 1.219 144 L CA -0.735 54.030 54.840 -0.124 0.000 0.915 144 L CB 0.630 42.638 42.059 -0.084 0.000 1.160 144 L HN 0.603 nan 8.230 nan 0.000 0.494 145 P HA 0.374 nan 4.420 nan 0.000 0.281 145 P C -2.619 174.637 177.300 -0.073 0.000 1.264 145 P CA -1.715 61.322 63.100 -0.105 0.000 0.824 145 P CB 0.027 31.642 31.700 -0.142 0.000 1.092 146 P HA 0.115 nan 4.420 nan 0.000 0.265 146 P C -0.531 176.748 177.300 -0.034 0.000 1.187 146 P CA 0.526 63.609 63.100 -0.028 0.000 0.766 146 P CB 0.219 31.911 31.700 -0.014 0.000 0.820 147 L N 4.858 126.063 121.223 -0.031 0.000 2.309 147 L HA 0.469 4.809 4.340 0.001 0.000 0.282 147 L C -1.506 175.352 176.870 -0.020 0.000 1.036 147 L CA -2.027 52.794 54.840 -0.031 0.000 0.806 147 L CB 0.722 42.762 42.059 -0.031 0.000 1.220 147 L HN 0.330 nan 8.230 nan 0.000 0.429 148 P HA 0.247 nan 4.420 nan 0.000 0.274 148 P C -2.235 175.058 177.300 -0.012 0.000 1.237 148 P CA -1.239 61.854 63.100 -0.012 0.000 0.793 148 P CB 0.243 31.937 31.700 -0.011 0.000 0.977 149 P HA -0.092 nan 4.420 nan 0.000 0.217 149 P C -0.575 176.720 177.300 -0.008 0.000 1.148 149 P CA 1.766 64.861 63.100 -0.008 0.000 0.828 149 P CB -0.035 31.662 31.700 -0.005 0.000 0.783 150 A N 0.000 122.815 122.820 -0.008 0.000 2.254 150 A HA 0.000 4.321 4.320 0.001 0.000 0.244 150 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 150 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486