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 1ozt_1_J DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NXXXXXXXXX XSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.616 177.584 0.053 0.000 1.274 1 A CA 0.000 52.065 52.037 0.047 0.000 0.836 1 A CB 0.000 19.027 19.000 0.046 0.000 0.831 2 T N 1.591 116.176 114.554 0.052 0.000 2.868 2 T HA 0.522 4.872 4.350 -0.000 0.000 0.292 2 T C 0.144 174.891 174.700 0.078 0.000 1.028 2 T CA 0.080 62.209 62.100 0.049 0.000 1.059 2 T CB 0.898 69.783 68.868 0.028 0.000 0.991 2 T HN 0.580 nan 8.240 nan 0.000 0.531 3 K N 0.097 120.541 120.400 0.073 0.000 2.482 3 K HA 0.798 5.118 4.320 -0.000 0.000 0.257 3 K C -1.062 175.579 176.600 0.068 0.000 0.969 3 K CA -1.035 55.316 56.287 0.107 0.000 0.842 3 K CB 2.550 35.121 32.500 0.118 0.000 1.359 3 K HN 0.690 nan 8.250 nan 0.000 0.441 4 A N 0.602 123.481 122.820 0.098 0.000 2.609 4 A HA 0.812 5.132 4.320 -0.000 0.000 0.291 4 A C -1.782 175.891 177.584 0.148 0.000 1.096 4 A CA -0.696 51.371 52.037 0.049 0.000 0.684 4 A CB 1.964 20.898 19.000 -0.110 0.000 1.282 4 A HN 0.407 nan 8.150 nan 0.000 0.412 5 V N -0.891 119.083 119.914 0.101 0.000 3.188 5 V HA 0.779 4.899 4.120 -0.000 0.000 0.305 5 V C -1.507 174.652 176.094 0.108 0.000 1.232 5 V CA -0.155 62.209 62.300 0.107 0.000 1.043 5 V CB 1.931 33.759 31.823 0.008 0.000 1.068 5 V HN 1.961 nan 8.190 nan 0.000 0.439 6 C N 3.793 123.152 119.300 0.098 0.000 2.811 6 C HA 0.754 5.214 4.460 -0.000 0.000 0.352 6 C C -1.096 173.913 174.990 0.031 0.000 1.098 6 C CA -0.307 58.759 59.018 0.080 0.000 1.295 6 C CB 0.774 28.616 27.740 0.170 0.000 1.758 6 C HN 0.865 nan 8.230 nan 0.000 0.488 7 V N 7.203 127.125 119.914 0.013 0.000 2.350 7 V HA 0.421 4.541 4.120 -0.000 0.000 0.276 7 V C -0.272 175.824 176.094 0.004 0.000 1.028 7 V CA -0.482 61.819 62.300 0.001 0.000 0.860 7 V CB 1.265 33.085 31.823 -0.005 0.000 0.990 7 V HN 0.674 nan 8.190 nan 0.000 0.453 8 L N 5.908 127.134 121.223 0.006 0.000 2.292 8 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 8 L C 0.113 176.975 176.870 -0.012 0.000 1.065 8 L CA 0.168 55.010 54.840 0.003 0.000 0.806 8 L CB 0.887 42.958 42.059 0.019 0.000 1.175 8 L HN 0.666 nan 8.230 nan 0.000 0.431 9 K N 1.117 121.505 120.400 -0.020 0.000 2.536 9 K HA 0.807 5.127 4.320 -0.000 0.000 0.269 9 K C -0.446 176.135 176.600 -0.033 0.000 0.965 9 K CA -0.789 55.483 56.287 -0.024 0.000 0.860 9 K CB 2.953 35.441 32.500 -0.020 0.000 1.423 9 K HN 0.768 nan 8.250 nan 0.000 0.438 10 G N -0.204 108.577 108.800 -0.032 0.000 2.706 10 G HA2 0.155 4.114 3.960 -0.000 0.000 0.307 10 G HA3 0.155 4.114 3.960 -0.000 0.000 0.307 10 G C -0.688 174.195 174.900 -0.028 0.000 1.307 10 G CA -0.467 44.611 45.100 -0.036 0.000 0.790 10 G HN 0.506 nan 8.290 nan 0.000 0.503 11 D N -0.220 120.164 120.400 -0.026 0.000 2.277 11 D HA 0.085 4.725 4.640 -0.000 0.000 0.208 11 D C 1.651 177.941 176.300 -0.017 0.000 0.962 11 D CA 1.189 55.178 54.000 -0.019 0.000 0.865 11 D CB 0.220 41.010 40.800 -0.016 0.000 0.939 11 D HN 0.431 nan 8.370 nan 0.000 0.510 12 G N 1.149 109.937 108.800 -0.021 0.000 2.574 12 G HA2 0.245 4.205 3.960 -0.000 0.000 0.248 12 G HA3 0.245 4.205 3.960 -0.000 0.000 0.248 12 G C -1.536 173.351 174.900 -0.022 0.000 1.422 12 G CA -0.432 44.656 45.100 -0.019 0.000 1.051 12 G HN -0.045 nan 8.290 nan 0.000 0.560 13 P HA 0.130 nan 4.420 nan 0.000 0.251 13 P C 0.196 177.477 177.300 -0.032 0.000 1.223 13 P CA -0.041 63.046 63.100 -0.023 0.000 0.796 13 P CB 0.296 31.985 31.700 -0.019 0.000 1.068 14 V N 2.848 122.736 119.914 -0.043 0.000 2.529 14 V HA 0.090 4.210 4.120 -0.000 0.000 0.292 14 V C 0.515 176.584 176.094 -0.043 0.000 1.028 14 V CA 0.566 62.832 62.300 -0.056 0.000 1.074 14 V CB -0.153 31.622 31.823 -0.080 0.000 0.958 14 V HN 0.352 nan 8.190 nan 0.000 0.481 15 Q N 3.817 123.594 119.800 -0.039 0.000 2.527 15 Q HA 0.793 5.133 4.340 -0.000 0.000 0.280 15 Q C -0.596 175.389 176.000 -0.025 0.000 0.977 15 Q CA -0.732 55.055 55.803 -0.027 0.000 0.837 15 Q CB 2.394 31.119 28.738 -0.022 0.000 1.454 15 Q HN 0.822 nan 8.270 nan 0.000 0.387 16 G N 0.707 109.496 108.800 -0.017 0.000 2.489 16 G HA2 0.601 4.561 3.960 -0.000 0.000 0.305 16 G HA3 0.601 4.561 3.960 -0.000 0.000 0.305 16 G C -1.804 173.085 174.900 -0.019 0.000 1.311 16 G CA -0.812 44.276 45.100 -0.020 0.000 0.813 16 G HN 0.572 nan 8.290 nan 0.000 0.480 17 I N 0.747 121.295 120.570 -0.035 0.000 2.534 17 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 17 I C -1.015 175.033 176.117 -0.115 0.000 1.077 17 I CA -0.766 60.500 61.300 -0.056 0.000 1.051 17 I CB 2.040 40.004 38.000 -0.060 0.000 1.234 17 I HN 0.174 nan 8.210 nan 0.000 0.425 18 I N 5.288 125.779 120.570 -0.132 0.000 2.569 18 I HA 0.457 4.627 4.170 -0.000 0.000 0.296 18 I C -0.433 175.419 176.117 -0.443 0.000 1.028 18 I CA -0.665 60.463 61.300 -0.288 0.000 1.082 18 I CB 1.954 39.851 38.000 -0.171 0.000 1.264 18 I HN 0.547 nan 8.210 nan 0.000 0.429 19 N N 4.634 122.819 118.700 -0.859 0.000 2.272 19 N HA 0.620 5.360 4.740 -0.000 0.000 0.305 19 N C -1.425 173.485 175.510 -1.001 0.000 1.103 19 N CA -0.333 52.154 53.050 -0.940 0.000 0.791 19 N CB 2.649 40.148 38.487 -1.647 0.000 1.356 19 N HN 0.223 nan 8.380 nan 0.000 0.486 20 F N 0.200 119.932 119.950 -0.364 0.000 2.563 20 F HA 0.422 4.949 4.527 -0.000 0.000 0.316 20 F C 0.334 176.175 175.800 0.068 0.000 1.076 20 F CA -0.720 57.230 58.000 -0.084 0.000 0.921 20 F CB 2.168 41.144 39.000 -0.041 0.000 1.209 20 F HN 0.325 nan 8.300 nan 0.000 0.462 21 E N 2.059 122.503 120.200 0.407 0.000 2.291 21 E HA 0.261 4.611 4.350 -0.000 0.000 0.276 21 E C -1.829 174.918 176.600 0.246 0.000 0.896 21 E CA -0.636 55.969 56.400 0.341 0.000 0.774 21 E CB 1.921 31.896 29.700 0.459 0.000 1.227 21 E HN 0.742 nan 8.360 nan 0.000 0.413 22 Q N 4.983 124.886 119.800 0.171 0.000 2.490 22 Q HA 0.265 4.605 4.340 -0.000 0.000 0.255 22 Q C -0.238 175.817 176.000 0.091 0.000 0.997 22 Q CA -0.354 55.525 55.803 0.126 0.000 0.709 22 Q CB 0.939 29.741 28.738 0.107 0.000 1.255 22 Q HN 0.541 nan 8.270 nan 0.000 0.486 23 K N 1.523 121.971 120.400 0.081 0.000 2.283 23 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 23 K C -0.292 176.335 176.600 0.045 0.000 1.048 23 K CA 0.970 57.292 56.287 0.058 0.000 0.948 23 K CB 0.339 32.867 32.500 0.047 0.000 0.742 23 K HN 0.537 nan 8.250 nan 0.000 0.458 24 E N -0.459 119.768 120.200 0.045 0.000 2.292 24 E HA 0.068 4.418 4.350 -0.000 0.000 0.272 24 E C -0.101 176.519 176.600 0.032 0.000 0.881 24 E CA -0.275 56.145 56.400 0.033 0.000 0.754 24 E CB 1.983 31.700 29.700 0.028 0.000 1.201 24 E HN -0.139 nan 8.360 nan 0.000 0.425 25 S N 2.788 118.502 115.700 0.023 0.000 2.393 25 S HA -0.237 4.233 4.470 -0.000 0.000 0.234 25 S C 1.183 175.793 174.600 0.017 0.000 1.064 25 S CA 2.536 60.746 58.200 0.018 0.000 1.088 25 S CB -0.166 63.040 63.200 0.009 0.000 0.939 25 S HN 0.683 nan 8.310 nan 0.000 0.448 26 N N 0.425 119.135 118.700 0.016 0.000 2.234 26 N HA 0.264 5.004 4.740 -0.000 0.000 0.227 26 N C 0.379 175.905 175.510 0.026 0.000 1.151 26 N CA 0.322 53.380 53.050 0.013 0.000 0.865 26 N CB -0.249 38.240 38.487 0.004 0.000 1.066 26 N HN 0.381 nan 8.380 nan 0.000 0.515 27 G N 0.725 109.546 108.800 0.035 0.000 2.537 27 G HA2 0.561 4.521 3.960 -0.000 0.000 0.297 27 G HA3 0.561 4.521 3.960 -0.000 0.000 0.297 27 G C -2.802 172.135 174.900 0.061 0.000 1.310 27 G CA -1.246 43.880 45.100 0.044 0.000 1.027 27 G HN 0.081 nan 8.290 nan 0.000 0.505 28 P HA 0.380 nan 4.420 nan 0.000 0.276 28 P C -0.717 176.650 177.300 0.110 0.000 1.252 28 P CA -0.510 62.642 63.100 0.086 0.000 0.802 28 P CB 1.344 33.090 31.700 0.076 0.000 1.035 29 V N 2.060 122.059 119.914 0.141 0.000 2.417 29 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 29 V C 0.282 176.503 176.094 0.213 0.000 1.024 29 V CA -0.571 61.844 62.300 0.191 0.000 0.861 29 V CB 1.152 33.110 31.823 0.226 0.000 0.985 29 V HN 0.407 nan 8.190 nan 0.000 0.436 30 K N 3.302 123.851 120.400 0.248 0.000 2.201 30 K HA 0.648 4.968 4.320 -0.000 0.000 0.278 30 K C -0.727 176.084 176.600 0.353 0.000 1.027 30 K CA -0.413 56.041 56.287 0.279 0.000 0.909 30 K CB 2.035 34.692 32.500 0.261 0.000 1.062 30 K HN 0.549 nan 8.250 nan 0.000 0.465 31 V N 3.668 123.730 119.914 0.246 0.000 2.531 31 V HA 0.774 4.894 4.120 -0.000 0.000 0.301 31 V C -1.845 174.331 176.094 0.136 0.000 1.034 31 V CA -0.420 61.855 62.300 -0.041 0.000 0.865 31 V CB 0.540 32.212 31.823 -0.252 0.000 0.995 31 V HN 0.945 nan 8.190 nan 0.000 0.424 32 W N 4.449 125.643 121.300 -0.177 0.000 3.074 32 W HA 1.008 5.668 4.660 -0.000 0.000 0.332 32 W C -0.340 176.116 176.519 -0.105 0.000 1.253 32 W CA -0.262 57.018 57.345 -0.108 0.000 1.180 32 W CB 0.830 30.251 29.460 -0.066 0.000 1.445 32 W HN 1.411 nan 8.180 nan 0.000 0.573 33 G N 0.704 109.486 108.800 -0.029 0.000 2.356 33 G HA2 0.532 4.492 3.960 -0.000 0.000 0.266 33 G HA3 0.532 4.492 3.960 -0.000 0.000 0.266 33 G C -1.040 173.842 174.900 -0.029 0.000 1.312 33 G CA -0.134 44.907 45.100 -0.099 0.000 0.922 33 G HN 1.853 nan 8.290 nan 0.000 0.480 34 S N -1.349 114.322 115.700 -0.048 0.000 2.570 34 S HA 0.831 5.301 4.470 -0.000 0.000 0.270 34 S C -1.203 173.366 174.600 -0.051 0.000 1.149 34 S CA -0.749 57.424 58.200 -0.045 0.000 0.837 34 S CB 1.916 65.106 63.200 -0.016 0.000 1.124 34 S HN 1.142 nan 8.310 nan 0.000 0.465 35 I N 1.593 122.127 120.570 -0.060 0.000 2.582 35 I HA 0.544 4.714 4.170 -0.000 0.000 0.292 35 I C -0.465 175.621 176.117 -0.052 0.000 1.066 35 I CA -0.765 60.502 61.300 -0.056 0.000 1.053 35 I CB 2.433 40.388 38.000 -0.074 0.000 1.241 35 I HN 0.924 nan 8.210 nan 0.000 0.421 36 K N 2.684 123.058 120.400 -0.045 0.000 2.352 36 K HA 0.840 5.160 4.320 -0.000 0.000 0.240 36 K C 0.474 177.046 176.600 -0.047 0.000 1.017 36 K CA -0.442 55.821 56.287 -0.039 0.000 0.851 36 K CB 2.014 34.499 32.500 -0.025 0.000 1.261 36 K HN 0.753 nan 8.250 nan 0.000 0.451 37 G N -0.132 108.645 108.800 -0.038 0.000 2.141 37 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 37 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 37 G C -0.596 174.269 174.900 -0.058 0.000 0.982 37 G CA 0.025 45.101 45.100 -0.039 0.000 0.662 37 G HN 0.272 nan 8.290 nan 0.000 0.527 38 L N 1.815 122.994 121.223 -0.073 0.000 2.357 38 L HA 0.669 5.009 4.340 -0.000 0.000 0.273 38 L C 1.494 178.374 176.870 0.015 0.000 1.080 38 L CA -0.090 54.679 54.840 -0.118 0.000 0.803 38 L CB 1.126 43.071 42.059 -0.189 0.000 1.174 38 L HN 0.422 nan 8.230 nan 0.000 0.443 39 T N -0.536 114.087 114.554 0.115 0.000 2.913 39 T HA 0.217 4.567 4.350 -0.000 0.000 0.297 39 T C 0.207 175.035 174.700 0.213 0.000 1.029 39 T CA -0.774 61.420 62.100 0.157 0.000 1.104 39 T CB 0.467 69.436 68.868 0.169 0.000 0.964 39 T HN 0.602 nan 8.240 nan 0.000 0.532 40 E N 1.107 121.369 120.200 0.103 0.000 2.502 40 E HA 0.392 4.742 4.350 -0.000 0.000 0.261 40 E C 0.702 177.328 176.600 0.044 0.000 0.974 40 E CA 0.676 57.118 56.400 0.071 0.000 0.936 40 E CB -0.551 29.169 29.700 0.033 0.000 0.926 40 E HN 1.160 nan 8.360 nan 0.000 0.459 41 G N 2.221 111.034 108.800 0.022 0.000 2.331 41 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.479 41 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.479 41 G C -1.573 173.251 174.900 -0.127 0.000 1.262 41 G CA -0.657 44.402 45.100 -0.069 0.000 1.029 41 G HN 0.485 nan 8.290 nan 0.000 0.487 42 L N 1.831 122.930 121.223 -0.208 0.000 2.331 42 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 42 L C 0.179 176.828 176.870 -0.368 0.000 1.106 42 L CA -0.226 54.507 54.840 -0.178 0.000 0.824 42 L CB 0.774 42.772 42.059 -0.102 0.000 1.142 42 L HN 0.602 nan 8.230 nan 0.000 0.443 43 H N 2.127 121.219 119.070 0.037 0.000 2.782 43 H HA 0.344 4.900 4.556 -0.000 0.000 0.347 43 H C 0.102 175.513 175.328 0.138 0.000 1.038 43 H CA -0.735 55.362 56.048 0.082 0.000 1.255 43 H CB 1.788 31.592 29.762 0.070 0.000 1.623 43 H HN 0.724 nan 8.280 nan 0.000 0.525 44 G N 1.772 110.745 108.800 0.289 0.000 2.391 44 G HA2 0.127 4.087 3.960 -0.000 0.000 0.234 44 G HA3 0.127 4.087 3.960 -0.000 0.000 0.234 44 G C -0.874 174.330 174.900 0.507 0.000 1.284 44 G CA 0.153 45.427 45.100 0.291 0.000 0.873 44 G HN 0.373 nan 8.290 nan 0.000 0.549 45 F N 3.185 123.274 119.950 0.231 0.000 2.577 45 F HA 0.574 5.101 4.527 -0.000 0.000 0.344 45 F C 0.198 176.137 175.800 0.231 0.000 1.145 45 F CA -1.158 56.976 58.000 0.223 0.000 0.996 45 F CB 1.050 40.135 39.000 0.142 0.000 1.248 45 F HN 0.480 nan 8.300 nan 0.000 0.447 46 R N 3.399 123.989 120.500 0.151 0.000 2.836 46 R HA 0.743 5.083 4.340 -0.000 0.000 0.269 46 R C -1.728 174.621 176.300 0.081 0.000 1.010 46 R CA -1.371 54.784 56.100 0.092 0.000 0.930 46 R CB 2.450 32.865 30.300 0.192 0.000 1.218 46 R HN 0.245 nan 8.270 nan 0.000 0.473 47 V N 2.375 122.307 119.914 0.031 0.000 2.394 47 V HA 0.278 4.398 4.120 -0.000 0.000 0.282 47 V C -0.016 176.122 176.094 0.073 0.000 1.031 47 V CA -0.462 61.864 62.300 0.043 0.000 0.881 47 V CB 1.034 32.831 31.823 -0.042 0.000 0.982 47 V HN 0.587 nan 8.190 nan 0.000 0.451 48 H N 2.639 121.713 119.070 0.007 0.000 2.525 48 H HA 0.247 4.803 4.556 -0.000 0.000 0.340 48 H C 0.811 176.080 175.328 -0.099 0.000 1.168 48 H CA -0.456 55.607 56.048 0.026 0.000 1.247 48 H CB 2.321 32.111 29.762 0.046 0.000 1.568 48 H HN 0.757 nan 8.280 nan 0.000 0.536 49 E N 1.820 121.966 120.200 -0.091 0.000 2.097 49 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 49 E C -0.503 175.729 176.600 -0.614 0.000 1.000 49 E CA 1.300 57.448 56.400 -0.421 0.000 0.804 49 E CB 0.220 29.440 29.700 -0.800 0.000 0.740 49 E HN 0.246 nan 8.360 nan 0.000 0.454 50 F N -0.938 119.056 119.950 0.074 0.000 2.469 50 F HA 0.428 4.955 4.527 -0.000 0.000 0.332 50 F C 0.944 176.739 175.800 -0.008 0.000 1.103 50 F CA -0.867 57.145 58.000 0.020 0.000 0.979 50 F CB 1.804 40.823 39.000 0.031 0.000 1.137 50 F HN -0.157 nan 8.300 nan 0.000 0.463 51 G N 1.164 110.057 108.800 0.155 0.000 3.574 51 G HA2 0.065 4.025 3.960 -0.000 0.000 0.262 51 G HA3 0.065 4.025 3.960 -0.000 0.000 0.262 51 G C -0.683 174.257 174.900 0.065 0.000 1.231 51 G CA -0.132 45.003 45.100 0.058 0.000 1.608 51 G HN 0.501 nan 8.290 nan 0.000 0.628 52 D N 0.231 120.694 120.400 0.105 0.000 2.349 52 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 52 D C 0.072 176.394 176.300 0.036 0.000 1.071 52 D CA -0.511 53.523 54.000 0.057 0.000 0.832 52 D CB 0.724 41.554 40.800 0.050 0.000 1.086 52 D HN 0.228 nan 8.370 nan 0.000 0.504 53 N N 2.566 121.273 118.700 0.011 0.000 2.282 53 N HA -0.053 4.687 4.740 -0.000 0.000 0.240 53 N C 1.060 176.567 175.510 -0.006 0.000 1.182 53 N CA 0.029 53.079 53.050 -0.001 0.000 0.874 53 N CB 0.549 39.031 38.487 -0.008 0.000 1.126 53 N HN 0.413 nan 8.380 nan 0.000 0.516 54 T N -2.290 112.260 114.554 -0.006 0.000 2.803 54 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 54 T C 1.066 175.760 174.700 -0.010 0.000 1.052 54 T CA 1.000 63.093 62.100 -0.011 0.000 1.136 54 T CB -0.054 68.804 68.868 -0.017 0.000 0.864 54 T HN 0.174 nan 8.240 nan 0.000 0.467 55 A N 0.678 123.494 122.820 -0.006 0.000 3.214 55 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 55 A C 1.094 178.673 177.584 -0.008 0.000 0.969 55 A CA -0.105 51.929 52.037 -0.006 0.000 0.986 55 A CB -0.637 18.362 19.000 -0.002 0.000 1.073 55 A HN 1.166 nan 8.150 nan 0.000 0.487 56 G N -0.488 108.304 108.800 -0.013 0.000 2.601 56 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 56 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 56 G C 0.996 175.878 174.900 -0.030 0.000 1.289 56 G CA 0.052 45.139 45.100 -0.022 0.000 0.920 56 G HN 0.989 nan 8.290 nan 0.000 0.571 57 c N 0.342 118.912 118.600 -0.050 0.000 2.472 57 c HA 0.154 4.724 4.570 -0.000 0.000 0.278 57 c C 3.050 177.097 174.090 -0.072 0.000 1.447 57 c CA 1.534 57.813 56.329 -0.084 0.000 1.773 57 c CB -1.654 40.775 42.510 -0.135 0.000 1.793 57 c HN 0.827 nan 8.230 nan 0.000 0.544 58 T N 1.632 116.168 114.554 -0.030 0.000 2.746 58 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 58 T C 1.899 176.623 174.700 0.039 0.000 1.039 58 T CA 2.023 64.126 62.100 0.004 0.000 1.142 58 T CB -0.311 68.565 68.868 0.013 0.000 0.866 58 T HN 0.692 nan 8.240 nan 0.000 0.444 59 S N 1.934 117.657 115.700 0.037 0.000 2.500 59 S HA 0.067 4.537 4.470 -0.000 0.000 0.239 59 S C 2.352 177.044 174.600 0.154 0.000 0.989 59 S CA 0.592 58.835 58.200 0.071 0.000 0.951 59 S CB -0.455 62.765 63.200 0.034 0.000 0.759 59 S HN 0.576 nan 8.310 nan 0.000 0.523 60 A N 1.487 124.374 122.820 0.113 0.000 2.178 60 A HA 0.416 4.736 4.320 -0.000 0.000 0.218 60 A C 1.583 179.334 177.584 0.278 0.000 1.157 60 A CA 0.899 53.031 52.037 0.158 0.000 0.689 60 A CB -1.221 17.778 19.000 -0.001 0.000 0.787 60 A HN 1.035 nan 8.150 nan 0.000 0.465 61 G N -1.344 107.632 108.800 0.294 0.000 2.598 61 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.244 61 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.244 61 G C -2.635 172.457 174.900 0.319 0.000 1.302 61 G CA -0.285 45.016 45.100 0.335 0.000 0.903 61 G HN 0.426 nan 8.290 nan 0.000 0.575 62 P HA 0.317 nan 4.420 nan 0.000 0.274 62 P C 0.132 177.511 177.300 0.131 0.000 1.260 62 P CA 0.219 63.435 63.100 0.195 0.000 0.793 62 P CB 0.016 31.801 31.700 0.141 0.000 1.048 63 H N -1.531 117.392 119.070 -0.244 0.000 2.615 63 H HA 0.292 4.848 4.556 -0.000 0.000 0.363 63 H C -0.420 174.805 175.328 -0.173 0.000 1.148 63 H CA -0.936 54.823 56.048 -0.481 0.000 1.401 63 H CB 0.074 29.589 29.762 -0.412 0.000 1.461 63 H HN 0.195 nan 8.280 nan 0.000 0.588 64 F N 2.743 122.504 119.950 -0.314 0.000 2.543 64 F HA 0.071 4.598 4.527 -0.000 0.000 0.375 64 F C -0.094 175.432 175.800 -0.458 0.000 1.075 64 F CA -0.158 57.642 58.000 -0.334 0.000 1.225 64 F CB 0.214 39.057 39.000 -0.262 0.000 1.099 64 F HN 0.788 nan 8.300 nan 0.000 0.561 65 N N 6.946 125.044 118.700 -1.004 0.000 2.805 65 N HA 0.236 4.976 4.740 -0.000 0.000 0.216 65 N C -3.007 172.000 175.510 -0.838 0.000 1.447 65 N CA -1.214 51.250 53.050 -0.978 0.000 0.785 65 N CB 0.432 38.348 38.487 -0.952 0.000 1.458 65 N HN 0.257 nan 8.380 nan 0.000 0.547 66 P HA 0.131 nan 4.420 nan 0.000 0.271 66 P C -0.810 176.279 177.300 -0.352 0.000 1.238 66 P CA -0.315 62.455 63.100 -0.549 0.000 0.794 66 P CB 1.061 32.486 31.700 -0.458 0.000 0.959 67 L N 1.389 122.492 121.223 -0.201 0.000 2.264 67 L HA 0.285 4.625 4.340 -0.000 0.000 0.287 67 L C 1.140 177.967 176.870 -0.072 0.000 1.039 67 L CA 0.624 55.384 54.840 -0.135 0.000 0.829 67 L CB 0.571 42.571 42.059 -0.098 0.000 1.211 67 L HN 0.613 nan 8.230 nan 0.000 0.427 68 S N 1.826 117.501 115.700 -0.042 0.000 3.972 68 S HA 0.786 5.256 4.470 -0.000 0.000 0.190 68 S C -0.275 174.325 174.600 0.001 0.000 1.204 68 S CA -0.707 57.492 58.200 -0.001 0.000 1.285 68 S CB 1.246 64.474 63.200 0.048 0.000 1.849 68 S HN 0.315 nan 8.310 nan 0.000 0.762 79 R N -0.097 120.441 120.500 0.063 0.000 2.712 79 R HA 0.504 4.844 4.340 -0.000 0.000 0.272 79 R C -1.487 174.918 176.300 0.176 0.000 1.032 79 R CA -0.644 55.481 56.100 0.042 0.000 0.874 79 R CB 0.832 31.145 30.300 0.023 0.000 1.256 79 R HN 0.411 nan 8.270 nan 0.000 0.468 80 H N 1.053 120.054 119.070 -0.115 0.000 2.457 80 H HA 0.231 4.787 4.556 -0.000 0.000 0.335 80 H C 0.961 176.127 175.328 -0.271 0.000 1.115 80 H CA -1.017 54.879 56.048 -0.253 0.000 1.219 80 H CB 2.337 31.869 29.762 -0.383 0.000 1.471 80 H HN 0.340 nan 8.280 nan 0.000 0.491 81 V N 2.990 122.729 119.914 -0.293 0.000 2.250 81 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 81 V C 2.364 178.400 176.094 -0.096 0.000 1.065 81 V CA 2.443 64.571 62.300 -0.287 0.000 1.039 81 V CB -0.750 30.736 31.823 -0.561 0.000 0.647 81 V HN 1.076 nan 8.190 nan 0.000 0.446 82 G N -0.545 108.196 108.800 -0.098 0.000 2.679 82 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.212 82 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.212 82 G C 0.309 175.212 174.900 0.006 0.000 1.137 82 G CA 0.131 45.233 45.100 0.002 0.000 0.787 82 G HN 0.498 nan 8.290 nan 0.000 0.534 83 D N 0.559 120.967 120.400 0.014 0.000 2.344 83 D HA 0.189 4.829 4.640 -0.000 0.000 0.253 83 D C 1.018 177.365 176.300 0.079 0.000 1.255 83 D CA 0.038 54.077 54.000 0.066 0.000 0.894 83 D CB 1.448 42.285 40.800 0.062 0.000 1.067 83 D HN 0.094 nan 8.370 nan 0.000 0.492 84 L N 1.679 122.971 121.223 0.114 0.000 2.667 84 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 84 L C 1.510 178.520 176.870 0.233 0.000 1.138 84 L CA -0.140 54.806 54.840 0.177 0.000 0.921 84 L CB -0.139 42.041 42.059 0.202 0.000 1.180 84 L HN 0.611 nan 8.230 nan 0.000 0.487 85 G N 0.700 109.609 108.800 0.182 0.000 2.545 85 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.240 85 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.240 85 G C -0.418 174.597 174.900 0.192 0.000 1.172 85 G CA -0.447 44.744 45.100 0.153 0.000 0.949 85 G HN 0.240 nan 8.290 nan 0.000 0.574 86 N N -0.457 118.331 118.700 0.147 0.000 2.405 86 N HA 0.673 5.413 4.740 -0.000 0.000 0.285 86 N C -0.441 175.086 175.510 0.028 0.000 1.262 86 N CA 0.224 53.347 53.050 0.122 0.000 0.773 86 N CB 2.474 40.999 38.487 0.063 0.000 1.490 86 N HN 1.336 nan 8.380 nan 0.000 0.486 87 V N -2.051 117.846 119.914 -0.029 0.000 2.864 87 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 87 V C -0.202 175.877 176.094 -0.025 0.000 1.073 87 V CA -0.519 61.687 62.300 -0.156 0.000 0.956 87 V CB 1.617 33.204 31.823 -0.394 0.000 1.023 87 V HN 0.585 nan 8.190 nan 0.000 0.435 88 T N 2.888 117.422 114.554 -0.032 0.000 2.792 88 T HA 0.777 5.127 4.350 -0.000 0.000 0.280 88 T C 0.000 174.715 174.700 0.025 0.000 0.990 88 T CA 0.031 62.137 62.100 0.009 0.000 0.960 88 T CB 1.364 70.227 68.868 -0.008 0.000 0.939 88 T HN 1.334 nan 8.240 nan 0.000 0.439 89 A N 3.377 126.246 122.820 0.080 0.000 2.290 89 A HA 0.628 4.948 4.320 -0.000 0.000 0.310 89 A C 0.352 177.960 177.584 0.040 0.000 1.202 89 A CA -0.914 51.163 52.037 0.065 0.000 0.837 89 A CB 0.202 19.273 19.000 0.119 0.000 1.139 89 A HN 0.895 nan 8.150 nan 0.000 0.509 90 D N 1.598 122.009 120.400 0.020 0.000 2.356 90 D HA 0.058 4.698 4.640 -0.000 0.000 0.258 90 D C 1.178 177.488 176.300 0.017 0.000 1.279 90 D CA 0.091 54.098 54.000 0.013 0.000 1.016 90 D CB 0.352 41.155 40.800 0.005 0.000 1.107 90 D HN 0.542 nan 8.370 nan 0.000 0.544 91 K N -1.224 119.182 120.400 0.011 0.000 2.280 91 K HA -0.131 4.189 4.320 -0.000 0.000 0.202 91 K C 0.271 176.878 176.600 0.012 0.000 1.047 91 K CA 1.184 57.478 56.287 0.012 0.000 0.942 91 K CB -0.194 32.310 32.500 0.007 0.000 0.739 91 K HN 0.239 nan 8.250 nan 0.000 0.457 92 D N 0.554 120.959 120.400 0.009 0.000 2.340 92 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 92 D C 0.846 177.149 176.300 0.006 0.000 1.039 92 D CA 0.870 54.874 54.000 0.006 0.000 0.866 92 D CB 0.689 41.491 40.800 0.003 0.000 0.913 92 D HN 0.545 nan 8.370 nan 0.000 0.523 93 G N 0.578 109.386 108.800 0.013 0.000 2.148 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 93 G C 0.314 175.212 174.900 -0.004 0.000 0.981 93 G CA 0.196 45.303 45.100 0.011 0.000 0.670 93 G HN 0.288 nan 8.290 nan 0.000 0.528 94 V N 0.575 120.488 119.914 -0.002 0.000 2.427 94 V HA 0.798 4.918 4.120 -0.000 0.000 0.286 94 V C 0.545 176.630 176.094 -0.014 0.000 1.034 94 V CA -0.137 62.156 62.300 -0.013 0.000 0.893 94 V CB 1.704 33.521 31.823 -0.009 0.000 0.982 94 V HN 1.159 nan 8.190 nan 0.000 0.452 95 A N 3.239 126.040 122.820 -0.032 0.000 2.304 95 A HA 0.662 4.982 4.320 -0.000 0.000 0.314 95 A C -0.744 176.806 177.584 -0.057 0.000 1.187 95 A CA -0.522 51.488 52.037 -0.045 0.000 0.810 95 A CB 0.715 19.672 19.000 -0.072 0.000 1.183 95 A HN 0.808 nan 8.150 nan 0.000 0.487 96 D N 1.578 121.952 120.400 -0.042 0.000 2.274 96 D HA 0.472 5.112 4.640 -0.000 0.000 0.239 96 D C -0.492 175.779 176.300 -0.048 0.000 1.104 96 D CA 0.374 54.357 54.000 -0.028 0.000 0.840 96 D CB 1.365 42.161 40.800 -0.006 0.000 1.100 96 D HN 0.223 nan 8.370 nan 0.000 0.477 97 V N 2.399 122.282 119.914 -0.052 0.000 2.483 97 V HA 0.646 4.766 4.120 -0.000 0.000 0.295 97 V C -0.074 176.044 176.094 0.041 0.000 1.035 97 V CA -0.502 61.752 62.300 -0.076 0.000 0.896 97 V CB 1.636 33.342 31.823 -0.195 0.000 0.986 97 V HN 0.537 nan 8.190 nan 0.000 0.447 98 S N 5.328 121.053 115.700 0.042 0.000 2.614 98 S HA 0.696 5.166 4.470 -0.000 0.000 0.259 98 S C -1.192 173.453 174.600 0.075 0.000 1.118 98 S CA -0.363 57.897 58.200 0.100 0.000 1.065 98 S CB 0.301 63.538 63.200 0.062 0.000 1.121 98 S HN 0.561 nan 8.310 nan 0.000 0.458 99 I N 2.648 123.285 120.570 0.112 0.000 3.074 99 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 99 I C -0.619 175.573 176.117 0.125 0.000 1.153 99 I CA -0.795 60.572 61.300 0.111 0.000 0.993 99 I CB 2.504 40.593 38.000 0.148 0.000 1.237 99 I HN 0.570 nan 8.210 nan 0.000 0.443 100 E N 2.863 123.130 120.200 0.111 0.000 2.260 100 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 100 E C -1.981 174.685 176.600 0.111 0.000 0.887 100 E CA -0.513 55.953 56.400 0.110 0.000 0.777 100 E CB 1.801 31.548 29.700 0.079 0.000 1.205 100 E HN 0.527 nan 8.360 nan 0.000 0.414 101 D N 2.259 122.736 120.400 0.129 0.000 2.738 101 D HA 0.199 4.838 4.640 -0.000 0.000 0.237 101 D C -0.420 175.950 176.300 0.117 0.000 1.123 101 D CA -0.461 53.612 54.000 0.121 0.000 0.856 101 D CB 1.950 42.834 40.800 0.140 0.000 1.552 101 D HN 0.421 nan 8.370 nan 0.000 0.480 102 S N 1.216 116.977 115.700 0.101 0.000 2.663 102 S HA 0.164 4.634 4.470 -0.000 0.000 0.243 102 S C 1.147 175.816 174.600 0.116 0.000 1.009 102 S CA -0.300 57.959 58.200 0.099 0.000 0.988 102 S CB 0.578 63.823 63.200 0.076 0.000 0.896 102 S HN 0.266 nan 8.310 nan 0.000 0.502 103 V N 2.094 122.084 119.914 0.128 0.000 2.581 103 V HA 0.274 4.394 4.120 -0.000 0.000 0.240 103 V C 1.264 177.492 176.094 0.223 0.000 1.054 103 V CA 0.421 62.821 62.300 0.166 0.000 1.076 103 V CB -0.306 31.567 31.823 0.083 0.000 0.748 103 V HN 0.699 nan 8.190 nan 0.000 0.474 104 I N -0.962 119.694 120.570 0.144 0.000 3.060 104 I HA 0.474 4.644 4.170 -0.000 0.000 0.285 104 I C 0.137 176.350 176.117 0.160 0.000 1.190 104 I CA 0.542 61.928 61.300 0.143 0.000 1.363 104 I CB 0.764 38.830 38.000 0.111 0.000 1.396 104 I HN 0.150 nan 8.210 nan 0.000 0.607 105 S N 2.517 118.294 115.700 0.129 0.000 2.607 105 S HA 0.535 5.005 4.470 -0.000 0.000 0.273 105 S C -0.073 174.532 174.600 0.008 0.000 1.148 105 S CA -0.881 57.372 58.200 0.087 0.000 0.833 105 S CB 1.642 64.903 63.200 0.101 0.000 1.130 105 S HN 0.700 nan 8.310 nan 0.000 0.470 106 L N 2.375 123.598 121.223 -0.000 0.000 2.653 106 L HA 0.352 4.692 4.340 -0.000 0.000 0.231 106 L C 0.296 177.145 176.870 -0.035 0.000 1.153 106 L CA 0.005 54.816 54.840 -0.049 0.000 0.933 106 L CB -0.130 41.915 42.059 -0.024 0.000 1.175 106 L HN 0.698 nan 8.230 nan 0.000 0.473 107 S N -2.071 113.623 115.700 -0.010 0.000 2.611 107 S HA 0.786 5.256 4.470 -0.000 0.000 0.268 107 S C -0.105 174.498 174.600 0.006 0.000 1.156 107 S CA -0.206 57.990 58.200 -0.008 0.000 0.817 107 S CB 1.934 65.132 63.200 -0.003 0.000 1.122 107 S HN 0.309 nan 8.310 nan 0.000 0.466 108 G N 1.280 110.081 108.800 0.002 0.000 2.642 108 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 108 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 108 G C -0.087 174.832 174.900 0.032 0.000 1.338 108 G CA 0.453 45.554 45.100 0.001 0.000 0.883 108 G HN 0.823 nan 8.290 nan 0.000 0.570 109 D N -0.223 120.186 120.400 0.015 0.000 2.263 109 D HA -0.033 4.607 4.640 -0.000 0.000 0.208 109 D C 1.621 178.108 176.300 0.311 0.000 0.971 109 D CA 1.585 55.640 54.000 0.092 0.000 0.867 109 D CB -0.172 40.633 40.800 0.010 0.000 0.929 109 D HN 0.661 nan 8.370 nan 0.000 0.492 110 H N -0.906 118.230 119.070 0.110 0.000 2.505 110 H HA 0.186 4.742 4.556 -0.000 0.000 0.289 110 H C 0.374 175.770 175.328 0.113 0.000 1.052 110 H CA -0.815 55.354 56.048 0.202 0.000 1.156 110 H CB 0.415 30.255 29.762 0.129 0.000 1.507 110 H HN 0.011 nan 8.280 nan 0.000 0.548 111 C N 2.558 121.934 119.300 0.127 0.000 2.590 111 C HA -0.008 4.452 4.460 -0.000 0.000 0.411 111 C C 1.978 176.823 174.990 -0.243 0.000 1.420 111 C CA -0.105 58.887 59.018 -0.044 0.000 1.643 111 C CB -1.500 26.210 27.740 -0.049 0.000 2.528 111 C HN 0.684 nan 8.230 nan 0.000 0.606 112 I N 4.389 124.779 120.570 -0.299 0.000 3.956 112 I HA 0.376 4.546 4.170 -0.000 0.000 0.333 112 I C 0.478 176.355 176.117 -0.400 0.000 1.302 112 I CA -0.158 60.864 61.300 -0.463 0.000 1.122 112 I CB -0.346 37.406 38.000 -0.413 0.000 1.013 112 I HN 0.470 nan 8.210 nan 0.000 0.405 113 I N 3.315 123.702 120.570 -0.304 0.000 2.556 113 I HA 0.259 4.429 4.170 -0.000 0.000 0.284 113 I C 1.423 177.421 176.117 -0.198 0.000 1.114 113 I CA 1.135 62.287 61.300 -0.247 0.000 1.418 113 I CB 0.862 38.756 38.000 -0.178 0.000 1.394 113 I HN 0.532 nan 8.210 nan 0.000 0.552 114 G N 5.076 113.776 108.800 -0.166 0.000 2.175 114 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 114 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 114 G C 0.401 175.232 174.900 -0.115 0.000 0.982 114 G CA -0.376 44.657 45.100 -0.113 0.000 0.641 114 G HN 0.572 nan 8.290 nan 0.000 0.527 115 R N -0.387 120.001 120.500 -0.187 0.000 2.719 115 R HA 0.719 5.059 4.340 -0.000 0.000 0.233 115 R C -0.456 175.768 176.300 -0.127 0.000 1.257 115 R CA -0.284 55.703 56.100 -0.187 0.000 1.109 115 R CB 0.745 30.827 30.300 -0.363 0.000 1.447 115 R HN 0.114 nan 8.270 nan 0.000 0.537 116 T N 1.380 115.888 114.554 -0.076 0.000 2.855 116 T HA 0.354 4.704 4.350 -0.000 0.000 0.281 116 T C -1.108 173.585 174.700 -0.012 0.000 1.007 116 T CA -0.601 61.478 62.100 -0.036 0.000 1.009 116 T CB 1.262 70.124 68.868 -0.010 0.000 0.983 116 T HN 0.152 nan 8.240 nan 0.000 0.455 117 L N 4.708 125.918 121.223 -0.023 0.000 2.295 117 L HA 0.756 5.096 4.340 -0.000 0.000 0.285 117 L C -1.087 175.764 176.870 -0.032 0.000 1.035 117 L CA -0.279 54.545 54.840 -0.028 0.000 0.806 117 L CB 0.992 43.050 42.059 -0.002 0.000 1.214 117 L HN 0.431 nan 8.230 nan 0.000 0.426 118 V N 5.249 125.154 119.914 -0.016 0.000 2.735 118 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 118 V C -0.744 175.362 176.094 0.020 0.000 1.061 118 V CA -0.840 61.401 62.300 -0.098 0.000 0.913 118 V CB 1.997 33.603 31.823 -0.361 0.000 1.005 118 V HN 0.559 nan 8.190 nan 0.000 0.428 119 V N 4.302 124.214 119.914 -0.003 0.000 2.417 119 V HA 0.551 4.671 4.120 -0.000 0.000 0.291 119 V C -0.346 175.733 176.094 -0.024 0.000 1.024 119 V CA -0.209 62.187 62.300 0.161 0.000 0.861 119 V CB 1.156 33.073 31.823 0.157 0.000 0.985 119 V HN 0.922 nan 8.190 nan 0.000 0.436 120 H N 3.953 123.131 119.070 0.179 0.000 2.488 120 H HA 0.250 4.806 4.556 -0.000 0.000 0.347 120 H C 0.739 176.195 175.328 0.213 0.000 1.174 120 H CA 0.247 56.388 56.048 0.155 0.000 1.307 120 H CB 1.967 31.824 29.762 0.158 0.000 1.517 120 H HN 0.858 nan 8.280 nan 0.000 0.554 121 E N 1.979 122.348 120.200 0.283 0.000 2.085 121 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 121 E C -0.312 176.488 176.600 0.334 0.000 0.994 121 E CA 1.192 57.755 56.400 0.272 0.000 0.801 121 E CB 0.325 30.120 29.700 0.158 0.000 0.743 121 E HN 0.439 nan 8.360 nan 0.000 0.453 122 K N -0.130 120.402 120.400 0.220 0.000 2.185 122 K HA 0.530 4.850 4.320 -0.000 0.000 0.240 122 K C -0.561 176.072 176.600 0.054 0.000 0.983 122 K CA -0.507 55.831 56.287 0.085 0.000 0.873 122 K CB 1.748 34.276 32.500 0.047 0.000 1.118 122 K HN 0.108 nan 8.250 nan 0.000 0.441 123 A N 0.879 123.675 122.820 -0.039 0.000 2.346 123 A HA 0.040 4.360 4.320 -0.000 0.000 0.252 123 A C -0.338 177.241 177.584 -0.009 0.000 1.089 123 A CA 0.044 52.062 52.037 -0.032 0.000 0.797 123 A CB 0.190 19.150 19.000 -0.068 0.000 1.047 123 A HN 0.773 nan 8.150 nan 0.000 0.494 124 D N 1.062 121.463 120.400 0.003 0.000 2.472 124 D HA 0.296 4.936 4.640 -0.000 0.000 0.234 124 D C -1.156 175.139 176.300 -0.009 0.000 1.088 124 D CA -0.470 53.525 54.000 -0.009 0.000 0.882 124 D CB 0.387 41.196 40.800 0.015 0.000 1.037 124 D HN 0.548 nan 8.370 nan 0.000 0.520 125 D N 1.778 122.166 120.400 -0.021 0.000 2.348 125 D HA 0.060 4.700 4.640 -0.000 0.000 0.253 125 D C 0.772 177.060 176.300 -0.019 0.000 1.161 125 D CA -0.546 53.443 54.000 -0.018 0.000 0.876 125 D CB 1.005 41.792 40.800 -0.022 0.000 1.160 125 D HN 0.168 nan 8.370 nan 0.000 0.459 126 L N 2.859 124.075 121.223 -0.012 0.000 2.855 126 L HA 0.261 4.601 4.340 -0.000 0.000 0.257 126 L C 2.000 178.858 176.870 -0.021 0.000 1.206 126 L CA 0.735 55.566 54.840 -0.014 0.000 1.042 126 L CB -1.076 40.981 42.059 -0.003 0.000 1.321 126 L HN 0.940 nan 8.230 nan 0.000 0.417 127 G N -1.243 107.542 108.800 -0.025 0.000 2.234 127 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 127 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 127 G C 0.934 175.823 174.900 -0.018 0.000 0.987 127 G CA 0.049 45.133 45.100 -0.025 0.000 0.625 127 G HN 0.309 nan 8.290 nan 0.000 0.532 128 K N 1.075 121.467 120.400 -0.014 0.000 2.814 128 K HA 0.417 4.737 4.320 -0.000 0.000 0.213 128 K C 1.701 178.294 176.600 -0.011 0.000 1.113 128 K CA 0.288 56.569 56.287 -0.011 0.000 1.145 128 K CB 0.435 32.931 32.500 -0.007 0.000 0.948 128 K HN 0.369 nan 8.250 nan 0.000 0.464 129 G N 0.222 109.014 108.800 -0.013 0.000 2.813 129 G HA2 0.084 4.044 3.960 -0.000 0.000 0.209 129 G HA3 0.084 4.044 3.960 -0.000 0.000 0.209 129 G C 1.022 175.914 174.900 -0.012 0.000 1.150 129 G CA 0.466 45.558 45.100 -0.014 0.000 0.785 129 G HN 0.457 nan 8.290 nan 0.000 0.535 130 G N -0.256 108.538 108.800 -0.011 0.000 2.175 130 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 130 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 130 G C 0.136 175.030 174.900 -0.009 0.000 0.982 130 G CA 0.487 45.581 45.100 -0.010 0.000 0.641 130 G HN 1.088 nan 8.290 nan 0.000 0.527 143 R N 1.385 121.876 120.500 -0.014 0.000 2.210 143 R HA 0.401 4.741 4.340 -0.000 0.000 0.338 143 R C 0.834 177.064 176.300 -0.117 0.000 1.062 143 R CA -0.414 55.581 56.100 -0.175 0.000 0.902 143 R CB 0.234 30.401 30.300 -0.221 0.000 1.050 143 R HN 0.589 nan 8.270 nan 0.000 0.461 144 L N 1.536 122.692 121.223 -0.111 0.000 2.072 144 L HA 0.084 4.424 4.340 -0.000 0.000 0.205 144 L C 0.921 177.742 176.870 -0.081 0.000 1.079 144 L CA 0.896 55.690 54.840 -0.077 0.000 0.752 144 L CB -0.114 41.896 42.059 -0.082 0.000 0.906 144 L HN 0.638 nan 8.230 nan 0.000 0.436 145 A N -1.402 121.359 122.820 -0.097 0.000 2.612 145 A HA 0.603 4.923 4.320 -0.000 0.000 0.293 145 A C -1.156 176.379 177.584 -0.082 0.000 1.075 145 A CA -0.446 51.547 52.037 -0.073 0.000 0.680 145 A CB 1.268 20.238 19.000 -0.050 0.000 1.279 145 A HN 0.289 nan 8.150 nan 0.000 0.411 146 c N -1.206 117.356 118.600 -0.063 0.000 3.295 146 c HA 1.057 5.627 4.570 -0.000 0.000 0.341 146 c C 0.063 174.133 174.090 -0.033 0.000 1.418 146 c CA -0.116 56.177 56.329 -0.060 0.000 1.240 146 c CB 1.182 43.629 42.510 -0.105 0.000 1.562 146 c HN 2.558 nan 8.230 nan 0.000 0.457 147 G N -0.260 108.526 108.800 -0.024 0.000 2.632 147 G HA2 0.612 4.572 3.960 -0.000 0.000 0.292 147 G HA3 0.612 4.572 3.960 -0.000 0.000 0.292 147 G C -1.670 173.219 174.900 -0.018 0.000 1.465 147 G CA -0.428 44.663 45.100 -0.015 0.000 0.824 147 G HN 1.276 nan 8.290 nan 0.000 0.509 148 V N 1.164 121.065 119.914 -0.022 0.000 2.649 148 V HA 0.337 4.457 4.120 -0.000 0.000 0.292 148 V C 0.522 176.587 176.094 -0.048 0.000 1.055 148 V CA -0.373 61.905 62.300 -0.036 0.000 1.023 148 V CB 1.452 33.256 31.823 -0.031 0.000 0.992 148 V HN 0.549 nan 8.190 nan 0.000 0.480 149 I N 4.096 124.610 120.570 -0.094 0.000 2.322 149 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 149 I C 0.939 176.976 176.117 -0.133 0.000 1.060 149 I CA 0.405 61.621 61.300 -0.140 0.000 1.309 149 I CB 0.601 38.418 38.000 -0.304 0.000 1.415 149 I HN 0.743 nan 8.210 nan 0.000 0.492 150 G N 6.558 115.309 108.800 -0.082 0.000 2.471 150 G HA2 0.648 4.608 3.960 -0.000 0.000 0.332 150 G HA3 0.648 4.608 3.960 -0.000 0.000 0.332 150 G C -0.295 174.569 174.900 -0.059 0.000 1.176 150 G CA -0.824 44.236 45.100 -0.066 0.000 0.949 150 G HN 0.472 nan 8.290 nan 0.000 0.488 151 I N 1.245 121.786 120.570 -0.049 0.000 2.598 151 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 151 I C 0.948 177.059 176.117 -0.010 0.000 1.140 151 I CA 0.098 61.379 61.300 -0.032 0.000 1.420 151 I CB 0.877 38.861 38.000 -0.026 0.000 1.387 151 I HN 0.474 nan 8.210 nan 0.000 0.553 152 A N 6.485 129.309 122.820 0.007 0.000 2.299 152 A HA 0.469 4.789 4.320 -0.000 0.000 0.332 152 A C -0.256 177.345 177.584 0.028 0.000 1.131 152 A CA -0.557 51.491 52.037 0.020 0.000 0.844 152 A CB 1.307 20.325 19.000 0.030 0.000 1.251 152 A HN 0.736 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481