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 2cbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFAGTWKMR SSENFDELLK ALGVNAMLRK VAVAAASKPH VEIRQDGDQF DATA SEQUENCE YIKTSTTVRT TEINFKVGEG FEEETVDGRK CRSLPTWENE NKIHCTQTLL DATA SEQUENCE EGDGPKTYWT RELANDELIL TFGADDVVCT RIYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.442 177.300 0.236 0.000 1.155 1 P CA 0.000 63.171 63.100 0.118 0.000 0.800 1 P CB 0.000 31.759 31.700 0.099 0.000 0.726 2 N N 0.732 119.512 118.700 0.134 0.000 2.485 2 N HA 0.389 5.129 4.740 -0.000 0.000 0.243 2 N C -0.248 175.423 175.510 0.268 0.000 0.987 2 N CA -0.474 52.705 53.050 0.214 0.000 0.940 2 N CB 0.213 38.771 38.487 0.118 0.000 1.122 2 N HN 0.240 nan 8.380 nan 0.000 0.509 3 F N 1.642 121.778 119.950 0.311 0.000 2.776 3 F HA 0.399 4.926 4.527 -0.000 0.000 0.300 3 F C 1.526 177.614 175.800 0.481 0.000 1.116 3 F CA -0.274 57.981 58.000 0.426 0.000 1.375 3 F CB -0.399 38.869 39.000 0.446 0.000 1.109 3 F HN 0.441 nan 8.300 nan 0.000 0.585 4 A N 0.514 123.602 122.820 0.446 0.000 2.483 4 A HA 0.522 4.842 4.320 -0.000 0.000 0.238 4 A C 0.903 178.616 177.584 0.215 0.000 1.070 4 A CA 0.886 53.094 52.037 0.286 0.000 0.770 4 A CB -0.604 18.472 19.000 0.126 0.000 1.008 4 A HN 0.623 nan 8.150 nan 0.000 0.497 5 G N -0.804 108.081 108.800 0.142 0.000 2.315 5 G HA2 0.430 4.389 3.960 -0.000 0.000 0.296 5 G HA3 0.430 4.389 3.960 -0.000 0.000 0.296 5 G C -0.320 174.540 174.900 -0.066 0.000 1.289 5 G CA 0.032 45.091 45.100 -0.068 0.000 0.996 5 G HN 1.706 nan 8.290 nan 0.000 0.487 6 T N -0.289 114.128 114.554 -0.229 0.000 2.807 6 T HA 0.675 5.025 4.350 -0.000 0.000 0.279 6 T C -1.387 173.202 174.700 -0.184 0.000 0.993 6 T CA -0.172 61.884 62.100 -0.074 0.000 0.970 6 T CB 0.562 69.474 68.868 0.072 0.000 0.950 6 T HN 0.717 nan 8.240 nan 0.000 0.441 7 W N 3.752 125.092 121.300 0.066 0.000 2.844 7 W HA 0.667 5.326 4.660 -0.000 0.000 0.340 7 W C -0.318 176.375 176.519 0.290 0.000 1.093 7 W CA -0.990 56.447 57.345 0.153 0.000 1.212 7 W CB 1.376 30.896 29.460 0.100 0.000 1.422 7 W HN 0.708 nan 8.180 nan 0.000 0.515 8 K N 1.422 122.148 120.400 0.543 0.000 2.385 8 K HA 0.788 5.108 4.320 -0.000 0.000 0.248 8 K C -0.971 175.759 176.600 0.218 0.000 0.955 8 K CA -1.040 55.475 56.287 0.379 0.000 0.816 8 K CB 2.586 35.210 32.500 0.206 0.000 1.250 8 K HN 0.610 nan 8.250 nan 0.000 0.434 9 M N 2.983 122.542 119.600 -0.068 0.000 2.162 9 M HA 0.136 4.616 4.480 -0.000 0.000 0.356 9 M C 0.900 177.074 176.300 -0.210 0.000 1.303 9 M CA -0.038 54.985 55.300 -0.462 0.000 1.116 9 M CB 0.847 33.099 32.600 -0.580 0.000 1.632 9 M HN 0.869 nan 8.290 nan 0.000 0.469 10 R N 1.882 122.262 120.500 -0.200 0.000 2.128 10 R HA 0.124 4.464 4.340 -0.000 0.000 0.211 10 R C -0.494 175.747 176.300 -0.099 0.000 1.067 10 R CA 1.038 57.085 56.100 -0.089 0.000 1.010 10 R CB 0.474 30.756 30.300 -0.029 0.000 0.922 10 R HN 0.826 nan 8.270 nan 0.000 0.457 11 S N -1.545 114.067 115.700 -0.147 0.000 2.558 11 S HA 0.355 4.825 4.470 -0.000 0.000 0.277 11 S C -1.133 173.395 174.600 -0.121 0.000 1.143 11 S CA -0.954 57.184 58.200 -0.103 0.000 0.865 11 S CB 1.704 64.874 63.200 -0.050 0.000 1.102 11 S HN 0.024 nan 8.310 nan 0.000 0.454 12 S N 0.179 115.834 115.700 -0.076 0.000 2.566 12 S HA 0.766 5.236 4.470 -0.000 0.000 0.298 12 S C -1.488 173.125 174.600 0.022 0.000 1.083 12 S CA -0.391 57.785 58.200 -0.040 0.000 0.978 12 S CB 1.739 64.901 63.200 -0.063 0.000 1.073 12 S HN 0.853 nan 8.310 nan 0.000 0.491 13 E N 1.949 122.190 120.200 0.069 0.000 2.313 13 E HA 0.340 4.690 4.350 -0.000 0.000 0.280 13 E C -0.946 175.724 176.600 0.115 0.000 0.898 13 E CA -0.412 56.034 56.400 0.077 0.000 0.803 13 E CB 0.463 30.195 29.700 0.054 0.000 1.286 13 E HN 0.754 nan 8.360 nan 0.000 0.401 14 N N 2.898 121.664 118.700 0.110 0.000 2.818 14 N HA -0.222 4.517 4.740 -0.000 0.000 0.250 14 N C 0.197 175.789 175.510 0.138 0.000 1.108 14 N CA 0.839 53.949 53.050 0.100 0.000 0.745 14 N CB -1.381 37.152 38.487 0.077 0.000 1.104 14 N HN 0.531 nan 8.380 nan 0.000 0.557 15 F N 1.529 121.496 119.950 0.029 0.000 2.186 15 F HA -0.075 4.452 4.527 -0.000 0.000 0.299 15 F C 2.197 177.994 175.800 -0.005 0.000 1.090 15 F CA 1.832 59.846 58.000 0.023 0.000 1.307 15 F CB 0.033 39.048 39.000 0.026 0.000 1.019 15 F HN 0.129 nan 8.300 nan 0.000 0.489 16 D N -0.098 120.287 120.400 -0.026 0.000 2.123 16 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 16 D C 1.815 178.034 176.300 -0.136 0.000 0.976 16 D CA 1.129 55.058 54.000 -0.118 0.000 0.831 16 D CB 0.046 40.837 40.800 -0.015 0.000 0.974 16 D HN 0.272 nan 8.370 nan 0.000 0.469 17 E N 0.729 120.888 120.200 -0.069 0.000 2.153 17 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 17 E C 2.204 178.747 176.600 -0.094 0.000 0.988 17 E CA 0.212 56.577 56.400 -0.058 0.000 0.811 17 E CB -0.429 29.262 29.700 -0.016 0.000 0.746 17 E HN 0.329 nan 8.360 nan 0.000 0.466 18 L N 0.671 121.814 121.223 -0.133 0.000 1.994 18 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 18 L C 2.282 179.008 176.870 -0.241 0.000 1.071 18 L CA 1.423 56.163 54.840 -0.166 0.000 0.745 18 L CB -0.483 41.461 42.059 -0.191 0.000 0.892 18 L HN 0.059 nan 8.230 nan 0.000 0.431 19 L N -0.810 120.192 121.223 -0.368 0.000 2.191 19 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 19 L C 2.563 179.318 176.870 -0.191 0.000 1.103 19 L CA 1.195 55.836 54.840 -0.331 0.000 0.769 19 L CB -0.640 41.172 42.059 -0.412 0.000 0.908 19 L HN 0.294 nan 8.230 nan 0.000 0.438 20 K N 0.328 120.637 120.400 -0.150 0.000 1.985 20 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 20 K C 2.273 178.824 176.600 -0.082 0.000 1.047 20 K CA 1.401 57.630 56.287 -0.095 0.000 0.932 20 K CB -0.343 32.115 32.500 -0.070 0.000 0.716 20 K HN 0.243 nan 8.250 nan 0.000 0.439 21 A N 1.342 124.115 122.820 -0.078 0.000 2.042 21 A HA -0.160 4.160 4.320 -0.000 0.000 0.222 21 A C 1.887 179.433 177.584 -0.064 0.000 1.167 21 A CA 1.453 53.456 52.037 -0.058 0.000 0.649 21 A CB -0.630 18.342 19.000 -0.047 0.000 0.809 21 A HN 0.234 nan 8.150 nan 0.000 0.457 22 L N -1.301 119.867 121.223 -0.092 0.000 2.592 22 L HA 0.231 4.571 4.340 -0.000 0.000 0.227 22 L C 1.446 178.269 176.870 -0.078 0.000 1.127 22 L CA 0.346 55.133 54.840 -0.089 0.000 0.884 22 L CB -0.368 41.617 42.059 -0.123 0.000 1.065 22 L HN 0.554 nan 8.230 nan 0.000 0.457 23 G N 1.016 109.773 108.800 -0.072 0.000 2.225 23 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.264 23 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.264 23 G C 0.032 174.894 174.900 -0.064 0.000 1.060 23 G CA 0.034 45.098 45.100 -0.060 0.000 0.833 23 G HN 0.120 nan 8.290 nan 0.000 0.498 24 V N 0.327 120.192 119.914 -0.082 0.000 2.546 24 V HA 0.343 4.462 4.120 -0.000 0.000 0.284 24 V C 1.002 177.059 176.094 -0.062 0.000 1.050 24 V CA -0.482 61.771 62.300 -0.078 0.000 0.981 24 V CB 1.520 33.279 31.823 -0.107 0.000 0.990 24 V HN 0.613 nan 8.190 nan 0.000 0.474 25 N N 3.905 122.577 118.700 -0.047 0.000 2.411 25 N HA 0.044 4.784 4.740 -0.000 0.000 0.261 25 N C 1.174 176.663 175.510 -0.035 0.000 1.248 25 N CA 0.754 53.783 53.050 -0.036 0.000 0.885 25 N CB 1.238 39.708 38.487 -0.027 0.000 1.062 25 N HN 0.803 nan 8.380 nan 0.000 0.471 26 A N 4.858 127.659 122.820 -0.031 0.000 1.971 26 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 26 A C 2.121 179.694 177.584 -0.019 0.000 1.182 26 A CA 1.808 53.829 52.037 -0.026 0.000 0.649 26 A CB -0.565 18.423 19.000 -0.020 0.000 0.818 26 A HN 0.867 nan 8.150 nan 0.000 0.458 27 M N -1.230 118.360 119.600 -0.016 0.000 2.349 27 M HA 0.020 4.500 4.480 -0.000 0.000 0.266 27 M C 1.982 178.277 176.300 -0.008 0.000 1.076 27 M CA 0.904 56.198 55.300 -0.009 0.000 1.126 27 M CB -0.276 32.320 32.600 -0.007 0.000 1.392 27 M HN 0.404 nan 8.290 nan 0.000 0.440 28 L N -0.630 120.584 121.223 -0.015 0.000 2.072 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 28 L C 2.559 179.421 176.870 -0.014 0.000 1.079 28 L CA 1.083 55.914 54.840 -0.014 0.000 0.752 28 L CB -0.519 41.525 42.059 -0.025 0.000 0.906 28 L HN 0.248 nan 8.230 nan 0.000 0.436 29 R N 0.248 120.730 120.500 -0.031 0.000 2.091 29 R HA -0.227 4.112 4.340 -0.000 0.000 0.238 29 R C 2.294 178.597 176.300 0.005 0.000 1.136 29 R CA 1.508 57.585 56.100 -0.038 0.000 0.959 29 R CB -0.324 29.938 30.300 -0.063 0.000 0.856 29 R HN 0.273 nan 8.270 nan 0.000 0.437 30 K N 0.814 121.218 120.400 0.005 0.000 2.032 30 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 30 K C 1.936 178.554 176.600 0.031 0.000 1.048 30 K CA 1.696 57.994 56.287 0.018 0.000 0.927 30 K CB 0.041 32.547 32.500 0.009 0.000 0.712 30 K HN 0.013 nan 8.250 nan 0.000 0.441 31 V N 1.004 120.933 119.914 0.026 0.000 2.270 31 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 31 V C 2.462 178.590 176.094 0.057 0.000 1.043 31 V CA 1.878 64.198 62.300 0.033 0.000 1.014 31 V CB -0.847 30.989 31.823 0.023 0.000 0.645 31 V HN 0.488 nan 8.190 nan 0.000 0.447 32 A N 0.246 123.109 122.820 0.072 0.000 1.851 32 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 32 A C 2.408 180.129 177.584 0.228 0.000 1.195 32 A CA 2.332 54.455 52.037 0.142 0.000 0.622 32 A CB -0.970 18.108 19.000 0.131 0.000 0.831 32 A HN 0.309 nan 8.150 nan 0.000 0.444 33 V N 0.017 120.069 119.914 0.230 0.000 2.324 33 V HA -0.321 3.799 4.120 -0.000 0.000 0.250 33 V C 3.030 179.199 176.094 0.125 0.000 1.060 33 V CA 2.188 64.644 62.300 0.261 0.000 1.042 33 V CB -1.432 30.496 31.823 0.175 0.000 0.650 33 V HN 0.665 nan 8.190 nan 0.000 0.450 34 A N 0.022 122.892 122.820 0.082 0.000 1.845 34 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 34 A C 2.462 180.065 177.584 0.032 0.000 1.195 34 A CA 2.322 54.386 52.037 0.045 0.000 0.616 34 A CB -0.997 18.025 19.000 0.036 0.000 0.832 34 A HN 0.593 nan 8.150 nan 0.000 0.443 35 A N -0.238 122.606 122.820 0.040 0.000 1.902 35 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 35 A C 2.450 180.032 177.584 -0.002 0.000 1.181 35 A CA 2.145 54.198 52.037 0.026 0.000 0.623 35 A CB -1.055 17.968 19.000 0.037 0.000 0.818 35 A HN 1.203 nan 8.150 nan 0.000 0.443 36 A N -0.530 122.273 122.820 -0.028 0.000 2.125 36 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 36 A C 2.275 179.762 177.584 -0.160 0.000 1.156 36 A CA 1.737 53.671 52.037 -0.171 0.000 0.671 36 A CB -0.650 18.055 19.000 -0.491 0.000 0.794 36 A HN 0.452 nan 8.150 nan 0.000 0.459 37 S N -0.358 115.295 115.700 -0.079 0.000 2.383 37 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 37 S C 0.798 175.366 174.600 -0.053 0.000 1.026 37 S CA 1.381 59.541 58.200 -0.066 0.000 0.981 37 S CB -0.055 63.129 63.200 -0.027 0.000 0.818 37 S HN 0.534 nan 8.310 nan 0.000 0.472 38 K N 1.707 122.093 120.400 -0.023 0.000 2.901 38 K HA 0.294 4.614 4.320 -0.000 0.000 0.199 38 K C -2.738 173.886 176.600 0.040 0.000 1.140 38 K CA -1.687 54.602 56.287 0.003 0.000 1.030 38 K CB 0.918 33.422 32.500 0.007 0.000 1.437 38 K HN 0.270 nan 8.250 nan 0.000 0.552 39 P HA 0.106 nan 4.420 nan 0.000 0.286 39 P C -0.947 176.498 177.300 0.242 0.000 1.261 39 P CA -0.319 62.857 63.100 0.126 0.000 0.821 39 P CB 1.055 32.828 31.700 0.122 0.000 1.013 40 H N 1.248 120.382 119.070 0.105 0.000 2.481 40 H HA 0.440 4.996 4.556 -0.000 0.000 0.333 40 H C -1.262 174.134 175.328 0.112 0.000 1.066 40 H CA -0.926 55.194 56.048 0.120 0.000 1.209 40 H CB 1.500 31.311 29.762 0.081 0.000 1.445 40 H HN 0.089 nan 8.280 nan 0.000 0.488 41 V N 5.568 125.431 119.914 -0.085 0.000 2.487 41 V HA 0.163 4.282 4.120 -0.000 0.000 0.298 41 V C -0.180 175.815 176.094 -0.166 0.000 1.028 41 V CA -0.696 61.509 62.300 -0.158 0.000 0.860 41 V CB 1.622 33.332 31.823 -0.187 0.000 0.991 41 V HN 0.777 nan 8.190 nan 0.000 0.427 42 E N 5.033 125.129 120.200 -0.173 0.000 2.158 42 E HA 0.646 4.995 4.350 -0.000 0.000 0.271 42 E C -1.511 175.120 176.600 0.051 0.000 0.911 42 E CA -0.575 55.802 56.400 -0.038 0.000 0.767 42 E CB 1.566 31.254 29.700 -0.019 0.000 1.120 42 E HN 0.653 nan 8.360 nan 0.000 0.405 43 I N 4.615 125.292 120.570 0.178 0.000 2.447 43 I HA 0.405 4.575 4.170 -0.000 0.000 0.287 43 I C -0.519 175.724 176.117 0.210 0.000 1.023 43 I CA -0.989 60.431 61.300 0.200 0.000 1.083 43 I CB 1.452 39.634 38.000 0.303 0.000 1.245 43 I HN 0.292 nan 8.210 nan 0.000 0.434 44 R N 5.433 126.058 120.500 0.208 0.000 2.445 44 R HA 0.518 4.858 4.340 -0.000 0.000 0.308 44 R C -0.809 175.470 176.300 -0.035 0.000 0.961 44 R CA -0.605 55.555 56.100 0.101 0.000 0.862 44 R CB 2.126 32.477 30.300 0.085 0.000 1.144 44 R HN 0.667 nan 8.270 nan 0.000 0.447 45 Q N 1.230 120.952 119.800 -0.130 0.000 2.397 45 Q HA 0.374 4.714 4.340 -0.000 0.000 0.275 45 Q C -1.475 174.375 176.000 -0.251 0.000 1.090 45 Q CA -0.552 55.025 55.803 -0.376 0.000 0.809 45 Q CB 2.151 30.588 28.738 -0.501 0.000 1.362 45 Q HN 0.370 nan 8.270 nan 0.000 0.431 46 D N 2.223 122.445 120.400 -0.296 0.000 2.381 46 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 46 D C 0.333 176.554 176.300 -0.131 0.000 1.297 46 D CA 1.017 54.924 54.000 -0.156 0.000 0.931 46 D CB 0.512 41.244 40.800 -0.114 0.000 1.334 46 D HN 0.896 nan 8.370 nan 0.000 0.535 47 G N 3.554 112.303 108.800 -0.086 0.000 2.556 47 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.283 47 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.283 47 G C 0.657 175.602 174.900 0.074 0.000 1.177 47 G CA 0.404 45.514 45.100 0.015 0.000 0.978 47 G HN 0.467 nan 8.290 nan 0.000 0.554 48 D N 1.334 121.853 120.400 0.199 0.000 2.363 48 D HA 0.151 4.790 4.640 -0.000 0.000 0.226 48 D C 1.309 177.733 176.300 0.206 0.000 1.020 48 D CA 0.928 55.154 54.000 0.376 0.000 0.892 48 D CB 0.219 41.250 40.800 0.385 0.000 0.900 48 D HN 0.423 nan 8.370 nan 0.000 0.531 49 Q N 0.145 119.923 119.800 -0.037 0.000 2.279 49 Q HA 0.310 4.650 4.340 -0.000 0.000 0.256 49 Q C -1.406 174.366 176.000 -0.380 0.000 0.937 49 Q CA 0.017 55.741 55.803 -0.131 0.000 0.933 49 Q CB 0.205 28.877 28.738 -0.110 0.000 1.189 49 Q HN -0.152 nan 8.270 nan 0.000 0.417 50 F N 3.316 122.939 119.950 -0.545 0.000 2.551 50 F HA 0.423 4.950 4.527 0.000 0.000 0.316 50 F C -1.115 174.358 175.800 -0.544 0.000 1.089 50 F CA -0.866 56.733 58.000 -0.669 0.000 0.915 50 F CB 1.552 39.798 39.000 -1.257 0.000 1.186 50 F HN 0.486 nan 8.300 nan 0.000 0.456 51 Y N 4.420 124.595 120.300 -0.208 0.000 2.338 51 Y HA 0.754 5.304 4.550 -0.000 0.000 0.333 51 Y C -1.503 174.357 175.900 -0.067 0.000 0.968 51 Y CA -1.291 56.724 58.100 -0.141 0.000 1.123 51 Y CB 1.071 39.469 38.460 -0.102 0.000 1.165 51 Y HN 0.472 nan 8.280 nan 0.000 0.452 52 I N 7.185 127.322 120.570 -0.722 0.000 2.468 52 I HA 0.347 4.517 4.170 -0.000 0.000 0.285 52 I C -1.067 174.657 176.117 -0.655 0.000 1.039 52 I CA -0.876 60.103 61.300 -0.534 0.000 1.074 52 I CB 1.896 39.722 38.000 -0.291 0.000 1.228 52 I HN 0.512 nan 8.210 nan 0.000 0.436 53 K N 4.829 124.903 120.400 -0.543 0.000 2.235 53 K HA 0.573 4.893 4.320 -0.000 0.000 0.266 53 K C -0.976 175.508 176.600 -0.193 0.000 0.980 53 K CA -0.253 55.839 56.287 -0.326 0.000 0.849 53 K CB 1.493 33.909 32.500 -0.141 0.000 1.098 53 K HN 0.492 nan 8.250 nan 0.000 0.445 54 T N 2.370 116.842 114.554 -0.137 0.000 2.791 54 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 54 T C -1.017 173.672 174.700 -0.019 0.000 0.999 54 T CA -0.556 61.492 62.100 -0.086 0.000 0.952 54 T CB 1.363 70.177 68.868 -0.090 0.000 0.938 54 T HN 0.438 nan 8.240 nan 0.000 0.444 55 S N 2.387 118.103 115.700 0.027 0.000 2.503 55 S HA 0.866 5.336 4.470 -0.000 0.000 0.301 55 S C 0.260 174.910 174.600 0.084 0.000 1.087 55 S CA -0.871 57.369 58.200 0.066 0.000 1.042 55 S CB 1.782 65.044 63.200 0.103 0.000 1.043 55 S HN 0.908 nan 8.310 nan 0.000 0.489 56 T N -1.436 113.154 114.554 0.060 0.000 2.716 56 T HA 0.448 4.798 4.350 -0.000 0.000 0.286 56 T C 0.857 175.583 174.700 0.044 0.000 1.052 56 T CA -0.593 61.538 62.100 0.050 0.000 1.024 56 T CB 0.767 69.655 68.868 0.034 0.000 1.349 56 T HN 0.274 nan 8.240 nan 0.000 0.525 57 T N 0.894 115.469 114.554 0.035 0.000 2.857 57 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 57 T C 1.910 176.626 174.700 0.028 0.000 1.048 57 T CA 1.652 63.770 62.100 0.030 0.000 1.139 57 T CB -0.391 68.491 68.868 0.023 0.000 0.874 57 T HN 0.788 nan 8.240 nan 0.000 0.455 58 V N -1.123 118.808 119.914 0.027 0.000 3.650 58 V HA 0.480 4.600 4.120 -0.000 0.000 0.271 58 V C 0.588 176.697 176.094 0.025 0.000 1.281 58 V CA -0.148 62.167 62.300 0.025 0.000 1.120 58 V CB -0.556 31.282 31.823 0.025 0.000 0.856 58 V HN 0.302 nan 8.190 nan 0.000 0.443 59 R N -0.499 120.018 120.500 0.028 0.000 2.579 59 R HA 0.520 4.860 4.340 -0.000 0.000 0.260 59 R C -1.702 174.613 176.300 0.026 0.000 1.103 59 R CA -0.078 56.037 56.100 0.025 0.000 0.942 59 R CB 2.019 32.333 30.300 0.023 0.000 1.251 59 R HN 0.263 nan 8.270 nan 0.000 0.450 60 T N 2.764 117.332 114.554 0.024 0.000 2.881 60 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 60 T C -0.862 173.846 174.700 0.013 0.000 1.000 60 T CA -0.563 61.550 62.100 0.022 0.000 0.978 60 T CB 1.666 70.554 68.868 0.034 0.000 0.997 60 T HN 0.628 nan 8.240 nan 0.000 0.443 61 T N 0.726 115.276 114.554 -0.006 0.000 2.829 61 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 61 T C -0.692 173.980 174.700 -0.047 0.000 0.999 61 T CA -0.900 61.192 62.100 -0.013 0.000 0.983 61 T CB 1.757 70.615 68.868 -0.018 0.000 0.968 61 T HN 0.483 nan 8.240 nan 0.000 0.446 62 E N 2.487 122.672 120.200 -0.025 0.000 2.182 62 E HA 0.484 4.834 4.350 -0.000 0.000 0.258 62 E C -0.354 176.226 176.600 -0.033 0.000 0.879 62 E CA -0.732 55.621 56.400 -0.077 0.000 0.754 62 E CB 1.385 31.114 29.700 0.049 0.000 1.162 62 E HN 0.785 nan 8.360 nan 0.000 0.419 63 I N 0.482 120.991 120.570 -0.102 0.000 2.648 63 I HA 0.672 4.842 4.170 -0.000 0.000 0.304 63 I C -0.676 175.429 176.117 -0.019 0.000 1.009 63 I CA -0.994 60.340 61.300 0.057 0.000 1.114 63 I CB 1.943 40.069 38.000 0.209 0.000 1.293 63 I HN 0.225 nan 8.210 nan 0.000 0.449 64 N N 4.029 122.759 118.700 0.051 0.000 2.310 64 N HA 0.744 5.484 4.740 -0.000 0.000 0.292 64 N C -1.399 174.013 175.510 -0.163 0.000 1.049 64 N CA -0.520 52.501 53.050 -0.047 0.000 0.849 64 N CB 1.780 40.317 38.487 0.084 0.000 1.532 64 N HN 0.742 nan 8.380 nan 0.000 0.479 65 F N 0.013 119.758 119.950 -0.341 0.000 2.773 65 F HA 0.600 5.127 4.527 -0.000 0.000 0.314 65 F C -1.525 174.173 175.800 -0.170 0.000 1.160 65 F CA -1.012 56.695 58.000 -0.489 0.000 0.920 65 F CB 1.194 39.378 39.000 -1.361 0.000 1.323 65 F HN 0.129 nan 8.300 nan 0.000 0.457 66 K N 2.143 122.638 120.400 0.158 0.000 2.502 66 K HA 0.495 4.815 4.320 -0.000 0.000 0.254 66 K C -1.325 175.422 176.600 0.245 0.000 0.947 66 K CA -0.638 55.744 56.287 0.158 0.000 0.834 66 K CB 2.041 34.606 32.500 0.109 0.000 1.112 66 K HN 0.725 nan 8.250 nan 0.000 0.427 67 V N 3.190 123.250 119.914 0.242 0.000 2.557 67 V HA 0.131 4.251 4.120 -0.000 0.000 0.301 67 V C 1.527 177.671 176.094 0.083 0.000 1.026 67 V CA 1.684 64.013 62.300 0.048 0.000 1.137 67 V CB 0.407 32.071 31.823 -0.266 0.000 0.917 67 V HN 1.081 nan 8.190 nan 0.000 0.484 68 G N 4.031 112.852 108.800 0.036 0.000 2.218 68 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.216 68 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.216 68 G C -0.056 174.889 174.900 0.075 0.000 0.994 68 G CA 0.009 45.148 45.100 0.066 0.000 0.637 68 G HN 0.653 nan 8.290 nan 0.000 0.505 69 E N 0.390 120.653 120.200 0.105 0.000 2.199 69 E HA 0.530 4.880 4.350 -0.000 0.000 0.265 69 E C 0.615 177.327 176.600 0.187 0.000 0.882 69 E CA -0.406 56.068 56.400 0.124 0.000 0.759 69 E CB 1.677 31.455 29.700 0.131 0.000 1.148 69 E HN 0.401 nan 8.360 nan 0.000 0.412 70 G N 2.303 111.187 108.800 0.140 0.000 2.544 70 G HA2 0.357 4.317 3.960 -0.000 0.000 0.242 70 G HA3 0.357 4.317 3.960 -0.000 0.000 0.242 70 G C -0.536 174.530 174.900 0.278 0.000 1.247 70 G CA 0.096 45.282 45.100 0.144 0.000 0.840 70 G HN 0.395 nan 8.290 nan 0.000 0.578 71 F N -1.888 118.067 119.950 0.008 0.000 2.745 71 F HA 0.697 5.224 4.527 -0.000 0.000 0.316 71 F C -0.702 175.117 175.800 0.032 0.000 1.155 71 F CA -1.767 56.261 58.000 0.048 0.000 0.937 71 F CB 1.179 40.248 39.000 0.116 0.000 1.361 71 F HN 0.428 nan 8.300 nan 0.000 0.472 72 E N 0.948 121.179 120.200 0.053 0.000 2.166 72 E HA 0.482 4.832 4.350 -0.000 0.000 0.275 72 E C -0.953 175.665 176.600 0.030 0.000 0.941 72 E CA -0.673 55.689 56.400 -0.064 0.000 0.784 72 E CB 2.406 32.115 29.700 0.015 0.000 1.115 72 E HN 0.764 nan 8.360 nan 0.000 0.399 73 E N 1.843 122.000 120.200 -0.072 0.000 2.391 73 E HA 0.451 4.801 4.350 -0.000 0.000 0.256 73 E C -0.891 175.710 176.600 0.002 0.000 0.975 73 E CA -0.891 55.538 56.400 0.049 0.000 0.881 73 E CB 1.292 31.080 29.700 0.146 0.000 1.728 73 E HN 0.269 nan 8.360 nan 0.000 0.446 74 E N 0.313 120.527 120.200 0.024 0.000 2.263 74 E HA 0.342 4.692 4.350 -0.000 0.000 0.264 74 E C -0.693 175.905 176.600 -0.002 0.000 0.923 74 E CA -0.844 55.555 56.400 -0.001 0.000 0.802 74 E CB 2.053 31.752 29.700 -0.002 0.000 1.228 74 E HN 0.621 nan 8.360 nan 0.000 0.417 75 T N -2.074 112.465 114.554 -0.026 0.000 2.732 75 T HA 0.075 4.425 4.350 -0.000 0.000 0.287 75 T C 1.367 176.009 174.700 -0.095 0.000 0.993 75 T CA -0.722 61.354 62.100 -0.040 0.000 0.966 75 T CB 0.496 69.332 68.868 -0.053 0.000 1.047 75 T HN 0.173 nan 8.240 nan 0.000 0.527 76 V N 1.622 121.425 119.914 -0.186 0.000 2.490 76 V HA -0.090 4.030 4.120 -0.000 0.000 0.250 76 V C 1.962 177.948 176.094 -0.180 0.000 1.061 76 V CA 2.037 64.164 62.300 -0.289 0.000 1.064 76 V CB -0.980 30.530 31.823 -0.521 0.000 0.670 76 V HN 1.019 nan 8.190 nan 0.000 0.461 77 D N -0.371 119.939 120.400 -0.150 0.000 2.370 77 D HA 0.233 4.873 4.640 -0.000 0.000 0.230 77 D C 1.517 177.773 176.300 -0.073 0.000 1.143 77 D CA 0.648 54.580 54.000 -0.113 0.000 0.834 77 D CB 0.095 40.826 40.800 -0.115 0.000 0.944 77 D HN 0.411 nan 8.370 nan 0.000 0.504 78 G N 0.806 109.570 108.800 -0.061 0.000 2.234 78 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 78 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 78 G C 0.423 175.303 174.900 -0.032 0.000 0.987 78 G CA -0.057 45.020 45.100 -0.038 0.000 0.625 78 G HN 0.478 nan 8.290 nan 0.000 0.532 79 R N 0.833 121.309 120.500 -0.040 0.000 2.570 79 R HA 0.358 4.698 4.340 -0.000 0.000 0.277 79 R C 0.663 176.945 176.300 -0.030 0.000 1.039 79 R CA 0.155 56.235 56.100 -0.034 0.000 1.065 79 R CB 0.543 30.820 30.300 -0.039 0.000 0.964 79 R HN 0.315 nan 8.270 nan 0.000 0.428 80 K N 2.976 123.361 120.400 -0.025 0.000 2.322 80 K HA 0.176 4.496 4.320 -0.000 0.000 0.283 80 K C -0.369 176.207 176.600 -0.040 0.000 1.042 80 K CA -0.418 55.854 56.287 -0.025 0.000 0.958 80 K CB 0.431 32.922 32.500 -0.016 0.000 0.984 80 K HN 0.781 nan 8.250 nan 0.000 0.473 81 C N 1.715 120.980 119.300 -0.057 0.000 3.213 81 C HA 0.723 5.183 4.460 -0.000 0.000 0.319 81 C C -1.092 173.818 174.990 -0.134 0.000 1.386 81 C CA -1.355 57.612 59.018 -0.084 0.000 1.494 81 C CB 1.429 29.118 27.740 -0.086 0.000 1.905 81 C HN 0.906 nan 8.230 nan 0.000 0.456 82 R N 1.153 121.562 120.500 -0.150 0.000 2.294 82 R HA 0.712 5.052 4.340 -0.000 0.000 0.319 82 R C -0.662 175.462 176.300 -0.293 0.000 0.984 82 R CA 0.175 56.158 56.100 -0.195 0.000 0.861 82 R CB 1.027 31.253 30.300 -0.124 0.000 1.104 82 R HN 0.955 nan 8.270 nan 0.000 0.451 83 S N 4.204 119.598 115.700 -0.510 0.000 2.537 83 S HA 0.563 5.033 4.470 -0.000 0.000 0.301 83 S C -0.810 173.519 174.600 -0.452 0.000 1.092 83 S CA -0.707 57.107 58.200 -0.642 0.000 1.048 83 S CB 1.183 63.664 63.200 -1.199 0.000 1.053 83 S HN 0.514 nan 8.310 nan 0.000 0.501 84 L N 4.190 125.218 121.223 -0.325 0.000 2.433 84 L HA 0.370 4.710 4.340 -0.000 0.000 0.256 84 L C -2.365 174.359 176.870 -0.244 0.000 1.063 84 L CA -1.764 52.963 54.840 -0.188 0.000 0.922 84 L CB 1.591 43.566 42.059 -0.141 0.000 1.238 84 L HN 0.360 nan 8.230 nan 0.000 0.466 85 P HA 0.239 nan 4.420 nan 0.000 0.276 85 P C -0.641 176.484 177.300 -0.292 0.000 1.230 85 P CA 0.013 62.869 63.100 -0.406 0.000 0.776 85 P CB 1.805 33.223 31.700 -0.471 0.000 0.888 86 T N 2.325 116.677 114.554 -0.337 0.000 2.923 86 T HA 0.224 4.574 4.350 -0.000 0.000 0.311 86 T C -1.232 173.334 174.700 -0.224 0.000 1.183 86 T CA -0.283 61.693 62.100 -0.207 0.000 1.020 86 T CB 0.701 69.526 68.868 -0.072 0.000 1.165 86 T HN 0.278 nan 8.240 nan 0.000 0.482 87 W N 2.442 123.753 121.300 0.019 0.000 2.507 87 W HA 0.319 4.979 4.660 -0.000 0.000 0.334 87 W C 1.617 178.155 176.519 0.031 0.000 1.165 87 W CA -0.250 57.120 57.345 0.042 0.000 1.460 87 W CB 0.396 29.896 29.460 0.067 0.000 1.404 87 W HN 0.897 nan 8.180 nan 0.000 0.435 88 E N 2.382 122.724 120.200 0.238 0.000 2.106 88 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 88 E C 0.517 177.214 176.600 0.163 0.000 0.984 88 E CA 1.392 57.875 56.400 0.138 0.000 0.806 88 E CB 0.275 30.039 29.700 0.106 0.000 0.750 88 E HN 0.645 nan 8.360 nan 0.000 0.458 89 N N -2.299 116.547 118.700 0.244 0.000 3.243 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.280 89 N C 0.159 175.797 175.510 0.213 0.000 1.545 89 N CA -0.412 52.745 53.050 0.180 0.000 0.854 89 N CB 0.353 38.917 38.487 0.128 0.000 1.612 89 N HN -0.126 nan 8.380 nan 0.000 0.577 90 E N -0.955 119.294 120.200 0.082 0.000 2.130 90 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 90 E C -0.030 176.601 176.600 0.052 0.000 0.998 90 E CA 1.476 57.855 56.400 -0.035 0.000 0.806 90 E CB -0.099 29.573 29.700 -0.046 0.000 0.738 90 E HN 0.515 nan 8.360 nan 0.000 0.459 91 N N 0.146 118.976 118.700 0.217 0.000 2.204 91 N HA 0.073 4.813 4.740 -0.000 0.000 0.219 91 N C -0.733 175.117 175.510 0.568 0.000 1.151 91 N CA 0.081 53.344 53.050 0.356 0.000 0.867 91 N CB 1.082 39.663 38.487 0.157 0.000 1.043 91 N HN -0.002 nan 8.380 nan 0.000 0.516 92 K N 1.156 121.899 120.400 0.573 0.000 2.443 92 K HA 0.469 4.788 4.320 -0.000 0.000 0.252 92 K C -1.196 175.614 176.600 0.349 0.000 0.933 92 K CA -0.437 56.115 56.287 0.442 0.000 0.792 92 K CB 1.715 34.380 32.500 0.274 0.000 1.185 92 K HN -0.122 nan 8.250 nan 0.000 0.425 93 I N 3.369 123.994 120.570 0.092 0.000 2.377 93 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 93 I C -0.453 175.554 176.117 -0.184 0.000 0.987 93 I CA -0.936 60.216 61.300 -0.247 0.000 1.185 93 I CB 1.408 39.082 38.000 -0.544 0.000 1.341 93 I HN 0.651 nan 8.210 nan 0.000 0.455 94 H N 5.343 124.218 119.070 -0.324 0.000 2.469 94 H HA 0.504 5.060 4.556 -0.000 0.000 0.342 94 H C -1.390 173.576 175.328 -0.603 0.000 1.115 94 H CA -0.376 55.469 56.048 -0.338 0.000 1.204 94 H CB 1.653 31.291 29.762 -0.206 0.000 1.492 94 H HN 0.664 nan 8.280 nan 0.000 0.499 95 C N 5.473 123.978 119.300 -1.325 0.000 2.381 95 C HA 0.480 4.939 4.460 -0.000 0.000 0.328 95 C C -0.414 174.054 174.990 -0.870 0.000 1.190 95 C CA -0.275 57.995 59.018 -1.248 0.000 1.369 95 C CB -0.126 26.235 27.740 -2.299 0.000 2.029 95 C HN 0.962 nan 8.230 nan 0.000 0.448 96 T N 5.550 119.834 114.554 -0.450 0.000 2.882 96 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 96 T C -0.541 174.021 174.700 -0.230 0.000 0.992 96 T CA -0.042 61.929 62.100 -0.215 0.000 1.076 96 T CB 1.023 69.838 68.868 -0.088 0.000 0.961 96 T HN 0.784 nan 8.240 nan 0.000 0.490 97 Q N 1.454 121.174 119.800 -0.134 0.000 2.356 97 Q HA 0.565 4.905 4.340 -0.000 0.000 0.270 97 Q C -0.729 175.223 176.000 -0.079 0.000 1.058 97 Q CA -0.972 54.753 55.803 -0.129 0.000 0.802 97 Q CB 2.095 30.781 28.738 -0.086 0.000 1.303 97 Q HN 0.741 nan 8.270 nan 0.000 0.444 98 T N -0.558 113.942 114.554 -0.091 0.000 2.840 98 T HA 0.517 4.867 4.350 -0.000 0.000 0.287 98 T C -0.083 174.580 174.700 -0.062 0.000 0.991 98 T CA -0.802 61.261 62.100 -0.063 0.000 0.964 98 T CB 0.574 69.405 68.868 -0.061 0.000 0.954 98 T HN 0.399 nan 8.240 nan 0.000 0.438 99 L N 3.907 125.102 121.223 -0.046 0.000 2.525 99 L HA 0.133 4.473 4.340 -0.000 0.000 0.278 99 L C 1.691 178.537 176.870 -0.040 0.000 1.218 99 L CA -0.449 54.365 54.840 -0.043 0.000 0.878 99 L CB 0.328 42.367 42.059 -0.033 0.000 1.127 99 L HN 0.692 nan 8.230 nan 0.000 0.492 100 L N 1.748 122.948 121.223 -0.040 0.000 2.007 100 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 100 L C 0.815 177.671 176.870 -0.025 0.000 1.073 100 L CA 1.310 56.130 54.840 -0.033 0.000 0.744 100 L CB -0.087 41.955 42.059 -0.030 0.000 0.898 100 L HN 0.657 nan 8.230 nan 0.000 0.435 101 E N -0.980 119.206 120.200 -0.023 0.000 2.183 101 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 101 E C -0.090 176.499 176.600 -0.020 0.000 0.919 101 E CA 0.138 56.526 56.400 -0.019 0.000 0.781 101 E CB 1.871 31.562 29.700 -0.015 0.000 1.140 101 E HN 0.252 nan 8.360 nan 0.000 0.402 102 G N 3.077 111.866 108.800 -0.018 0.000 2.660 102 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 102 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 102 G C -1.143 173.746 174.900 -0.019 0.000 1.345 102 G CA -0.178 44.911 45.100 -0.018 0.000 0.877 102 G HN 0.694 nan 8.290 nan 0.000 0.549 103 D N -1.372 119.017 120.400 -0.018 0.000 2.596 103 D HA 0.865 5.505 4.640 -0.000 0.000 0.234 103 D C 0.402 176.691 176.300 -0.019 0.000 1.181 103 D CA 0.386 54.375 54.000 -0.018 0.000 0.856 103 D CB 1.472 42.263 40.800 -0.015 0.000 1.498 103 D HN 1.768 nan 8.370 nan 0.000 0.446 104 G N -0.778 108.012 108.800 -0.018 0.000 2.494 104 G HA2 0.556 4.516 3.960 -0.000 0.000 0.308 104 G HA3 0.556 4.516 3.960 -0.000 0.000 0.308 104 G C -2.813 172.080 174.900 -0.012 0.000 1.263 104 G CA -0.965 44.124 45.100 -0.018 0.000 0.840 104 G HN 0.564 nan 8.290 nan 0.000 0.479 105 P HA 0.329 nan 4.420 nan 0.000 0.271 105 P C -0.645 176.663 177.300 0.013 0.000 1.218 105 P CA -0.321 62.779 63.100 -0.000 0.000 0.780 105 P CB 0.596 32.291 31.700 -0.008 0.000 0.901 106 K N 2.338 122.758 120.400 0.033 0.000 2.378 106 K HA 0.196 4.516 4.320 -0.000 0.000 0.288 106 K C 0.321 176.987 176.600 0.111 0.000 1.057 106 K CA 0.281 56.602 56.287 0.057 0.000 0.971 106 K CB -0.174 32.361 32.500 0.057 0.000 0.975 106 K HN 0.604 nan 8.250 nan 0.000 0.475 107 T N 0.816 115.427 114.554 0.095 0.000 2.932 107 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 107 T C -0.499 174.299 174.700 0.163 0.000 1.039 107 T CA -0.753 61.405 62.100 0.097 0.000 1.024 107 T CB 1.216 70.091 68.868 0.012 0.000 1.090 107 T HN 0.505 nan 8.240 nan 0.000 0.496 108 Y N -1.637 118.667 120.300 0.007 0.000 2.713 108 Y HA 0.743 5.293 4.550 -0.000 0.000 0.335 108 Y C -1.973 173.948 175.900 0.035 0.000 1.222 108 Y CA -2.139 55.883 58.100 -0.131 0.000 1.061 108 Y CB 0.780 39.097 38.460 -0.238 0.000 1.314 108 Y HN 1.040 nan 8.280 nan 0.000 0.453 109 W N 0.641 121.814 121.300 -0.213 0.000 3.062 109 W HA 0.767 5.427 4.660 -0.000 0.000 0.336 109 W C -2.013 174.355 176.519 -0.252 0.000 1.224 109 W CA -0.808 56.364 57.345 -0.289 0.000 1.159 109 W CB 1.649 30.993 29.460 -0.192 0.000 1.454 109 W HN 1.073 nan 8.180 nan 0.000 0.569 110 T N -0.149 114.560 114.554 0.258 0.000 3.032 110 T HA 0.565 4.915 4.350 -0.000 0.000 0.312 110 T C -1.102 173.735 174.700 0.229 0.000 1.078 110 T CA -0.937 61.276 62.100 0.188 0.000 1.028 110 T CB 2.364 71.320 68.868 0.147 0.000 1.091 110 T HN 0.563 nan 8.240 nan 0.000 0.457 111 R N 1.743 122.401 120.500 0.264 0.000 2.387 111 R HA 0.590 4.930 4.340 -0.000 0.000 0.314 111 R C -0.648 175.803 176.300 0.253 0.000 0.958 111 R CA -0.730 55.451 56.100 0.134 0.000 0.846 111 R CB 1.994 32.294 30.300 0.000 0.000 1.147 111 R HN 0.813 nan 8.270 nan 0.000 0.447 112 E N 3.361 123.695 120.200 0.223 0.000 2.248 112 E HA 0.230 4.580 4.350 -0.000 0.000 0.267 112 E C -1.519 175.145 176.600 0.107 0.000 0.877 112 E CA -0.941 55.608 56.400 0.248 0.000 0.759 112 E CB 1.555 31.347 29.700 0.153 0.000 1.182 112 E HN 0.208 nan 8.360 nan 0.000 0.418 113 L N 4.021 125.241 121.223 -0.005 0.000 2.262 113 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 113 L C -1.295 175.532 176.870 -0.072 0.000 1.035 113 L CA -0.153 54.538 54.840 -0.249 0.000 0.820 113 L CB 0.971 42.585 42.059 -0.742 0.000 1.204 113 L HN 0.585 nan 8.230 nan 0.000 0.424 114 A N 4.243 127.050 122.820 -0.021 0.000 2.411 114 A HA 0.560 4.880 4.320 -0.000 0.000 0.285 114 A C -0.172 177.434 177.584 0.036 0.000 1.129 114 A CA -0.582 51.465 52.037 0.017 0.000 0.736 114 A CB 0.425 19.445 19.000 0.033 0.000 1.186 114 A HN 0.730 nan 8.150 nan 0.000 0.445 115 N N 2.627 121.347 118.700 0.034 0.000 2.756 115 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 115 N C 0.150 175.701 175.510 0.068 0.000 1.062 115 N CA 1.431 54.507 53.050 0.043 0.000 0.696 115 N CB -0.640 37.872 38.487 0.041 0.000 0.946 115 N HN 0.994 nan 8.380 nan 0.000 0.548 116 D N -1.116 119.334 120.400 0.084 0.000 3.077 116 D HA -0.196 4.444 4.640 -0.000 0.000 0.217 116 D C -0.693 175.774 176.300 0.277 0.000 1.162 116 D CA 1.508 55.596 54.000 0.147 0.000 0.943 116 D CB -0.488 40.361 40.800 0.082 0.000 1.122 116 D HN 0.713 nan 8.370 nan 0.000 0.413 117 E N -0.073 120.253 120.200 0.209 0.000 2.183 117 E HA 0.420 4.770 4.350 -0.000 0.000 0.271 117 E C -0.373 176.268 176.600 0.069 0.000 0.919 117 E CA -1.018 55.519 56.400 0.229 0.000 0.781 117 E CB 1.991 31.771 29.700 0.134 0.000 1.140 117 E HN 0.021 nan 8.360 nan 0.000 0.402 118 L N 4.371 125.546 121.223 -0.079 0.000 2.259 118 L HA 0.320 4.660 4.340 -0.000 0.000 0.288 118 L C -1.223 175.592 176.870 -0.091 0.000 1.051 118 L CA -0.381 54.248 54.840 -0.351 0.000 0.824 118 L CB 0.321 41.726 42.059 -1.091 0.000 1.206 118 L HN 0.412 nan 8.230 nan 0.000 0.429 119 I N 6.168 126.716 120.570 -0.038 0.000 2.301 119 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 119 I C -0.301 175.804 176.117 -0.020 0.000 1.046 119 I CA -0.061 61.245 61.300 0.010 0.000 1.282 119 I CB 1.111 39.129 38.000 0.030 0.000 1.409 119 I HN 0.455 nan 8.210 nan 0.000 0.484 120 L N 7.109 128.309 121.223 -0.039 0.000 2.309 120 L HA 0.688 5.028 4.340 -0.000 0.000 0.282 120 L C -0.228 176.515 176.870 -0.211 0.000 1.036 120 L CA 0.419 55.150 54.840 -0.182 0.000 0.806 120 L CB 1.515 43.421 42.059 -0.256 0.000 1.220 120 L HN 0.561 nan 8.230 nan 0.000 0.429 121 T N 5.247 119.636 114.554 -0.274 0.000 2.848 121 T HA 0.576 4.925 4.350 -0.000 0.000 0.285 121 T C -1.142 173.356 174.700 -0.337 0.000 0.995 121 T CA -0.021 61.965 62.100 -0.190 0.000 0.970 121 T CB 0.605 69.476 68.868 0.006 0.000 0.976 121 T HN 0.235 nan 8.240 nan 0.000 0.441 122 F N 1.671 121.588 119.950 -0.055 0.000 2.467 122 F HA 0.657 5.184 4.527 -0.000 0.000 0.336 122 F C 0.772 176.384 175.800 -0.314 0.000 1.123 122 F CA -0.903 56.997 58.000 -0.167 0.000 0.964 122 F CB 1.914 40.898 39.000 -0.028 0.000 1.136 122 F HN 0.665 nan 8.300 nan 0.000 0.447 123 G N 1.300 109.776 108.800 -0.539 0.000 2.415 123 G HA2 0.660 4.620 3.960 -0.000 0.000 0.327 123 G HA3 0.660 4.620 3.960 -0.000 0.000 0.327 123 G C -1.488 173.311 174.900 -0.168 0.000 1.182 123 G CA -0.907 43.918 45.100 -0.459 0.000 0.924 123 G HN 0.859 nan 8.290 nan 0.000 0.470 124 A N 3.257 126.076 122.820 -0.001 0.000 2.702 124 A HA 0.661 4.981 4.320 -0.000 0.000 0.305 124 A C 0.348 177.966 177.584 0.057 0.000 1.213 124 A CA -0.316 51.730 52.037 0.014 0.000 0.745 124 A CB 0.104 19.084 19.000 -0.033 0.000 1.161 124 A HN 0.760 nan 8.150 nan 0.000 0.445 125 D N 0.849 121.310 120.400 0.103 0.000 3.685 125 D HA -0.211 4.429 4.640 -0.000 0.000 0.152 125 D C 0.232 176.595 176.300 0.104 0.000 0.966 125 D CA 1.728 55.782 54.000 0.091 0.000 1.085 125 D CB -0.540 40.288 40.800 0.045 0.000 0.521 125 D HN 0.568 nan 8.370 nan 0.000 0.543 126 D N 0.664 121.104 120.400 0.066 0.000 2.269 126 D HA -0.002 4.638 4.640 -0.000 0.000 0.208 126 D C 0.661 177.003 176.300 0.070 0.000 0.963 126 D CA 0.504 54.543 54.000 0.064 0.000 0.864 126 D CB 0.135 40.959 40.800 0.040 0.000 0.936 126 D HN 0.058 nan 8.370 nan 0.000 0.505 127 V N 1.728 121.677 119.914 0.058 0.000 2.614 127 V HA 0.123 4.243 4.120 -0.000 0.000 0.291 127 V C 0.458 176.595 176.094 0.070 0.000 1.049 127 V CA -0.261 62.068 62.300 0.049 0.000 1.038 127 V CB 1.770 33.604 31.823 0.018 0.000 0.980 127 V HN -0.198 nan 8.190 nan 0.000 0.481 128 V N 4.313 124.273 119.914 0.077 0.000 2.531 128 V HA 0.359 4.479 4.120 -0.000 0.000 0.301 128 V C -0.237 175.916 176.094 0.098 0.000 1.034 128 V CA -0.522 61.834 62.300 0.094 0.000 0.865 128 V CB 1.754 33.646 31.823 0.115 0.000 0.995 128 V HN 1.044 nan 8.190 nan 0.000 0.424 129 C N 4.510 123.888 119.300 0.130 0.000 2.303 129 C HA 0.796 5.256 4.460 -0.000 0.000 0.326 129 C C 0.431 175.509 174.990 0.146 0.000 1.285 129 C CA 0.091 59.218 59.018 0.182 0.000 1.675 129 C CB 0.432 28.364 27.740 0.319 0.000 2.289 129 C HN 0.953 nan 8.230 nan 0.000 0.512 130 T N 6.266 120.886 114.554 0.110 0.000 2.786 130 T HA 0.503 4.853 4.350 -0.000 0.000 0.283 130 T C -0.525 174.200 174.700 0.043 0.000 0.992 130 T CA -0.363 61.773 62.100 0.060 0.000 0.954 130 T CB 0.661 69.559 68.868 0.049 0.000 0.934 130 T HN 0.730 nan 8.240 nan 0.000 0.440 131 R N 2.733 123.243 120.500 0.017 0.000 2.409 131 R HA 0.507 4.847 4.340 -0.000 0.000 0.313 131 R C -0.557 175.735 176.300 -0.014 0.000 0.953 131 R CA -0.838 55.246 56.100 -0.026 0.000 0.849 131 R CB 1.300 31.606 30.300 0.011 0.000 1.171 131 R HN 0.457 nan 8.270 nan 0.000 0.458 132 I N 3.873 124.389 120.570 -0.089 0.000 2.353 132 I HA 0.287 4.457 4.170 -0.000 0.000 0.293 132 I C -0.288 175.768 176.117 -0.101 0.000 0.992 132 I CA -0.614 60.672 61.300 -0.025 0.000 1.268 132 I CB 0.556 38.548 38.000 -0.012 0.000 1.387 132 I HN 0.505 nan 8.210 nan 0.000 0.478 133 Y N 4.251 124.548 120.300 -0.005 0.000 2.524 133 Y HA 0.632 5.182 4.550 -0.000 0.000 0.344 133 Y C 0.163 176.238 175.900 0.292 0.000 1.012 133 Y CA -0.794 57.367 58.100 0.102 0.000 1.068 133 Y CB 2.176 40.649 38.460 0.021 0.000 1.249 133 Y HN 0.217 nan 8.280 nan 0.000 0.468 134 V N 2.287 122.532 119.914 0.552 0.000 2.914 134 V HA 0.464 4.584 4.120 -0.000 0.000 0.314 134 V C -0.387 175.937 176.094 0.382 0.000 1.084 134 V CA -1.483 61.093 62.300 0.460 0.000 0.963 134 V CB 2.114 34.060 31.823 0.205 0.000 1.025 134 V HN 0.630 nan 8.190 nan 0.000 0.432 135 R N 2.356 122.837 120.500 -0.032 0.000 2.343 135 R HA 0.155 4.495 4.340 -0.000 0.000 0.326 135 R C 0.321 176.511 176.300 -0.183 0.000 1.055 135 R CA 0.003 55.825 56.100 -0.463 0.000 0.961 135 R CB 0.535 30.465 30.300 -0.618 0.000 0.978 135 R HN 0.777 nan 8.270 nan 0.000 0.443 136 E N 0.000 120.128 120.200 -0.120 0.000 2.725 136 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 136 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 136 E CB 0.000 29.732 29.700 0.054 0.000 0.812 136 E HN 0.000 nan 8.360 nan 0.000 0.440