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_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEXXXXXXXX GSRLAcGVIG 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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 1.689 116.278 114.554 0.058 0.000 2.899 2 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 2 T C 0.145 174.898 174.700 0.089 0.000 1.033 2 T CA 0.105 62.240 62.100 0.058 0.000 1.084 2 T CB 0.903 69.795 68.868 0.040 0.000 0.979 2 T HN 0.576 nan 8.240 nan 0.000 0.532 3 K N 0.249 120.700 120.400 0.086 0.000 2.443 3 K HA 0.808 5.128 4.320 -0.000 0.000 0.251 3 K C -1.002 175.650 176.600 0.087 0.000 0.972 3 K CA -1.038 55.321 56.287 0.121 0.000 0.833 3 K CB 2.543 35.118 32.500 0.126 0.000 1.317 3 K HN 0.693 nan 8.250 nan 0.000 0.441 4 A N 0.619 123.512 122.820 0.122 0.000 2.609 4 A HA 0.797 5.117 4.320 -0.000 0.000 0.291 4 A C -1.792 175.898 177.584 0.176 0.000 1.096 4 A CA -0.690 51.391 52.037 0.074 0.000 0.684 4 A CB 1.947 20.900 19.000 -0.078 0.000 1.282 4 A HN 0.405 nan 8.150 nan 0.000 0.412 5 V N -0.872 119.115 119.914 0.122 0.000 3.188 5 V HA 0.782 4.902 4.120 -0.000 0.000 0.305 5 V C -1.491 174.673 176.094 0.118 0.000 1.232 5 V CA -0.127 62.244 62.300 0.119 0.000 1.043 5 V CB 1.939 33.770 31.823 0.012 0.000 1.068 5 V HN 1.979 nan 8.190 nan 0.000 0.439 6 C N 3.821 123.186 119.300 0.108 0.000 2.811 6 C HA 0.752 5.212 4.460 -0.000 0.000 0.352 6 C C -1.128 173.884 174.990 0.036 0.000 1.098 6 C CA -0.307 58.763 59.018 0.086 0.000 1.295 6 C CB 0.794 28.640 27.740 0.177 0.000 1.758 6 C HN 0.865 nan 8.230 nan 0.000 0.488 7 V N 7.137 127.060 119.914 0.016 0.000 2.370 7 V HA 0.430 4.550 4.120 -0.000 0.000 0.279 7 V C -0.284 175.813 176.094 0.005 0.000 1.029 7 V CA -0.488 61.814 62.300 0.003 0.000 0.870 7 V CB 1.278 33.098 31.823 -0.004 0.000 0.984 7 V HN 0.677 nan 8.190 nan 0.000 0.451 8 L N 5.854 127.082 121.223 0.008 0.000 2.292 8 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 8 L C 0.111 176.975 176.870 -0.011 0.000 1.065 8 L CA 0.148 54.991 54.840 0.005 0.000 0.806 8 L CB 0.951 43.023 42.059 0.022 0.000 1.175 8 L HN 0.668 nan 8.230 nan 0.000 0.431 9 K N 1.007 121.394 120.400 -0.020 0.000 2.533 9 K HA 0.812 5.132 4.320 -0.000 0.000 0.272 9 K C -0.461 176.118 176.600 -0.035 0.000 0.985 9 K CA -0.796 55.476 56.287 -0.025 0.000 0.876 9 K CB 2.945 35.433 32.500 -0.021 0.000 1.452 9 K HN 0.768 nan 8.250 nan 0.000 0.439 10 G N -0.262 108.517 108.800 -0.034 0.000 2.706 10 G HA2 0.153 4.113 3.960 -0.000 0.000 0.307 10 G HA3 0.153 4.113 3.960 -0.000 0.000 0.307 10 G C -0.731 174.150 174.900 -0.031 0.000 1.307 10 G CA -0.462 44.614 45.100 -0.039 0.000 0.790 10 G HN 0.508 nan 8.290 nan 0.000 0.503 11 D N -0.240 120.142 120.400 -0.029 0.000 2.277 11 D HA 0.103 4.743 4.640 -0.000 0.000 0.208 11 D C 1.593 177.881 176.300 -0.020 0.000 0.962 11 D CA 1.140 55.127 54.000 -0.022 0.000 0.865 11 D CB 0.348 41.136 40.800 -0.019 0.000 0.939 11 D HN 0.432 nan 8.370 nan 0.000 0.510 12 G N 1.122 109.907 108.800 -0.024 0.000 2.641 12 G HA2 0.265 4.225 3.960 -0.000 0.000 0.239 12 G HA3 0.265 4.225 3.960 -0.000 0.000 0.239 12 G C -1.566 173.320 174.900 -0.024 0.000 1.402 12 G CA -0.464 44.623 45.100 -0.022 0.000 1.046 12 G HN -0.065 nan 8.290 nan 0.000 0.565 13 P HA 0.129 nan 4.420 nan 0.000 0.251 13 P C 0.216 177.496 177.300 -0.033 0.000 1.223 13 P CA -0.029 63.056 63.100 -0.025 0.000 0.796 13 P CB 0.305 31.993 31.700 -0.020 0.000 1.068 14 V N 2.894 122.781 119.914 -0.045 0.000 2.529 14 V HA 0.077 4.197 4.120 -0.000 0.000 0.292 14 V C 0.527 176.595 176.094 -0.043 0.000 1.028 14 V CA 0.598 62.864 62.300 -0.058 0.000 1.074 14 V CB -0.226 31.547 31.823 -0.082 0.000 0.958 14 V HN 0.354 nan 8.190 nan 0.000 0.481 15 Q N 3.878 123.656 119.800 -0.038 0.000 2.527 15 Q HA 0.808 5.148 4.340 -0.000 0.000 0.280 15 Q C -0.573 175.413 176.000 -0.023 0.000 0.977 15 Q CA -0.733 55.054 55.803 -0.026 0.000 0.837 15 Q CB 2.446 31.171 28.738 -0.022 0.000 1.454 15 Q HN 0.832 nan 8.270 nan 0.000 0.387 16 G N 0.558 109.349 108.800 -0.016 0.000 2.430 16 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 16 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 16 G C -1.837 173.053 174.900 -0.017 0.000 1.330 16 G CA -0.818 44.271 45.100 -0.018 0.000 0.813 16 G HN 0.568 nan 8.290 nan 0.000 0.487 17 I N 0.767 121.317 120.570 -0.034 0.000 2.534 17 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 17 I C -0.942 175.104 176.117 -0.117 0.000 1.077 17 I CA -0.802 60.464 61.300 -0.057 0.000 1.051 17 I CB 1.988 39.952 38.000 -0.060 0.000 1.234 17 I HN 0.184 nan 8.210 nan 0.000 0.425 18 I N 5.275 125.763 120.570 -0.136 0.000 2.646 18 I HA 0.461 4.631 4.170 -0.000 0.000 0.299 18 I C -0.402 175.432 176.117 -0.471 0.000 1.036 18 I CA -0.674 60.449 61.300 -0.296 0.000 1.074 18 I CB 1.952 39.854 38.000 -0.164 0.000 1.258 18 I HN 0.549 nan 8.210 nan 0.000 0.430 19 N N 4.369 122.523 118.700 -0.910 0.000 2.292 19 N HA 0.622 5.362 4.740 -0.000 0.000 0.303 19 N C -1.469 173.394 175.510 -1.079 0.000 1.140 19 N CA -0.336 52.112 53.050 -1.004 0.000 0.788 19 N CB 2.661 40.101 38.487 -1.745 0.000 1.361 19 N HN 0.221 nan 8.380 nan 0.000 0.489 20 F N 0.218 119.954 119.950 -0.358 0.000 2.551 20 F HA 0.408 4.935 4.527 -0.000 0.000 0.316 20 F C 0.319 176.166 175.800 0.079 0.000 1.089 20 F CA -0.716 57.240 58.000 -0.073 0.000 0.915 20 F CB 2.159 41.139 39.000 -0.032 0.000 1.186 20 F HN 0.323 nan 8.300 nan 0.000 0.456 21 E N 2.213 122.656 120.200 0.405 0.000 2.291 21 E HA 0.283 4.633 4.350 -0.000 0.000 0.276 21 E C -1.803 174.945 176.600 0.247 0.000 0.896 21 E CA -0.650 55.956 56.400 0.343 0.000 0.774 21 E CB 1.947 31.917 29.700 0.450 0.000 1.227 21 E HN 0.743 nan 8.360 nan 0.000 0.413 22 Q N 4.906 124.811 119.800 0.175 0.000 2.490 22 Q HA 0.262 4.602 4.340 -0.000 0.000 0.255 22 Q C -0.246 175.811 176.000 0.095 0.000 0.997 22 Q CA -0.356 55.525 55.803 0.130 0.000 0.709 22 Q CB 0.964 29.770 28.738 0.115 0.000 1.255 22 Q HN 0.540 nan 8.270 nan 0.000 0.486 23 K N 1.573 122.022 120.400 0.082 0.000 2.362 23 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 23 K C -0.316 176.312 176.600 0.047 0.000 1.046 23 K CA 0.943 57.266 56.287 0.060 0.000 0.952 23 K CB 0.358 32.887 32.500 0.047 0.000 0.753 23 K HN 0.537 nan 8.250 nan 0.000 0.466 24 E N -0.457 119.771 120.200 0.047 0.000 2.292 24 E HA 0.064 4.414 4.350 -0.000 0.000 0.272 24 E C -0.109 176.512 176.600 0.035 0.000 0.881 24 E CA -0.268 56.153 56.400 0.035 0.000 0.754 24 E CB 1.984 31.701 29.700 0.029 0.000 1.201 24 E HN -0.138 nan 8.360 nan 0.000 0.425 25 S N 2.876 118.592 115.700 0.026 0.000 2.393 25 S HA -0.243 4.227 4.470 -0.000 0.000 0.234 25 S C 1.189 175.800 174.600 0.019 0.000 1.064 25 S CA 2.568 60.781 58.200 0.021 0.000 1.088 25 S CB -0.175 63.032 63.200 0.012 0.000 0.939 25 S HN 0.689 nan 8.310 nan 0.000 0.448 26 N N 0.498 119.208 118.700 0.016 0.000 2.238 26 N HA 0.268 5.008 4.740 -0.000 0.000 0.222 26 N C 0.393 175.917 175.510 0.023 0.000 1.133 26 N CA 0.343 53.400 53.050 0.012 0.000 0.854 26 N CB -0.251 38.238 38.487 0.002 0.000 1.041 26 N HN 0.396 nan 8.380 nan 0.000 0.510 27 G N 0.698 109.518 108.800 0.034 0.000 2.557 27 G HA2 0.569 4.529 3.960 -0.000 0.000 0.302 27 G HA3 0.569 4.529 3.960 -0.000 0.000 0.302 27 G C -2.798 172.138 174.900 0.059 0.000 1.311 27 G CA -1.285 43.841 45.100 0.042 0.000 1.030 27 G HN 0.077 nan 8.290 nan 0.000 0.509 28 P HA 0.379 nan 4.420 nan 0.000 0.276 28 P C -0.728 176.638 177.300 0.110 0.000 1.252 28 P CA -0.499 62.652 63.100 0.084 0.000 0.802 28 P CB 1.293 33.037 31.700 0.073 0.000 1.035 29 V N 1.948 121.946 119.914 0.140 0.000 2.417 29 V HA 0.282 4.402 4.120 -0.000 0.000 0.291 29 V C 0.268 176.486 176.094 0.207 0.000 1.024 29 V CA -0.573 61.841 62.300 0.190 0.000 0.861 29 V CB 1.178 33.140 31.823 0.232 0.000 0.985 29 V HN 0.406 nan 8.190 nan 0.000 0.436 30 K N 3.276 123.819 120.400 0.239 0.000 2.201 30 K HA 0.653 4.973 4.320 -0.000 0.000 0.278 30 K C -0.745 176.059 176.600 0.340 0.000 1.027 30 K CA -0.410 56.037 56.287 0.266 0.000 0.909 30 K CB 2.047 34.695 32.500 0.246 0.000 1.062 30 K HN 0.542 nan 8.250 nan 0.000 0.465 31 V N 3.793 123.852 119.914 0.242 0.000 2.531 31 V HA 0.779 4.899 4.120 -0.000 0.000 0.301 31 V C -1.892 174.294 176.094 0.152 0.000 1.034 31 V CA -0.419 61.862 62.300 -0.031 0.000 0.865 31 V CB 0.598 32.273 31.823 -0.245 0.000 0.995 31 V HN 0.945 nan 8.190 nan 0.000 0.424 32 W N 4.489 125.682 121.300 -0.178 0.000 3.074 32 W HA 1.000 5.660 4.660 -0.000 0.000 0.332 32 W C -0.377 176.079 176.519 -0.105 0.000 1.253 32 W CA -0.230 57.050 57.345 -0.108 0.000 1.180 32 W CB 0.802 30.221 29.460 -0.068 0.000 1.445 32 W HN 1.400 nan 8.180 nan 0.000 0.573 33 G N 0.746 109.534 108.800 -0.019 0.000 2.356 33 G HA2 0.541 4.501 3.960 -0.000 0.000 0.266 33 G HA3 0.541 4.501 3.960 -0.000 0.000 0.266 33 G C -1.047 173.839 174.900 -0.023 0.000 1.312 33 G CA -0.140 44.904 45.100 -0.093 0.000 0.922 33 G HN 1.823 nan 8.290 nan 0.000 0.480 34 S N -1.361 114.312 115.700 -0.044 0.000 2.570 34 S HA 0.832 5.302 4.470 -0.000 0.000 0.270 34 S C -1.212 173.358 174.600 -0.050 0.000 1.149 34 S CA -0.769 57.406 58.200 -0.042 0.000 0.837 34 S CB 1.942 65.134 63.200 -0.013 0.000 1.124 34 S HN 1.119 nan 8.310 nan 0.000 0.465 35 I N 1.563 122.098 120.570 -0.058 0.000 2.582 35 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 35 I C -0.437 175.650 176.117 -0.050 0.000 1.066 35 I CA -0.744 60.524 61.300 -0.054 0.000 1.053 35 I CB 2.403 40.360 38.000 -0.072 0.000 1.241 35 I HN 0.918 nan 8.210 nan 0.000 0.421 36 K N 2.776 123.151 120.400 -0.042 0.000 2.346 36 K HA 0.839 5.159 4.320 -0.000 0.000 0.238 36 K C 0.509 177.082 176.600 -0.045 0.000 1.039 36 K CA -0.447 55.818 56.287 -0.037 0.000 0.861 36 K CB 1.947 34.432 32.500 -0.023 0.000 1.278 36 K HN 0.742 nan 8.250 nan 0.000 0.460 37 G N -0.161 108.617 108.800 -0.037 0.000 2.143 37 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.249 37 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.249 37 G C -0.578 174.288 174.900 -0.058 0.000 0.981 37 G CA 0.062 45.139 45.100 -0.039 0.000 0.665 37 G HN 0.265 nan 8.290 nan 0.000 0.528 38 L N 1.665 122.845 121.223 -0.071 0.000 2.379 38 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 38 L C 1.492 178.370 176.870 0.014 0.000 1.084 38 L CA -0.100 54.671 54.840 -0.115 0.000 0.802 38 L CB 1.145 43.098 42.059 -0.176 0.000 1.175 38 L HN 0.416 nan 8.230 nan 0.000 0.448 39 T N -0.787 113.832 114.554 0.108 0.000 2.913 39 T HA 0.235 4.585 4.350 -0.000 0.000 0.297 39 T C 0.178 175.006 174.700 0.212 0.000 1.029 39 T CA -0.787 61.405 62.100 0.154 0.000 1.104 39 T CB 0.497 69.465 68.868 0.167 0.000 0.964 39 T HN 0.593 nan 8.240 nan 0.000 0.532 40 E N 0.970 121.232 120.200 0.104 0.000 2.465 40 E HA 0.399 4.749 4.350 -0.000 0.000 0.260 40 E C 0.681 177.307 176.600 0.043 0.000 0.980 40 E CA 0.635 57.077 56.400 0.070 0.000 0.927 40 E CB -0.579 29.141 29.700 0.033 0.000 0.934 40 E HN 1.142 nan 8.360 nan 0.000 0.459 41 G N 2.321 111.131 108.800 0.017 0.000 2.316 41 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.349 41 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.349 41 G C -1.622 173.187 174.900 -0.151 0.000 1.274 41 G CA -0.695 44.358 45.100 -0.078 0.000 1.018 41 G HN 0.472 nan 8.290 nan 0.000 0.486 42 L N 1.824 122.911 121.223 -0.228 0.000 2.349 42 L HA 0.626 4.966 4.340 -0.000 0.000 0.275 42 L C 0.105 176.721 176.870 -0.424 0.000 1.115 42 L CA -0.347 54.371 54.840 -0.203 0.000 0.820 42 L CB 0.817 42.811 42.059 -0.109 0.000 1.135 42 L HN 0.599 nan 8.230 nan 0.000 0.445 43 H N 2.018 121.112 119.070 0.040 0.000 2.782 43 H HA 0.356 4.912 4.556 -0.000 0.000 0.347 43 H C 0.108 175.521 175.328 0.143 0.000 1.038 43 H CA -0.756 55.343 56.048 0.086 0.000 1.255 43 H CB 1.806 31.613 29.762 0.074 0.000 1.623 43 H HN 0.720 nan 8.280 nan 0.000 0.525 44 G N 1.787 110.762 108.800 0.292 0.000 2.353 44 G HA2 0.140 4.100 3.960 -0.000 0.000 0.239 44 G HA3 0.140 4.100 3.960 -0.000 0.000 0.239 44 G C -0.890 174.311 174.900 0.500 0.000 1.295 44 G CA 0.137 45.409 45.100 0.286 0.000 0.884 44 G HN 0.365 nan 8.290 nan 0.000 0.537 45 F N 3.153 123.237 119.950 0.224 0.000 2.577 45 F HA 0.586 5.113 4.527 -0.000 0.000 0.344 45 F C 0.212 176.145 175.800 0.222 0.000 1.145 45 F CA -1.176 56.957 58.000 0.221 0.000 0.996 45 F CB 1.123 40.207 39.000 0.140 0.000 1.248 45 F HN 0.479 nan 8.300 nan 0.000 0.447 46 R N 3.492 124.074 120.500 0.137 0.000 2.836 46 R HA 0.733 5.073 4.340 -0.000 0.000 0.269 46 R C -1.739 174.610 176.300 0.082 0.000 1.010 46 R CA -1.354 54.793 56.100 0.079 0.000 0.930 46 R CB 2.430 32.829 30.300 0.166 0.000 1.218 46 R HN 0.257 nan 8.270 nan 0.000 0.473 47 V N 2.357 122.293 119.914 0.038 0.000 2.394 47 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 47 V C 0.028 176.185 176.094 0.106 0.000 1.031 47 V CA -0.458 61.882 62.300 0.067 0.000 0.881 47 V CB 1.042 32.870 31.823 0.008 0.000 0.982 47 V HN 0.588 nan 8.190 nan 0.000 0.451 48 H N 2.563 121.646 119.070 0.021 0.000 2.525 48 H HA 0.254 4.810 4.556 -0.000 0.000 0.340 48 H C 0.798 176.065 175.328 -0.103 0.000 1.168 48 H CA -0.482 55.584 56.048 0.030 0.000 1.247 48 H CB 2.308 32.088 29.762 0.029 0.000 1.568 48 H HN 0.750 nan 8.280 nan 0.000 0.536 49 E N 1.677 121.815 120.200 -0.103 0.000 2.130 49 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 49 E C -0.509 175.706 176.600 -0.643 0.000 0.998 49 E CA 1.260 57.384 56.400 -0.460 0.000 0.806 49 E CB 0.233 29.455 29.700 -0.797 0.000 0.738 49 E HN 0.240 nan 8.360 nan 0.000 0.459 50 F N -0.988 118.991 119.950 0.047 0.000 2.469 50 F HA 0.425 4.952 4.527 -0.000 0.000 0.332 50 F C 0.936 176.721 175.800 -0.024 0.000 1.103 50 F CA -0.898 57.102 58.000 -0.000 0.000 0.979 50 F CB 1.809 40.818 39.000 0.015 0.000 1.137 50 F HN -0.170 nan 8.300 nan 0.000 0.463 51 G N 1.117 110.003 108.800 0.143 0.000 3.574 51 G HA2 0.058 4.017 3.960 -0.000 0.000 0.262 51 G HA3 0.058 4.017 3.960 -0.000 0.000 0.262 51 G C -0.657 174.277 174.900 0.058 0.000 1.231 51 G CA -0.126 45.003 45.100 0.048 0.000 1.608 51 G HN 0.499 nan 8.290 nan 0.000 0.628 52 D N 0.234 120.692 120.400 0.097 0.000 2.349 52 D HA 0.120 4.760 4.640 -0.000 0.000 0.232 52 D C 0.054 176.370 176.300 0.027 0.000 1.071 52 D CA -0.502 53.526 54.000 0.048 0.000 0.832 52 D CB 0.715 41.537 40.800 0.037 0.000 1.086 52 D HN 0.223 nan 8.370 nan 0.000 0.504 53 N N 2.589 121.291 118.700 0.003 0.000 2.282 53 N HA -0.048 4.692 4.740 -0.000 0.000 0.240 53 N C 1.011 176.513 175.510 -0.013 0.000 1.182 53 N CA 0.011 53.056 53.050 -0.008 0.000 0.874 53 N CB 0.544 39.023 38.487 -0.014 0.000 1.126 53 N HN 0.408 nan 8.380 nan 0.000 0.516 54 T N -2.409 112.137 114.554 -0.013 0.000 2.881 54 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 54 T C 1.077 175.768 174.700 -0.016 0.000 1.068 54 T CA 0.913 63.002 62.100 -0.017 0.000 1.131 54 T CB -0.025 68.829 68.868 -0.023 0.000 0.871 54 T HN 0.175 nan 8.240 nan 0.000 0.479 55 A N 0.679 123.491 122.820 -0.014 0.000 3.201 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.312 55 A C 1.092 178.666 177.584 -0.016 0.000 1.011 55 A CA -0.116 51.913 52.037 -0.013 0.000 0.987 55 A CB -0.661 18.333 19.000 -0.010 0.000 1.060 55 A HN 1.148 nan 8.150 nan 0.000 0.505 56 G N -0.536 108.252 108.800 -0.020 0.000 2.601 56 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 56 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 56 G C 1.000 175.877 174.900 -0.039 0.000 1.289 56 G CA 0.015 45.097 45.100 -0.029 0.000 0.920 56 G HN 0.969 nan 8.290 nan 0.000 0.571 57 c N 0.271 118.835 118.600 -0.060 0.000 2.472 57 c HA 0.129 4.699 4.570 -0.000 0.000 0.278 57 c C 3.076 177.114 174.090 -0.087 0.000 1.447 57 c CA 1.611 57.883 56.329 -0.096 0.000 1.773 57 c CB -1.657 40.765 42.510 -0.147 0.000 1.793 57 c HN 0.834 nan 8.230 nan 0.000 0.544 58 T N 1.601 116.127 114.554 -0.045 0.000 2.746 58 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 58 T C 1.848 176.560 174.700 0.020 0.000 1.039 58 T CA 1.986 64.077 62.100 -0.015 0.000 1.142 58 T CB -0.316 68.551 68.868 -0.002 0.000 0.866 58 T HN 0.696 nan 8.240 nan 0.000 0.444 59 S N 1.788 117.500 115.700 0.021 0.000 2.547 59 S HA 0.125 4.595 4.470 -0.000 0.000 0.235 59 S C 2.295 176.977 174.600 0.136 0.000 0.980 59 S CA 0.516 58.749 58.200 0.056 0.000 0.941 59 S CB -0.415 62.798 63.200 0.021 0.000 0.763 59 S HN 0.569 nan 8.310 nan 0.000 0.532 60 A N 1.472 124.349 122.820 0.094 0.000 2.121 60 A HA 0.441 4.761 4.320 -0.000 0.000 0.218 60 A C 1.579 179.316 177.584 0.254 0.000 1.154 60 A CA 0.857 52.975 52.037 0.135 0.000 0.679 60 A CB -1.123 17.857 19.000 -0.034 0.000 0.795 60 A HN 1.042 nan 8.150 nan 0.000 0.458 61 G N -0.860 108.095 108.800 0.257 0.000 2.593 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.237 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.237 61 G C -2.476 172.578 174.900 0.256 0.000 1.312 61 G CA -0.216 45.062 45.100 0.297 0.000 0.896 61 G HN 0.555 nan 8.290 nan 0.000 0.574 62 P HA 0.306 nan 4.420 nan 0.000 0.274 62 P C -0.124 177.146 177.300 -0.050 0.000 1.256 62 P CA 0.218 63.327 63.100 0.015 0.000 0.795 62 P CB 0.231 31.917 31.700 -0.023 0.000 1.038 63 H N -0.698 118.215 119.070 -0.262 0.000 2.771 63 H HA 0.203 4.759 4.556 -0.000 0.000 0.364 63 H C -0.225 175.036 175.328 -0.113 0.000 1.133 63 H CA -1.003 54.757 56.048 -0.480 0.000 1.423 63 H CB -0.734 28.737 29.762 -0.486 0.000 1.425 63 H HN 0.231 nan 8.280 nan 0.000 0.606 64 F N 2.047 121.948 119.950 -0.082 0.000 2.578 64 F HA 0.199 4.726 4.527 -0.000 0.000 0.381 64 F C -0.364 175.379 175.800 -0.095 0.000 1.069 64 F CA -0.002 57.932 58.000 -0.111 0.000 1.231 64 F CB -0.206 38.709 39.000 -0.142 0.000 1.086 64 F HN 0.717 nan 8.300 nan 0.000 0.564 65 N N 7.199 125.555 118.700 -0.574 0.000 2.875 65 N HA 0.274 5.014 4.740 -0.000 0.000 0.253 65 N C -1.930 173.243 175.510 -0.562 0.000 1.296 65 N CA -1.138 51.504 53.050 -0.679 0.000 0.816 65 N CB 1.090 39.319 38.487 -0.429 0.000 1.504 65 N HN 0.201 nan 8.380 nan 0.000 0.582 66 P HA -0.086 nan 4.420 nan 0.000 0.209 66 P C -0.349 176.857 177.300 -0.156 0.000 1.167 66 P CA 0.839 63.745 63.100 -0.323 0.000 0.941 66 P CB 0.285 31.820 31.700 -0.274 0.000 0.787 79 R N 0.070 120.567 120.500 -0.006 0.000 2.404 79 R HA 0.498 4.838 4.340 -0.000 0.000 0.291 79 R C -0.263 176.028 176.300 -0.015 0.000 1.025 79 R CA -0.529 55.582 56.100 0.018 0.000 0.991 79 R CB 0.682 30.973 30.300 -0.015 0.000 1.053 79 R HN -0.130 nan 8.270 nan 0.000 0.479 80 H N 1.619 120.532 119.070 -0.261 0.000 2.897 80 H HA -0.031 4.525 4.556 -0.000 0.000 0.347 80 H C 1.204 176.329 175.328 -0.338 0.000 1.068 80 H CA -0.213 55.617 56.048 -0.363 0.000 1.426 80 H CB 0.859 30.266 29.762 -0.592 0.000 1.410 80 H HN 0.465 nan 8.280 nan 0.000 0.597 81 V N 2.639 122.339 119.914 -0.358 0.000 2.324 81 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 81 V C 2.338 178.345 176.094 -0.145 0.000 1.060 81 V CA 2.467 64.547 62.300 -0.367 0.000 1.042 81 V CB -0.876 30.503 31.823 -0.739 0.000 0.650 81 V HN 1.027 nan 8.190 nan 0.000 0.450 82 G N -0.698 108.039 108.800 -0.106 0.000 2.744 82 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.211 82 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.211 82 G C 0.283 175.151 174.900 -0.054 0.000 1.143 82 G CA 0.005 45.111 45.100 0.011 0.000 0.788 82 G HN 0.470 nan 8.290 nan 0.000 0.534 83 D N 0.673 121.008 120.400 -0.109 0.000 2.344 83 D HA 0.181 4.821 4.640 -0.000 0.000 0.253 83 D C 1.008 177.310 176.300 0.005 0.000 1.255 83 D CA 0.038 53.990 54.000 -0.081 0.000 0.894 83 D CB 1.428 42.150 40.800 -0.130 0.000 1.067 83 D HN 0.100 nan 8.370 nan 0.000 0.492 84 L N 1.688 122.947 121.223 0.060 0.000 2.700 84 L HA 0.229 4.569 4.340 -0.000 0.000 0.234 84 L C 1.526 178.517 176.870 0.202 0.000 1.156 84 L CA -0.165 54.759 54.840 0.139 0.000 0.946 84 L CB -0.190 41.968 42.059 0.166 0.000 1.216 84 L HN 0.599 nan 8.230 nan 0.000 0.493 85 G N 0.709 109.597 108.800 0.146 0.000 2.520 85 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 85 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 85 G C -0.379 174.629 174.900 0.179 0.000 1.161 85 G CA -0.439 44.739 45.100 0.130 0.000 0.946 85 G HN 0.253 nan 8.290 nan 0.000 0.565 86 N N -0.411 118.374 118.700 0.142 0.000 2.380 86 N HA 0.670 5.410 4.740 -0.000 0.000 0.290 86 N C -0.411 175.120 175.510 0.035 0.000 1.236 86 N CA 0.239 53.361 53.050 0.121 0.000 0.780 86 N CB 2.430 40.952 38.487 0.058 0.000 1.438 86 N HN 1.344 nan 8.380 nan 0.000 0.491 87 V N -1.993 117.907 119.914 -0.023 0.000 2.864 87 V HA 0.729 4.849 4.120 -0.000 0.000 0.314 87 V C -0.189 175.889 176.094 -0.026 0.000 1.073 87 V CA -0.525 61.685 62.300 -0.151 0.000 0.956 87 V CB 1.586 33.171 31.823 -0.398 0.000 1.023 87 V HN 0.582 nan 8.190 nan 0.000 0.435 88 T N 3.110 117.644 114.554 -0.034 0.000 2.779 88 T HA 0.774 5.124 4.350 -0.000 0.000 0.280 88 T C 0.043 174.757 174.700 0.023 0.000 0.987 88 T CA 0.046 62.149 62.100 0.005 0.000 0.966 88 T CB 1.335 70.197 68.868 -0.011 0.000 0.933 88 T HN 1.337 nan 8.240 nan 0.000 0.442 89 A N 3.429 126.295 122.820 0.077 0.000 2.290 89 A HA 0.623 4.943 4.320 -0.000 0.000 0.310 89 A C 0.358 177.966 177.584 0.039 0.000 1.202 89 A CA -0.918 51.159 52.037 0.067 0.000 0.837 89 A CB 0.210 19.287 19.000 0.128 0.000 1.139 89 A HN 0.889 nan 8.150 nan 0.000 0.509 90 D N 1.588 122.000 120.400 0.020 0.000 2.356 90 D HA 0.060 4.699 4.640 -0.000 0.000 0.258 90 D C 1.174 177.484 176.300 0.017 0.000 1.279 90 D CA 0.044 54.052 54.000 0.013 0.000 1.016 90 D CB 0.353 41.157 40.800 0.006 0.000 1.107 90 D HN 0.544 nan 8.370 nan 0.000 0.544 91 K N -1.188 119.219 120.400 0.012 0.000 2.280 91 K HA -0.140 4.180 4.320 -0.000 0.000 0.202 91 K C 0.262 176.870 176.600 0.012 0.000 1.047 91 K CA 1.223 57.517 56.287 0.012 0.000 0.942 91 K CB -0.202 32.302 32.500 0.008 0.000 0.739 91 K HN 0.238 nan 8.250 nan 0.000 0.457 92 D N 0.492 120.898 120.400 0.010 0.000 2.339 92 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 92 D C 0.844 177.149 176.300 0.007 0.000 1.050 92 D CA 0.867 54.871 54.000 0.007 0.000 0.856 92 D CB 0.705 41.508 40.800 0.004 0.000 0.922 92 D HN 0.543 nan 8.370 nan 0.000 0.518 93 G N 0.567 109.375 108.800 0.014 0.000 2.143 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.249 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.249 93 G C 0.296 175.195 174.900 -0.002 0.000 0.981 93 G CA 0.191 45.299 45.100 0.013 0.000 0.665 93 G HN 0.284 nan 8.290 nan 0.000 0.528 94 V N 0.517 120.431 119.914 -0.001 0.000 2.435 94 V HA 0.810 4.930 4.120 -0.000 0.000 0.290 94 V C 0.518 176.605 176.094 -0.011 0.000 1.030 94 V CA -0.146 62.148 62.300 -0.011 0.000 0.881 94 V CB 1.732 33.550 31.823 -0.008 0.000 0.983 94 V HN 1.182 nan 8.190 nan 0.000 0.445 95 A N 3.191 125.994 122.820 -0.029 0.000 2.304 95 A HA 0.667 4.987 4.320 -0.000 0.000 0.314 95 A C -0.777 176.773 177.584 -0.056 0.000 1.187 95 A CA -0.524 51.488 52.037 -0.043 0.000 0.810 95 A CB 0.734 19.694 19.000 -0.067 0.000 1.183 95 A HN 0.805 nan 8.150 nan 0.000 0.487 96 D N 1.516 121.891 120.400 -0.041 0.000 2.280 96 D HA 0.477 5.117 4.640 -0.000 0.000 0.243 96 D C -0.513 175.759 176.300 -0.046 0.000 1.129 96 D CA 0.400 54.385 54.000 -0.026 0.000 0.848 96 D CB 1.386 42.183 40.800 -0.005 0.000 1.107 96 D HN 0.221 nan 8.370 nan 0.000 0.471 97 V N 2.385 122.271 119.914 -0.048 0.000 2.435 97 V HA 0.644 4.764 4.120 -0.000 0.000 0.290 97 V C -0.131 175.990 176.094 0.044 0.000 1.030 97 V CA -0.522 61.736 62.300 -0.071 0.000 0.881 97 V CB 1.663 33.372 31.823 -0.190 0.000 0.983 97 V HN 0.530 nan 8.190 nan 0.000 0.445 98 S N 5.403 121.131 115.700 0.046 0.000 2.614 98 S HA 0.713 5.183 4.470 -0.000 0.000 0.259 98 S C -1.191 173.455 174.600 0.078 0.000 1.118 98 S CA -0.349 57.912 58.200 0.101 0.000 1.065 98 S CB 0.337 63.574 63.200 0.061 0.000 1.121 98 S HN 0.564 nan 8.310 nan 0.000 0.458 99 I N 2.685 123.323 120.570 0.114 0.000 2.969 99 I HA 0.559 4.729 4.170 -0.000 0.000 0.307 99 I C -0.634 175.556 176.117 0.123 0.000 1.149 99 I CA -0.760 60.607 61.300 0.111 0.000 1.008 99 I CB 2.514 40.603 38.000 0.148 0.000 1.232 99 I HN 0.559 nan 8.210 nan 0.000 0.435 100 E N 3.143 123.406 120.200 0.106 0.000 2.260 100 E HA 0.283 4.633 4.350 -0.000 0.000 0.266 100 E C -1.944 174.719 176.600 0.105 0.000 0.887 100 E CA -0.514 55.950 56.400 0.105 0.000 0.777 100 E CB 1.764 31.509 29.700 0.075 0.000 1.205 100 E HN 0.517 nan 8.360 nan 0.000 0.414 101 D N 2.308 122.782 120.400 0.123 0.000 2.780 101 D HA 0.187 4.827 4.640 -0.000 0.000 0.242 101 D C -0.404 175.963 176.300 0.111 0.000 1.135 101 D CA -0.440 53.629 54.000 0.114 0.000 0.859 101 D CB 1.889 42.769 40.800 0.133 0.000 1.530 101 D HN 0.430 nan 8.370 nan 0.000 0.493 102 S N 1.321 117.077 115.700 0.093 0.000 2.602 102 S HA 0.164 4.634 4.470 -0.000 0.000 0.240 102 S C 1.119 175.784 174.600 0.108 0.000 0.992 102 S CA -0.321 57.934 58.200 0.092 0.000 0.971 102 S CB 0.542 63.783 63.200 0.068 0.000 0.855 102 S HN 0.268 nan 8.310 nan 0.000 0.481 103 V N 1.961 121.946 119.914 0.119 0.000 2.581 103 V HA 0.273 4.393 4.120 -0.000 0.000 0.240 103 V C 1.253 177.485 176.094 0.230 0.000 1.054 103 V CA 0.396 62.791 62.300 0.158 0.000 1.076 103 V CB -0.326 31.538 31.823 0.068 0.000 0.748 103 V HN 0.698 nan 8.190 nan 0.000 0.474 104 I N -1.001 119.661 120.570 0.153 0.000 3.060 104 I HA 0.490 4.660 4.170 -0.000 0.000 0.285 104 I C 0.152 176.380 176.117 0.185 0.000 1.190 104 I CA 0.515 61.916 61.300 0.169 0.000 1.363 104 I CB 0.763 38.848 38.000 0.142 0.000 1.396 104 I HN 0.133 nan 8.210 nan 0.000 0.607 105 S N 2.325 118.125 115.700 0.167 0.000 2.607 105 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 105 S C -0.083 174.543 174.600 0.045 0.000 1.148 105 S CA -0.872 57.397 58.200 0.116 0.000 0.833 105 S CB 1.641 64.913 63.200 0.119 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.470 106 L N 2.306 123.546 121.223 0.029 0.000 2.667 106 L HA 0.352 4.692 4.340 -0.000 0.000 0.232 106 L C 0.276 177.139 176.870 -0.012 0.000 1.138 106 L CA -0.005 54.824 54.840 -0.019 0.000 0.921 106 L CB -0.075 41.986 42.059 0.002 0.000 1.180 106 L HN 0.694 nan 8.230 nan 0.000 0.487 107 S N -2.181 113.527 115.700 0.012 0.000 2.643 107 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 107 S C 0.001 174.615 174.600 0.024 0.000 1.166 107 S CA -0.221 57.985 58.200 0.010 0.000 0.815 107 S CB 1.945 65.151 63.200 0.009 0.000 1.139 107 S HN 0.285 nan 8.310 nan 0.000 0.472 108 G N 1.287 110.097 108.800 0.017 0.000 2.601 108 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.252 108 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.252 108 G C -0.009 174.921 174.900 0.050 0.000 1.294 108 G CA 0.556 45.665 45.100 0.016 0.000 0.912 108 G HN 0.830 nan 8.290 nan 0.000 0.574 109 D N -0.234 120.187 120.400 0.036 0.000 2.218 109 D HA -0.044 4.596 4.640 -0.000 0.000 0.204 109 D C 1.642 178.136 176.300 0.323 0.000 0.976 109 D CA 1.651 55.719 54.000 0.114 0.000 0.853 109 D CB -0.200 40.620 40.800 0.034 0.000 0.939 109 D HN 0.673 nan 8.370 nan 0.000 0.481 110 H N -0.870 118.272 119.070 0.121 0.000 2.505 110 H HA 0.185 4.741 4.556 -0.000 0.000 0.289 110 H C 0.349 175.798 175.328 0.202 0.000 1.052 110 H CA -0.826 55.354 56.048 0.220 0.000 1.156 110 H CB 0.385 30.221 29.762 0.123 0.000 1.507 110 H HN 0.014 nan 8.280 nan 0.000 0.548 111 C N 2.576 121.993 119.300 0.195 0.000 2.590 111 C HA -0.011 4.449 4.460 -0.000 0.000 0.411 111 C C 1.983 176.879 174.990 -0.157 0.000 1.420 111 C CA -0.092 58.937 59.018 0.018 0.000 1.643 111 C CB -1.504 26.230 27.740 -0.011 0.000 2.528 111 C HN 0.678 nan 8.230 nan 0.000 0.606 112 I N 4.424 124.862 120.570 -0.221 0.000 3.956 112 I HA 0.377 4.547 4.170 -0.000 0.000 0.333 112 I C 0.438 176.331 176.117 -0.374 0.000 1.302 112 I CA -0.157 60.904 61.300 -0.399 0.000 1.122 112 I CB -0.345 37.450 38.000 -0.341 0.000 1.013 112 I HN 0.461 nan 8.210 nan 0.000 0.405 113 I N 3.343 123.744 120.570 -0.281 0.000 2.556 113 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 113 I C 1.403 177.405 176.117 -0.191 0.000 1.114 113 I CA 1.131 62.290 61.300 -0.234 0.000 1.418 113 I CB 0.867 38.769 38.000 -0.164 0.000 1.394 113 I HN 0.539 nan 8.210 nan 0.000 0.552 114 G N 5.146 113.847 108.800 -0.165 0.000 2.194 114 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 114 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 114 G C 0.378 175.205 174.900 -0.121 0.000 0.987 114 G CA -0.418 44.613 45.100 -0.115 0.000 0.635 114 G HN 0.569 nan 8.290 nan 0.000 0.520 115 R N -0.272 120.111 120.500 -0.194 0.000 2.705 115 R HA 0.712 5.052 4.340 -0.000 0.000 0.246 115 R C -0.447 175.773 176.300 -0.133 0.000 1.142 115 R CA -0.291 55.692 56.100 -0.196 0.000 1.114 115 R CB 0.713 30.789 30.300 -0.373 0.000 1.256 115 R HN 0.111 nan 8.270 nan 0.000 0.536 116 T N 1.475 115.980 114.554 -0.081 0.000 2.824 116 T HA 0.337 4.687 4.350 -0.000 0.000 0.280 116 T C -1.006 173.684 174.700 -0.016 0.000 0.995 116 T CA -0.596 61.479 62.100 -0.041 0.000 1.009 116 T CB 1.177 70.035 68.868 -0.017 0.000 0.955 116 T HN 0.145 nan 8.240 nan 0.000 0.452 117 L N 4.809 126.017 121.223 -0.026 0.000 2.289 117 L HA 0.745 5.085 4.340 -0.000 0.000 0.285 117 L C -1.074 175.777 176.870 -0.033 0.000 1.049 117 L CA -0.285 54.539 54.840 -0.027 0.000 0.804 117 L CB 0.973 43.036 42.059 0.006 0.000 1.195 117 L HN 0.435 nan 8.230 nan 0.000 0.428 118 V N 5.260 125.162 119.914 -0.019 0.000 2.789 118 V HA 0.531 4.651 4.120 -0.000 0.000 0.311 118 V C -0.740 175.366 176.094 0.020 0.000 1.073 118 V CA -0.848 61.393 62.300 -0.099 0.000 0.921 118 V CB 1.956 33.561 31.823 -0.363 0.000 1.009 118 V HN 0.567 nan 8.190 nan 0.000 0.426 119 V N 4.363 124.280 119.914 0.003 0.000 2.417 119 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 119 V C -0.305 175.781 176.094 -0.012 0.000 1.024 119 V CA -0.191 62.212 62.300 0.172 0.000 0.861 119 V CB 1.112 33.036 31.823 0.168 0.000 0.985 119 V HN 0.922 nan 8.190 nan 0.000 0.436 120 H N 3.991 123.170 119.070 0.181 0.000 2.482 120 H HA 0.239 4.795 4.556 -0.000 0.000 0.344 120 H C 0.752 176.207 175.328 0.211 0.000 1.151 120 H CA 0.280 56.421 56.048 0.156 0.000 1.300 120 H CB 1.943 31.804 29.762 0.164 0.000 1.494 120 H HN 0.862 nan 8.280 nan 0.000 0.542 121 E N 2.073 122.439 120.200 0.277 0.000 2.085 121 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 121 E C -0.313 176.490 176.600 0.339 0.000 0.994 121 E CA 1.222 57.780 56.400 0.263 0.000 0.801 121 E CB 0.321 30.115 29.700 0.155 0.000 0.743 121 E HN 0.444 nan 8.360 nan 0.000 0.453 122 K N -0.149 120.389 120.400 0.231 0.000 2.185 122 K HA 0.527 4.847 4.320 -0.000 0.000 0.240 122 K C -0.635 176.006 176.600 0.068 0.000 0.983 122 K CA -0.504 55.844 56.287 0.101 0.000 0.873 122 K CB 1.760 34.295 32.500 0.060 0.000 1.118 122 K HN 0.110 nan 8.250 nan 0.000 0.441 123 A N 1.081 123.885 122.820 -0.027 0.000 2.406 123 A HA 0.022 4.342 4.320 -0.000 0.000 0.243 123 A C -0.315 177.269 177.584 -0.001 0.000 1.082 123 A CA 0.026 52.049 52.037 -0.025 0.000 0.786 123 A CB 0.177 19.140 19.000 -0.061 0.000 1.029 123 A HN 0.753 nan 8.150 nan 0.000 0.495 124 D N 0.651 121.056 120.400 0.009 0.000 2.280 124 D HA 0.177 4.817 4.640 -0.000 0.000 0.236 124 D C -0.043 176.253 176.300 -0.007 0.000 1.082 124 D CA -0.305 53.691 54.000 -0.006 0.000 0.834 124 D CB 1.208 42.011 40.800 0.006 0.000 1.100 124 D HN 0.514 nan 8.370 nan 0.000 0.486 125 D N 3.961 124.352 120.400 -0.015 0.000 2.378 125 D HA -0.116 4.523 4.640 -0.000 0.000 0.227 125 D C 1.305 177.598 176.300 -0.010 0.000 1.012 125 D CA 0.045 54.038 54.000 -0.013 0.000 0.905 125 D CB -0.494 40.297 40.800 -0.014 0.000 0.895 125 D HN 0.583 nan 8.370 nan 0.000 0.532 126 L N -1.572 119.644 121.223 -0.011 0.000 3.976 126 L HA -0.287 4.053 4.340 -0.000 0.000 0.418 126 L C 1.627 178.489 176.870 -0.012 0.000 1.177 126 L CA 0.219 55.053 54.840 -0.010 0.000 0.968 126 L CB -2.174 39.885 42.059 0.000 0.000 1.933 126 L HN 0.442 nan 8.230 nan 0.000 0.976 127 G N -1.253 107.537 108.800 -0.016 0.000 2.458 127 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.237 127 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.237 127 G C 0.600 175.495 174.900 -0.009 0.000 1.113 127 G CA 0.412 45.504 45.100 -0.013 0.000 0.655 127 G HN 0.286 nan 8.290 nan 0.000 0.513 128 K N 2.254 122.650 120.400 -0.007 0.000 3.387 128 K HA 0.238 4.558 4.320 -0.000 0.000 0.300 128 K C 1.752 178.348 176.600 -0.006 0.000 0.980 128 K CA 0.645 56.929 56.287 -0.005 0.000 1.098 128 K CB -0.482 32.016 32.500 -0.003 0.000 1.227 128 K HN 0.518 nan 8.250 nan 0.000 0.367 129 G N -0.112 108.684 108.800 -0.007 0.000 2.813 129 G HA2 0.074 4.034 3.960 -0.000 0.000 0.209 129 G HA3 0.074 4.034 3.960 -0.000 0.000 0.209 129 G C 0.994 175.890 174.900 -0.006 0.000 1.150 129 G CA 0.347 45.443 45.100 -0.007 0.000 0.785 129 G HN 0.496 nan 8.290 nan 0.000 0.535 130 G N -0.259 108.538 108.800 -0.005 0.000 2.157 130 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 130 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 130 G C 0.222 175.120 174.900 -0.003 0.000 0.982 130 G CA 0.614 45.712 45.100 -0.004 0.000 0.650 130 G HN 0.967 nan 8.290 nan 0.000 0.527 131 N N -1.169 117.529 118.700 -0.003 0.000 3.664 131 N HA 0.795 5.535 4.740 -0.000 0.000 0.334 131 N C -0.297 175.212 175.510 -0.002 0.000 1.536 131 N CA -0.048 53.000 53.050 -0.003 0.000 0.649 131 N CB 0.677 39.162 38.487 -0.003 0.000 3.017 131 N HN 0.321 nan 8.380 nan 0.000 0.574 142 S N 0.124 115.898 115.700 0.123 0.000 2.681 142 S HA 0.727 5.197 4.470 -0.000 0.000 0.299 142 S C -0.367 174.277 174.600 0.073 0.000 1.113 142 S CA -0.552 57.703 58.200 0.091 0.000 1.013 142 S CB 1.957 65.185 63.200 0.046 0.000 1.076 142 S HN 0.538 nan 8.310 nan 0.000 0.534 143 R N 1.382 121.868 120.500 -0.023 0.000 2.242 143 R HA 0.303 4.643 4.340 -0.000 0.000 0.334 143 R C 0.617 176.844 176.300 -0.123 0.000 1.071 143 R CA -0.257 55.732 56.100 -0.184 0.000 0.922 143 R CB 0.160 30.317 30.300 -0.239 0.000 1.023 143 R HN 0.628 nan 8.270 nan 0.000 0.458 144 L N 1.560 122.714 121.223 -0.115 0.000 2.072 144 L HA 0.090 4.429 4.340 -0.000 0.000 0.205 144 L C 0.910 177.730 176.870 -0.085 0.000 1.079 144 L CA 0.829 55.620 54.840 -0.082 0.000 0.752 144 L CB -0.102 41.905 42.059 -0.087 0.000 0.906 144 L HN 0.646 nan 8.230 nan 0.000 0.436 145 A N -1.350 121.410 122.820 -0.100 0.000 2.608 145 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 145 A C -1.158 176.377 177.584 -0.083 0.000 1.066 145 A CA -0.441 51.551 52.037 -0.075 0.000 0.676 145 A CB 1.203 20.172 19.000 -0.050 0.000 1.277 145 A HN 0.267 nan 8.150 nan 0.000 0.413 146 c N -1.191 117.370 118.600 -0.064 0.000 3.295 146 c HA 1.054 5.624 4.570 -0.000 0.000 0.341 146 c C 0.065 174.134 174.090 -0.034 0.000 1.418 146 c CA -0.099 56.193 56.329 -0.061 0.000 1.240 146 c CB 1.171 43.615 42.510 -0.110 0.000 1.562 146 c HN 2.595 nan 8.230 nan 0.000 0.457 147 G N -0.300 108.485 108.800 -0.025 0.000 2.632 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 147 G C -1.669 173.219 174.900 -0.021 0.000 1.465 147 G CA -0.420 44.671 45.100 -0.016 0.000 0.824 147 G HN 1.302 nan 8.290 nan 0.000 0.509 148 V N 1.069 120.968 119.914 -0.024 0.000 2.649 148 V HA 0.336 4.456 4.120 -0.000 0.000 0.292 148 V C 0.513 176.577 176.094 -0.050 0.000 1.055 148 V CA -0.360 61.917 62.300 -0.039 0.000 1.023 148 V CB 1.426 33.229 31.823 -0.034 0.000 0.992 148 V HN 0.543 nan 8.190 nan 0.000 0.480 149 I N 4.020 124.532 120.570 -0.098 0.000 2.322 149 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 149 I C 0.924 176.962 176.117 -0.132 0.000 1.060 149 I CA 0.413 61.626 61.300 -0.144 0.000 1.309 149 I CB 0.689 38.499 38.000 -0.317 0.000 1.415 149 I HN 0.744 nan 8.210 nan 0.000 0.492 150 G N 6.553 115.305 108.800 -0.079 0.000 2.471 150 G HA2 0.656 4.616 3.960 -0.000 0.000 0.332 150 G HA3 0.656 4.616 3.960 -0.000 0.000 0.332 150 G C -0.323 174.546 174.900 -0.052 0.000 1.176 150 G CA -0.836 44.227 45.100 -0.062 0.000 0.949 150 G HN 0.477 nan 8.290 nan 0.000 0.488 151 I N 1.186 121.730 120.570 -0.042 0.000 2.598 151 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 151 I C 0.938 177.054 176.117 -0.002 0.000 1.140 151 I CA 0.102 61.388 61.300 -0.023 0.000 1.420 151 I CB 0.880 38.868 38.000 -0.019 0.000 1.387 151 I HN 0.475 nan 8.210 nan 0.000 0.553 152 A N 6.427 129.256 122.820 0.015 0.000 2.322 152 A HA 0.479 4.799 4.320 -0.000 0.000 0.327 152 A C -0.294 177.310 177.584 0.034 0.000 1.134 152 A CA -0.567 51.486 52.037 0.026 0.000 0.831 152 A CB 1.364 20.387 19.000 0.038 0.000 1.288 152 A HN 0.738 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.821 119.800 0.035 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481