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 2r5u_1_A DATA FIRST_RESID 23 DATA SEQUENCE QPPQDLAAEQ SVLGGMLLSK DAIADVLERL RPGDFYRPAH QNVYDAILDL DATA SEQUENCE YGRGEPADAV TVAAELDRRG LLRRIGGAPY LHTLISTVPT AANAGYYASI DATA SEQUENCE VAEKALLRRL VEAGTRVVQY GYAGAEGADV AEVVDRAQAE IYDV 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.936 176.000 -0.107 0.000 1.003 23 Q CA 0.000 55.772 55.803 -0.052 0.000 1.022 23 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 24 P HA 0.267 nan 4.420 nan 0.000 0.269 24 P C -2.567 174.571 177.300 -0.271 0.000 1.215 24 P CA -1.072 61.913 63.100 -0.191 0.000 0.780 24 P CB 0.098 31.683 31.700 -0.193 0.000 0.898 25 P HA 0.034 nan 4.420 nan 0.000 0.261 25 P C -0.711 176.457 177.300 -0.221 0.000 1.183 25 P CA 0.469 63.473 63.100 -0.160 0.000 0.761 25 P CB 0.176 31.816 31.700 -0.100 0.000 0.785 26 Q N 1.152 120.836 119.800 -0.193 0.000 2.594 26 Q HA 0.495 4.835 4.340 -0.000 0.000 0.278 26 Q C -2.013 173.935 176.000 -0.086 0.000 0.961 26 Q CA -0.895 54.800 55.803 -0.181 0.000 0.844 26 Q CB 1.490 30.010 28.738 -0.363 0.000 1.475 26 Q HN 0.130 nan 8.270 nan 0.000 0.389 27 D N 2.385 122.767 120.400 -0.031 0.000 2.346 27 D HA 0.221 4.861 4.640 -0.000 0.000 0.255 27 D C -0.062 176.276 176.300 0.064 0.000 1.276 27 D CA -0.406 53.599 54.000 0.007 0.000 0.941 27 D CB 1.439 42.237 40.800 -0.004 0.000 1.199 27 D HN 0.525 nan 8.370 nan 0.000 0.537 28 L N 2.633 123.918 121.223 0.104 0.000 2.131 28 L HA 0.031 4.371 4.340 -0.000 0.000 0.210 28 L C 2.398 179.357 176.870 0.148 0.000 1.092 28 L CA 1.585 56.544 54.840 0.198 0.000 0.759 28 L CB -0.761 41.428 42.059 0.216 0.000 0.903 28 L HN 0.510 nan 8.230 nan 0.000 0.435 29 A N -0.736 122.129 122.820 0.076 0.000 1.877 29 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 29 A C 2.497 180.046 177.584 -0.058 0.000 1.186 29 A CA 1.700 53.746 52.037 0.015 0.000 0.620 29 A CB -0.859 18.152 19.000 0.017 0.000 0.822 29 A HN 0.379 nan 8.150 nan 0.000 0.443 30 A N -0.211 122.602 122.820 -0.011 0.000 1.933 30 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 30 A C 1.911 179.483 177.584 -0.020 0.000 1.175 30 A CA 1.647 53.678 52.037 -0.010 0.000 0.628 30 A CB -0.533 18.513 19.000 0.076 0.000 0.814 30 A HN 0.652 nan 8.150 nan 0.000 0.444 31 E N -0.406 119.818 120.200 0.041 0.000 2.077 31 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 31 E C 2.296 178.867 176.600 -0.049 0.000 0.989 31 E CA 1.452 57.931 56.400 0.131 0.000 0.800 31 E CB -0.218 29.695 29.700 0.354 0.000 0.746 31 E HN 0.752 nan 8.360 nan 0.000 0.452 32 Q N 0.303 120.019 119.800 -0.141 0.000 2.050 32 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 32 Q C 2.402 178.288 176.000 -0.192 0.000 0.980 32 Q CA 1.431 57.107 55.803 -0.212 0.000 0.840 32 Q CB -0.016 28.664 28.738 -0.097 0.000 0.898 32 Q HN 0.080 nan 8.270 nan 0.000 0.424 33 S N 0.203 115.761 115.700 -0.237 0.000 2.368 33 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 33 S C 2.128 176.647 174.600 -0.136 0.000 1.030 33 S CA 1.129 59.133 58.200 -0.327 0.000 0.999 33 S CB -0.253 62.402 63.200 -0.909 0.000 0.844 33 S HN 0.146 nan 8.310 nan 0.000 0.459 34 V N 2.204 122.099 119.914 -0.031 0.000 2.255 34 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 34 V C 2.195 178.336 176.094 0.079 0.000 1.051 34 V CA 1.665 64.024 62.300 0.098 0.000 1.018 34 V CB -0.712 31.216 31.823 0.176 0.000 0.641 34 V HN 0.424 nan 8.190 nan 0.000 0.445 35 L N 0.109 121.347 121.223 0.024 0.000 2.056 35 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 35 L C 2.668 179.487 176.870 -0.085 0.000 1.078 35 L CA 1.694 56.508 54.840 -0.043 0.000 0.749 35 L CB -1.213 40.743 42.059 -0.172 0.000 0.901 35 L HN 0.477 nan 8.230 nan 0.000 0.433 36 G N -0.154 108.578 108.800 -0.114 0.000 2.418 36 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 36 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 36 G C 1.595 176.462 174.900 -0.055 0.000 1.158 36 G CA 0.765 45.801 45.100 -0.107 0.000 0.771 36 G HN 0.481 nan 8.290 nan 0.000 0.545 37 G N 0.717 109.505 108.800 -0.021 0.000 2.440 37 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 37 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 37 G C 1.905 176.809 174.900 0.007 0.000 1.154 37 G CA 1.046 46.156 45.100 0.017 0.000 0.767 37 G HN 0.430 nan 8.290 nan 0.000 0.552 38 M N -0.131 119.470 119.600 0.002 0.000 2.175 38 M HA 0.110 4.590 4.480 -0.000 0.000 0.264 38 M C 2.435 178.712 176.300 -0.038 0.000 1.063 38 M CA 0.953 56.242 55.300 -0.020 0.000 1.119 38 M CB -0.281 32.310 32.600 -0.014 0.000 1.377 38 M HN 0.119 nan 8.290 nan 0.000 0.415 39 L N -0.306 120.887 121.223 -0.050 0.000 2.376 39 L HA -0.126 4.213 4.340 -0.000 0.000 0.219 39 L C 1.983 178.831 176.870 -0.037 0.000 1.133 39 L CA 0.633 55.437 54.840 -0.060 0.000 0.816 39 L CB -0.316 41.684 42.059 -0.097 0.000 0.933 39 L HN 0.356 nan 8.230 nan 0.000 0.449 40 L N -2.076 119.133 121.223 -0.024 0.000 2.416 40 L HA 0.109 4.448 4.340 -0.000 0.000 0.216 40 L C 0.853 177.725 176.870 0.004 0.000 1.098 40 L CA 0.141 54.977 54.840 -0.007 0.000 0.840 40 L CB 0.330 42.388 42.059 -0.002 0.000 0.981 40 L HN 0.106 nan 8.230 nan 0.000 0.462 41 S N -0.726 114.977 115.700 0.005 0.000 2.603 41 S HA 0.184 4.654 4.470 -0.000 0.000 0.274 41 S C 0.382 174.991 174.600 0.014 0.000 1.168 41 S CA -0.802 57.406 58.200 0.014 0.000 0.963 41 S CB 1.800 65.011 63.200 0.019 0.000 1.078 41 S HN 0.158 nan 8.310 nan 0.000 0.477 42 K N 2.929 123.352 120.400 0.038 0.000 2.063 42 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 42 K C 0.747 177.380 176.600 0.054 0.000 1.048 42 K CA 2.132 58.462 56.287 0.073 0.000 0.928 42 K CB -0.215 32.362 32.500 0.129 0.000 0.713 42 K HN 0.655 nan 8.250 nan 0.000 0.442 43 D N 0.366 120.794 120.400 0.048 0.000 2.182 43 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 43 D C 1.686 177.993 176.300 0.011 0.000 0.986 43 D CA 1.328 55.351 54.000 0.039 0.000 0.847 43 D CB -0.157 40.664 40.800 0.036 0.000 0.942 43 D HN 0.398 nan 8.370 nan 0.000 0.467 44 A N 0.309 123.131 122.820 0.004 0.000 1.969 44 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 44 A C 2.316 179.878 177.584 -0.037 0.000 1.169 44 A CA 0.588 52.627 52.037 0.003 0.000 0.635 44 A CB -0.558 18.455 19.000 0.022 0.000 0.810 44 A HN 0.195 nan 8.150 nan 0.000 0.445 45 I N -0.103 120.399 120.570 -0.115 0.000 2.163 45 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 45 I C 2.990 178.939 176.117 -0.279 0.000 1.085 45 I CA 1.216 62.352 61.300 -0.274 0.000 1.347 45 I CB -0.380 37.276 38.000 -0.573 0.000 1.044 45 I HN 0.362 nan 8.210 nan 0.000 0.408 46 A N 0.432 123.126 122.820 -0.210 0.000 1.902 46 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 46 A C 1.983 179.554 177.584 -0.021 0.000 1.181 46 A CA 2.104 54.094 52.037 -0.078 0.000 0.623 46 A CB -0.625 18.399 19.000 0.040 0.000 0.818 46 A HN 0.366 nan 8.150 nan 0.000 0.443 47 D N -0.262 120.134 120.400 -0.007 0.000 2.123 47 D HA -0.110 4.529 4.640 -0.000 0.000 0.196 47 D C 2.093 178.408 176.300 0.026 0.000 0.992 47 D CA 1.527 55.537 54.000 0.017 0.000 0.833 47 D CB -0.399 40.417 40.800 0.026 0.000 0.954 47 D HN 0.235 nan 8.370 nan 0.000 0.455 48 V N 1.241 121.174 119.914 0.031 0.000 2.358 48 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 48 V C 2.686 178.839 176.094 0.098 0.000 1.047 48 V CA 0.952 63.300 62.300 0.079 0.000 1.035 48 V CB -0.458 31.454 31.823 0.150 0.000 0.658 48 V HN 0.210 nan 8.190 nan 0.000 0.452 49 L N -0.207 121.060 121.223 0.072 0.000 2.129 49 L HA -0.258 4.081 4.340 -0.000 0.000 0.212 49 L C 2.566 179.478 176.870 0.070 0.000 1.087 49 L CA 1.707 56.599 54.840 0.087 0.000 0.757 49 L CB -0.579 41.496 42.059 0.027 0.000 0.896 49 L HN 0.389 nan 8.230 nan 0.000 0.434 50 E N 0.226 120.453 120.200 0.046 0.000 2.130 50 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 50 E C 2.127 178.742 176.600 0.024 0.000 0.998 50 E CA 1.458 57.879 56.400 0.034 0.000 0.806 50 E CB 0.161 29.877 29.700 0.025 0.000 0.738 50 E HN 0.373 nan 8.360 nan 0.000 0.459 51 R N -1.489 119.022 120.500 0.019 0.000 2.369 51 R HA 0.321 4.661 4.340 -0.000 0.000 0.210 51 R C -0.020 176.258 176.300 -0.036 0.000 0.881 51 R CA -0.106 55.987 56.100 -0.012 0.000 1.031 51 R CB 0.846 31.129 30.300 -0.028 0.000 1.184 51 R HN 0.038 nan 8.270 nan 0.000 0.581 52 L N 1.147 122.361 121.223 -0.016 0.000 2.333 52 L HA 0.544 4.883 4.340 -0.000 0.000 0.269 52 L C -0.222 176.650 176.870 0.003 0.000 1.010 52 L CA -1.147 53.645 54.840 -0.080 0.000 0.818 52 L CB 1.630 43.568 42.059 -0.203 0.000 1.306 52 L HN -0.080 nan 8.230 nan 0.000 0.430 53 R N 1.343 121.817 120.500 -0.044 0.000 2.778 53 R HA 0.485 4.825 4.340 -0.000 0.000 0.277 53 R C -2.593 173.729 176.300 0.036 0.000 0.977 53 R CA -2.456 53.672 56.100 0.047 0.000 0.950 53 R CB 1.634 31.954 30.300 0.034 0.000 1.165 53 R HN 0.212 nan 8.270 nan 0.000 0.474 54 P HA 0.190 nan 4.420 nan 0.000 0.271 54 P C 0.467 177.840 177.300 0.122 0.000 1.233 54 P CA 0.494 63.720 63.100 0.210 0.000 0.764 54 P CB 0.626 32.496 31.700 0.283 0.000 0.825 55 G N 3.214 112.083 108.800 0.115 0.000 2.705 55 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 55 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 55 G C 0.846 175.773 174.900 0.046 0.000 1.015 55 G CA -0.243 44.903 45.100 0.076 0.000 0.743 55 G HN 0.398 nan 8.290 nan 0.000 0.476 56 D N 0.365 120.748 120.400 -0.029 0.000 2.269 56 D HA 0.141 4.780 4.640 -0.000 0.000 0.208 56 D C 0.656 176.831 176.300 -0.209 0.000 0.963 56 D CA 0.298 54.202 54.000 -0.161 0.000 0.864 56 D CB -0.088 40.528 40.800 -0.308 0.000 0.936 56 D HN 0.382 nan 8.370 nan 0.000 0.505 57 F N 0.306 120.229 119.950 -0.045 0.000 2.467 57 F HA 0.066 4.593 4.527 -0.000 0.000 0.362 57 F C 1.554 177.404 175.800 0.084 0.000 1.090 57 F CA -0.526 57.491 58.000 0.028 0.000 1.202 57 F CB 0.581 39.597 39.000 0.027 0.000 1.113 57 F HN -0.121 nan 8.300 nan 0.000 0.541 58 Y N 3.266 123.656 120.300 0.151 0.000 2.163 58 Y HA -0.025 4.525 4.550 -0.000 0.000 0.288 58 Y C 1.549 177.485 175.900 0.060 0.000 1.136 58 Y CA 0.942 59.087 58.100 0.076 0.000 1.147 58 Y CB 0.127 38.613 38.460 0.045 0.000 0.987 58 Y HN 0.368 nan 8.280 nan 0.000 0.509 59 R N 1.261 121.747 120.500 -0.023 0.000 2.298 59 R HA 0.085 4.425 4.340 -0.000 0.000 0.310 59 R C -2.068 174.130 176.300 -0.171 0.000 1.068 59 R CA -1.557 54.384 56.100 -0.264 0.000 0.957 59 R CB 0.808 30.830 30.300 -0.463 0.000 1.003 59 R HN 0.110 nan 8.270 nan 0.000 0.454 60 P HA -0.173 nan 4.420 nan 0.000 0.216 60 P C 0.743 177.993 177.300 -0.083 0.000 1.150 60 P CA 1.530 64.564 63.100 -0.110 0.000 0.843 60 P CB 0.169 31.796 31.700 -0.122 0.000 0.787 61 A N -0.822 121.922 122.820 -0.126 0.000 1.940 61 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 61 A C 2.011 179.626 177.584 0.051 0.000 1.176 61 A CA 1.742 53.745 52.037 -0.057 0.000 0.631 61 A CB -1.835 17.103 19.000 -0.104 0.000 0.814 61 A HN 0.327 nan 8.150 nan 0.000 0.446 62 H N -2.220 116.818 119.070 -0.054 0.000 2.395 62 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 62 H C 2.394 177.435 175.328 -0.479 0.000 1.070 62 H CA 1.172 57.089 56.048 -0.218 0.000 1.356 62 H CB 0.115 29.796 29.762 -0.135 0.000 1.401 62 H HN 0.498 nan 8.280 nan 0.000 0.524 63 Q N 1.348 121.065 119.800 -0.140 0.000 2.084 63 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 63 Q C 1.558 177.548 176.000 -0.017 0.000 0.978 63 Q CA 1.692 57.448 55.803 -0.077 0.000 0.844 63 Q CB -0.180 28.600 28.738 0.069 0.000 0.898 63 Q HN 0.498 nan 8.270 nan 0.000 0.426 64 N N -1.272 117.419 118.700 -0.014 0.000 2.069 64 N HA -0.162 4.577 4.740 -0.000 0.000 0.191 64 N C 1.641 177.144 175.510 -0.011 0.000 1.031 64 N CA 1.420 54.470 53.050 -0.001 0.000 0.852 64 N CB -0.042 38.446 38.487 0.001 0.000 1.018 64 N HN 0.040 nan 8.380 nan 0.000 0.423 65 V N 0.636 120.535 119.914 -0.025 0.000 2.261 65 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 65 V C 1.887 177.940 176.094 -0.069 0.000 1.047 65 V CA 1.606 63.880 62.300 -0.045 0.000 1.015 65 V CB -0.784 31.011 31.823 -0.048 0.000 0.642 65 V HN 0.337 nan 8.190 nan 0.000 0.446 66 Y N 1.529 121.666 120.300 -0.272 0.000 2.102 66 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 66 Y C 2.427 178.277 175.900 -0.084 0.000 1.178 66 Y CA 2.267 60.233 58.100 -0.224 0.000 1.146 66 Y CB -0.421 37.811 38.460 -0.380 0.000 0.968 66 Y HN 0.345 nan 8.280 nan 0.000 0.504 67 D N -0.240 120.163 120.400 0.006 0.000 2.144 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 67 D C 2.279 178.537 176.300 -0.070 0.000 0.984 67 D CA 1.400 55.385 54.000 -0.025 0.000 0.834 67 D CB -0.605 40.220 40.800 0.042 0.000 0.955 67 D HN 0.490 nan 8.370 nan 0.000 0.465 68 A N 0.784 123.568 122.820 -0.059 0.000 1.902 68 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 68 A C 2.383 179.924 177.584 -0.071 0.000 1.181 68 A CA 0.844 52.851 52.037 -0.051 0.000 0.623 68 A CB -0.697 18.280 19.000 -0.038 0.000 0.818 68 A HN 0.179 nan 8.150 nan 0.000 0.443 69 I N -0.176 120.324 120.570 -0.116 0.000 2.163 69 I HA -0.284 3.885 4.170 -0.000 0.000 0.243 69 I C 2.396 178.440 176.117 -0.121 0.000 1.085 69 I CA 1.275 62.498 61.300 -0.128 0.000 1.347 69 I CB -0.377 37.512 38.000 -0.184 0.000 1.044 69 I HN 0.296 nan 8.210 nan 0.000 0.408 70 L N 0.110 121.200 121.223 -0.222 0.000 2.083 70 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 70 L C 2.186 179.051 176.870 -0.009 0.000 1.083 70 L CA 1.270 56.023 54.840 -0.146 0.000 0.752 70 L CB -0.829 41.077 42.059 -0.255 0.000 0.899 70 L HN 0.265 nan 8.230 nan 0.000 0.433 71 D N 0.419 120.801 120.400 -0.030 0.000 2.092 71 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 71 D C 2.372 178.677 176.300 0.008 0.000 0.994 71 D CA 1.261 55.258 54.000 -0.005 0.000 0.828 71 D CB -0.288 40.505 40.800 -0.012 0.000 0.963 71 D HN 0.205 nan 8.370 nan 0.000 0.450 72 L N -0.532 120.697 121.223 0.010 0.000 2.017 72 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 72 L C 2.427 179.324 176.870 0.044 0.000 1.073 72 L CA 1.086 55.936 54.840 0.017 0.000 0.745 72 L CB -0.569 41.497 42.059 0.012 0.000 0.894 72 L HN 0.073 nan 8.230 nan 0.000 0.432 73 Y N 1.024 121.289 120.300 -0.059 0.000 2.151 73 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 73 Y C 2.296 178.172 175.900 -0.039 0.000 1.166 73 Y CA 1.669 59.739 58.100 -0.051 0.000 1.163 73 Y CB -0.599 37.820 38.460 -0.067 0.000 0.974 73 Y HN 0.100 nan 8.280 nan 0.000 0.511 74 G N -0.452 108.357 108.800 0.015 0.000 2.509 74 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.218 74 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.218 74 G C 1.619 176.463 174.900 -0.093 0.000 1.124 74 G CA 0.284 45.350 45.100 -0.056 0.000 0.776 74 G HN 0.352 nan 8.290 nan 0.000 0.547 75 R N -0.165 120.290 120.500 -0.075 0.000 2.359 75 R HA 0.206 4.546 4.340 -0.000 0.000 0.231 75 R C 1.621 177.867 176.300 -0.090 0.000 0.913 75 R CA 0.372 56.432 56.100 -0.067 0.000 1.075 75 R CB 0.179 30.457 30.300 -0.037 0.000 1.087 75 R HN 0.295 nan 8.270 nan 0.000 0.515 76 G N 1.865 110.573 108.800 -0.153 0.000 2.203 76 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 76 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 76 G C -0.265 174.583 174.900 -0.087 0.000 1.012 76 G CA 0.429 45.435 45.100 -0.155 0.000 0.749 76 G HN 0.412 nan 8.290 nan 0.000 0.512 77 E N 0.862 121.027 120.200 -0.057 0.000 2.214 77 E HA 0.432 4.782 4.350 -0.000 0.000 0.274 77 E C -2.134 174.468 176.600 0.004 0.000 0.977 77 E CA -2.071 54.316 56.400 -0.023 0.000 0.827 77 E CB 1.594 31.285 29.700 -0.015 0.000 1.130 77 E HN 0.172 nan 8.360 nan 0.000 0.394 78 P HA 0.037 nan 4.420 nan 0.000 0.269 78 P C -1.296 176.017 177.300 0.023 0.000 1.209 78 P CA -0.174 62.941 63.100 0.025 0.000 0.776 78 P CB 0.725 32.434 31.700 0.014 0.000 0.876 79 A N 2.540 125.378 122.820 0.029 0.000 2.508 79 A HA 0.521 4.841 4.320 -0.000 0.000 0.336 79 A C -0.190 177.384 177.584 -0.017 0.000 1.360 79 A CA -0.436 51.602 52.037 0.003 0.000 0.841 79 A CB -0.193 18.809 19.000 0.002 0.000 1.136 79 A HN 0.590 nan 8.150 nan 0.000 0.489 80 D N 0.853 121.238 120.400 -0.025 0.000 2.654 80 D HA 0.625 5.265 4.640 -0.000 0.000 0.255 80 D C 1.133 177.390 176.300 -0.071 0.000 1.101 80 D CA -0.020 53.956 54.000 -0.040 0.000 1.116 80 D CB 0.813 41.602 40.800 -0.018 0.000 1.348 80 D HN 0.199 nan 8.370 nan 0.000 0.609 81 A N -0.383 122.372 122.820 -0.108 0.000 1.948 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 81 A C 2.060 179.578 177.584 -0.109 0.000 1.177 81 A CA 2.052 53.971 52.037 -0.197 0.000 0.636 81 A CB -1.053 17.706 19.000 -0.401 0.000 0.815 81 A HN 0.359 nan 8.150 nan 0.000 0.449 82 V N 0.120 120.010 119.914 -0.040 0.000 2.302 82 V HA -0.186 3.934 4.120 -0.000 0.000 0.243 82 V C 2.979 179.065 176.094 -0.012 0.000 1.036 82 V CA 2.340 64.637 62.300 -0.006 0.000 1.020 82 V CB -1.298 30.535 31.823 0.018 0.000 0.657 82 V HN 0.824 nan 8.190 nan 0.000 0.453 83 T N -2.093 112.452 114.554 -0.016 0.000 2.904 83 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 83 T C 1.788 176.476 174.700 -0.020 0.000 1.059 83 T CA 1.460 63.552 62.100 -0.013 0.000 1.137 83 T CB -0.260 68.603 68.868 -0.009 0.000 0.879 83 T HN 0.203 nan 8.240 nan 0.000 0.467 84 V N 2.028 121.922 119.914 -0.034 0.000 2.346 84 V HA 0.057 4.176 4.120 -0.000 0.000 0.244 84 V C 3.273 179.347 176.094 -0.033 0.000 1.037 84 V CA 1.355 63.631 62.300 -0.041 0.000 1.029 84 V CB -1.387 30.399 31.823 -0.062 0.000 0.663 84 V HN 0.643 nan 8.190 nan 0.000 0.454 85 A N 0.279 123.077 122.820 -0.036 0.000 1.917 85 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 85 A C 2.394 179.974 177.584 -0.005 0.000 1.182 85 A CA 2.503 54.530 52.037 -0.017 0.000 0.633 85 A CB -0.829 18.165 19.000 -0.011 0.000 0.819 85 A HN 0.595 nan 8.150 nan 0.000 0.448 86 A N -0.543 122.274 122.820 -0.006 0.000 1.930 86 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 86 A C 1.965 179.547 177.584 -0.004 0.000 1.175 86 A CA 2.040 54.076 52.037 -0.002 0.000 0.627 86 A CB -0.440 18.559 19.000 -0.001 0.000 0.815 86 A HN 0.592 nan 8.150 nan 0.000 0.443 87 E N 0.431 120.626 120.200 -0.009 0.000 2.051 87 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 87 E C 1.803 178.399 176.600 -0.007 0.000 0.991 87 E CA 1.395 57.789 56.400 -0.009 0.000 0.799 87 E CB -0.481 29.210 29.700 -0.014 0.000 0.748 87 E HN 0.572 nan 8.360 nan 0.000 0.449 88 L N 0.529 121.747 121.223 -0.007 0.000 2.012 88 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 88 L C 2.383 179.254 176.870 0.001 0.000 1.073 88 L CA 1.716 56.554 54.840 -0.002 0.000 0.748 88 L CB -0.606 41.455 42.059 0.002 0.000 0.891 88 L HN 0.237 nan 8.230 nan 0.000 0.431 89 D N 0.120 120.521 120.400 0.002 0.000 2.123 89 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 89 D C 2.319 178.620 176.300 0.001 0.000 0.992 89 D CA 1.267 55.269 54.000 0.003 0.000 0.833 89 D CB 0.050 40.853 40.800 0.005 0.000 0.954 89 D HN 0.097 nan 8.370 nan 0.000 0.455 90 R N -0.440 120.060 120.500 -0.000 0.000 2.127 90 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 90 R C 2.053 178.353 176.300 -0.001 0.000 1.134 90 R CA 1.101 57.200 56.100 -0.001 0.000 0.975 90 R CB -0.076 30.223 30.300 -0.002 0.000 0.865 90 R HN 0.149 nan 8.270 nan 0.000 0.447 91 R N -0.679 119.821 120.500 -0.001 0.000 2.310 91 R HA 0.092 4.432 4.340 -0.000 0.000 0.202 91 R C 0.908 177.208 176.300 -0.001 0.000 0.933 91 R CA 0.517 56.617 56.100 -0.001 0.000 1.054 91 R CB 0.545 30.845 30.300 -0.001 0.000 0.985 91 R HN 0.347 nan 8.270 nan 0.000 0.489 92 G N 0.914 109.714 108.800 -0.001 0.000 2.179 92 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 92 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 92 G C 0.452 175.350 174.900 -0.002 0.000 1.010 92 G CA 0.180 45.279 45.100 -0.001 0.000 0.736 92 G HN 0.340 nan 8.290 nan 0.000 0.513 93 L N -1.088 120.135 121.223 -0.001 0.000 2.664 93 L HA 0.347 4.687 4.340 -0.000 0.000 0.233 93 L C 2.417 179.289 176.870 0.004 0.000 1.113 93 L CA -0.019 54.821 54.840 -0.001 0.000 0.896 93 L CB 0.055 42.114 42.059 -0.001 0.000 1.163 93 L HN 0.246 nan 8.230 nan 0.000 0.497 94 L N 1.196 122.423 121.223 0.008 0.000 2.083 94 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 94 L C 3.015 179.895 176.870 0.017 0.000 1.083 94 L CA 2.203 57.054 54.840 0.017 0.000 0.752 94 L CB -0.597 41.472 42.059 0.017 0.000 0.899 94 L HN 0.238 nan 8.230 nan 0.000 0.433 95 R N -0.349 120.154 120.500 0.006 0.000 2.189 95 R HA -0.018 4.321 4.340 -0.000 0.000 0.218 95 R C 2.255 178.546 176.300 -0.015 0.000 1.074 95 R CA 1.430 57.530 56.100 -0.001 0.000 0.991 95 R CB -1.186 29.112 30.300 -0.004 0.000 0.883 95 R HN 0.492 nan 8.270 nan 0.000 0.457 96 R N 0.108 120.597 120.500 -0.018 0.000 2.115 96 R HA 0.055 4.395 4.340 -0.000 0.000 0.226 96 R C 2.321 178.590 176.300 -0.052 0.000 1.100 96 R CA 1.562 57.640 56.100 -0.036 0.000 0.980 96 R CB -0.336 29.945 30.300 -0.032 0.000 0.875 96 R HN 0.684 nan 8.270 nan 0.000 0.445 97 I N -3.784 116.775 120.570 -0.018 0.000 3.059 97 I HA 0.304 4.473 4.170 -0.000 0.000 0.270 97 I C 1.023 177.107 176.117 -0.056 0.000 1.238 97 I CA 0.995 62.291 61.300 -0.006 0.000 1.478 97 I CB 0.544 38.623 38.000 0.131 0.000 1.097 97 I HN 0.164 nan 8.210 nan 0.000 0.455 98 G N 0.375 109.164 108.800 -0.018 0.000 2.138 98 G HA2 0.148 4.108 3.960 -0.000 0.000 0.193 98 G HA3 0.148 4.108 3.960 -0.000 0.000 0.193 98 G C 0.722 175.667 174.900 0.075 0.000 0.998 98 G CA -0.301 44.797 45.100 -0.004 0.000 0.668 98 G HN 1.513 nan 8.290 nan 0.000 0.516 99 G N -1.022 107.827 108.800 0.081 0.000 2.782 99 G HA2 0.298 4.258 3.960 -0.000 0.000 0.228 99 G HA3 0.298 4.258 3.960 -0.000 0.000 0.228 99 G C 1.283 176.245 174.900 0.103 0.000 1.372 99 G CA 1.126 46.273 45.100 0.079 0.000 0.862 99 G HN 1.884 nan 8.290 nan 0.000 0.547 100 A N -0.090 122.779 122.820 0.081 0.000 1.948 100 A HA 0.064 4.384 4.320 -0.000 0.000 0.220 100 A C 0.723 178.403 177.584 0.161 0.000 1.177 100 A CA 3.080 55.167 52.037 0.083 0.000 0.636 100 A CB -1.383 17.684 19.000 0.110 0.000 0.815 100 A HN 0.612 nan 8.150 nan 0.000 0.449 101 P HA -0.171 nan 4.420 nan 0.000 0.218 101 P C 1.400 178.822 177.300 0.203 0.000 1.148 101 P CA 1.125 64.345 63.100 0.200 0.000 0.822 101 P CB -0.172 31.609 31.700 0.135 0.000 0.784 102 Y N 0.345 120.673 120.300 0.047 0.000 2.200 102 Y HA -0.177 4.373 4.550 -0.000 0.000 0.290 102 Y C 2.018 177.919 175.900 0.001 0.000 1.137 102 Y CA 1.057 59.174 58.100 0.029 0.000 1.163 102 Y CB -0.587 37.888 38.460 0.024 0.000 0.988 102 Y HN -0.222 nan 8.280 nan 0.000 0.518 103 L N -0.638 120.487 121.223 -0.164 0.000 2.079 103 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 103 L C 2.141 178.810 176.870 -0.335 0.000 1.081 103 L CA 1.822 56.467 54.840 -0.324 0.000 0.752 103 L CB -0.880 41.008 42.059 -0.285 0.000 0.896 103 L HN 0.372 nan 8.230 nan 0.000 0.433 104 H N -1.151 117.866 119.070 -0.088 0.000 2.389 104 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 104 H C 2.380 177.661 175.328 -0.078 0.000 1.081 104 H CA 1.680 57.690 56.048 -0.064 0.000 1.345 104 H CB -0.052 29.695 29.762 -0.024 0.000 1.393 104 H HN 0.177 nan 8.280 nan 0.000 0.520 105 T N 0.745 115.309 114.554 0.016 0.000 2.746 105 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 105 T C 2.104 176.726 174.700 -0.130 0.000 1.039 105 T CA 0.986 63.078 62.100 -0.013 0.000 1.142 105 T CB -0.255 68.671 68.868 0.096 0.000 0.866 105 T HN 0.209 nan 8.240 nan 0.000 0.444 106 L N 0.624 121.650 121.223 -0.329 0.000 2.012 106 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 106 L C 2.491 179.247 176.870 -0.189 0.000 1.073 106 L CA 0.991 55.629 54.840 -0.336 0.000 0.748 106 L CB -0.647 41.127 42.059 -0.476 0.000 0.891 106 L HN 0.256 nan 8.230 nan 0.000 0.431 107 I N 0.156 120.637 120.570 -0.150 0.000 2.208 107 I HA -0.280 3.889 4.170 -0.000 0.000 0.245 107 I C 2.740 178.829 176.117 -0.048 0.000 1.097 107 I CA 2.043 63.294 61.300 -0.082 0.000 1.363 107 I CB -1.336 36.641 38.000 -0.038 0.000 1.051 107 I HN 0.380 nan 8.210 nan 0.000 0.413 108 S N 0.019 115.699 115.700 -0.033 0.000 2.603 108 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 108 S C 1.771 176.356 174.600 -0.024 0.000 0.972 108 S CA 0.966 59.158 58.200 -0.013 0.000 0.935 108 S CB -0.932 62.273 63.200 0.007 0.000 0.769 108 S HN 0.617 nan 8.310 nan 0.000 0.536 109 T N -1.375 113.148 114.554 -0.052 0.000 3.113 109 T HA 0.295 4.645 4.350 -0.000 0.000 0.256 109 T C 0.363 175.017 174.700 -0.076 0.000 1.131 109 T CA 0.117 62.179 62.100 -0.064 0.000 1.074 109 T CB -0.087 68.725 68.868 -0.093 0.000 0.944 109 T HN 0.267 nan 8.240 nan 0.000 0.516 110 V N 2.239 122.119 119.914 -0.056 0.000 2.888 110 V HA 0.416 4.535 4.120 -0.000 0.000 0.309 110 V C -1.688 174.406 176.094 -0.000 0.000 1.114 110 V CA -2.031 60.249 62.300 -0.032 0.000 0.940 110 V CB 2.537 34.333 31.823 -0.045 0.000 1.021 110 V HN -0.001 nan 8.190 nan 0.000 0.426 111 P HA -0.020 nan 4.420 nan 0.000 0.208 111 P C 0.453 177.767 177.300 0.023 0.000 1.195 111 P CA 1.618 64.731 63.100 0.023 0.000 0.927 111 P CB -0.055 31.663 31.700 0.030 0.000 0.778 112 T N -5.109 109.466 114.554 0.035 0.000 2.926 112 T HA 0.684 5.033 4.350 -0.000 0.000 0.289 112 T C 0.697 175.427 174.700 0.050 0.000 1.054 112 T CA -0.313 61.808 62.100 0.034 0.000 1.015 112 T CB 1.576 70.463 68.868 0.031 0.000 1.167 112 T HN 0.104 nan 8.240 nan 0.000 0.526 113 A N 0.242 123.088 122.820 0.044 0.000 2.261 113 A HA 0.523 4.843 4.320 -0.000 0.000 0.208 113 A C 2.211 179.839 177.584 0.073 0.000 1.223 113 A CA 0.766 52.837 52.037 0.057 0.000 0.833 113 A CB -1.404 17.618 19.000 0.037 0.000 0.830 113 A HN 1.218 nan 8.150 nan 0.000 0.483 114 A N 0.792 123.652 122.820 0.067 0.000 1.908 114 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 114 A C 1.640 179.267 177.584 0.072 0.000 1.181 114 A CA 1.556 53.627 52.037 0.055 0.000 0.627 114 A CB -0.356 18.665 19.000 0.035 0.000 0.818 114 A HN 0.498 nan 8.150 nan 0.000 0.445 115 N N -0.175 118.598 118.700 0.122 0.000 2.313 115 N HA 0.256 4.995 4.740 -0.000 0.000 0.207 115 N C 1.370 177.020 175.510 0.234 0.000 1.141 115 N CA 0.729 53.857 53.050 0.130 0.000 0.830 115 N CB 0.122 38.686 38.487 0.127 0.000 1.008 115 N HN 0.472 nan 8.380 nan 0.000 0.481 116 A N 0.482 123.429 122.820 0.211 0.000 1.902 116 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 116 A C 2.280 179.958 177.584 0.157 0.000 1.181 116 A CA 1.852 54.020 52.037 0.218 0.000 0.623 116 A CB -0.919 18.160 19.000 0.132 0.000 0.818 116 A HN 0.318 nan 8.150 nan 0.000 0.443 117 G N -1.647 107.214 108.800 0.102 0.000 2.418 117 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 117 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 117 G C 1.546 176.470 174.900 0.040 0.000 1.158 117 G CA 1.246 46.383 45.100 0.061 0.000 0.771 117 G HN 0.650 nan 8.290 nan 0.000 0.545 118 Y N 0.352 120.595 120.300 -0.096 0.000 2.128 118 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 118 Y C 2.606 178.380 175.900 -0.211 0.000 1.154 118 Y CA 1.809 59.789 58.100 -0.200 0.000 1.149 118 Y CB -0.232 38.030 38.460 -0.330 0.000 0.976 118 Y HN 0.227 nan 8.280 nan 0.000 0.505 119 Y N 0.001 120.235 120.300 -0.111 0.000 2.242 119 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 119 Y C 2.659 178.438 175.900 -0.202 0.000 1.137 119 Y CA 1.048 59.023 58.100 -0.207 0.000 1.181 119 Y CB -1.114 37.328 38.460 -0.029 0.000 0.989 119 Y HN 0.282 nan 8.280 nan 0.000 0.527 120 A N -0.238 122.582 122.820 0.000 0.000 1.933 120 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 120 A C 2.470 179.971 177.584 -0.138 0.000 1.175 120 A CA 1.997 53.991 52.037 -0.072 0.000 0.628 120 A CB -1.105 17.883 19.000 -0.020 0.000 0.814 120 A HN 0.485 nan 8.150 nan 0.000 0.444 121 S N -0.043 115.563 115.700 -0.157 0.000 2.402 121 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 121 S C 1.858 176.333 174.600 -0.208 0.000 1.021 121 S CA 1.347 59.446 58.200 -0.168 0.000 0.974 121 S CB -0.697 62.417 63.200 -0.144 0.000 0.800 121 S HN 0.492 nan 8.310 nan 0.000 0.484 122 I N 1.263 121.665 120.570 -0.281 0.000 2.202 122 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 122 I C 2.501 178.521 176.117 -0.162 0.000 1.091 122 I CA 0.970 62.134 61.300 -0.227 0.000 1.368 122 I CB -0.547 37.312 38.000 -0.235 0.000 1.058 122 I HN 0.196 nan 8.210 nan 0.000 0.410 123 V N 1.291 121.102 119.914 -0.172 0.000 2.324 123 V HA -0.346 3.773 4.120 -0.000 0.000 0.250 123 V C 2.721 178.683 176.094 -0.221 0.000 1.060 123 V CA 2.185 64.353 62.300 -0.221 0.000 1.042 123 V CB -1.109 30.495 31.823 -0.364 0.000 0.650 123 V HN 0.520 nan 8.190 nan 0.000 0.450 124 A N -0.684 122.015 122.820 -0.201 0.000 1.930 124 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 124 A C 2.266 179.780 177.584 -0.117 0.000 1.175 124 A CA 1.878 53.819 52.037 -0.160 0.000 0.627 124 A CB -0.455 18.466 19.000 -0.131 0.000 0.815 124 A HN 0.613 nan 8.150 nan 0.000 0.443 125 E N -0.231 119.903 120.200 -0.111 0.000 2.072 125 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 125 E C 1.804 178.356 176.600 -0.080 0.000 0.985 125 E CA 1.118 57.467 56.400 -0.086 0.000 0.801 125 E CB 0.025 29.673 29.700 -0.086 0.000 0.750 125 E HN 0.320 nan 8.360 nan 0.000 0.452 126 K N 0.111 120.456 120.400 -0.092 0.000 2.147 126 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 126 K C 1.985 178.538 176.600 -0.078 0.000 1.049 126 K CA 1.025 57.261 56.287 -0.085 0.000 0.936 126 K CB -0.283 32.162 32.500 -0.091 0.000 0.722 126 K HN 0.167 nan 8.250 nan 0.000 0.446 127 A N 1.356 124.125 122.820 -0.085 0.000 1.898 127 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 127 A C 2.213 179.770 177.584 -0.045 0.000 1.181 127 A CA 0.930 52.928 52.037 -0.064 0.000 0.620 127 A CB -0.505 18.440 19.000 -0.091 0.000 0.819 127 A HN 0.184 nan 8.150 nan 0.000 0.442 128 L N 0.008 121.200 121.223 -0.051 0.000 1.989 128 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 128 L C 2.377 179.229 176.870 -0.030 0.000 1.071 128 L CA 1.844 56.662 54.840 -0.036 0.000 0.749 128 L CB -0.569 41.467 42.059 -0.039 0.000 0.890 128 L HN 0.426 nan 8.230 nan 0.000 0.431 129 L N -0.972 120.228 121.223 -0.038 0.000 2.042 129 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 129 L C 2.784 179.635 176.870 -0.033 0.000 1.076 129 L CA 1.709 56.528 54.840 -0.036 0.000 0.749 129 L CB -0.560 41.472 42.059 -0.044 0.000 0.893 129 L HN 0.312 nan 8.230 nan 0.000 0.432 130 R N 0.229 120.706 120.500 -0.037 0.000 2.081 130 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 130 R C 2.484 178.782 176.300 -0.002 0.000 1.131 130 R CA 1.284 57.368 56.100 -0.027 0.000 0.960 130 R CB -0.043 30.241 30.300 -0.025 0.000 0.856 130 R HN 0.255 nan 8.270 nan 0.000 0.436 131 R N 0.114 120.615 120.500 0.000 0.000 2.115 131 R HA -0.123 4.216 4.340 -0.000 0.000 0.230 131 R C 2.245 178.548 176.300 0.006 0.000 1.111 131 R CA 0.949 57.054 56.100 0.008 0.000 0.976 131 R CB -0.355 29.948 30.300 0.006 0.000 0.870 131 R HN 0.197 nan 8.270 nan 0.000 0.445 132 L N 0.636 121.858 121.223 -0.002 0.000 2.017 132 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 132 L C 2.098 178.969 176.870 0.002 0.000 1.073 132 L CA 1.530 56.369 54.840 -0.001 0.000 0.745 132 L CB -0.312 41.742 42.059 -0.007 0.000 0.894 132 L HN -0.118 nan 8.230 nan 0.000 0.432 133 V N -0.397 119.516 119.914 -0.003 0.000 2.343 133 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 133 V C 2.484 178.582 176.094 0.007 0.000 1.051 133 V CA 2.017 64.316 62.300 -0.001 0.000 1.036 133 V CB -0.569 31.248 31.823 -0.010 0.000 0.654 133 V HN 0.498 nan 8.190 nan 0.000 0.451 134 E N 0.124 120.330 120.200 0.011 0.000 2.047 134 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 134 E C 2.344 178.951 176.600 0.013 0.000 0.987 134 E CA 1.285 57.694 56.400 0.015 0.000 0.799 134 E CB -0.370 29.343 29.700 0.021 0.000 0.752 134 E HN 0.591 nan 8.360 nan 0.000 0.449 135 A N 1.081 123.911 122.820 0.017 0.000 1.908 135 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 135 A C 2.414 180.016 177.584 0.031 0.000 1.181 135 A CA 1.811 53.864 52.037 0.027 0.000 0.627 135 A CB -1.212 17.805 19.000 0.029 0.000 0.818 135 A HN 0.376 nan 8.150 nan 0.000 0.445 136 G N -0.549 108.264 108.800 0.021 0.000 2.418 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 136 G C 1.796 176.708 174.900 0.021 0.000 1.158 136 G CA 2.176 47.288 45.100 0.020 0.000 0.771 136 G HN 0.728 nan 8.290 nan 0.000 0.545 137 T N -0.741 113.823 114.554 0.017 0.000 2.821 137 T HA -0.071 4.279 4.350 -0.000 0.000 0.267 137 T C 2.322 177.025 174.700 0.005 0.000 1.046 137 T CA 1.468 63.579 62.100 0.018 0.000 1.139 137 T CB -0.149 68.728 68.868 0.016 0.000 0.871 137 T HN 0.253 nan 8.240 nan 0.000 0.454 138 R N 1.057 121.550 120.500 -0.012 0.000 2.081 138 R HA 0.058 4.398 4.340 -0.000 0.000 0.235 138 R C 2.311 178.591 176.300 -0.035 0.000 1.131 138 R CA 1.417 57.474 56.100 -0.070 0.000 0.960 138 R CB -1.211 29.049 30.300 -0.066 0.000 0.856 138 R HN 0.367 nan 8.270 nan 0.000 0.436 139 V N -0.205 119.756 119.914 0.078 0.000 2.287 139 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 139 V C 2.326 178.472 176.094 0.087 0.000 1.053 139 V CA 1.962 64.355 62.300 0.155 0.000 1.027 139 V CB -0.523 31.357 31.823 0.094 0.000 0.646 139 V HN 0.200 nan 8.190 nan 0.000 0.447 140 V N -0.580 119.349 119.914 0.025 0.000 2.282 140 V HA -0.414 3.706 4.120 -0.000 0.000 0.249 140 V C 2.436 178.543 176.094 0.021 0.000 1.057 140 V CA 2.587 64.874 62.300 -0.020 0.000 1.032 140 V CB -0.704 31.140 31.823 0.036 0.000 0.645 140 V HN 0.594 nan 8.190 nan 0.000 0.447 141 Q N -1.490 118.339 119.800 0.050 0.000 2.124 141 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 141 Q C 2.173 178.197 176.000 0.040 0.000 0.977 141 Q CA 2.030 57.859 55.803 0.044 0.000 0.850 141 Q CB -0.249 28.441 28.738 -0.080 0.000 0.901 141 Q HN 0.781 nan 8.270 nan 0.000 0.429 142 Y N -0.964 119.348 120.300 0.019 0.000 2.181 142 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 142 Y C 2.309 178.197 175.900 -0.020 0.000 1.146 142 Y CA 0.667 58.768 58.100 0.002 0.000 1.164 142 Y CB -0.304 38.150 38.460 -0.010 0.000 0.982 142 Y HN 0.312 nan 8.280 nan 0.000 0.515 143 G N -1.070 107.779 108.800 0.082 0.000 2.421 143 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 143 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 143 G C 1.245 176.108 174.900 -0.061 0.000 1.171 143 G CA 0.939 45.995 45.100 -0.072 0.000 0.775 143 G HN 0.465 nan 8.290 nan 0.000 0.543 144 Y N 0.335 120.667 120.300 0.052 0.000 2.373 144 Y HA 0.193 4.743 4.550 -0.000 0.000 0.293 144 Y C 2.750 178.670 175.900 0.035 0.000 1.129 144 Y CA 0.599 58.718 58.100 0.033 0.000 1.226 144 Y CB 0.303 38.774 38.460 0.018 0.000 1.000 144 Y HN 0.321 nan 8.280 nan 0.000 0.549 145 A N -0.844 122.090 122.820 0.190 0.000 2.498 145 A HA 0.535 4.855 4.320 -0.000 0.000 0.238 145 A C 1.290 178.949 177.584 0.124 0.000 1.225 145 A CA 0.490 52.606 52.037 0.132 0.000 0.978 145 A CB -0.409 18.649 19.000 0.096 0.000 1.142 145 A HN 0.414 nan 8.150 nan 0.000 0.552 146 G N -0.228 108.666 108.800 0.158 0.000 2.601 146 G HA2 0.268 4.228 3.960 -0.000 0.000 0.252 146 G HA3 0.268 4.228 3.960 -0.000 0.000 0.252 146 G C 0.259 175.307 174.900 0.248 0.000 1.294 146 G CA -0.176 45.022 45.100 0.164 0.000 0.912 146 G HN 1.884 nan 8.290 nan 0.000 0.574 147 A N -0.703 122.225 122.820 0.179 0.000 2.893 147 A HA 0.661 4.981 4.320 -0.000 0.000 0.333 147 A C 0.524 178.171 177.584 0.106 0.000 1.152 147 A CA 0.944 53.102 52.037 0.203 0.000 0.782 147 A CB 0.249 19.374 19.000 0.208 0.000 1.108 147 A HN 1.481 nan 8.150 nan 0.000 0.469 148 E N 0.585 120.836 120.200 0.085 0.000 2.228 148 E HA -0.271 4.079 4.350 -0.000 0.000 0.213 148 E C 1.067 177.692 176.600 0.042 0.000 1.282 148 E CA 1.559 57.992 56.400 0.054 0.000 0.707 148 E CB -1.711 28.018 29.700 0.048 0.000 1.150 148 E HN 2.144 nan 8.360 nan 0.000 0.362 149 G N -1.427 107.398 108.800 0.042 0.000 2.184 149 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 149 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 149 G C 0.524 175.438 174.900 0.024 0.000 0.975 149 G CA 0.650 45.768 45.100 0.030 0.000 0.642 149 G HN 1.106 nan 8.290 nan 0.000 0.536 150 A N 0.645 123.480 122.820 0.026 0.000 2.466 150 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 150 A C 0.849 178.434 177.584 0.003 0.000 1.074 150 A CA 0.598 52.641 52.037 0.011 0.000 0.774 150 A CB 0.208 19.211 19.000 0.006 0.000 1.015 150 A HN 1.031 nan 8.150 nan 0.000 0.498 151 D N 0.950 121.346 120.400 -0.007 0.000 2.368 151 D HA -0.018 4.622 4.640 -0.000 0.000 0.240 151 D C 1.071 177.356 176.300 -0.024 0.000 1.169 151 D CA 0.023 54.016 54.000 -0.011 0.000 0.906 151 D CB 0.731 41.524 40.800 -0.012 0.000 1.187 151 D HN 0.237 nan 8.370 nan 0.000 0.435 152 V N 1.626 121.527 119.914 -0.023 0.000 2.392 152 V HA -0.266 3.854 4.120 -0.000 0.000 0.249 152 V C 2.353 178.416 176.094 -0.052 0.000 1.059 152 V CA 2.766 65.045 62.300 -0.034 0.000 1.051 152 V CB -0.931 30.878 31.823 -0.025 0.000 0.658 152 V HN 0.754 nan 8.190 nan 0.000 0.455 153 A N -0.346 122.448 122.820 -0.043 0.000 1.883 153 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 153 A C 2.233 179.777 177.584 -0.067 0.000 1.186 153 A CA 2.270 54.278 52.037 -0.048 0.000 0.624 153 A CB -0.725 18.254 19.000 -0.035 0.000 0.822 153 A HN 0.767 nan 8.150 nan 0.000 0.444 154 E N -0.257 119.904 120.200 -0.066 0.000 2.077 154 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 154 E C 1.800 178.306 176.600 -0.156 0.000 0.989 154 E CA 1.435 57.783 56.400 -0.086 0.000 0.800 154 E CB -0.181 29.483 29.700 -0.059 0.000 0.746 154 E HN 0.299 nan 8.360 nan 0.000 0.452 155 V N 0.627 120.444 119.914 -0.162 0.000 2.343 155 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 155 V C 2.415 178.309 176.094 -0.333 0.000 1.051 155 V CA 1.486 63.619 62.300 -0.278 0.000 1.036 155 V CB -0.267 31.471 31.823 -0.142 0.000 0.654 155 V HN 0.235 nan 8.190 nan 0.000 0.451 156 V N 0.073 119.874 119.914 -0.188 0.000 2.358 156 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 156 V C 2.277 178.281 176.094 -0.150 0.000 1.047 156 V CA 2.083 64.295 62.300 -0.148 0.000 1.035 156 V CB -0.676 31.095 31.823 -0.088 0.000 0.658 156 V HN 0.530 nan 8.190 nan 0.000 0.452 157 D N 0.018 120.336 120.400 -0.136 0.000 2.123 157 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 157 D C 2.416 178.633 176.300 -0.138 0.000 0.992 157 D CA 1.249 55.183 54.000 -0.110 0.000 0.833 157 D CB -0.248 40.503 40.800 -0.082 0.000 0.954 157 D HN 0.381 nan 8.370 nan 0.000 0.455 158 R N 0.478 120.835 120.500 -0.239 0.000 2.081 158 R HA -0.001 4.338 4.340 -0.000 0.000 0.235 158 R C 2.269 178.418 176.300 -0.251 0.000 1.131 158 R CA 1.282 57.208 56.100 -0.290 0.000 0.960 158 R CB -0.258 29.719 30.300 -0.539 0.000 0.856 158 R HN 0.106 nan 8.270 nan 0.000 0.436 159 A N 0.961 123.570 122.820 -0.353 0.000 1.930 159 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 159 A C 2.001 179.577 177.584 -0.014 0.000 1.175 159 A CA 1.092 53.082 52.037 -0.078 0.000 0.627 159 A CB -0.269 18.695 19.000 -0.060 0.000 0.815 159 A HN 0.313 nan 8.150 nan 0.000 0.443 160 Q N -0.674 119.094 119.800 -0.052 0.000 2.167 160 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 160 Q C 2.336 178.331 176.000 -0.008 0.000 0.970 160 Q CA 1.210 56.998 55.803 -0.026 0.000 0.855 160 Q CB -0.330 28.387 28.738 -0.036 0.000 0.911 160 Q HN 0.685 nan 8.270 nan 0.000 0.438 161 A N 0.951 123.765 122.820 -0.010 0.000 1.969 161 A HA -0.174 4.145 4.320 -0.000 0.000 0.218 161 A C 1.883 179.487 177.584 0.033 0.000 1.169 161 A CA 0.990 53.032 52.037 0.008 0.000 0.635 161 A CB -0.201 18.802 19.000 0.005 0.000 0.810 161 A HN 0.171 nan 8.150 nan 0.000 0.445 162 E N 0.074 120.310 120.200 0.060 0.000 2.085 162 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 162 E C 1.922 178.552 176.600 0.049 0.000 0.994 162 E CA 1.116 57.565 56.400 0.080 0.000 0.801 162 E CB -0.260 29.523 29.700 0.139 0.000 0.743 162 E HN 0.575 nan 8.360 nan 0.000 0.453 163 I N 0.099 120.691 120.570 0.037 0.000 2.500 163 I HA -0.205 3.964 4.170 -0.000 0.000 0.252 163 I C 2.875 179.001 176.117 0.015 0.000 1.142 163 I CA 1.180 62.494 61.300 0.023 0.000 1.451 163 I CB -1.813 36.197 38.000 0.017 0.000 1.093 163 I HN 0.101 nan 8.210 nan 0.000 0.430 164 Y N 1.177 121.485 120.300 0.013 0.000 2.128 164 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 164 Y C 2.046 177.953 175.900 0.012 0.000 1.154 164 Y CA 2.102 60.208 58.100 0.009 0.000 1.149 164 Y CB -1.309 37.154 38.460 0.007 0.000 0.976 164 Y HN 0.177 nan 8.280 nan 0.000 0.505 165 D N -0.106 120.305 120.400 0.018 0.000 2.392 165 D HA 0.090 4.730 4.640 -0.000 0.000 0.228 165 D C 0.846 177.155 176.300 0.015 0.000 1.003 165 D CA 0.657 54.668 54.000 0.019 0.000 0.917 165 D CB -0.567 40.249 40.800 0.026 0.000 0.890 165 D HN 0.396 nan 8.370 nan 0.000 0.532 166 V N 0.000 119.921 119.914 0.012 0.000 2.409 166 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 166 V CA 0.000 62.304 62.300 0.007 0.000 1.235 166 V CB 0.000 31.826 31.823 0.005 0.000 1.184 166 V HN 0.000 nan 8.190 nan 0.000 0.556