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 21bi_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRSLNCTLRD SQQKSLVMSG PYELKALHLQ GQDMEQQVVF SMSFVQGEES DATA SEQUENCE NDKIPVALGL KEKNLYLSAV LKDDKPTLQL ESVDPKNYPK KKMEKRFVFN DATA SEQUENCE KIEINNKLEF ESAQFPNWYI STSQAENMPV FLGGTKGGQD ITDFTMQFVS DATA SEQUENCE S 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.176 176.094 0.136 0.000 1.182 3 V CA 0.000 62.353 62.300 0.088 0.000 1.235 3 V CB 0.000 31.870 31.823 0.079 0.000 1.184 4 R N 3.182 123.796 120.500 0.191 0.000 2.389 4 R HA 0.715 5.048 4.340 -0.012 0.000 0.295 4 R C -0.261 176.284 176.300 0.408 0.000 1.075 4 R CA 0.090 56.335 56.100 0.241 0.000 1.005 4 R CB 1.318 31.715 30.300 0.162 0.000 0.987 4 R HN 0.780 nan 8.270 nan 0.000 0.452 5 S N 2.244 118.127 115.700 0.305 0.000 2.568 5 S HA 0.551 5.014 4.470 -0.012 0.000 0.293 5 S C -1.382 173.401 174.600 0.305 0.000 1.089 5 S CA -0.686 57.674 58.200 0.267 0.000 0.945 5 S CB 1.566 64.859 63.200 0.155 0.000 1.077 5 S HN 0.197 nan 8.310 nan 0.000 0.485 6 L N 3.134 124.538 121.223 0.301 0.000 2.385 6 L HA 0.496 4.829 4.340 -0.012 0.000 0.273 6 L C -0.450 176.536 176.870 0.194 0.000 0.990 6 L CA -0.498 54.523 54.840 0.302 0.000 0.821 6 L CB 1.671 43.996 42.059 0.442 0.000 1.279 6 L HN 0.606 nan 8.230 nan 0.000 0.412 7 N N 2.725 121.532 118.700 0.178 0.000 2.525 7 N HA 0.597 5.330 4.740 -0.012 0.000 0.271 7 N C -0.592 174.992 175.510 0.124 0.000 1.194 7 N CA -0.104 53.022 53.050 0.127 0.000 0.964 7 N CB 1.467 40.008 38.487 0.089 0.000 1.126 7 N HN 0.729 nan 8.380 nan 0.000 0.452 8 C N -1.297 118.045 119.300 0.070 0.000 3.292 8 C HA 0.504 4.956 4.460 -0.012 0.000 0.368 8 C C -0.141 174.891 174.990 0.070 0.000 1.141 8 C CA -1.088 57.934 59.018 0.007 0.000 1.194 8 C CB 0.835 28.505 27.740 -0.117 0.000 1.533 8 C HN 0.791 nan 8.230 nan 0.000 0.532 9 T N 1.171 115.747 114.554 0.037 0.000 2.945 9 T HA 0.786 5.129 4.350 -0.012 0.000 0.286 9 T C -0.724 174.028 174.700 0.088 0.000 1.025 9 T CA -0.641 61.521 62.100 0.103 0.000 1.039 9 T CB 1.371 70.270 68.868 0.052 0.000 1.068 9 T HN 0.817 nan 8.240 nan 0.000 0.497 10 L N 1.259 122.572 121.223 0.151 0.000 2.334 10 L HA 0.681 5.014 4.340 -0.012 0.000 0.273 10 L C 0.246 177.222 176.870 0.176 0.000 1.013 10 L CA -0.710 54.184 54.840 0.089 0.000 0.816 10 L CB 1.702 43.693 42.059 -0.113 0.000 1.278 10 L HN 0.815 nan 8.230 nan 0.000 0.431 11 R N 0.726 121.360 120.500 0.222 0.000 2.744 11 R HA 0.400 4.733 4.340 -0.012 0.000 0.279 11 R C -0.997 175.388 176.300 0.143 0.000 0.977 11 R CA -0.690 55.509 56.100 0.165 0.000 0.906 11 R CB 2.044 32.390 30.300 0.076 0.000 1.197 11 R HN 0.770 nan 8.270 nan 0.000 0.463 12 D N 0.517 120.876 120.400 -0.069 0.000 2.398 12 D HA -0.018 4.615 4.640 -0.012 0.000 0.247 12 D C 0.529 176.660 176.300 -0.282 0.000 1.227 12 D CA -0.288 53.431 54.000 -0.469 0.000 0.980 12 D CB 0.833 41.296 40.800 -0.561 0.000 1.106 12 D HN 0.439 nan 8.370 nan 0.000 0.493 13 S N -1.252 114.256 115.700 -0.320 0.000 2.555 13 S HA -0.124 4.339 4.470 -0.012 0.000 0.230 13 S C 1.137 175.680 174.600 -0.094 0.000 0.978 13 S CA 0.420 58.520 58.200 -0.168 0.000 0.934 13 S CB -0.394 62.706 63.200 -0.168 0.000 0.766 13 S HN 0.565 nan 8.310 nan 0.000 0.533 14 Q N -0.145 119.598 119.800 -0.096 0.000 2.219 14 Q HA 0.259 4.592 4.340 -0.012 0.000 0.209 14 Q C -0.164 175.859 176.000 0.040 0.000 0.854 14 Q CA -0.076 55.724 55.803 -0.005 0.000 0.960 14 Q CB 0.391 29.131 28.738 0.003 0.000 1.116 14 Q HN 0.511 nan 8.270 nan 0.000 0.500 15 Q N 0.359 120.143 119.800 -0.027 0.000 2.466 15 Q HA -0.135 4.198 4.340 -0.012 0.000 0.248 15 Q C -1.017 174.945 176.000 -0.064 0.000 0.791 15 Q CA 0.692 56.503 55.803 0.013 0.000 1.225 15 Q CB -0.925 27.871 28.738 0.097 0.000 1.418 15 Q HN 0.185 nan 8.270 nan 0.000 0.662 16 K N 0.651 120.898 120.400 -0.254 0.000 2.368 16 K HA 0.361 4.674 4.320 -0.012 0.000 0.282 16 K C -0.096 176.444 176.600 -0.100 0.000 1.035 16 K CA 0.173 56.267 56.287 -0.321 0.000 0.973 16 K CB 1.066 33.331 32.500 -0.393 0.000 0.957 16 K HN 0.079 nan 8.250 nan 0.000 0.474 17 S N 2.255 117.922 115.700 -0.055 0.000 2.654 17 S HA 0.411 4.874 4.470 -0.012 0.000 0.283 17 S C -0.355 174.260 174.600 0.025 0.000 1.180 17 S CA -0.890 57.317 58.200 0.011 0.000 1.021 17 S CB 0.744 63.952 63.200 0.013 0.000 1.018 17 S HN 0.246 nan 8.310 nan 0.000 0.532 18 L N 2.126 123.382 121.223 0.055 0.000 2.317 18 L HA 0.724 5.057 4.340 -0.012 0.000 0.281 18 L C -0.220 176.653 176.870 0.006 0.000 1.024 18 L CA -0.394 54.484 54.840 0.064 0.000 0.810 18 L CB 1.397 43.544 42.059 0.146 0.000 1.240 18 L HN 0.580 nan 8.230 nan 0.000 0.427 19 V N 0.623 120.535 119.914 -0.003 0.000 3.049 19 V HA 0.583 4.696 4.120 -0.012 0.000 0.309 19 V C -0.259 175.812 176.094 -0.038 0.000 1.148 19 V CA -1.009 61.269 62.300 -0.036 0.000 0.990 19 V CB 2.324 34.133 31.823 -0.022 0.000 1.039 19 V HN 0.622 nan 8.190 nan 0.000 0.430 20 M N 3.369 122.928 119.600 -0.067 0.000 2.292 20 M HA 0.179 4.652 4.480 -0.012 0.000 0.342 20 M C 1.432 177.710 176.300 -0.036 0.000 1.538 20 M CA 0.556 55.817 55.300 -0.065 0.000 1.163 20 M CB 1.104 33.641 32.600 -0.104 0.000 1.823 20 M HN 1.158 nan 8.290 nan 0.000 0.462 21 S N 3.996 119.689 115.700 -0.012 0.000 2.341 21 S HA 0.090 4.553 4.470 -0.012 0.000 0.204 21 S C 0.929 175.528 174.600 -0.002 0.000 1.038 21 S CA 0.951 59.154 58.200 0.005 0.000 1.013 21 S CB -0.097 63.121 63.200 0.029 0.000 0.994 21 S HN 0.796 nan 8.310 nan 0.000 0.430 22 G N 0.245 109.052 108.800 0.012 0.000 2.583 22 G HA2 0.492 4.445 3.960 -0.012 0.000 0.280 22 G HA3 0.492 4.445 3.960 -0.012 0.000 0.280 22 G C -1.925 172.944 174.900 -0.053 0.000 1.376 22 G CA -0.584 44.523 45.100 0.011 0.000 1.043 22 G HN 0.400 nan 8.290 nan 0.000 0.538 23 P HA -0.035 nan 4.420 nan 0.000 0.223 23 P C -0.345 176.538 177.300 -0.694 0.000 1.144 23 P CA 1.364 64.228 63.100 -0.393 0.000 0.783 23 P CB 0.000 31.517 31.700 -0.306 0.000 0.771 24 Y N -2.352 117.952 120.300 0.006 0.000 2.957 24 Y HA 0.292 4.840 4.550 -0.004 0.000 0.274 24 Y C 0.463 176.382 175.900 0.032 0.000 1.065 24 Y CA -0.532 57.579 58.100 0.018 0.000 1.273 24 Y CB 0.646 39.120 38.460 0.024 0.000 1.358 24 Y HN -0.149 nan 8.280 nan 0.000 0.585 25 E N 1.109 121.381 120.200 0.120 0.000 2.238 25 E HA 0.579 4.922 4.350 -0.012 0.000 0.267 25 E C -1.217 175.418 176.600 0.059 0.000 0.887 25 E CA -0.875 55.585 56.400 0.100 0.000 0.769 25 E CB 2.964 32.719 29.700 0.091 0.000 1.187 25 E HN 0.064 nan 8.360 nan 0.000 0.416 26 L N 2.150 123.417 121.223 0.074 0.000 2.334 26 L HA 0.457 4.790 4.340 -0.012 0.000 0.275 26 L C 0.064 176.979 176.870 0.075 0.000 1.036 26 L CA -0.424 54.452 54.840 0.060 0.000 0.807 26 L CB 1.005 43.114 42.059 0.083 0.000 1.231 26 L HN 0.221 nan 8.230 nan 0.000 0.438 27 K N 1.440 121.875 120.400 0.058 0.000 2.318 27 K HA 0.809 5.122 4.320 -0.012 0.000 0.249 27 K C -1.107 175.527 176.600 0.057 0.000 0.942 27 K CA -0.788 55.537 56.287 0.063 0.000 0.808 27 K CB 2.312 34.838 32.500 0.043 0.000 1.189 27 K HN 0.623 nan 8.250 nan 0.000 0.428 28 A N 3.332 126.187 122.820 0.059 0.000 2.330 28 A HA 0.781 5.094 4.320 -0.012 0.000 0.327 28 A C -0.889 176.685 177.584 -0.017 0.000 1.155 28 A CA -0.777 51.276 52.037 0.026 0.000 0.803 28 A CB 0.420 19.442 19.000 0.036 0.000 1.208 28 A HN 0.730 nan 8.150 nan 0.000 0.477 29 L N -0.043 121.146 121.223 -0.056 0.000 2.518 29 L HA 0.579 4.912 4.340 -0.012 0.000 0.257 29 L C -1.445 175.371 176.870 -0.090 0.000 0.980 29 L CA -0.890 53.919 54.840 -0.052 0.000 0.837 29 L CB 1.529 43.596 42.059 0.013 0.000 1.410 29 L HN 0.745 nan 8.230 nan 0.000 0.410 30 H N 2.733 121.814 119.070 0.019 0.000 3.015 30 H HA 0.539 5.087 4.556 -0.014 0.000 0.268 30 H C -0.502 174.834 175.328 0.013 0.000 1.113 30 H CA 0.360 56.416 56.048 0.014 0.000 1.479 30 H CB 0.825 30.592 29.762 0.009 0.000 1.493 30 H HN 0.351 nan 8.280 nan 0.000 0.486 31 L N 3.178 124.463 121.223 0.103 0.000 2.334 31 L HA 0.496 4.829 4.340 -0.012 0.000 0.273 31 L C -0.289 176.620 176.870 0.065 0.000 1.013 31 L CA -0.555 54.324 54.840 0.066 0.000 0.816 31 L CB 1.824 43.904 42.059 0.035 0.000 1.278 31 L HN 0.617 nan 8.230 nan 0.000 0.431 32 Q N 0.560 120.388 119.800 0.047 0.000 2.633 32 Q HA 0.521 4.854 4.340 -0.012 0.000 0.289 32 Q C -0.515 175.500 176.000 0.025 0.000 0.940 32 Q CA 0.152 55.977 55.803 0.037 0.000 0.785 32 Q CB 2.659 31.420 28.738 0.037 0.000 1.467 32 Q HN 0.829 nan 8.270 nan 0.000 0.401 33 G N 1.353 110.165 108.800 0.020 0.000 2.508 33 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.220 33 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.220 33 G C 0.203 175.110 174.900 0.012 0.000 1.287 33 G CA 0.324 45.433 45.100 0.015 0.000 0.916 33 G HN 0.673 nan 8.290 nan 0.000 0.574 34 Q N 0.102 119.907 119.800 0.009 0.000 2.435 34 Q HA -0.025 4.308 4.340 -0.012 0.000 0.207 34 Q C 1.493 177.496 176.000 0.004 0.000 0.956 34 Q CA 1.774 57.581 55.803 0.005 0.000 0.917 34 Q CB -0.139 28.601 28.738 0.003 0.000 0.997 34 Q HN 0.646 nan 8.270 nan 0.000 0.497 35 D N 0.688 121.092 120.400 0.006 0.000 2.309 35 D HA -0.116 4.517 4.640 -0.012 0.000 0.212 35 D C 1.584 177.887 176.300 0.004 0.000 0.968 35 D CA 0.658 54.662 54.000 0.006 0.000 0.882 35 D CB 0.131 40.938 40.800 0.012 0.000 0.918 35 D HN 0.298 nan 8.370 nan 0.000 0.503 36 M N 1.142 120.746 119.600 0.007 0.000 2.358 36 M HA -0.172 4.301 4.480 -0.012 0.000 0.264 36 M C 1.857 178.154 176.300 -0.005 0.000 1.064 36 M CA 1.081 56.384 55.300 0.005 0.000 1.093 36 M CB -0.107 32.501 32.600 0.012 0.000 1.401 36 M HN 0.052 nan 8.290 nan 0.000 0.440 37 E N -0.059 120.137 120.200 -0.008 0.000 2.130 37 E HA -0.347 3.996 4.350 -0.012 0.000 0.196 37 E C 1.613 178.196 176.600 -0.029 0.000 0.998 37 E CA 1.709 58.099 56.400 -0.017 0.000 0.806 37 E CB -0.977 28.714 29.700 -0.015 0.000 0.738 37 E HN 0.831 nan 8.360 nan 0.000 0.459 38 Q N 1.714 121.498 119.800 -0.025 0.000 2.541 38 Q HA -0.134 4.199 4.340 -0.012 0.000 0.215 38 Q C 0.737 176.709 176.000 -0.047 0.000 0.977 38 Q CA 0.331 56.114 55.803 -0.034 0.000 0.934 38 Q CB -0.168 28.555 28.738 -0.026 0.000 0.988 38 Q HN 0.491 nan 8.270 nan 0.000 0.521 39 Q N 0.486 120.258 119.800 -0.047 0.000 2.235 39 Q HA 0.361 4.694 4.340 -0.012 0.000 0.250 39 Q C -0.983 174.951 176.000 -0.110 0.000 0.909 39 Q CA -0.704 55.064 55.803 -0.059 0.000 0.910 39 Q CB 1.618 30.340 28.738 -0.028 0.000 1.223 39 Q HN 0.074 nan 8.270 nan 0.000 0.432 40 V N 3.613 123.424 119.914 -0.172 0.000 2.521 40 V HA 0.081 4.194 4.120 -0.012 0.000 0.286 40 V C 0.065 175.909 176.094 -0.418 0.000 1.034 40 V CA -0.325 61.774 62.300 -0.335 0.000 1.045 40 V CB 0.972 32.516 31.823 -0.465 0.000 0.974 40 V HN 0.617 nan 8.190 nan 0.000 0.480 41 V N 6.220 125.899 119.914 -0.392 0.000 2.407 41 V HA 0.423 4.536 4.120 -0.012 0.000 0.278 41 V C -0.153 175.659 176.094 -0.470 0.000 1.037 41 V CA -0.448 61.667 62.300 -0.308 0.000 0.900 41 V CB 1.052 32.786 31.823 -0.148 0.000 0.983 41 V HN 0.596 nan 8.190 nan 0.000 0.459 42 F N 2.290 122.166 119.950 -0.124 0.000 2.379 42 F HA 0.447 4.971 4.527 -0.006 0.000 0.332 42 F C 0.932 176.666 175.800 -0.110 0.000 1.096 42 F CA -0.336 57.574 58.000 -0.150 0.000 1.105 42 F CB 1.543 40.425 39.000 -0.197 0.000 1.189 42 F HN 0.504 nan 8.300 nan 0.000 0.515 43 S N 4.225 119.960 115.700 0.058 0.000 2.410 43 S HA 0.434 4.897 4.470 -0.012 0.000 0.304 43 S C -0.528 174.104 174.600 0.053 0.000 1.095 43 S CA -0.878 57.354 58.200 0.055 0.000 1.089 43 S CB 0.553 63.775 63.200 0.036 0.000 0.968 43 S HN 0.755 nan 8.310 nan 0.000 0.480 44 M N 4.363 123.967 119.600 0.006 0.000 2.084 44 M HA 0.338 4.810 4.480 -0.012 0.000 0.351 44 M C -0.923 175.227 176.300 -0.249 0.000 1.240 44 M CA -0.013 55.206 55.300 -0.135 0.000 1.083 44 M CB 0.561 33.047 32.600 -0.190 0.000 1.593 44 M HN 0.698 nan 8.290 nan 0.000 0.463 45 S N 5.172 120.728 115.700 -0.240 0.000 2.462 45 S HA 0.502 4.965 4.470 -0.012 0.000 0.294 45 S C -0.882 173.486 174.600 -0.386 0.000 1.144 45 S CA -0.554 57.530 58.200 -0.194 0.000 1.088 45 S CB 0.559 63.773 63.200 0.022 0.000 1.009 45 S HN 0.577 nan 8.310 nan 0.000 0.484 46 F N 3.123 123.129 119.950 0.093 0.000 2.509 46 F HA 0.320 4.841 4.527 -0.010 0.000 0.350 46 F C 0.730 176.565 175.800 0.059 0.000 1.220 46 F CA -0.823 57.224 58.000 0.078 0.000 1.151 46 F CB -0.429 38.613 39.000 0.071 0.000 1.379 46 F HN 0.289 nan 8.300 nan 0.000 0.610 47 V N 0.801 120.804 119.914 0.148 0.000 3.096 47 V HA 0.510 4.623 4.120 -0.012 0.000 0.319 47 V C -0.187 175.959 176.094 0.088 0.000 1.082 47 V CA -1.314 61.040 62.300 0.090 0.000 1.022 47 V CB 1.563 33.415 31.823 0.049 0.000 1.103 47 V HN 0.694 nan 8.190 nan 0.000 0.455 48 Q N 1.537 121.369 119.800 0.054 0.000 2.313 48 Q HA 0.645 4.978 4.340 -0.012 0.000 0.266 48 Q C 0.034 176.054 176.000 0.032 0.000 0.989 48 Q CA 0.400 56.228 55.803 0.041 0.000 0.890 48 Q CB 0.868 29.620 28.738 0.023 0.000 1.200 48 Q HN 1.507 nan 8.270 nan 0.000 0.396 49 G N 2.127 110.947 108.800 0.034 0.000 2.364 49 G HA2 0.105 4.058 3.960 -0.012 0.000 0.286 49 G HA3 0.105 4.058 3.960 -0.012 0.000 0.286 49 G C -1.603 173.312 174.900 0.026 0.000 1.241 49 G CA -0.999 44.114 45.100 0.022 0.000 0.887 49 G HN 0.618 nan 8.290 nan 0.000 0.484 50 E N 0.947 121.160 120.200 0.021 0.000 2.070 50 E HA 0.392 4.735 4.350 -0.012 0.000 0.282 50 E C -0.247 176.374 176.600 0.034 0.000 1.104 50 E CA -0.048 56.365 56.400 0.021 0.000 0.876 50 E CB 0.749 30.457 29.700 0.014 0.000 1.055 50 E HN 0.485 nan 8.360 nan 0.000 0.401 51 E N 2.904 123.125 120.200 0.036 0.000 2.145 51 E HA 0.380 4.723 4.350 -0.012 0.000 0.270 51 E C -0.904 175.717 176.600 0.034 0.000 0.906 51 E CA -0.695 55.731 56.400 0.044 0.000 0.761 51 E CB 1.546 31.280 29.700 0.056 0.000 1.116 51 E HN 0.298 nan 8.360 nan 0.000 0.408 52 S N 3.187 118.908 115.700 0.035 0.000 2.806 52 S HA 0.329 4.792 4.470 -0.012 0.000 0.315 52 S C 0.444 175.062 174.600 0.030 0.000 1.127 52 S CA -0.646 57.571 58.200 0.028 0.000 0.918 52 S CB 1.110 64.326 63.200 0.026 0.000 1.240 52 S HN 0.615 nan 8.310 nan 0.000 0.552 53 N N 1.010 119.724 118.700 0.024 0.000 2.270 53 N HA -0.000 4.733 4.740 -0.012 0.000 0.181 53 N C 0.616 176.142 175.510 0.027 0.000 1.016 53 N CA 1.224 54.288 53.050 0.023 0.000 0.870 53 N CB -0.525 37.972 38.487 0.017 0.000 0.979 53 N HN 0.603 nan 8.380 nan 0.000 0.431 54 D N -0.137 120.278 120.400 0.025 0.000 2.289 54 D HA 0.078 4.711 4.640 -0.012 0.000 0.207 54 D C 0.104 176.419 176.300 0.026 0.000 0.966 54 D CA 0.881 54.894 54.000 0.022 0.000 0.868 54 D CB 0.399 41.211 40.800 0.020 0.000 0.943 54 D HN 0.041 nan 8.370 nan 0.000 0.514 55 K N 0.910 121.332 120.400 0.036 0.000 2.604 55 K HA 0.307 4.620 4.320 -0.012 0.000 0.247 55 K C -1.413 175.225 176.600 0.063 0.000 0.956 55 K CA -0.455 55.857 56.287 0.043 0.000 0.896 55 K CB 1.060 33.585 32.500 0.042 0.000 1.131 55 K HN -0.143 nan 8.250 nan 0.000 0.440 56 I N 5.374 125.994 120.570 0.083 0.000 2.406 56 I HA 0.367 4.530 4.170 -0.012 0.000 0.290 56 I C -2.368 173.838 176.117 0.148 0.000 0.999 56 I CA -2.773 58.609 61.300 0.136 0.000 1.124 56 I CB 1.376 39.497 38.000 0.202 0.000 1.289 56 I HN 0.363 nan 8.210 nan 0.000 0.441 57 P HA 0.273 nan 4.420 nan 0.000 0.280 57 P C -0.601 176.772 177.300 0.122 0.000 1.244 57 P CA -0.112 63.060 63.100 0.120 0.000 0.784 57 P CB 1.539 33.291 31.700 0.086 0.000 0.913 58 V N -0.175 119.807 119.914 0.113 0.000 3.078 58 V HA 0.935 5.048 4.120 -0.012 0.000 0.311 58 V C -0.718 175.441 176.094 0.107 0.000 1.138 58 V CA -1.503 60.802 62.300 0.009 0.000 1.007 58 V CB 1.771 33.560 31.823 -0.056 0.000 1.045 58 V HN 0.611 nan 8.190 nan 0.000 0.432 59 A N 3.124 125.977 122.820 0.055 0.000 2.312 59 A HA 0.910 5.223 4.320 -0.012 0.000 0.328 59 A C -0.639 177.031 177.584 0.143 0.000 1.158 59 A CA -0.785 51.354 52.037 0.171 0.000 0.821 59 A CB 1.044 20.113 19.000 0.114 0.000 1.170 59 A HN 1.068 nan 8.150 nan 0.000 0.490 60 L N 2.678 124.033 121.223 0.220 0.000 2.337 60 L HA 0.532 4.865 4.340 -0.012 0.000 0.269 60 L C 0.726 177.708 176.870 0.186 0.000 1.018 60 L CA -0.301 54.571 54.840 0.053 0.000 0.876 60 L CB 1.317 43.166 42.059 -0.350 0.000 1.236 60 L HN 0.824 nan 8.230 nan 0.000 0.436 61 G N 2.914 111.753 108.800 0.065 0.000 2.461 61 G HA2 0.682 4.635 3.960 -0.012 0.000 0.329 61 G HA3 0.682 4.635 3.960 -0.012 0.000 0.329 61 G C -0.370 174.423 174.900 -0.179 0.000 1.170 61 G CA -0.745 44.105 45.100 -0.415 0.000 0.935 61 G HN 0.284 nan 8.290 nan 0.000 0.492 62 L N 1.215 122.241 121.223 -0.329 0.000 2.395 62 L HA 0.210 4.543 4.340 -0.012 0.000 0.269 62 L C 1.900 178.613 176.870 -0.262 0.000 1.133 62 L CA -0.747 53.892 54.840 -0.335 0.000 0.812 62 L CB 1.285 43.140 42.059 -0.339 0.000 1.125 62 L HN 0.683 nan 8.230 nan 0.000 0.452 63 K N 1.745 122.013 120.400 -0.220 0.000 2.001 63 K HA -0.210 4.103 4.320 -0.012 0.000 0.223 63 K C 0.521 177.052 176.600 -0.115 0.000 1.055 63 K CA 2.066 58.272 56.287 -0.134 0.000 0.965 63 K CB 0.160 32.590 32.500 -0.115 0.000 0.730 63 K HN 0.596 nan 8.250 nan 0.000 0.449 64 E N 0.185 120.314 120.200 -0.118 0.000 3.167 64 E HA 0.134 4.477 4.350 -0.012 0.000 0.210 64 E C -1.364 175.176 176.600 -0.100 0.000 1.004 64 E CA -0.163 56.184 56.400 -0.088 0.000 1.256 64 E CB 0.674 30.339 29.700 -0.059 0.000 1.193 64 E HN 0.116 nan 8.360 nan 0.000 0.448 65 K N 0.767 121.082 120.400 -0.142 0.000 2.318 65 K HA 0.313 4.626 4.320 -0.012 0.000 0.249 65 K C -0.411 176.087 176.600 -0.170 0.000 0.942 65 K CA -1.091 55.110 56.287 -0.143 0.000 0.808 65 K CB 1.237 33.635 32.500 -0.169 0.000 1.189 65 K HN 0.026 nan 8.250 nan 0.000 0.428 66 N N 3.499 122.136 118.700 -0.104 0.000 3.303 66 N HA 0.098 4.831 4.740 -0.012 0.000 0.304 66 N C -0.910 174.547 175.510 -0.088 0.000 1.302 66 N CA -0.041 52.964 53.050 -0.075 0.000 1.213 66 N CB -0.239 38.255 38.487 0.012 0.000 1.481 66 N HN 0.437 nan 8.380 nan 0.000 0.546 67 L N 1.381 122.471 121.223 -0.223 0.000 2.406 67 L HA 0.446 4.779 4.340 -0.012 0.000 0.272 67 L C -1.252 175.417 176.870 -0.334 0.000 0.980 67 L CA -0.892 53.860 54.840 -0.148 0.000 0.831 67 L CB 1.308 43.294 42.059 -0.122 0.000 1.253 67 L HN 0.108 nan 8.230 nan 0.000 0.406 68 Y N 2.742 123.047 120.300 0.007 0.000 2.462 68 Y HA 0.484 5.029 4.550 -0.008 0.000 0.346 68 Y C -0.108 175.930 175.900 0.230 0.000 0.976 68 Y CA -0.704 57.423 58.100 0.046 0.000 1.044 68 Y CB 2.090 40.412 38.460 -0.230 0.000 1.230 68 Y HN 0.329 nan 8.280 nan 0.000 0.455 69 L N 3.856 125.324 121.223 0.408 0.000 2.410 69 L HA 0.309 4.642 4.340 -0.012 0.000 0.273 69 L C 0.038 177.251 176.870 0.572 0.000 1.144 69 L CA 0.074 55.162 54.840 0.413 0.000 0.863 69 L CB 0.108 42.327 42.059 0.266 0.000 1.140 69 L HN 0.676 nan 8.230 nan 0.000 0.463 70 S N 1.963 117.886 115.700 0.372 0.000 2.599 70 S HA 0.848 5.311 4.470 -0.012 0.000 0.294 70 S C -0.525 174.121 174.600 0.076 0.000 1.094 70 S CA -0.949 57.310 58.200 0.098 0.000 0.931 70 S CB 2.192 65.246 63.200 -0.244 0.000 1.093 70 S HN 0.641 nan 8.310 nan 0.000 0.488 71 A N 1.353 124.128 122.820 -0.075 0.000 2.271 71 A HA 0.788 5.101 4.320 -0.012 0.000 0.317 71 A C -0.727 176.852 177.584 -0.008 0.000 1.245 71 A CA -0.762 51.285 52.037 0.017 0.000 0.857 71 A CB 0.543 19.532 19.000 -0.018 0.000 1.175 71 A HN 0.918 nan 8.150 nan 0.000 0.512 72 V N 3.496 123.486 119.914 0.127 0.000 2.971 72 V HA 0.332 4.445 4.120 -0.012 0.000 0.309 72 V C -0.526 175.641 176.094 0.121 0.000 1.130 72 V CA -0.607 61.745 62.300 0.086 0.000 0.964 72 V CB 2.272 34.087 31.823 -0.013 0.000 1.029 72 V HN 0.854 nan 8.190 nan 0.000 0.427 73 L N 4.818 126.104 121.223 0.105 0.000 2.385 73 L HA 0.398 4.731 4.340 -0.012 0.000 0.281 73 L C 0.196 177.035 176.870 -0.051 0.000 1.106 73 L CA 0.254 55.083 54.840 -0.018 0.000 0.856 73 L CB 0.300 42.373 42.059 0.023 0.000 1.186 73 L HN 0.509 nan 8.230 nan 0.000 0.453 74 K N 3.945 124.294 120.400 -0.085 0.000 2.626 74 K HA 0.230 4.543 4.320 -0.012 0.000 0.223 74 K C -1.162 175.403 176.600 -0.060 0.000 0.992 74 K CA -0.463 55.792 56.287 -0.054 0.000 1.024 74 K CB 0.804 33.285 32.500 -0.032 0.000 1.225 74 K HN 0.553 nan 8.250 nan 0.000 0.498 75 D N 2.147 122.514 120.400 -0.055 0.000 2.885 75 D HA -0.115 4.518 4.640 -0.012 0.000 0.228 75 D C -0.887 175.374 176.300 -0.065 0.000 1.091 75 D CA 0.918 54.889 54.000 -0.049 0.000 0.763 75 D CB -0.754 40.025 40.800 -0.034 0.000 1.092 75 D HN 0.776 nan 8.370 nan 0.000 0.439 76 D N -1.415 118.934 120.400 -0.084 0.000 2.911 76 D HA -0.233 4.400 4.640 -0.012 0.000 0.227 76 D C -0.005 176.194 176.300 -0.168 0.000 1.164 76 D CA 1.017 54.954 54.000 -0.104 0.000 0.782 76 D CB -0.473 40.290 40.800 -0.063 0.000 1.094 76 D HN 0.480 nan 8.370 nan 0.000 0.425 77 K N 0.156 120.419 120.400 -0.228 0.000 2.443 77 K HA 0.385 4.698 4.320 -0.012 0.000 0.252 77 K C -2.778 173.481 176.600 -0.569 0.000 0.933 77 K CA -1.801 54.279 56.287 -0.345 0.000 0.792 77 K CB 2.673 35.080 32.500 -0.155 0.000 1.185 77 K HN -0.252 nan 8.250 nan 0.000 0.425 78 P HA 0.029 nan 4.420 nan 0.000 0.263 78 P C -0.969 176.062 177.300 -0.449 0.000 1.195 78 P CA 0.302 62.678 63.100 -1.207 0.000 0.762 78 P CB 0.577 30.957 31.700 -2.200 0.000 0.799 79 T N 3.730 118.198 114.554 -0.144 0.000 2.916 79 T HA 0.391 4.734 4.350 -0.012 0.000 0.298 79 T C -0.756 174.015 174.700 0.119 0.000 1.031 79 T CA -0.484 61.635 62.100 0.032 0.000 0.993 79 T CB 0.810 69.685 68.868 0.011 0.000 1.045 79 T HN 0.113 nan 8.240 nan 0.000 0.454 80 L N 4.885 126.215 121.223 0.177 0.000 2.281 80 L HA 0.478 4.811 4.340 -0.012 0.000 0.285 80 L C 0.020 176.988 176.870 0.163 0.000 1.074 80 L CA 0.272 55.231 54.840 0.199 0.000 0.817 80 L CB 0.313 42.506 42.059 0.224 0.000 1.168 80 L HN 0.705 nan 8.230 nan 0.000 0.434 81 Q N 4.198 124.092 119.800 0.157 0.000 2.458 81 Q HA 0.544 4.877 4.340 -0.012 0.000 0.282 81 Q C -1.478 174.637 176.000 0.192 0.000 1.106 81 Q CA -1.149 54.742 55.803 0.148 0.000 0.814 81 Q CB 1.809 30.605 28.738 0.095 0.000 1.425 81 Q HN 0.352 nan 8.270 nan 0.000 0.437 82 L N 1.709 123.063 121.223 0.218 0.000 2.290 82 L HA 0.387 4.720 4.340 -0.012 0.000 0.284 82 L C -0.161 176.890 176.870 0.302 0.000 1.078 82 L CA 0.380 55.379 54.840 0.264 0.000 0.815 82 L CB 0.873 43.090 42.059 0.264 0.000 1.162 82 L HN 0.867 nan 8.230 nan 0.000 0.435 83 E N 1.596 121.975 120.200 0.298 0.000 2.187 83 E HA 0.252 4.595 4.350 -0.012 0.000 0.268 83 E C -0.696 176.049 176.600 0.242 0.000 0.896 83 E CA -0.468 56.090 56.400 0.263 0.000 0.766 83 E CB 1.714 31.627 29.700 0.355 0.000 1.142 83 E HN 0.504 nan 8.360 nan 0.000 0.408 84 S N 1.810 117.632 115.700 0.203 0.000 2.537 84 S HA 0.152 4.615 4.470 -0.012 0.000 0.286 84 S C -0.143 174.492 174.600 0.059 0.000 1.299 84 S CA -0.504 57.781 58.200 0.142 0.000 1.067 84 S CB 0.509 63.797 63.200 0.146 0.000 0.864 84 S HN 0.402 nan 8.310 nan 0.000 0.494 85 V N 1.282 121.188 119.914 -0.013 0.000 2.960 85 V HA 0.552 4.665 4.120 -0.012 0.000 0.315 85 V C -0.144 175.951 176.094 0.001 0.000 1.087 85 V CA -1.267 60.941 62.300 -0.153 0.000 0.982 85 V CB 1.811 33.203 31.823 -0.719 0.000 1.039 85 V HN 0.696 nan 8.190 nan 0.000 0.437 86 D N 4.033 124.492 120.400 0.097 0.000 2.451 86 D HA 0.139 4.771 4.640 -0.012 0.000 0.254 86 D C -1.599 174.825 176.300 0.206 0.000 1.204 86 D CA -0.970 53.129 54.000 0.164 0.000 0.896 86 D CB 1.833 42.751 40.800 0.196 0.000 1.136 86 D HN 0.571 nan 8.370 nan 0.000 0.499 87 P HA -0.017 nan 4.420 nan 0.000 0.242 87 P C 0.806 178.177 177.300 0.118 0.000 1.197 87 P CA 0.346 63.521 63.100 0.126 0.000 0.765 87 P CB 0.461 32.205 31.700 0.072 0.000 0.936 88 K N -0.410 120.054 120.400 0.107 0.000 2.323 88 K HA 0.115 4.428 4.320 -0.012 0.000 0.197 88 K C 0.985 177.612 176.600 0.044 0.000 1.043 88 K CA 0.451 56.777 56.287 0.065 0.000 0.997 88 K CB 0.154 32.681 32.500 0.044 0.000 0.807 88 K HN 0.092 nan 8.250 nan 0.000 0.497 89 N N -0.404 118.334 118.700 0.064 0.000 2.236 89 N HA 0.033 4.766 4.740 -0.012 0.000 0.196 89 N C -0.633 174.682 175.510 -0.326 0.000 1.114 89 N CA 0.294 53.281 53.050 -0.105 0.000 0.859 89 N CB 0.495 38.906 38.487 -0.127 0.000 0.982 89 N HN 0.060 nan 8.380 nan 0.000 0.493 90 Y N 0.617 120.907 120.300 -0.017 0.000 2.442 90 Y HA 0.447 4.991 4.550 -0.010 0.000 0.344 90 Y C -1.982 173.945 175.900 0.045 0.000 0.976 90 Y CA -1.791 56.285 58.100 -0.041 0.000 1.040 90 Y CB 1.966 40.396 38.460 -0.050 0.000 1.228 90 Y HN -0.085 nan 8.280 nan 0.000 0.451 91 P HA 0.450 nan 4.420 nan 0.000 0.280 91 P C -1.392 175.864 177.300 -0.073 0.000 1.272 91 P CA -0.808 62.350 63.100 0.096 0.000 0.819 91 P CB 1.721 33.520 31.700 0.164 0.000 1.122 92 K N 0.035 120.350 120.400 -0.141 0.000 2.350 92 K HA 0.284 4.597 4.320 -0.012 0.000 0.241 92 K C 0.856 177.418 176.600 -0.063 0.000 0.994 92 K CA -0.820 55.374 56.287 -0.154 0.000 0.839 92 K CB 2.411 34.757 32.500 -0.258 0.000 1.244 92 K HN 0.297 nan 8.250 nan 0.000 0.443 93 K N 1.360 121.737 120.400 -0.040 0.000 2.062 93 K HA -0.075 4.238 4.320 -0.012 0.000 0.205 93 K C 0.479 177.072 176.600 -0.011 0.000 1.051 93 K CA 1.420 57.705 56.287 -0.003 0.000 0.941 93 K CB 0.226 32.731 32.500 0.008 0.000 0.719 93 K HN 0.317 nan 8.250 nan 0.000 0.440 94 K N 2.140 122.520 120.400 -0.035 0.000 2.229 94 K HA 0.103 4.416 4.320 -0.012 0.000 0.247 94 K C -0.443 176.141 176.600 -0.027 0.000 1.117 94 K CA -0.378 55.894 56.287 -0.024 0.000 1.036 94 K CB 0.318 32.801 32.500 -0.029 0.000 1.654 94 K HN 0.040 nan 8.250 nan 0.000 0.405 95 M N 2.086 121.684 119.600 -0.003 0.000 2.226 95 M HA 0.105 4.577 4.480 -0.012 0.000 0.324 95 M C 0.241 176.604 176.300 0.104 0.000 1.112 95 M CA -0.002 55.329 55.300 0.052 0.000 1.176 95 M CB 0.567 33.198 32.600 0.052 0.000 1.430 95 M HN 0.401 nan 8.290 nan 0.000 0.462 96 E N 0.936 121.272 120.200 0.227 0.000 2.398 96 E HA 0.017 4.360 4.350 -0.012 0.000 0.263 96 E C 0.718 177.321 176.600 0.004 0.000 1.046 96 E CA 0.249 56.717 56.400 0.113 0.000 0.908 96 E CB 0.576 30.360 29.700 0.139 0.000 0.963 96 E HN 0.407 nan 8.360 nan 0.000 0.431 97 K N 2.618 122.956 120.400 -0.103 0.000 2.113 97 K HA -0.252 4.061 4.320 -0.012 0.000 0.208 97 K C 1.834 178.257 176.600 -0.295 0.000 1.047 97 K CA 1.620 57.800 56.287 -0.179 0.000 0.928 97 K CB 0.022 32.407 32.500 -0.191 0.000 0.716 97 K HN 0.478 nan 8.250 nan 0.000 0.446 98 R N -0.570 119.696 120.500 -0.390 0.000 2.159 98 R HA -0.143 4.190 4.340 -0.012 0.000 0.237 98 R C 1.245 177.238 176.300 -0.512 0.000 1.131 98 R CA 1.485 57.277 56.100 -0.513 0.000 0.982 98 R CB -0.531 29.432 30.300 -0.562 0.000 0.868 98 R HN 0.105 nan 8.270 nan 0.000 0.453 99 F N 1.244 121.063 119.950 -0.218 0.000 2.797 99 F HA 0.228 4.747 4.527 -0.014 0.000 0.302 99 F C 0.331 175.976 175.800 -0.259 0.000 1.130 99 F CA -0.287 57.612 58.000 -0.167 0.000 1.387 99 F CB 0.533 39.469 39.000 -0.107 0.000 1.107 99 F HN -0.224 nan 8.300 nan 0.000 0.577 100 V N 0.773 120.522 119.914 -0.275 0.000 2.435 100 V HA 0.299 4.412 4.120 -0.012 0.000 0.290 100 V C -0.449 175.333 176.094 -0.519 0.000 1.030 100 V CA -0.866 61.304 62.300 -0.217 0.000 0.881 100 V CB 1.207 32.968 31.823 -0.104 0.000 0.983 100 V HN -0.117 nan 8.190 nan 0.000 0.445 101 F N 2.054 122.040 119.950 0.060 0.000 2.469 101 F HA 0.467 4.988 4.527 -0.010 0.000 0.332 101 F C 0.584 176.438 175.800 0.091 0.000 1.103 101 F CA -0.768 57.288 58.000 0.093 0.000 0.979 101 F CB 1.156 40.262 39.000 0.177 0.000 1.137 101 F HN 0.426 nan 8.300 nan 0.000 0.463 102 N N 2.536 121.367 118.700 0.219 0.000 2.415 102 N HA 0.115 4.848 4.740 -0.012 0.000 0.246 102 N C -0.654 174.915 175.510 0.100 0.000 1.078 102 N CA -0.649 52.482 53.050 0.135 0.000 0.942 102 N CB 0.793 39.326 38.487 0.076 0.000 1.140 102 N HN 0.483 nan 8.380 nan 0.000 0.501 103 K N 3.761 124.187 120.400 0.044 0.000 2.349 103 K HA 0.227 4.540 4.320 -0.012 0.000 0.289 103 K C -0.955 175.566 176.600 -0.131 0.000 1.064 103 K CA -0.157 56.010 56.287 -0.201 0.000 0.947 103 K CB 0.318 32.767 32.500 -0.084 0.000 1.007 103 K HN 0.488 nan 8.250 nan 0.000 0.478 104 I N 4.817 125.271 120.570 -0.194 0.000 2.382 104 I HA 0.135 4.298 4.170 -0.012 0.000 0.286 104 I C -0.542 175.516 176.117 -0.098 0.000 1.002 104 I CA -0.667 60.584 61.300 -0.083 0.000 1.135 104 I CB 1.814 39.806 38.000 -0.014 0.000 1.288 104 I HN 0.546 nan 8.210 nan 0.000 0.448 105 E N 7.362 127.534 120.200 -0.047 0.000 2.167 105 E HA 0.513 4.856 4.350 -0.012 0.000 0.284 105 E C -0.534 176.054 176.600 -0.019 0.000 1.016 105 E CA -0.222 56.159 56.400 -0.032 0.000 0.817 105 E CB 1.664 31.362 29.700 -0.003 0.000 1.080 105 E HN 0.506 nan 8.360 nan 0.000 0.397 106 I N 3.580 124.135 120.570 -0.024 0.000 2.871 106 I HA 0.143 4.306 4.170 -0.012 0.000 0.284 106 I C -0.781 175.324 176.117 -0.020 0.000 1.390 106 I CA -0.415 60.872 61.300 -0.022 0.000 0.958 106 I CB 0.242 38.222 38.000 -0.033 0.000 1.618 106 I HN 0.563 nan 8.210 nan 0.000 0.595 107 N N 3.269 121.963 118.700 -0.009 0.000 2.890 107 N HA -0.180 4.553 4.740 -0.012 0.000 0.257 107 N C 0.231 175.741 175.510 -0.000 0.000 1.111 107 N CA 0.409 53.457 53.050 -0.005 0.000 0.669 107 N CB -0.842 37.640 38.487 -0.009 0.000 0.950 107 N HN 0.612 nan 8.380 nan 0.000 0.568 108 N N -1.909 116.796 118.700 0.009 0.000 2.765 108 N HA -0.250 4.483 4.740 -0.012 0.000 0.248 108 N C -0.770 174.749 175.510 0.016 0.000 1.063 108 N CA 1.955 55.016 53.050 0.019 0.000 0.862 108 N CB -0.440 38.060 38.487 0.023 0.000 1.145 108 N HN 0.716 nan 8.380 nan 0.000 0.581 109 K N -0.050 120.351 120.400 0.002 0.000 2.166 109 K HA 0.627 4.940 4.320 -0.012 0.000 0.245 109 K C -0.143 176.450 176.600 -0.012 0.000 0.967 109 K CA -0.668 55.621 56.287 0.003 0.000 0.863 109 K CB 1.616 34.108 32.500 -0.015 0.000 1.107 109 K HN -0.041 nan 8.250 nan 0.000 0.436 110 L N 1.698 122.924 121.223 0.004 0.000 2.325 110 L HA 0.433 4.766 4.340 -0.012 0.000 0.278 110 L C -0.340 176.486 176.870 -0.073 0.000 1.023 110 L CA -0.677 54.091 54.840 -0.120 0.000 0.811 110 L CB 1.715 43.658 42.059 -0.193 0.000 1.249 110 L HN 0.569 nan 8.230 nan 0.000 0.431 111 E N 1.788 121.858 120.200 -0.217 0.000 2.212 111 E HA 0.479 4.822 4.350 -0.012 0.000 0.268 111 E C -1.583 174.787 176.600 -0.384 0.000 0.902 111 E CA -0.536 55.810 56.400 -0.090 0.000 0.779 111 E CB 2.248 31.958 29.700 0.017 0.000 1.172 111 E HN 0.259 nan 8.360 nan 0.000 0.409 112 F N 1.682 121.743 119.950 0.185 0.000 2.359 112 F HA 0.211 4.733 4.527 -0.008 0.000 0.369 112 F C 0.428 176.378 175.800 0.249 0.000 1.084 112 F CA -0.584 57.477 58.000 0.101 0.000 1.096 112 F CB 1.096 39.943 39.000 -0.255 0.000 1.335 112 F HN 0.287 nan 8.300 nan 0.000 0.457 113 E N 1.884 122.253 120.200 0.282 0.000 2.259 113 E HA 0.171 4.514 4.350 -0.012 0.000 0.281 113 E C -0.180 176.522 176.600 0.170 0.000 1.027 113 E CA -0.309 56.078 56.400 -0.023 0.000 0.838 113 E CB 1.298 30.923 29.700 -0.125 0.000 1.066 113 E HN 0.493 nan 8.360 nan 0.000 0.401 114 S N 3.207 118.980 115.700 0.121 0.000 2.510 114 S HA 0.184 4.647 4.470 -0.012 0.000 0.279 114 S C 0.986 175.510 174.600 -0.126 0.000 1.284 114 S CA 0.154 58.323 58.200 -0.052 0.000 1.059 114 S CB 1.316 64.521 63.200 0.009 0.000 0.901 114 S HN 0.585 nan 8.310 nan 0.000 0.491 115 A N 3.915 126.609 122.820 -0.211 0.000 1.972 115 A HA -0.100 4.213 4.320 -0.012 0.000 0.219 115 A C 2.132 179.582 177.584 -0.223 0.000 1.169 115 A CA 1.832 53.770 52.037 -0.166 0.000 0.635 115 A CB -0.847 18.057 19.000 -0.160 0.000 0.810 115 A HN 0.928 nan 8.150 nan 0.000 0.446 116 Q N -1.568 118.013 119.800 -0.365 0.000 2.096 116 Q HA 0.025 4.358 4.340 -0.012 0.000 0.197 116 Q C -0.628 174.925 176.000 -0.745 0.000 0.964 116 Q CA 0.959 56.404 55.803 -0.595 0.000 0.838 116 Q CB -0.017 28.248 28.738 -0.790 0.000 0.906 116 Q HN 0.460 nan 8.270 nan 0.000 0.444 117 F N 1.358 121.227 119.950 -0.135 0.000 2.366 117 F HA 0.461 4.980 4.527 -0.013 0.000 0.366 117 F C -2.216 173.613 175.800 0.049 0.000 1.096 117 F CA -3.258 54.678 58.000 -0.107 0.000 1.060 117 F CB 1.332 40.140 39.000 -0.320 0.000 1.282 117 F HN -0.065 nan 8.300 nan 0.000 0.450 118 P HA 0.139 nan 4.420 nan 0.000 0.271 118 P C -0.199 177.239 177.300 0.229 0.000 1.216 118 P CA 0.331 63.518 63.100 0.145 0.000 0.771 118 P CB 0.328 32.091 31.700 0.104 0.000 0.864 119 N N -0.939 117.787 118.700 0.043 0.000 2.782 119 N HA -0.188 4.544 4.740 -0.012 0.000 0.251 119 N C -1.141 174.296 175.510 -0.121 0.000 1.101 119 N CA 0.451 53.476 53.050 -0.042 0.000 0.764 119 N CB -1.502 37.044 38.487 0.098 0.000 1.122 119 N HN 0.449 nan 8.380 nan 0.000 0.561 120 W N 0.681 121.867 121.300 -0.190 0.000 2.390 120 W HA 0.585 5.237 4.660 -0.014 0.000 0.312 120 W C -0.036 176.318 176.519 -0.275 0.000 1.123 120 W CA -0.206 57.088 57.345 -0.085 0.000 1.202 120 W CB 0.372 29.878 29.460 0.076 0.000 1.251 120 W HN -0.047 nan 8.180 nan 0.000 0.511 121 Y N 2.609 123.078 120.300 0.282 0.000 2.462 121 Y HA 0.448 4.990 4.550 -0.013 0.000 0.346 121 Y C 0.476 176.476 175.900 0.167 0.000 0.976 121 Y CA -1.494 56.734 58.100 0.213 0.000 1.044 121 Y CB 1.179 39.700 38.460 0.101 0.000 1.230 121 Y HN 0.094 nan 8.280 nan 0.000 0.455 122 I N 2.952 123.692 120.570 0.284 0.000 2.742 122 I HA -0.009 4.154 4.170 -0.012 0.000 0.287 122 I C -0.095 176.096 176.117 0.122 0.000 1.186 122 I CA 1.039 62.387 61.300 0.080 0.000 1.417 122 I CB -0.078 37.811 38.000 -0.184 0.000 1.377 122 I HN 0.518 nan 8.210 nan 0.000 0.556 123 S N 3.772 119.363 115.700 -0.182 0.000 2.568 123 S HA 0.663 5.126 4.470 -0.012 0.000 0.293 123 S C -0.085 174.237 174.600 -0.462 0.000 1.089 123 S CA -0.825 57.140 58.200 -0.392 0.000 0.945 123 S CB 2.188 64.888 63.200 -0.833 0.000 1.077 123 S HN 0.745 nan 8.310 nan 0.000 0.485 124 T N -1.038 113.398 114.554 -0.197 0.000 2.940 124 T HA 0.700 5.043 4.350 -0.012 0.000 0.288 124 T C -0.037 174.780 174.700 0.194 0.000 1.045 124 T CA -0.733 61.377 62.100 0.017 0.000 1.018 124 T CB 1.225 70.110 68.868 0.028 0.000 1.151 124 T HN 0.347 nan 8.240 nan 0.000 0.529 125 S N 0.677 116.579 115.700 0.336 0.000 2.592 125 S HA 0.143 4.606 4.470 -0.012 0.000 0.271 125 S C 1.321 175.985 174.600 0.105 0.000 1.326 125 S CA -0.580 57.763 58.200 0.238 0.000 1.024 125 S CB 1.172 64.483 63.200 0.185 0.000 0.921 125 S HN 0.880 nan 8.310 nan 0.000 0.527 126 Q N 1.221 121.070 119.800 0.082 0.000 2.124 126 Q HA 0.051 4.384 4.340 -0.012 0.000 0.202 126 Q C 0.646 176.687 176.000 0.067 0.000 0.977 126 Q CA 1.078 56.915 55.803 0.057 0.000 0.850 126 Q CB -0.137 28.628 28.738 0.046 0.000 0.901 126 Q HN 0.825 nan 8.270 nan 0.000 0.429 127 A N 1.123 123.981 122.820 0.065 0.000 2.371 127 A HA 0.116 4.429 4.320 -0.012 0.000 0.257 127 A C -0.275 177.350 177.584 0.067 0.000 1.089 127 A CA -0.598 51.478 52.037 0.066 0.000 0.794 127 A CB 0.249 19.277 19.000 0.048 0.000 1.029 127 A HN 0.238 nan 8.150 nan 0.000 0.488 128 E N 1.598 121.847 120.200 0.082 0.000 2.812 128 E HA -0.174 4.169 4.350 -0.012 0.000 0.276 128 E C 0.486 177.117 176.600 0.052 0.000 0.946 128 E CA 0.861 57.305 56.400 0.073 0.000 0.971 128 E CB -0.062 29.688 29.700 0.084 0.000 0.960 128 E HN 0.770 nan 8.360 nan 0.000 0.479 129 N N 0.255 118.981 118.700 0.044 0.000 2.800 129 N HA -0.184 4.549 4.740 -0.012 0.000 0.250 129 N C -0.508 175.030 175.510 0.047 0.000 1.078 129 N CA 0.662 53.736 53.050 0.041 0.000 0.804 129 N CB -0.321 38.188 38.487 0.037 0.000 1.135 129 N HN 0.317 nan 8.380 nan 0.000 0.565 130 M N 0.206 119.842 119.600 0.060 0.000 2.444 130 M HA 0.437 4.910 4.480 -0.012 0.000 0.319 130 M C -2.179 174.190 176.300 0.115 0.000 1.183 130 M CA -1.679 53.666 55.300 0.074 0.000 1.032 130 M CB 0.108 32.754 32.600 0.076 0.000 1.569 130 M HN -0.203 nan 8.290 nan 0.000 0.468 131 P HA 0.181 nan 4.420 nan 0.000 0.275 131 P C -0.557 176.928 177.300 0.310 0.000 1.228 131 P CA -0.478 62.728 63.100 0.177 0.000 0.786 131 P CB 0.329 32.119 31.700 0.150 0.000 0.927 132 V N 4.247 124.305 119.914 0.240 0.000 2.540 132 V HA 0.084 4.197 4.120 -0.012 0.000 0.297 132 V C 0.340 176.613 176.094 0.299 0.000 1.024 132 V CA 0.815 63.245 62.300 0.217 0.000 1.105 132 V CB -1.491 30.398 31.823 0.110 0.000 0.938 132 V HN 0.438 nan 8.190 nan 0.000 0.482 133 F N 3.647 123.675 119.950 0.131 0.000 2.640 133 F HA 0.798 5.316 4.527 -0.016 0.000 0.324 133 F C -0.943 174.981 175.800 0.207 0.000 1.077 133 F CA -2.177 55.914 58.000 0.152 0.000 0.965 133 F CB 1.205 40.289 39.000 0.140 0.000 1.351 133 F HN 0.223 nan 8.300 nan 0.000 0.487 134 L N 1.971 123.426 121.223 0.386 0.000 2.281 134 L HA 0.704 5.037 4.340 -0.012 0.000 0.285 134 L C 0.095 177.340 176.870 0.625 0.000 1.074 134 L CA 0.109 55.204 54.840 0.425 0.000 0.817 134 L CB 0.444 42.764 42.059 0.435 0.000 1.168 134 L HN 0.936 nan 8.230 nan 0.000 0.434 135 G N 2.171 111.205 108.800 0.390 0.000 2.495 135 G HA2 0.511 4.464 3.960 -0.012 0.000 0.318 135 G HA3 0.511 4.464 3.960 -0.012 0.000 0.318 135 G C 0.275 175.068 174.900 -0.178 0.000 1.257 135 G CA -0.137 45.091 45.100 0.214 0.000 0.962 135 G HN 0.739 nan 8.290 nan 0.000 0.483 136 G N -0.624 107.722 108.800 -0.757 0.000 3.159 136 G HA2 0.331 4.283 3.960 -0.012 0.000 0.232 136 G HA3 0.331 4.283 3.960 -0.012 0.000 0.232 136 G C 0.627 175.233 174.900 -0.491 0.000 1.116 136 G CA 0.828 45.152 45.100 -1.294 0.000 0.767 136 G HN 0.983 nan 8.290 nan 0.000 0.547 137 T N -0.085 114.320 114.554 -0.248 0.000 2.977 137 T HA 0.479 4.822 4.350 -0.012 0.000 0.346 137 T C -0.399 174.250 174.700 -0.085 0.000 1.140 137 T CA -0.693 61.332 62.100 -0.126 0.000 1.040 137 T CB 0.640 69.451 68.868 -0.096 0.000 1.046 137 T HN 0.021 nan 8.240 nan 0.000 0.494 138 K N 2.600 122.937 120.400 -0.105 0.000 2.322 138 K HA 0.551 4.864 4.320 -0.012 0.000 0.283 138 K C 0.552 177.091 176.600 -0.103 0.000 1.042 138 K CA 0.041 56.232 56.287 -0.159 0.000 0.958 138 K CB 1.004 33.349 32.500 -0.258 0.000 0.984 138 K HN 0.941 nan 8.250 nan 0.000 0.473 139 G N 1.476 110.221 108.800 -0.091 0.000 2.244 139 G HA2 0.225 4.178 3.960 -0.012 0.000 0.236 139 G HA3 0.225 4.178 3.960 -0.012 0.000 0.236 139 G C 0.355 175.228 174.900 -0.045 0.000 1.632 139 G CA -0.495 44.569 45.100 -0.060 0.000 1.231 139 G HN 0.847 nan 8.290 nan 0.000 0.635 140 G N 0.304 109.076 108.800 -0.047 0.000 2.379 140 G HA2 -0.110 3.843 3.960 -0.012 0.000 0.297 140 G HA3 -0.110 3.843 3.960 -0.012 0.000 0.297 140 G C 0.856 175.745 174.900 -0.019 0.000 1.004 140 G CA 1.980 47.060 45.100 -0.034 0.000 0.921 140 G HN 1.704 nan 8.290 nan 0.000 0.511 141 Q N -2.022 117.771 119.800 -0.011 0.000 2.379 141 Q HA 0.178 4.511 4.340 -0.012 0.000 0.184 141 Q C -0.191 175.832 176.000 0.038 0.000 0.663 141 Q CA -0.270 55.541 55.803 0.012 0.000 0.870 141 Q CB 0.634 29.382 28.738 0.016 0.000 1.238 141 Q HN 0.347 nan 8.270 nan 0.000 0.475 142 D N 1.755 122.193 120.400 0.063 0.000 2.253 142 D HA 0.429 5.062 4.640 -0.012 0.000 0.249 142 D C -0.330 175.962 176.300 -0.013 0.000 1.049 142 D CA -0.370 53.689 54.000 0.098 0.000 0.929 142 D CB 1.875 42.834 40.800 0.265 0.000 1.176 142 D HN 0.157 nan 8.370 nan 0.000 0.437 143 I N 0.775 121.311 120.570 -0.057 0.000 2.371 143 I HA 0.053 4.216 4.170 -0.012 0.000 0.290 143 I C 1.500 177.494 176.117 -0.204 0.000 1.028 143 I CA -0.000 61.204 61.300 -0.160 0.000 1.345 143 I CB 1.020 38.893 38.000 -0.212 0.000 1.407 143 I HN 0.409 nan 8.210 nan 0.000 0.501 144 T N -0.512 113.925 114.554 -0.195 0.000 3.040 144 T HA 0.166 4.509 4.350 -0.012 0.000 0.266 144 T C 0.057 174.737 174.700 -0.034 0.000 1.005 144 T CA -0.459 61.586 62.100 -0.092 0.000 0.906 144 T CB -0.139 68.615 68.868 -0.189 0.000 1.082 144 T HN 0.624 nan 8.240 nan 0.000 0.531 145 D N 0.364 120.617 120.400 -0.244 0.000 2.419 145 D HA 0.566 5.199 4.640 -0.012 0.000 0.234 145 D C -1.242 174.811 176.300 -0.413 0.000 1.014 145 D CA -0.747 53.181 54.000 -0.119 0.000 0.919 145 D CB 1.683 42.425 40.800 -0.098 0.000 1.366 145 D HN 0.157 nan 8.370 nan 0.000 0.490 146 F N -0.588 119.359 119.950 -0.005 0.000 2.613 146 F HA 0.376 4.893 4.527 -0.016 0.000 0.310 146 F C 0.438 176.244 175.800 0.011 0.000 1.085 146 F CA -0.658 57.356 58.000 0.023 0.000 0.945 146 F CB 2.382 41.449 39.000 0.112 0.000 1.298 146 F HN 0.328 nan 8.300 nan 0.000 0.455 147 T N -0.122 114.539 114.554 0.178 0.000 2.934 147 T HA 0.657 5.000 4.350 -0.012 0.000 0.283 147 T C -0.565 174.203 174.700 0.113 0.000 1.005 147 T CA -0.782 61.389 62.100 0.118 0.000 1.041 147 T CB 1.756 70.663 68.868 0.064 0.000 1.042 147 T HN 0.681 nan 8.240 nan 0.000 0.505 148 M N 1.801 121.420 119.600 0.032 0.000 2.311 148 M HA 0.447 4.919 4.480 -0.012 0.000 0.325 148 M C -1.634 174.570 176.300 -0.161 0.000 1.061 148 M CA -0.638 54.613 55.300 -0.082 0.000 0.957 148 M CB 1.794 34.303 32.600 -0.151 0.000 1.646 148 M HN 0.698 nan 8.290 nan 0.000 0.434 149 Q N 3.408 123.111 119.800 -0.161 0.000 2.312 149 Q HA 0.544 4.877 4.340 -0.012 0.000 0.263 149 Q C -1.546 174.336 176.000 -0.197 0.000 0.995 149 Q CA -0.242 55.498 55.803 -0.105 0.000 0.853 149 Q CB 1.854 30.601 28.738 0.013 0.000 1.300 149 Q HN 0.549 nan 8.270 nan 0.000 0.448 150 F N 0.878 120.870 119.950 0.069 0.000 2.389 150 F HA 0.482 5.003 4.527 -0.010 0.000 0.337 150 F C 0.483 176.314 175.800 0.052 0.000 1.112 150 F CA -0.950 57.090 58.000 0.066 0.000 1.192 150 F CB 0.599 39.638 39.000 0.064 0.000 1.185 150 F HN 0.272 nan 8.300 nan 0.000 0.552 151 V N -1.278 118.771 119.914 0.225 0.000 2.769 151 V HA 0.568 4.681 4.120 -0.012 0.000 0.312 151 V C -0.282 175.885 176.094 0.121 0.000 1.061 151 V CA -0.958 61.421 62.300 0.132 0.000 0.931 151 V CB 1.542 33.412 31.823 0.077 0.000 1.010 151 V HN 0.660 nan 8.190 nan 0.000 0.433 152 S N 3.478 119.228 115.700 0.083 0.000 3.530 152 S HA 0.330 4.793 4.470 -0.012 0.000 0.279 152 S C 0.689 175.317 174.600 0.047 0.000 1.280 152 S CA -0.063 58.175 58.200 0.062 0.000 0.946 152 S CB -0.644 62.583 63.200 0.045 0.000 1.501 152 S HN 1.169 nan 8.310 nan 0.000 0.498 153 S N 0.000 115.732 115.700 0.053 0.000 2.498 153 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 153 S CA 0.000 58.226 58.200 0.043 0.000 1.107 153 S CB 0.000 63.235 63.200 0.058 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517