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 1fun_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTETGNA 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N 0.109 114.689 114.554 0.043 0.000 2.915 2 T HA 0.051 4.401 4.350 -0.000 0.000 0.269 2 T C 0.777 175.531 174.700 0.090 0.000 1.071 2 T CA 2.053 64.190 62.100 0.062 0.000 1.132 2 T CB -0.199 68.704 68.868 0.058 0.000 0.878 2 T HN 0.604 nan 8.240 nan 0.000 0.479 3 K N -0.411 120.037 120.400 0.079 0.000 2.508 3 K HA 0.665 4.984 4.320 -0.000 0.000 0.260 3 K C -1.655 174.985 176.600 0.067 0.000 0.949 3 K CA -0.690 55.659 56.287 0.104 0.000 0.834 3 K CB 2.221 34.788 32.500 0.112 0.000 1.365 3 K HN 0.103 nan 8.250 nan 0.000 0.437 4 A N 1.118 123.989 122.820 0.086 0.000 2.533 4 A HA 0.863 5.183 4.320 -0.000 0.000 0.293 4 A C -1.711 175.933 177.584 0.100 0.000 1.228 4 A CA -0.617 51.445 52.037 0.041 0.000 0.689 4 A CB 1.772 20.724 19.000 -0.079 0.000 1.303 4 A HN 0.474 nan 8.150 nan 0.000 0.444 5 V N -1.697 118.270 119.914 0.087 0.000 3.236 5 V HA 0.762 4.882 4.120 -0.000 0.000 0.287 5 V C -1.499 174.652 176.094 0.095 0.000 1.491 5 V CA 0.302 62.666 62.300 0.106 0.000 1.037 5 V CB 2.054 33.880 31.823 0.005 0.000 1.160 5 V HN 2.449 nan 8.190 nan 0.000 0.453 6 A N 3.781 126.665 122.820 0.108 0.000 2.437 6 A HA 0.768 5.088 4.320 -0.000 0.000 0.293 6 A C -1.452 176.144 177.584 0.020 0.000 1.038 6 A CA -0.387 51.691 52.037 0.069 0.000 0.708 6 A CB 1.903 20.989 19.000 0.143 0.000 1.251 6 A HN 1.202 nan 8.150 nan 0.000 0.409 7 V N 4.376 124.288 119.914 -0.003 0.000 2.320 7 V HA 0.240 4.360 4.120 -0.000 0.000 0.265 7 V C 0.175 176.257 176.094 -0.020 0.000 1.048 7 V CA -0.159 62.132 62.300 -0.015 0.000 0.865 7 V CB 0.388 32.202 31.823 -0.016 0.000 1.043 7 V HN 0.746 nan 8.190 nan 0.000 0.474 8 L N 4.987 126.197 121.223 -0.021 0.000 2.453 8 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 8 L C 0.219 177.069 176.870 -0.033 0.000 1.182 8 L CA 0.450 55.271 54.840 -0.032 0.000 0.858 8 L CB 0.286 42.329 42.059 -0.026 0.000 1.120 8 L HN 0.596 nan 8.230 nan 0.000 0.474 9 K N 1.131 121.506 120.400 -0.042 0.000 2.556 9 K HA 0.783 5.103 4.320 -0.000 0.000 0.274 9 K C -0.944 175.629 176.600 -0.045 0.000 0.966 9 K CA -0.461 55.803 56.287 -0.038 0.000 0.865 9 K CB 2.539 35.021 32.500 -0.031 0.000 1.444 9 K HN 0.717 nan 8.250 nan 0.000 0.433 10 G N 0.537 109.314 108.800 -0.039 0.000 2.489 10 G HA2 0.166 4.125 3.960 -0.000 0.000 0.305 10 G HA3 0.166 4.125 3.960 -0.000 0.000 0.305 10 G C -0.890 173.993 174.900 -0.029 0.000 1.311 10 G CA -0.518 44.559 45.100 -0.039 0.000 0.813 10 G HN 0.563 nan 8.290 nan 0.000 0.480 11 D N -0.255 120.131 120.400 -0.025 0.000 2.317 11 D HA 0.136 4.776 4.640 -0.000 0.000 0.211 11 D C 1.609 177.899 176.300 -0.016 0.000 0.966 11 D CA 1.024 55.014 54.000 -0.017 0.000 0.876 11 D CB -0.001 40.791 40.800 -0.013 0.000 0.927 11 D HN 0.541 nan 8.370 nan 0.000 0.519 12 G N 1.237 110.026 108.800 -0.020 0.000 2.525 12 G HA2 0.290 4.250 3.960 -0.000 0.000 0.287 12 G HA3 0.290 4.250 3.960 -0.000 0.000 0.287 12 G C -1.474 173.414 174.900 -0.020 0.000 1.350 12 G CA -0.798 44.291 45.100 -0.018 0.000 1.039 12 G HN -0.081 nan 8.290 nan 0.000 0.513 13 P HA 0.018 nan 4.420 nan 0.000 0.236 13 P C 0.551 177.835 177.300 -0.027 0.000 1.177 13 P CA 0.013 63.102 63.100 -0.019 0.000 0.773 13 P CB 0.044 31.735 31.700 -0.014 0.000 0.878 14 V N 2.795 122.687 119.914 -0.037 0.000 2.584 14 V HA -0.025 4.094 4.120 -0.000 0.000 0.303 14 V C 0.641 176.711 176.094 -0.040 0.000 1.035 14 V CA 0.865 63.135 62.300 -0.050 0.000 1.172 14 V CB -1.034 30.748 31.823 -0.069 0.000 0.896 14 V HN 0.396 nan 8.190 nan 0.000 0.486 15 Q N 3.456 123.235 119.800 -0.034 0.000 2.666 15 Q HA 0.733 5.072 4.340 -0.000 0.000 0.276 15 Q C -0.619 175.370 176.000 -0.018 0.000 0.952 15 Q CA -0.648 55.140 55.803 -0.026 0.000 0.850 15 Q CB 2.166 30.891 28.738 -0.022 0.000 1.512 15 Q HN 1.057 nan 8.270 nan 0.000 0.395 16 G N 0.575 109.365 108.800 -0.015 0.000 2.325 16 G HA2 0.422 4.382 3.960 -0.000 0.000 0.297 16 G HA3 0.422 4.382 3.960 -0.000 0.000 0.297 16 G C -1.756 173.134 174.900 -0.016 0.000 1.448 16 G CA -0.943 44.150 45.100 -0.012 0.000 0.838 16 G HN 0.570 nan 8.290 nan 0.000 0.579 17 I N 0.794 121.347 120.570 -0.028 0.000 2.412 17 I HA 0.502 4.672 4.170 -0.000 0.000 0.296 17 I C -0.475 175.585 176.117 -0.095 0.000 0.987 17 I CA -0.985 60.284 61.300 -0.051 0.000 1.180 17 I CB 1.794 39.759 38.000 -0.058 0.000 1.340 17 I HN 0.174 nan 8.210 nan 0.000 0.455 18 I N 5.512 126.014 120.570 -0.114 0.000 2.439 18 I HA 0.318 4.488 4.170 -0.000 0.000 0.285 18 I C -0.306 175.580 176.117 -0.384 0.000 1.021 18 I CA -0.554 60.604 61.300 -0.236 0.000 1.091 18 I CB 1.297 39.215 38.000 -0.137 0.000 1.242 18 I HN 0.577 nan 8.210 nan 0.000 0.439 19 N N 5.523 123.783 118.700 -0.734 0.000 2.493 19 N HA 0.613 5.353 4.740 -0.000 0.000 0.275 19 N C -1.090 173.860 175.510 -0.933 0.000 1.186 19 N CA -0.079 52.439 53.050 -0.887 0.000 0.978 19 N CB 1.868 39.358 38.487 -1.662 0.000 1.184 19 N HN 0.231 nan 8.380 nan 0.000 0.487 20 F N -0.103 119.595 119.950 -0.420 0.000 2.613 20 F HA 0.408 4.935 4.527 -0.000 0.000 0.314 20 F C 0.142 175.978 175.800 0.059 0.000 1.075 20 F CA -0.701 57.243 58.000 -0.093 0.000 0.945 20 F CB 2.109 41.096 39.000 -0.023 0.000 1.310 20 F HN 0.359 nan 8.300 nan 0.000 0.467 21 E N 1.470 121.923 120.200 0.421 0.000 2.381 21 E HA 0.307 4.657 4.350 -0.000 0.000 0.286 21 E C -2.076 174.681 176.600 0.262 0.000 0.960 21 E CA -0.657 55.953 56.400 0.349 0.000 0.793 21 E CB 2.196 32.177 29.700 0.467 0.000 1.225 21 E HN 0.690 nan 8.360 nan 0.000 0.420 22 Q N 3.547 123.456 119.800 0.181 0.000 2.274 22 Q HA 0.305 4.645 4.340 -0.000 0.000 0.268 22 Q C -0.543 175.514 176.000 0.096 0.000 1.015 22 Q CA -0.569 55.314 55.803 0.133 0.000 0.775 22 Q CB 1.483 30.291 28.738 0.116 0.000 1.256 22 Q HN 0.427 nan 8.270 nan 0.000 0.442 23 K N 1.453 121.900 120.400 0.078 0.000 2.044 23 K HA 0.002 4.322 4.320 -0.000 0.000 0.204 23 K C -0.143 176.484 176.600 0.045 0.000 1.049 23 K CA 1.371 57.692 56.287 0.056 0.000 0.945 23 K CB 0.370 32.896 32.500 0.044 0.000 0.724 23 K HN 0.698 nan 8.250 nan 0.000 0.440 24 E N -1.476 118.750 120.200 0.043 0.000 2.317 24 E HA 0.252 4.602 4.350 -0.000 0.000 0.270 24 E C 0.012 176.633 176.600 0.035 0.000 0.885 24 E CA -0.259 56.161 56.400 0.033 0.000 0.760 24 E CB 1.809 31.524 29.700 0.026 0.000 1.227 24 E HN -0.025 nan 8.360 nan 0.000 0.434 25 S N 2.176 117.892 115.700 0.027 0.000 2.442 25 S HA -0.208 4.261 4.470 -0.000 0.000 0.236 25 S C 1.165 175.777 174.600 0.020 0.000 1.007 25 S CA 1.230 59.445 58.200 0.024 0.000 0.965 25 S CB -0.633 62.574 63.200 0.012 0.000 0.773 25 S HN 0.687 nan 8.310 nan 0.000 0.504 26 N N 2.131 120.842 118.700 0.017 0.000 2.515 26 N HA 0.110 4.850 4.740 -0.000 0.000 0.185 26 N C 0.696 176.221 175.510 0.025 0.000 1.109 26 N CA 0.641 53.700 53.050 0.015 0.000 0.903 26 N CB -0.482 38.012 38.487 0.011 0.000 0.969 26 N HN 0.490 nan 8.380 nan 0.000 0.450 27 G N 1.573 110.394 108.800 0.034 0.000 2.412 27 G HA2 0.454 4.413 3.960 -0.000 0.000 0.318 27 G HA3 0.454 4.413 3.960 -0.000 0.000 0.318 27 G C -2.650 172.286 174.900 0.059 0.000 1.146 27 G CA -1.287 43.838 45.100 0.042 0.000 0.882 27 G HN 0.009 nan 8.290 nan 0.000 0.501 28 P HA 0.120 nan 4.420 nan 0.000 0.270 28 P C -0.324 177.044 177.300 0.114 0.000 1.223 28 P CA -0.160 62.991 63.100 0.085 0.000 0.785 28 P CB 1.164 32.908 31.700 0.073 0.000 0.923 29 V N 2.564 122.567 119.914 0.149 0.000 2.383 29 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 29 V C 0.928 177.157 176.094 0.225 0.000 1.036 29 V CA -0.437 61.987 62.300 0.208 0.000 0.889 29 V CB 0.685 32.664 31.823 0.259 0.000 0.985 29 V HN 0.524 nan 8.190 nan 0.000 0.459 30 K N 4.917 125.471 120.400 0.258 0.000 2.231 30 K HA 0.380 4.700 4.320 -0.000 0.000 0.275 30 K C -0.931 175.922 176.600 0.422 0.000 1.105 30 K CA -0.379 56.078 56.287 0.282 0.000 0.931 30 K CB 0.740 33.364 32.500 0.207 0.000 1.296 30 K HN 0.533 nan 8.250 nan 0.000 0.446 31 V N 6.370 126.433 119.914 0.249 0.000 2.353 31 V HA 0.308 4.428 4.120 -0.000 0.000 0.264 31 V C -0.461 175.718 176.094 0.141 0.000 1.049 31 V CA -0.423 61.884 62.300 0.012 0.000 0.896 31 V CB -0.846 30.961 31.823 -0.027 0.000 1.025 31 V HN 0.820 nan 8.190 nan 0.000 0.475 32 W N 3.871 125.059 121.300 -0.187 0.000 3.047 32 W HA 0.950 5.610 4.660 -0.000 0.000 0.341 32 W C 0.094 176.552 176.519 -0.101 0.000 1.225 32 W CA -0.051 57.224 57.345 -0.116 0.000 1.150 32 W CB 1.344 30.761 29.460 -0.071 0.000 1.470 32 W HN 0.909 nan 8.180 nan 0.000 0.578 33 G N 0.676 109.525 108.800 0.081 0.000 2.347 33 G HA2 0.492 4.452 3.960 -0.000 0.000 0.224 33 G HA3 0.492 4.452 3.960 -0.000 0.000 0.224 33 G C -1.023 173.890 174.900 0.021 0.000 1.318 33 G CA -0.241 44.842 45.100 -0.027 0.000 1.016 33 G HN 1.713 nan 8.290 nan 0.000 0.469 34 S N -0.987 114.708 115.700 -0.009 0.000 2.543 34 S HA 0.743 5.213 4.470 -0.000 0.000 0.273 34 S C -0.897 173.701 174.600 -0.003 0.000 1.152 34 S CA -0.727 57.471 58.200 -0.003 0.000 0.910 34 S CB 1.638 64.844 63.200 0.009 0.000 1.105 34 S HN 0.951 nan 8.310 nan 0.000 0.465 35 I N 1.637 122.205 120.570 -0.004 0.000 2.707 35 I HA 0.650 4.820 4.170 -0.000 0.000 0.309 35 I C -0.070 176.038 176.117 -0.015 0.000 1.001 35 I CA -0.779 60.521 61.300 -0.000 0.000 1.129 35 I CB 1.985 39.996 38.000 0.018 0.000 1.308 35 I HN 0.713 nan 8.210 nan 0.000 0.466 36 K N 1.471 121.858 120.400 -0.022 0.000 2.482 36 K HA 0.577 4.896 4.320 -0.000 0.000 0.257 36 K C 0.104 176.685 176.600 -0.032 0.000 0.969 36 K CA -0.236 56.038 56.287 -0.022 0.000 0.842 36 K CB 1.966 34.458 32.500 -0.014 0.000 1.359 36 K HN 0.798 nan 8.250 nan 0.000 0.441 37 G N 2.136 110.921 108.800 -0.024 0.000 2.246 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.273 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.273 37 G C -0.364 174.510 174.900 -0.043 0.000 1.055 37 G CA 0.512 45.597 45.100 -0.025 0.000 0.851 37 G HN 0.321 nan 8.290 nan 0.000 0.500 38 L N 0.250 121.438 121.223 -0.057 0.000 2.387 38 L HA 0.635 4.975 4.340 -0.000 0.000 0.266 38 L C 1.400 178.279 176.870 0.015 0.000 1.059 38 L CA -0.449 54.322 54.840 -0.115 0.000 0.801 38 L CB 1.211 43.125 42.059 -0.242 0.000 1.223 38 L HN 0.338 nan 8.230 nan 0.000 0.456 39 T N -1.903 112.715 114.554 0.108 0.000 2.869 39 T HA 0.200 4.550 4.350 -0.000 0.000 0.295 39 T C -0.123 174.721 174.700 0.240 0.000 0.987 39 T CA -0.953 61.251 62.100 0.174 0.000 1.109 39 T CB 0.566 69.545 68.868 0.186 0.000 0.932 39 T HN 0.617 nan 8.240 nan 0.000 0.518 40 E N 1.835 122.105 120.200 0.117 0.000 2.585 40 E HA 0.404 4.754 4.350 -0.000 0.000 0.252 40 E C 0.712 177.335 176.600 0.038 0.000 0.981 40 E CA -0.454 55.994 56.400 0.080 0.000 0.943 40 E CB -0.523 29.201 29.700 0.039 0.000 0.923 40 E HN 1.150 nan 8.360 nan 0.000 0.486 41 G N 2.151 110.956 108.800 0.009 0.000 2.340 41 G HA2 0.066 4.026 3.960 -0.000 0.000 0.282 41 G HA3 0.066 4.026 3.960 -0.000 0.000 0.282 41 G C -1.076 173.707 174.900 -0.195 0.000 1.312 41 G CA -0.944 44.091 45.100 -0.107 0.000 0.942 41 G HN 0.452 nan 8.290 nan 0.000 0.495 42 L N 1.126 122.187 121.223 -0.271 0.000 2.334 42 L HA 0.619 4.959 4.340 -0.000 0.000 0.277 42 L C -0.086 176.528 176.870 -0.425 0.000 1.075 42 L CA -0.805 53.903 54.840 -0.221 0.000 0.804 42 L CB 1.292 43.281 42.059 -0.116 0.000 1.174 42 L HN 0.533 nan 8.230 nan 0.000 0.438 43 H N 1.078 120.161 119.070 0.021 0.000 2.771 43 H HA 0.219 4.775 4.556 -0.000 0.000 0.361 43 H C -0.086 175.285 175.328 0.071 0.000 1.108 43 H CA -0.716 55.370 56.048 0.063 0.000 1.201 43 H CB 2.074 31.884 29.762 0.079 0.000 1.681 43 H HN 0.767 nan 8.280 nan 0.000 0.534 44 G N 1.466 110.371 108.800 0.174 0.000 2.321 44 G HA2 0.153 4.113 3.960 -0.000 0.000 0.237 44 G HA3 0.153 4.113 3.960 -0.000 0.000 0.237 44 G C -0.918 173.996 174.900 0.022 0.000 1.282 44 G CA 0.203 45.256 45.100 -0.078 0.000 0.886 44 G HN 0.390 nan 8.290 nan 0.000 0.528 45 F N 2.667 122.364 119.950 -0.422 0.000 2.716 45 F HA 0.446 4.973 4.527 -0.000 0.000 0.354 45 F C -0.159 175.553 175.800 -0.146 0.000 1.168 45 F CA -0.795 57.111 58.000 -0.156 0.000 1.045 45 F CB 1.148 40.133 39.000 -0.025 0.000 1.311 45 F HN 0.632 nan 8.300 nan 0.000 0.477 46 H N 2.613 121.750 119.070 0.113 0.000 2.895 46 H HA 0.662 5.217 4.556 -0.000 0.000 0.373 46 H C -1.272 174.143 175.328 0.144 0.000 1.174 46 H CA -1.486 54.625 56.048 0.106 0.000 1.144 46 H CB 2.334 32.117 29.762 0.035 0.000 1.793 46 H HN 0.181 nan 8.280 nan 0.000 0.551 47 V N 2.837 122.948 119.914 0.327 0.000 2.383 47 V HA 0.120 4.240 4.120 -0.000 0.000 0.275 47 V C 0.194 176.539 176.094 0.418 0.000 1.036 47 V CA -0.288 62.179 62.300 0.278 0.000 0.889 47 V CB 0.464 32.438 31.823 0.252 0.000 0.985 47 V HN 0.765 nan 8.190 nan 0.000 0.459 48 H N 2.370 121.500 119.070 0.100 0.000 2.523 48 H HA 0.252 4.808 4.556 -0.000 0.000 0.317 48 H C 0.767 176.043 175.328 -0.087 0.000 1.511 48 H CA -0.458 55.622 56.048 0.055 0.000 1.499 48 H CB 1.744 31.524 29.762 0.030 0.000 1.742 48 H HN 0.668 nan 8.280 nan 0.000 0.750 49 E N 0.004 120.084 120.200 -0.200 0.000 2.086 49 E HA -0.008 4.341 4.350 -0.000 0.000 0.190 49 E C -0.577 175.688 176.600 -0.559 0.000 0.975 49 E CA 0.527 56.606 56.400 -0.536 0.000 0.813 49 E CB 0.350 29.477 29.700 -0.954 0.000 0.768 49 E HN 0.211 nan 8.360 nan 0.000 0.457 50 F N -0.446 119.499 119.950 -0.007 0.000 2.458 50 F HA 0.457 4.984 4.527 -0.000 0.000 0.336 50 F C 0.845 176.620 175.800 -0.041 0.000 1.114 50 F CA -1.323 56.654 58.000 -0.039 0.000 0.987 50 F CB 1.777 40.764 39.000 -0.022 0.000 1.130 50 F HN -0.133 nan 8.300 nan 0.000 0.458 51 G N 1.255 110.132 108.800 0.128 0.000 3.943 51 G HA2 0.179 4.139 3.960 -0.000 0.000 0.275 51 G HA3 0.179 4.139 3.960 -0.000 0.000 0.275 51 G C -0.915 174.010 174.900 0.041 0.000 1.234 51 G CA -0.171 44.950 45.100 0.035 0.000 1.522 51 G HN 0.496 nan 8.290 nan 0.000 0.636 52 D N -0.109 120.340 120.400 0.080 0.000 2.440 52 D HA 0.163 4.803 4.640 -0.000 0.000 0.239 52 D C 0.243 176.563 176.300 0.033 0.000 1.084 52 D CA -0.647 53.376 54.000 0.038 0.000 0.843 52 D CB 0.613 41.431 40.800 0.030 0.000 1.097 52 D HN 0.142 nan 8.370 nan 0.000 0.531 53 N N 1.891 120.594 118.700 0.006 0.000 2.273 53 N HA 0.007 4.747 4.740 -0.000 0.000 0.231 53 N C 1.271 176.777 175.510 -0.007 0.000 1.134 53 N CA 0.049 53.097 53.050 -0.002 0.000 0.856 53 N CB 0.688 39.166 38.487 -0.015 0.000 1.068 53 N HN 0.460 nan 8.380 nan 0.000 0.510 54 T N -1.615 112.935 114.554 -0.007 0.000 2.635 54 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 54 T C 1.521 176.216 174.700 -0.008 0.000 1.040 54 T CA 1.261 63.354 62.100 -0.011 0.000 1.156 54 T CB -0.191 68.666 68.868 -0.017 0.000 0.863 54 T HN 0.137 nan 8.240 nan 0.000 0.430 55 A N 1.141 123.960 122.820 -0.002 0.000 2.842 55 A HA 0.706 5.025 4.320 -0.000 0.000 0.298 55 A C 1.301 178.884 177.584 -0.001 0.000 1.293 55 A CA 0.225 52.262 52.037 -0.001 0.000 0.959 55 A CB -1.037 17.966 19.000 0.005 0.000 1.119 55 A HN 1.279 nan 8.150 nan 0.000 0.564 56 G N -0.922 107.874 108.800 -0.007 0.000 2.525 56 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.248 56 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.248 56 G C 1.017 175.909 174.900 -0.014 0.000 1.238 56 G CA -0.072 45.019 45.100 -0.015 0.000 0.926 56 G HN 0.765 nan 8.290 nan 0.000 0.574 57 c N 0.317 118.897 118.600 -0.033 0.000 2.435 57 c HA 0.076 4.646 4.570 -0.000 0.000 0.279 57 c C 3.188 177.274 174.090 -0.007 0.000 1.321 57 c CA 2.036 58.333 56.329 -0.052 0.000 1.752 57 c CB -1.715 40.730 42.510 -0.109 0.000 1.959 57 c HN 0.893 nan 8.230 nan 0.000 0.500 58 T N 1.719 116.281 114.554 0.013 0.000 2.653 58 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 58 T C 1.822 176.572 174.700 0.082 0.000 1.035 58 T CA 2.175 64.303 62.100 0.047 0.000 1.154 58 T CB -0.496 68.393 68.868 0.036 0.000 0.862 58 T HN 0.634 nan 8.240 nan 0.000 0.441 59 S N 1.542 117.284 115.700 0.071 0.000 2.493 59 S HA 0.032 4.501 4.470 -0.000 0.000 0.243 59 S C 2.374 177.094 174.600 0.199 0.000 0.991 59 S CA 0.643 58.905 58.200 0.105 0.000 0.957 59 S CB -0.464 62.769 63.200 0.055 0.000 0.756 59 S HN 0.634 nan 8.310 nan 0.000 0.521 60 A N 1.192 124.107 122.820 0.158 0.000 2.121 60 A HA 0.418 4.738 4.320 -0.000 0.000 0.218 60 A C 1.640 179.336 177.584 0.186 0.000 1.154 60 A CA 1.021 53.164 52.037 0.176 0.000 0.679 60 A CB -1.114 17.927 19.000 0.070 0.000 0.795 60 A HN 0.808 nan 8.150 nan 0.000 0.458 61 G N -0.498 108.429 108.800 0.213 0.000 2.547 61 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.271 61 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.271 61 G C -2.211 172.685 174.900 -0.006 0.000 1.209 61 G CA 0.074 45.239 45.100 0.108 0.000 0.959 61 G HN 0.608 nan 8.290 nan 0.000 0.563 62 P HA 0.312 nan 4.420 nan 0.000 0.279 62 P C -0.404 176.495 177.300 -0.667 0.000 1.276 62 P CA -0.362 62.445 63.100 -0.488 0.000 0.801 62 P CB 0.317 31.778 31.700 -0.399 0.000 1.127 63 H N -0.623 117.992 119.070 -0.757 0.000 2.848 63 H HA 0.065 4.621 4.556 -0.000 0.000 0.341 63 H C 0.195 175.342 175.328 -0.300 0.000 1.060 63 H CA -0.674 55.025 56.048 -0.582 0.000 1.444 63 H CB -0.146 29.364 29.762 -0.420 0.000 1.446 63 H HN 0.280 nan 8.280 nan 0.000 0.583 64 F N 3.734 123.598 119.950 -0.143 0.000 2.569 64 F HA -0.060 4.467 4.527 -0.000 0.000 0.395 64 F C 0.153 175.861 175.800 -0.152 0.000 1.028 64 F CA -0.363 57.546 58.000 -0.152 0.000 1.158 64 F CB -0.359 38.604 39.000 -0.061 0.000 1.023 64 F HN 0.544 nan 8.300 nan 0.000 0.547 65 N N 8.463 127.019 118.700 -0.239 0.000 2.726 65 N HA 0.300 5.039 4.740 -0.000 0.000 0.253 65 N C -2.045 173.273 175.510 -0.320 0.000 1.530 65 N CA -1.643 51.186 53.050 -0.368 0.000 0.772 65 N CB 0.732 38.950 38.487 -0.449 0.000 1.220 65 N HN 0.237 nan 8.380 nan 0.000 0.508 66 P HA -0.153 nan 4.420 nan 0.000 0.215 66 P C 1.147 178.328 177.300 -0.198 0.000 1.157 66 P CA 1.045 63.988 63.100 -0.261 0.000 0.868 66 P CB 0.383 31.877 31.700 -0.343 0.000 0.788 67 L N -1.131 119.932 121.223 -0.266 0.000 2.633 67 L HA 0.025 4.364 4.340 -0.000 0.000 0.235 67 L C 1.302 178.119 176.870 -0.087 0.000 1.163 67 L CA 0.589 55.341 54.840 -0.147 0.000 0.859 67 L CB -1.083 40.885 42.059 -0.151 0.000 0.973 67 L HN 0.003 nan 8.230 nan 0.000 0.451 68 S N -0.533 115.108 115.700 -0.097 0.000 3.561 68 S HA -0.137 4.333 4.470 -0.000 0.000 0.318 68 S C 0.864 175.459 174.600 -0.008 0.000 1.181 68 S CA 0.394 58.558 58.200 -0.060 0.000 0.916 68 S CB -0.667 62.507 63.200 -0.043 0.000 0.966 68 S HN 0.382 nan 8.310 nan 0.000 0.550 69 R N 1.837 122.350 120.500 0.022 0.000 2.747 69 R HA 0.328 4.668 4.340 -0.000 0.000 0.278 69 R C 1.047 177.443 176.300 0.161 0.000 1.153 69 R CA -0.122 56.013 56.100 0.058 0.000 1.206 69 R CB 0.144 30.462 30.300 0.032 0.000 1.161 69 R HN 0.613 nan 8.270 nan 0.000 0.589 70 K N 0.079 120.519 120.400 0.066 0.000 2.240 70 K HA 0.235 4.555 4.320 -0.000 0.000 0.237 70 K C 0.239 176.645 176.600 -0.324 0.000 1.027 70 K CA -0.663 55.647 56.287 0.037 0.000 0.937 70 K CB 0.363 32.871 32.500 0.014 0.000 1.171 70 K HN 0.347 nan 8.250 nan 0.000 0.479 71 H N -1.063 117.644 119.070 -0.604 0.000 2.730 71 H HA 0.455 5.011 4.556 -0.000 0.000 0.376 71 H C 0.106 175.209 175.328 -0.375 0.000 1.299 71 H CA 1.035 56.617 56.048 -0.776 0.000 1.447 71 H CB 0.702 30.236 29.762 -0.380 0.000 1.493 71 H HN 0.877 nan 8.280 nan 0.000 0.619 72 G N -0.932 107.594 108.800 -0.457 0.000 2.313 72 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 72 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 72 G C -0.658 174.051 174.900 -0.318 0.000 1.356 72 G CA -0.328 44.561 45.100 -0.352 0.000 0.833 72 G HN 0.761 nan 8.290 nan 0.000 0.552 73 G N 0.048 108.734 108.800 -0.191 0.000 2.467 73 G HA2 0.548 4.508 3.960 -0.000 0.000 0.257 73 G HA3 0.548 4.508 3.960 -0.000 0.000 0.257 73 G C -0.469 174.400 174.900 -0.052 0.000 1.227 73 G CA -0.454 44.581 45.100 -0.109 0.000 0.835 73 G HN 0.426 nan 8.290 nan 0.000 0.556 74 P HA -0.153 nan 4.420 nan 0.000 0.217 74 P C 0.878 178.187 177.300 0.016 0.000 1.151 74 P CA 1.190 64.309 63.100 0.031 0.000 0.849 74 P CB 0.264 32.005 31.700 0.068 0.000 0.787 75 K N 0.097 120.500 120.400 0.004 0.000 2.836 75 K HA 0.067 4.387 4.320 -0.000 0.000 0.236 75 K C -0.108 176.486 176.600 -0.011 0.000 1.015 75 K CA 0.061 56.348 56.287 0.001 0.000 1.194 75 K CB -0.245 32.254 32.500 -0.002 0.000 1.002 75 K HN 0.218 nan 8.250 nan 0.000 0.479 76 D N -0.541 119.849 120.400 -0.017 0.000 2.467 76 D HA 0.123 4.763 4.640 -0.000 0.000 0.245 76 D C 0.762 177.051 176.300 -0.018 0.000 1.038 76 D CA -0.539 53.445 54.000 -0.027 0.000 1.038 76 D CB 1.295 42.064 40.800 -0.051 0.000 1.278 76 D HN -0.180 nan 8.370 nan 0.000 0.564 77 E N -0.061 120.126 120.200 -0.021 0.000 2.206 77 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 77 E C -0.258 176.328 176.600 -0.023 0.000 0.935 77 E CA 0.365 56.756 56.400 -0.014 0.000 0.875 77 E CB 0.443 30.137 29.700 -0.010 0.000 0.841 77 E HN 0.320 nan 8.360 nan 0.000 0.477 78 E N 1.601 121.781 120.200 -0.033 0.000 1.936 78 E HA 0.160 4.510 4.350 -0.000 0.000 0.267 78 E C -0.786 175.773 176.600 -0.068 0.000 1.076 78 E CA -0.177 56.198 56.400 -0.041 0.000 0.870 78 E CB -0.100 29.577 29.700 -0.038 0.000 1.093 78 E HN 0.096 nan 8.360 nan 0.000 0.411 79 R N 1.596 122.057 120.500 -0.065 0.000 2.712 79 R HA 0.408 4.748 4.340 -0.000 0.000 0.272 79 R C -1.012 175.268 176.300 -0.033 0.000 1.032 79 R CA -0.943 55.098 56.100 -0.099 0.000 0.874 79 R CB 0.584 30.845 30.300 -0.066 0.000 1.256 79 R HN 0.324 nan 8.270 nan 0.000 0.468 80 H N 0.544 119.606 119.070 -0.014 0.000 2.690 80 H HA 0.094 4.650 4.556 -0.000 0.000 0.314 80 H C 1.104 176.351 175.328 -0.136 0.000 1.069 80 H CA -0.677 55.312 56.048 -0.098 0.000 1.436 80 H CB 1.641 31.356 29.762 -0.078 0.000 1.462 80 H HN 0.327 nan 8.280 nan 0.000 0.511 81 V N 3.364 123.187 119.914 -0.152 0.000 2.511 81 V HA -0.261 3.859 4.120 -0.000 0.000 0.257 81 V C 1.995 178.054 176.094 -0.058 0.000 1.088 81 V CA 2.217 64.387 62.300 -0.216 0.000 1.098 81 V CB -0.498 30.978 31.823 -0.579 0.000 0.674 81 V HN 1.037 nan 8.190 nan 0.000 0.470 82 G N -0.417 108.385 108.800 0.003 0.000 3.814 82 G HA2 0.182 4.142 3.960 -0.000 0.000 0.293 82 G HA3 0.182 4.142 3.960 -0.000 0.000 0.293 82 G C -0.395 174.589 174.900 0.141 0.000 1.243 82 G CA -0.257 44.937 45.100 0.157 0.000 1.053 82 G HN 0.394 nan 8.290 nan 0.000 0.562 83 D N 0.931 121.402 120.400 0.119 0.000 2.473 83 D HA 0.246 4.886 4.640 -0.000 0.000 0.226 83 D C 1.250 177.686 176.300 0.227 0.000 1.089 83 D CA -0.327 53.761 54.000 0.147 0.000 0.883 83 D CB 1.612 42.462 40.800 0.084 0.000 1.029 83 D HN 0.094 nan 8.370 nan 0.000 0.517 84 L N 1.073 122.500 121.223 0.341 0.000 2.592 84 L HA 0.221 4.560 4.340 -0.000 0.000 0.227 84 L C 1.610 178.653 176.870 0.287 0.000 1.127 84 L CA -0.013 55.025 54.840 0.331 0.000 0.884 84 L CB -0.339 42.012 42.059 0.487 0.000 1.065 84 L HN 0.551 nan 8.230 nan 0.000 0.457 85 G N 1.060 110.038 108.800 0.297 0.000 2.536 85 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.277 85 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.277 85 G C -0.018 174.959 174.900 0.130 0.000 1.155 85 G CA -0.160 45.051 45.100 0.185 0.000 0.960 85 G HN 0.325 nan 8.290 nan 0.000 0.544 86 N N -0.085 118.649 118.700 0.056 0.000 2.381 86 N HA 0.669 5.409 4.740 -0.000 0.000 0.294 86 N C -0.390 175.072 175.510 -0.079 0.000 1.216 86 N CA 0.303 53.361 53.050 0.014 0.000 0.803 86 N CB 2.459 40.943 38.487 -0.005 0.000 1.372 86 N HN 1.323 nan 8.380 nan 0.000 0.500 87 V N -2.053 117.810 119.914 -0.085 0.000 3.007 87 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 87 V C -0.411 175.667 176.094 -0.027 0.000 1.120 87 V CA -0.672 61.526 62.300 -0.169 0.000 0.980 87 V CB 1.618 33.222 31.823 -0.365 0.000 1.033 87 V HN 0.576 nan 8.190 nan 0.000 0.429 88 T N 3.114 117.648 114.554 -0.032 0.000 2.821 88 T HA 0.716 5.066 4.350 -0.000 0.000 0.307 88 T C 0.232 174.959 174.700 0.046 0.000 1.034 88 T CA 0.213 62.320 62.100 0.011 0.000 0.953 88 T CB 0.974 69.831 68.868 -0.019 0.000 0.968 88 T HN 1.368 nan 8.240 nan 0.000 0.462 89 A N 4.060 126.960 122.820 0.135 0.000 2.451 89 A HA 0.452 4.772 4.320 -0.000 0.000 0.266 89 A C 0.711 178.333 177.584 0.064 0.000 1.119 89 A CA -0.775 51.327 52.037 0.109 0.000 0.786 89 A CB -0.139 18.976 19.000 0.191 0.000 1.061 89 A HN 0.869 nan 8.150 nan 0.000 0.503 90 D N 2.226 122.645 120.400 0.032 0.000 2.314 90 D HA 0.016 4.656 4.640 -0.000 0.000 0.252 90 D C 1.082 177.396 176.300 0.024 0.000 1.295 90 D CA 0.162 54.173 54.000 0.020 0.000 0.995 90 D CB 0.256 41.062 40.800 0.009 0.000 1.125 90 D HN 0.519 nan 8.370 nan 0.000 0.537 91 K N -1.537 118.873 120.400 0.016 0.000 2.442 91 K HA -0.098 4.222 4.320 -0.000 0.000 0.198 91 K C 0.236 176.847 176.600 0.017 0.000 1.044 91 K CA 1.285 57.582 56.287 0.016 0.000 0.948 91 K CB -0.138 32.368 32.500 0.010 0.000 0.762 91 K HN 0.198 nan 8.250 nan 0.000 0.472 92 D N -0.063 120.346 120.400 0.016 0.000 2.363 92 D HA 0.109 4.749 4.640 -0.000 0.000 0.214 92 D C 0.942 177.250 176.300 0.014 0.000 1.093 92 D CA 0.675 54.683 54.000 0.013 0.000 0.837 92 D CB 0.893 41.698 40.800 0.008 0.000 0.948 92 D HN 0.450 nan 8.370 nan 0.000 0.507 93 G N 0.606 109.420 108.800 0.024 0.000 2.179 93 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 93 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 93 G C 0.441 175.347 174.900 0.009 0.000 0.977 93 G CA 0.251 45.365 45.100 0.023 0.000 0.641 93 G HN 0.291 nan 8.290 nan 0.000 0.533 94 V N 1.274 121.193 119.914 0.008 0.000 2.461 94 V HA 0.654 4.774 4.120 -0.000 0.000 0.275 94 V C 0.772 176.866 176.094 -0.000 0.000 1.047 94 V CA 0.036 62.336 62.300 0.000 0.000 0.955 94 V CB 1.318 33.142 31.823 0.001 0.000 0.988 94 V HN 1.114 nan 8.190 nan 0.000 0.471 95 A N 3.572 126.385 122.820 -0.012 0.000 2.249 95 A HA 0.548 4.868 4.320 -0.000 0.000 0.314 95 A C -0.286 177.274 177.584 -0.039 0.000 1.290 95 A CA -0.478 51.542 52.037 -0.027 0.000 0.893 95 A CB 0.408 19.382 19.000 -0.043 0.000 1.165 95 A HN 0.874 nan 8.150 nan 0.000 0.530 96 D N 2.875 123.252 120.400 -0.038 0.000 2.467 96 D HA 0.404 5.044 4.640 -0.000 0.000 0.220 96 D C -0.257 176.012 176.300 -0.051 0.000 1.103 96 D CA -0.032 53.953 54.000 -0.024 0.000 0.886 96 D CB 0.734 41.529 40.800 -0.007 0.000 1.025 96 D HN 0.242 nan 8.370 nan 0.000 0.514 97 V N 2.748 122.620 119.914 -0.069 0.000 2.686 97 V HA 0.414 4.534 4.120 -0.000 0.000 0.295 97 V C 0.459 176.556 176.094 0.006 0.000 1.055 97 V CA -0.180 62.049 62.300 -0.119 0.000 1.050 97 V CB 1.339 33.050 31.823 -0.187 0.000 0.984 97 V HN 0.618 nan 8.190 nan 0.000 0.482 98 S N 5.337 121.032 115.700 -0.009 0.000 2.333 98 S HA 0.547 5.016 4.470 -0.000 0.000 0.208 98 S C -1.129 173.488 174.600 0.027 0.000 0.911 98 S CA -0.536 57.697 58.200 0.057 0.000 1.075 98 S CB -0.108 63.107 63.200 0.025 0.000 1.293 98 S HN 0.525 nan 8.310 nan 0.000 0.396 99 I N 2.302 122.912 120.570 0.065 0.000 3.108 99 I HA 0.643 4.813 4.170 -0.000 0.000 0.312 99 I C -0.368 175.808 176.117 0.098 0.000 1.095 99 I CA -0.883 60.456 61.300 0.066 0.000 1.000 99 I CB 2.331 40.382 38.000 0.085 0.000 1.229 99 I HN 0.588 nan 8.210 nan 0.000 0.454 100 E N 2.170 122.424 120.200 0.090 0.000 2.294 100 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 100 E C -1.988 174.673 176.600 0.101 0.000 0.896 100 E CA -0.436 56.022 56.400 0.098 0.000 0.802 100 E CB 1.985 31.723 29.700 0.064 0.000 1.267 100 E HN 0.601 nan 8.360 nan 0.000 0.406 101 D N 1.384 121.861 120.400 0.129 0.000 2.490 101 D HA 0.448 5.088 4.640 -0.000 0.000 0.232 101 D C -0.483 175.886 176.300 0.116 0.000 1.053 101 D CA -0.504 53.571 54.000 0.124 0.000 0.914 101 D CB 2.028 42.923 40.800 0.158 0.000 1.431 101 D HN 0.217 nan 8.370 nan 0.000 0.483 102 S N 0.379 116.137 115.700 0.097 0.000 2.819 102 S HA 0.136 4.605 4.470 -0.000 0.000 0.249 102 S C 0.820 175.474 174.600 0.091 0.000 1.030 102 S CA -0.298 57.953 58.200 0.086 0.000 1.052 102 S CB 0.774 64.011 63.200 0.063 0.000 1.017 102 S HN 0.315 nan 8.310 nan 0.000 0.576 103 V N 1.942 121.920 119.914 0.107 0.000 2.672 103 V HA 0.270 4.390 4.120 -0.000 0.000 0.242 103 V C 1.062 177.260 176.094 0.172 0.000 1.059 103 V CA 0.458 62.830 62.300 0.121 0.000 1.081 103 V CB -0.185 31.685 31.823 0.079 0.000 0.752 103 V HN 0.580 nan 8.190 nan 0.000 0.472 104 I N -1.254 119.415 120.570 0.165 0.000 3.079 104 I HA 0.575 4.744 4.170 -0.000 0.000 0.295 104 I C 0.087 176.310 176.117 0.176 0.000 1.094 104 I CA 0.289 61.711 61.300 0.204 0.000 1.295 104 I CB 1.185 39.322 38.000 0.229 0.000 1.443 104 I HN 0.152 nan 8.210 nan 0.000 0.607 105 S N 2.004 117.809 115.700 0.175 0.000 2.567 105 S HA 0.452 4.921 4.470 -0.000 0.000 0.270 105 S C -0.345 174.307 174.600 0.086 0.000 1.152 105 S CA -0.853 57.416 58.200 0.115 0.000 0.835 105 S CB 1.392 64.630 63.200 0.064 0.000 1.115 105 S HN 0.704 nan 8.310 nan 0.000 0.459 106 L N 2.728 123.984 121.223 0.055 0.000 2.685 106 L HA 0.383 4.722 4.340 -0.000 0.000 0.233 106 L C -0.061 176.816 176.870 0.011 0.000 1.173 106 L CA -0.032 54.814 54.840 0.010 0.000 0.961 106 L CB -0.390 41.680 42.059 0.020 0.000 1.217 106 L HN 0.710 nan 8.230 nan 0.000 0.478 107 S N -1.945 113.769 115.700 0.024 0.000 2.586 107 S HA 0.741 5.211 4.470 -0.000 0.000 0.277 107 S C -0.301 174.303 174.600 0.008 0.000 1.131 107 S CA -0.283 57.925 58.200 0.014 0.000 0.848 107 S CB 1.904 65.111 63.200 0.011 0.000 1.091 107 S HN 0.375 nan 8.310 nan 0.000 0.453 108 G N 1.721 110.523 108.800 0.004 0.000 2.548 108 G HA2 -0.051 3.908 3.960 -0.000 0.000 0.208 108 G HA3 -0.051 3.908 3.960 -0.000 0.000 0.208 108 G C -0.118 174.786 174.900 0.006 0.000 1.308 108 G CA 0.512 45.601 45.100 -0.018 0.000 0.924 108 G HN 0.753 nan 8.290 nan 0.000 0.540 109 D N 0.188 120.563 120.400 -0.043 0.000 2.106 109 D HA -0.056 4.584 4.640 -0.000 0.000 0.191 109 D C 1.602 178.079 176.300 0.295 0.000 0.997 109 D CA 1.985 56.026 54.000 0.068 0.000 0.834 109 D CB -0.310 40.506 40.800 0.027 0.000 0.956 109 D HN 0.674 nan 8.370 nan 0.000 0.448 110 H N -0.868 118.313 119.070 0.186 0.000 2.579 110 H HA 0.365 4.921 4.556 -0.000 0.000 0.289 110 H C -0.006 175.596 175.328 0.457 0.000 1.270 110 H CA -0.580 55.694 56.048 0.377 0.000 1.060 110 H CB 0.209 29.983 29.762 0.020 0.000 1.554 110 H HN -0.148 nan 8.280 nan 0.000 0.515 111 S N 1.722 117.614 115.700 0.319 0.000 2.531 111 S HA 0.051 4.521 4.470 -0.000 0.000 0.279 111 S C 1.548 176.168 174.600 0.033 0.000 1.305 111 S CA -0.698 57.586 58.200 0.139 0.000 1.058 111 S CB 0.241 63.462 63.200 0.035 0.000 0.899 111 S HN 0.636 nan 8.310 nan 0.000 0.493 112 I N 3.463 124.034 120.570 0.002 0.000 3.578 112 I HA 0.239 4.408 4.170 -0.000 0.000 0.295 112 I C 0.190 176.162 176.117 -0.243 0.000 1.280 112 I CA -0.243 60.967 61.300 -0.149 0.000 1.347 112 I CB -0.162 37.788 38.000 -0.083 0.000 1.051 112 I HN 0.418 nan 8.210 nan 0.000 0.460 113 I N 3.710 124.164 120.570 -0.194 0.000 2.752 113 I HA 0.019 4.189 4.170 -0.000 0.000 0.289 113 I C 1.553 177.574 176.117 -0.160 0.000 1.197 113 I CA 1.527 62.721 61.300 -0.177 0.000 1.432 113 I CB -0.340 37.590 38.000 -0.117 0.000 1.359 113 I HN 0.605 nan 8.210 nan 0.000 0.571 114 G N 6.014 114.731 108.800 -0.139 0.000 2.179 114 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 114 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 114 G C 0.380 175.216 174.900 -0.107 0.000 0.977 114 G CA -0.202 44.835 45.100 -0.105 0.000 0.641 114 G HN 0.636 nan 8.290 nan 0.000 0.533 115 R N -0.044 120.365 120.500 -0.152 0.000 2.732 115 R HA 0.618 4.958 4.340 -0.000 0.000 0.278 115 R C -0.337 175.906 176.300 -0.094 0.000 0.976 115 R CA -0.514 55.503 56.100 -0.138 0.000 0.963 115 R CB 1.104 31.252 30.300 -0.253 0.000 1.150 115 R HN 0.115 nan 8.270 nan 0.000 0.478 116 T N 2.224 116.749 114.554 -0.049 0.000 2.869 116 T HA 0.206 4.555 4.350 -0.000 0.000 0.295 116 T C -0.393 174.265 174.700 -0.070 0.000 0.987 116 T CA -0.378 61.688 62.100 -0.056 0.000 1.109 116 T CB 0.623 69.462 68.868 -0.048 0.000 0.932 116 T HN 0.183 nan 8.240 nan 0.000 0.518 117 L N 5.137 126.304 121.223 -0.094 0.000 2.272 117 L HA 0.599 4.939 4.340 -0.000 0.000 0.289 117 L C -0.854 175.884 176.870 -0.219 0.000 1.032 117 L CA -0.313 54.450 54.840 -0.128 0.000 0.810 117 L CB 0.881 42.892 42.059 -0.081 0.000 1.205 117 L HN 0.412 nan 8.230 nan 0.000 0.422 118 V N 5.564 125.306 119.914 -0.286 0.000 2.581 118 V HA 0.506 4.626 4.120 -0.000 0.000 0.303 118 V C -0.408 175.527 176.094 -0.265 0.000 1.041 118 V CA -0.767 61.328 62.300 -0.341 0.000 0.907 118 V CB 1.941 33.420 31.823 -0.573 0.000 0.994 118 V HN 0.538 nan 8.190 nan 0.000 0.442 119 V N 4.644 124.432 119.914 -0.210 0.000 2.483 119 V HA 0.546 4.665 4.120 -0.000 0.000 0.295 119 V C -0.320 175.705 176.094 -0.114 0.000 1.035 119 V CA -0.252 62.037 62.300 -0.017 0.000 0.896 119 V CB 1.328 33.170 31.823 0.033 0.000 0.986 119 V HN 0.910 nan 8.190 nan 0.000 0.447 120 H N 3.590 122.698 119.070 0.063 0.000 2.544 120 H HA 0.304 4.859 4.556 -0.000 0.000 0.342 120 H C 0.551 175.987 175.328 0.179 0.000 1.185 120 H CA -0.229 55.882 56.048 0.104 0.000 1.264 120 H CB 2.041 31.878 29.762 0.126 0.000 1.607 120 H HN 0.799 nan 8.280 nan 0.000 0.550 121 E N 1.051 121.421 120.200 0.283 0.000 2.077 121 E HA -0.107 4.242 4.350 -0.000 0.000 0.193 121 E C -0.318 176.472 176.600 0.317 0.000 0.989 121 E CA 1.253 57.803 56.400 0.250 0.000 0.800 121 E CB 0.398 30.197 29.700 0.166 0.000 0.746 121 E HN 0.432 nan 8.360 nan 0.000 0.452 122 K N -0.953 119.596 120.400 0.250 0.000 2.378 122 K HA 0.567 4.887 4.320 -0.000 0.000 0.244 122 K C -0.878 175.765 176.600 0.071 0.000 1.039 122 K CA -0.669 55.684 56.287 0.110 0.000 0.863 122 K CB 1.644 34.193 32.500 0.081 0.000 1.326 122 K HN 0.002 nan 8.250 nan 0.000 0.460 123 A N 0.827 123.633 122.820 -0.023 0.000 2.406 123 A HA 0.085 4.405 4.320 -0.000 0.000 0.243 123 A C -0.508 177.098 177.584 0.037 0.000 1.082 123 A CA 0.147 52.174 52.037 -0.018 0.000 0.786 123 A CB 0.094 19.062 19.000 -0.053 0.000 1.029 123 A HN 0.711 nan 8.150 nan 0.000 0.495 124 D N -0.366 120.066 120.400 0.053 0.000 2.177 124 D HA 0.322 4.961 4.640 -0.000 0.000 0.247 124 D C 0.242 176.564 176.300 0.037 0.000 1.063 124 D CA -0.206 53.856 54.000 0.103 0.000 0.867 124 D CB 1.130 42.056 40.800 0.211 0.000 1.168 124 D HN 0.484 nan 8.370 nan 0.000 0.445 125 D N 3.552 123.969 120.400 0.027 0.000 2.324 125 D HA -0.024 4.616 4.640 -0.000 0.000 0.235 125 D C 0.991 177.242 176.300 -0.082 0.000 1.095 125 D CA -0.076 53.914 54.000 -0.017 0.000 0.871 125 D CB -0.619 40.182 40.800 0.001 0.000 0.906 125 D HN 0.547 nan 8.370 nan 0.000 0.522 126 L N -1.143 119.986 121.223 -0.156 0.000 4.137 126 L HA -0.274 4.066 4.340 -0.000 0.000 0.421 126 L C 1.408 178.088 176.870 -0.316 0.000 1.162 126 L CA 0.374 55.047 54.840 -0.277 0.000 0.978 126 L CB -2.161 39.809 42.059 -0.149 0.000 1.957 126 L HN 0.470 nan 8.230 nan 0.000 0.978 127 G N -1.139 107.491 108.800 -0.284 0.000 2.148 127 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 127 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 127 G C 0.582 175.430 174.900 -0.087 0.000 0.981 127 G CA 0.526 45.526 45.100 -0.167 0.000 0.670 127 G HN 0.330 nan 8.290 nan 0.000 0.528 128 K N 0.423 120.778 120.400 -0.075 0.000 2.576 128 K HA 0.345 4.665 4.320 -0.000 0.000 0.209 128 K C 1.837 178.421 176.600 -0.026 0.000 1.049 128 K CA 0.464 56.723 56.287 -0.046 0.000 1.140 128 K CB 0.643 33.114 32.500 -0.048 0.000 0.871 128 K HN 0.372 nan 8.250 nan 0.000 0.479 129 G N -0.032 108.759 108.800 -0.015 0.000 2.838 129 G HA2 0.165 4.125 3.960 -0.000 0.000 0.210 129 G HA3 0.165 4.125 3.960 -0.000 0.000 0.210 129 G C 1.061 175.963 174.900 0.003 0.000 1.153 129 G CA 0.561 45.660 45.100 -0.001 0.000 0.778 129 G HN 0.380 nan 8.290 nan 0.000 0.539 130 G N 0.603 109.403 108.800 0.000 0.000 3.206 130 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 130 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 130 G C 0.632 175.536 174.900 0.008 0.000 1.350 130 G CA 0.307 45.408 45.100 0.002 0.000 0.836 130 G HN 0.839 nan 8.290 nan 0.000 0.548 131 N N 1.651 120.359 118.700 0.013 0.000 2.416 131 N HA 0.115 4.855 4.740 -0.000 0.000 0.246 131 N C 1.223 176.745 175.510 0.020 0.000 1.260 131 N CA 1.052 54.111 53.050 0.016 0.000 0.897 131 N CB 0.797 39.295 38.487 0.020 0.000 1.110 131 N HN 0.356 nan 8.380 nan 0.000 0.439 132 E N 1.444 121.655 120.200 0.017 0.000 2.058 132 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 132 E C 1.361 177.978 176.600 0.028 0.000 0.997 132 E CA 1.145 57.557 56.400 0.019 0.000 0.801 132 E CB -0.177 29.531 29.700 0.013 0.000 0.746 132 E HN 0.666 nan 8.360 nan 0.000 0.450 133 E N 0.253 120.470 120.200 0.027 0.000 2.219 133 E HA -0.232 4.117 4.350 -0.000 0.000 0.198 133 E C 1.995 178.633 176.600 0.062 0.000 0.998 133 E CA 1.147 57.567 56.400 0.032 0.000 0.818 133 E CB -0.112 29.606 29.700 0.029 0.000 0.741 133 E HN 0.187 nan 8.360 nan 0.000 0.477 134 S N -0.098 115.640 115.700 0.063 0.000 2.374 134 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 134 S C 1.957 176.632 174.600 0.125 0.000 1.037 134 S CA 2.272 60.522 58.200 0.084 0.000 1.024 134 S CB -0.486 62.740 63.200 0.043 0.000 0.861 134 S HN 0.470 nan 8.310 nan 0.000 0.456 135 T N -1.663 112.942 114.554 0.085 0.000 3.148 135 T HA 0.303 4.653 4.350 -0.000 0.000 0.253 135 T C 1.220 175.996 174.700 0.128 0.000 1.134 135 T CA 0.193 62.350 62.100 0.094 0.000 1.051 135 T CB 0.099 68.990 68.868 0.038 0.000 0.959 135 T HN 0.480 nan 8.240 nan 0.000 0.525 136 E N 1.291 121.554 120.200 0.104 0.000 2.098 136 E HA 0.020 4.370 4.350 -0.000 0.000 0.196 136 E C 2.372 178.919 176.600 -0.088 0.000 0.955 136 E CA 1.035 57.462 56.400 0.046 0.000 0.936 136 E CB 0.120 29.810 29.700 -0.016 0.000 1.054 136 E HN 0.519 nan 8.360 nan 0.000 0.482 137 T N -2.528 111.981 114.554 -0.073 0.000 3.031 137 T HA 0.169 4.518 4.350 -0.000 0.000 0.254 137 T C 1.410 176.216 174.700 0.177 0.000 1.060 137 T CA 1.054 63.113 62.100 -0.069 0.000 1.135 137 T CB 0.540 69.396 68.868 -0.021 0.000 0.896 137 T HN 0.421 nan 8.240 nan 0.000 0.472 138 G N 1.952 110.932 108.800 0.301 0.000 2.132 138 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.228 138 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.228 138 G C 0.273 175.290 174.900 0.195 0.000 1.000 138 G CA 0.156 45.480 45.100 0.373 0.000 0.693 138 G HN 0.794 nan 8.290 nan 0.000 0.515 139 N N -2.227 116.560 118.700 0.145 0.000 2.693 139 N HA -0.220 4.519 4.740 -0.000 0.000 0.249 139 N C 1.553 177.133 175.510 0.116 0.000 1.119 139 N CA 1.940 55.055 53.050 0.109 0.000 0.717 139 N CB -1.374 37.160 38.487 0.079 0.000 1.071 139 N HN 1.588 nan 8.380 nan 0.000 0.555 140 A N -0.463 122.435 122.820 0.129 0.000 2.019 140 A HA 0.386 4.706 4.320 -0.000 0.000 0.219 140 A C 1.727 179.420 177.584 0.182 0.000 1.164 140 A CA 1.895 53.989 52.037 0.094 0.000 0.644 140 A CB -0.464 18.455 19.000 -0.135 0.000 0.805 140 A HN 1.447 nan 8.150 nan 0.000 0.449 141 G N -1.364 107.566 108.800 0.217 0.000 2.512 141 G HA2 0.078 4.038 3.960 -0.000 0.000 0.210 141 G HA3 0.078 4.038 3.960 -0.000 0.000 0.210 141 G C 0.237 175.337 174.900 0.334 0.000 1.295 141 G CA 0.209 45.448 45.100 0.232 0.000 0.934 141 G HN 1.606 nan 8.290 nan 0.000 0.554 142 S N -0.487 115.342 115.700 0.214 0.000 2.606 142 S HA 0.554 5.024 4.470 -0.000 0.000 0.257 142 S C 0.443 175.067 174.600 0.040 0.000 1.327 142 S CA 0.299 58.581 58.200 0.137 0.000 0.984 142 S CB 0.830 64.074 63.200 0.073 0.000 0.941 142 S HN 0.822 nan 8.310 nan 0.000 0.576 143 R N 1.113 121.553 120.500 -0.100 0.000 2.280 143 R HA 0.323 4.662 4.340 -0.000 0.000 0.326 143 R C 0.624 176.829 176.300 -0.159 0.000 1.080 143 R CA -0.289 55.633 56.100 -0.296 0.000 1.002 143 R CB 0.128 30.257 30.300 -0.283 0.000 1.136 143 R HN 0.601 nan 8.270 nan 0.000 0.509 144 L N 1.137 122.281 121.223 -0.132 0.000 2.131 144 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 144 L C 0.967 177.783 176.870 -0.090 0.000 1.092 144 L CA 1.059 55.850 54.840 -0.082 0.000 0.759 144 L CB -0.245 41.769 42.059 -0.076 0.000 0.903 144 L HN 0.617 nan 8.230 nan 0.000 0.435 145 A N -1.622 121.126 122.820 -0.119 0.000 2.586 145 A HA 0.595 4.915 4.320 -0.000 0.000 0.291 145 A C -1.079 176.425 177.584 -0.134 0.000 1.062 145 A CA -0.318 51.658 52.037 -0.102 0.000 0.666 145 A CB 1.108 20.063 19.000 -0.075 0.000 1.281 145 A HN 0.239 nan 8.150 nan 0.000 0.421 146 c N -1.484 117.048 118.600 -0.112 0.000 3.249 146 c HA 1.041 5.611 4.570 -0.000 0.000 0.350 146 c C 0.020 174.059 174.090 -0.086 0.000 1.431 146 c CA -0.069 56.182 56.329 -0.129 0.000 1.209 146 c CB 1.068 43.477 42.510 -0.168 0.000 1.546 146 c HN 2.768 nan 8.230 nan 0.000 0.450 147 G N -0.321 108.432 108.800 -0.080 0.000 2.616 147 G HA2 0.599 4.559 3.960 -0.000 0.000 0.294 147 G HA3 0.599 4.559 3.960 -0.000 0.000 0.294 147 G C -1.618 173.252 174.900 -0.050 0.000 1.489 147 G CA -0.257 44.811 45.100 -0.053 0.000 0.836 147 G HN 1.483 nan 8.290 nan 0.000 0.527 148 V N 1.586 121.474 119.914 -0.043 0.000 2.614 148 V HA 0.272 4.392 4.120 -0.000 0.000 0.291 148 V C 0.730 176.788 176.094 -0.061 0.000 1.049 148 V CA -0.239 62.030 62.300 -0.052 0.000 1.038 148 V CB 1.158 32.956 31.823 -0.043 0.000 0.980 148 V HN 0.538 nan 8.190 nan 0.000 0.481 149 I N 4.557 125.066 120.570 -0.102 0.000 2.379 149 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 149 I C 1.002 177.043 176.117 -0.127 0.000 1.063 149 I CA 0.463 61.672 61.300 -0.152 0.000 1.351 149 I CB 0.576 38.380 38.000 -0.326 0.000 1.410 149 I HN 0.751 nan 8.210 nan 0.000 0.505 150 G N 6.632 115.380 108.800 -0.086 0.000 2.471 150 G HA2 0.675 4.635 3.960 -0.000 0.000 0.332 150 G HA3 0.675 4.635 3.960 -0.000 0.000 0.332 150 G C -0.404 174.462 174.900 -0.058 0.000 1.176 150 G CA -0.789 44.272 45.100 -0.064 0.000 0.949 150 G HN 0.468 nan 8.290 nan 0.000 0.488 151 I N 0.919 121.463 120.570 -0.043 0.000 2.529 151 I HA 0.416 4.586 4.170 -0.000 0.000 0.284 151 I C 0.815 176.926 176.117 -0.011 0.000 1.082 151 I CA -0.047 61.236 61.300 -0.028 0.000 1.406 151 I CB 1.348 39.335 38.000 -0.021 0.000 1.405 151 I HN 0.531 nan 8.210 nan 0.000 0.548 152 A N 6.370 129.192 122.820 0.004 0.000 2.387 152 A HA 0.668 4.987 4.320 -0.000 0.000 0.303 152 A C -0.799 176.800 177.584 0.025 0.000 1.145 152 A CA -0.526 51.520 52.037 0.014 0.000 0.801 152 A CB 1.986 20.998 19.000 0.020 0.000 1.342 152 A HN 0.692 nan 8.150 nan 0.000 0.440 153 Q N 0.000 119.816 119.800 0.027 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 0.033 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481