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 2c6q_1_G DATA FIRST_RESID 9 DATA SEQUENCE SLDFKDVLLR PKRSTLKSRS EVDLTRSFSF RNSKQTYSGV PIIAANMDTV DATA SEQUENCE GTFEMAKVLC KFSLFTAVHK HYSLVQWQEF AGQNPDCLEH LAASSGTGSS DATA SEQUENCE DFEQLEQILE AIPQVKYICL DVANGYSEHF VEFVKDVRKR FPQHTIMAGN DATA SEQUENCE VVTGEMVEEL ILSGADIIKV GIGPGSVCTT RKKTGVGYPQ LSAVMECADA DATA SEQUENCE AHGLKGHIIS DGGCSCPGDV AKAFGAGADF VMLGGMLAGH SESGGELIER DATA SEQUENCE DGKKYKLFYG MSSEMAMKKY XXXXXXXXAS EGKTVEVPFK GDVEHTIRDI DATA SEQUENCE LGGIRSTCTY VGAAKLKELS RRTTFIRVT 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.515 174.600 -0.141 0.000 1.055 9 S CA 0.000 58.100 58.200 -0.166 0.000 1.107 9 S CB 0.000 63.099 63.200 -0.168 0.000 0.593 10 L N 1.857 123.004 121.223 -0.127 0.000 2.326 10 L HA 0.606 4.949 4.340 0.005 0.000 0.278 10 L C 0.104 176.855 176.870 -0.198 0.000 1.092 10 L CA -0.278 54.474 54.840 -0.147 0.000 0.810 10 L CB 0.523 42.487 42.059 -0.158 0.000 1.153 10 L HN 0.349 nan 8.230 nan 0.000 0.439 11 D N 0.871 121.151 120.400 -0.200 0.000 2.442 11 D HA 0.223 4.866 4.640 0.005 0.000 0.254 11 D C 0.810 176.978 176.300 -0.222 0.000 1.069 11 D CA -0.470 53.363 54.000 -0.279 0.000 1.017 11 D CB 1.492 42.183 40.800 -0.182 0.000 1.172 11 D HN 0.213 nan 8.370 nan 0.000 0.561 12 F N 0.878 120.778 119.950 -0.083 0.000 2.161 12 F HA -0.172 4.357 4.527 0.004 0.000 0.300 12 F C 2.371 178.123 175.800 -0.080 0.000 1.089 12 F CA 1.151 59.096 58.000 -0.092 0.000 1.282 12 F CB -0.645 38.325 39.000 -0.049 0.000 1.010 12 F HN 0.380 nan 8.300 nan 0.000 0.485 13 K N -0.278 120.189 120.400 0.113 0.000 2.362 13 K HA -0.122 4.201 4.320 0.005 0.000 0.200 13 K C 0.848 177.454 176.600 0.011 0.000 1.046 13 K CA 1.688 58.008 56.287 0.056 0.000 0.952 13 K CB -0.379 32.145 32.500 0.039 0.000 0.753 13 K HN 0.160 nan 8.250 nan 0.000 0.466 14 D N 1.543 121.928 120.400 -0.026 0.000 2.349 14 D HA -0.008 4.635 4.640 0.005 0.000 0.224 14 D C 0.595 176.867 176.300 -0.046 0.000 1.029 14 D CA 0.596 54.569 54.000 -0.045 0.000 0.879 14 D CB 0.509 41.263 40.800 -0.076 0.000 0.906 14 D HN 0.262 nan 8.370 nan 0.000 0.528 15 V N -2.334 117.552 119.914 -0.048 0.000 3.130 15 V HA 0.655 4.778 4.120 0.005 0.000 0.310 15 V C -0.792 175.338 176.094 0.060 0.000 1.158 15 V CA -1.072 61.212 62.300 -0.026 0.000 1.029 15 V CB 2.582 34.274 31.823 -0.219 0.000 1.057 15 V HN -0.196 nan 8.190 nan 0.000 0.436 16 L N 1.401 122.706 121.223 0.136 0.000 2.333 16 L HA 0.642 4.985 4.340 0.005 0.000 0.263 16 L C -1.092 175.934 176.870 0.260 0.000 1.014 16 L CA -0.892 54.041 54.840 0.154 0.000 0.820 16 L CB 2.195 44.296 42.059 0.069 0.000 1.352 16 L HN 0.533 nan 8.230 nan 0.000 0.421 17 L N 1.860 123.196 121.223 0.189 0.000 2.305 17 L HA 0.384 4.727 4.340 0.005 0.000 0.281 17 L C 0.388 177.272 176.870 0.023 0.000 1.085 17 L CA 0.119 55.017 54.840 0.096 0.000 0.813 17 L CB 0.649 42.737 42.059 0.050 0.000 1.157 17 L HN 0.422 nan 8.230 nan 0.000 0.436 18 R N 4.856 125.360 120.500 0.007 0.000 2.389 18 R HA 0.271 4.614 4.340 0.005 0.000 0.295 18 R C -2.250 174.049 176.300 -0.001 0.000 1.075 18 R CA -1.391 54.709 56.100 -0.000 0.000 1.005 18 R CB 0.683 30.985 30.300 0.004 0.000 0.987 18 R HN 0.349 nan 8.270 nan 0.000 0.452 19 P HA 0.197 nan 4.420 nan 0.000 0.274 19 P C -1.303 176.029 177.300 0.053 0.000 1.246 19 P CA -0.196 62.938 63.100 0.056 0.000 0.795 19 P CB 0.897 32.651 31.700 0.090 0.000 1.006 20 K N -0.015 120.426 120.400 0.069 0.000 2.532 20 K HA 0.366 4.689 4.320 0.005 0.000 0.265 20 K C -0.286 176.339 176.600 0.042 0.000 0.948 20 K CA -0.988 55.324 56.287 0.042 0.000 0.842 20 K CB 2.446 34.960 32.500 0.024 0.000 1.392 20 K HN 0.290 nan 8.250 nan 0.000 0.436 21 R N 1.135 121.652 120.500 0.028 0.000 2.566 21 R HA -0.008 4.335 4.340 0.005 0.000 0.273 21 R C -0.692 175.616 176.300 0.013 0.000 0.981 21 R CA 0.785 56.897 56.100 0.020 0.000 1.091 21 R CB 0.337 30.645 30.300 0.013 0.000 0.924 21 R HN 0.499 nan 8.270 nan 0.000 0.411 22 S N 1.166 116.870 115.700 0.006 0.000 2.547 22 S HA 0.205 4.678 4.470 0.005 0.000 0.281 22 S C 0.428 175.020 174.600 -0.013 0.000 1.118 22 S CA -0.613 57.584 58.200 -0.005 0.000 0.947 22 S CB 1.714 64.907 63.200 -0.012 0.000 1.053 22 S HN 0.718 nan 8.310 nan 0.000 0.482 23 T N 2.407 116.951 114.554 -0.016 0.000 3.107 23 T HA 0.326 4.678 4.350 0.005 0.000 0.249 23 T C 0.531 175.215 174.700 -0.026 0.000 1.096 23 T CA -0.051 62.038 62.100 -0.019 0.000 1.012 23 T CB -0.549 68.309 68.868 -0.016 0.000 0.977 23 T HN 0.427 nan 8.240 nan 0.000 0.527 24 L N 1.498 122.701 121.223 -0.032 0.000 2.416 24 L HA 0.319 4.662 4.340 0.005 0.000 0.272 24 L C 1.562 178.404 176.870 -0.047 0.000 1.161 24 L CA -0.061 54.755 54.840 -0.041 0.000 0.845 24 L CB 0.791 42.820 42.059 -0.050 0.000 1.119 24 L HN 0.006 nan 8.230 nan 0.000 0.464 25 K N 0.481 120.855 120.400 -0.043 0.000 2.308 25 K HA 0.137 4.460 4.320 0.005 0.000 0.197 25 K C 0.304 176.873 176.600 -0.051 0.000 1.049 25 K CA 0.262 56.523 56.287 -0.043 0.000 0.991 25 K CB 0.582 33.063 32.500 -0.032 0.000 0.836 25 K HN 0.568 nan 8.250 nan 0.000 0.500 26 S N -0.729 114.940 115.700 -0.052 0.000 2.533 26 S HA 0.289 4.762 4.470 0.005 0.000 0.271 26 S C 0.023 174.591 174.600 -0.053 0.000 1.143 26 S CA -0.807 57.363 58.200 -0.051 0.000 0.891 26 S CB 1.430 64.609 63.200 -0.035 0.000 1.105 26 S HN 0.089 nan 8.310 nan 0.000 0.468 27 R N 1.438 121.905 120.500 -0.056 0.000 2.127 27 R HA -0.091 4.252 4.340 0.005 0.000 0.238 27 R C 2.315 178.599 176.300 -0.027 0.000 1.134 27 R CA 1.888 57.961 56.100 -0.045 0.000 0.975 27 R CB -0.435 29.841 30.300 -0.040 0.000 0.865 27 R HN 0.811 nan 8.270 nan 0.000 0.447 28 S N 1.108 116.795 115.700 -0.022 0.000 2.440 28 S HA -0.197 4.276 4.470 0.005 0.000 0.238 28 S C 1.709 176.298 174.600 -0.019 0.000 1.010 28 S CA 1.463 59.655 58.200 -0.014 0.000 0.972 28 S CB -0.223 62.970 63.200 -0.012 0.000 0.774 28 S HN 0.601 nan 8.310 nan 0.000 0.501 29 E N 1.005 121.189 120.200 -0.026 0.000 2.489 29 E HA 0.120 4.473 4.350 0.005 0.000 0.193 29 E C -0.279 176.302 176.600 -0.031 0.000 1.057 29 E CA -0.089 56.294 56.400 -0.028 0.000 0.866 29 E CB -0.025 29.657 29.700 -0.029 0.000 0.916 29 E HN 0.367 nan 8.360 nan 0.000 0.500 30 V N 2.459 122.354 119.914 -0.031 0.000 2.555 30 V HA 0.038 4.161 4.120 0.005 0.000 0.286 30 V C -0.060 176.011 176.094 -0.039 0.000 1.044 30 V CA -0.275 62.004 62.300 -0.036 0.000 1.026 30 V CB 1.175 32.978 31.823 -0.034 0.000 0.981 30 V HN 0.177 nan 8.190 nan 0.000 0.480 31 D N 4.209 124.578 120.400 -0.052 0.000 2.359 31 D HA 0.275 4.917 4.640 0.005 0.000 0.230 31 D C 0.617 176.866 176.300 -0.084 0.000 1.118 31 D CA -0.185 53.779 54.000 -0.061 0.000 0.844 31 D CB 1.270 42.030 40.800 -0.067 0.000 1.059 31 D HN 0.431 nan 8.370 nan 0.000 0.493 32 L N 2.696 123.874 121.223 -0.075 0.000 2.591 32 L HA 0.066 4.409 4.340 0.005 0.000 0.228 32 L C 1.237 178.031 176.870 -0.127 0.000 1.133 32 L CA 0.175 54.952 54.840 -0.104 0.000 0.880 32 L CB -0.404 41.621 42.059 -0.057 0.000 1.033 32 L HN 0.422 nan 8.230 nan 0.000 0.450 33 T N -1.331 113.153 114.554 -0.116 0.000 2.904 33 T HA 0.414 4.767 4.350 0.005 0.000 0.290 33 T C 0.235 174.807 174.700 -0.213 0.000 1.018 33 T CA -0.737 61.278 62.100 -0.142 0.000 1.075 33 T CB 1.733 70.525 68.868 -0.128 0.000 0.986 33 T HN -0.005 nan 8.240 nan 0.000 0.523 34 R N 1.385 121.717 120.500 -0.279 0.000 2.750 34 R HA 0.623 4.966 4.340 0.005 0.000 0.281 34 R C -0.922 175.066 176.300 -0.521 0.000 0.972 34 R CA -0.819 54.994 56.100 -0.479 0.000 0.912 34 R CB 2.330 32.157 30.300 -0.788 0.000 1.187 34 R HN 0.766 nan 8.270 nan 0.000 0.464 35 S N 1.967 117.349 115.700 -0.530 0.000 2.473 35 S HA 0.712 5.185 4.470 0.005 0.000 0.307 35 S C -1.055 173.311 174.600 -0.390 0.000 1.094 35 S CA -0.513 57.469 58.200 -0.363 0.000 1.070 35 S CB 0.755 63.836 63.200 -0.198 0.000 1.019 35 S HN 0.288 nan 8.310 nan 0.000 0.480 36 F N 0.883 120.821 119.950 -0.019 0.000 2.588 36 F HA 0.596 5.125 4.527 0.004 0.000 0.314 36 F C 0.326 175.858 175.800 -0.447 0.000 1.069 36 F CA -1.022 56.831 58.000 -0.245 0.000 0.931 36 F CB 2.017 40.687 39.000 -0.550 0.000 1.260 36 F HN 0.348 nan 8.300 nan 0.000 0.465 37 S N 2.043 117.648 115.700 -0.158 0.000 2.605 37 S HA 0.616 5.088 4.470 0.005 0.000 0.308 37 S C -1.151 173.372 174.600 -0.129 0.000 1.113 37 S CA -0.518 57.569 58.200 -0.188 0.000 1.049 37 S CB 0.506 63.705 63.200 -0.001 0.000 1.001 37 S HN 0.256 nan 8.310 nan 0.000 0.480 38 F N 2.266 122.312 119.950 0.161 0.000 2.396 38 F HA 0.447 4.977 4.527 0.004 0.000 0.343 38 F C 1.889 177.773 175.800 0.140 0.000 1.104 38 F CA -1.088 56.996 58.000 0.140 0.000 1.161 38 F CB 0.609 39.652 39.000 0.071 0.000 1.146 38 F HN 0.583 nan 8.300 nan 0.000 0.522 39 R N 1.338 122.050 120.500 0.354 0.000 2.083 39 R HA -0.182 4.161 4.340 0.005 0.000 0.237 39 R C 1.195 177.586 176.300 0.152 0.000 1.137 39 R CA 1.973 58.198 56.100 0.207 0.000 0.951 39 R CB 0.027 30.430 30.300 0.172 0.000 0.851 39 R HN 0.637 nan 8.270 nan 0.000 0.434 40 N N -0.903 117.887 118.700 0.150 0.000 2.508 40 N HA -0.064 4.679 4.740 0.005 0.000 0.186 40 N C 1.690 177.251 175.510 0.086 0.000 1.034 40 N CA 1.285 54.389 53.050 0.091 0.000 0.885 40 N CB -0.007 38.514 38.487 0.057 0.000 1.135 40 N HN 0.217 nan 8.380 nan 0.000 0.435 41 S N 0.794 116.556 115.700 0.104 0.000 2.453 41 S HA 0.007 4.480 4.470 0.005 0.000 0.231 41 S C 0.637 175.299 174.600 0.104 0.000 1.005 41 S CA 0.677 58.928 58.200 0.086 0.000 0.949 41 S CB 0.068 63.300 63.200 0.053 0.000 0.774 41 S HN 0.036 nan 8.310 nan 0.000 0.510 42 K N -0.369 120.119 120.400 0.145 0.000 3.472 42 K HA -0.108 4.214 4.320 0.005 0.000 0.315 42 K C -0.436 176.241 176.600 0.127 0.000 1.320 42 K CA 1.165 57.525 56.287 0.122 0.000 0.962 42 K CB -2.065 30.482 32.500 0.077 0.000 1.251 42 K HN 0.589 nan 8.250 nan 0.000 0.443 43 Q N 0.417 120.331 119.800 0.190 0.000 2.318 43 Q HA 0.435 4.778 4.340 0.005 0.000 0.222 43 Q C 0.908 177.036 176.000 0.213 0.000 1.003 43 Q CA 0.132 56.050 55.803 0.192 0.000 0.936 43 Q CB 0.925 29.761 28.738 0.163 0.000 1.204 43 Q HN 0.383 nan 8.270 nan 0.000 0.524 44 T N -2.243 112.416 114.554 0.175 0.000 2.932 44 T HA 0.651 5.004 4.350 0.005 0.000 0.289 44 T C -1.206 173.684 174.700 0.316 0.000 1.039 44 T CA -0.742 61.422 62.100 0.108 0.000 1.024 44 T CB 1.304 70.206 68.868 0.057 0.000 1.090 44 T HN 0.515 nan 8.240 nan 0.000 0.496 45 Y N 0.405 120.781 120.300 0.126 0.000 2.457 45 Y HA 0.658 5.211 4.550 0.004 0.000 0.343 45 Y C -1.001 174.986 175.900 0.145 0.000 0.994 45 Y CA -0.641 57.664 58.100 0.342 0.000 1.031 45 Y CB 2.257 41.088 38.460 0.619 0.000 1.246 45 Y HN 0.900 nan 8.280 nan 0.000 0.449 46 S N 3.823 119.187 115.700 -0.561 0.000 2.672 46 S HA 0.893 5.366 4.470 0.005 0.000 0.291 46 S C -0.655 173.470 174.600 -0.793 0.000 1.145 46 S CA 0.255 58.080 58.200 -0.624 0.000 1.013 46 S CB 0.910 63.968 63.200 -0.236 0.000 1.017 46 S HN 1.445 nan 8.310 nan 0.000 0.487 47 G N 1.667 109.987 108.800 -0.799 0.000 2.320 47 G HA2 0.382 4.345 3.960 0.005 0.000 0.296 47 G HA3 0.382 4.345 3.960 0.005 0.000 0.296 47 G C -1.815 173.033 174.900 -0.087 0.000 1.306 47 G CA -0.470 44.384 45.100 -0.410 0.000 0.836 47 G HN 0.756 nan 8.290 nan 0.000 0.517 48 V N 2.378 122.319 119.914 0.044 0.000 2.385 48 V HA 0.388 4.511 4.120 0.005 0.000 0.269 48 V C -1.471 174.763 176.094 0.234 0.000 1.043 48 V CA -1.019 61.339 62.300 0.096 0.000 0.906 48 V CB 1.548 33.432 31.823 0.102 0.000 0.995 48 V HN 0.567 nan 8.190 nan 0.000 0.467 49 P HA 0.267 nan 4.420 nan 0.000 0.220 49 P C -0.324 177.264 177.300 0.481 0.000 1.778 49 P CA 0.174 63.443 63.100 0.281 0.000 0.912 49 P CB -0.033 31.584 31.700 -0.138 0.000 1.861 50 I N 1.043 121.856 120.570 0.404 0.000 2.441 50 I HA 0.414 4.586 4.170 0.005 0.000 0.295 50 I C 0.398 176.681 176.117 0.277 0.000 0.994 50 I CA -1.098 60.394 61.300 0.321 0.000 1.144 50 I CB 2.033 40.182 38.000 0.248 0.000 1.314 50 I HN -0.129 nan 8.210 nan 0.000 0.445 51 I N 5.198 125.890 120.570 0.203 0.000 2.466 51 I HA 0.452 4.625 4.170 0.005 0.000 0.289 51 I C 0.248 176.449 176.117 0.139 0.000 1.026 51 I CA -0.730 60.687 61.300 0.194 0.000 1.078 51 I CB 1.947 39.980 38.000 0.056 0.000 1.249 51 I HN 0.584 nan 8.210 nan 0.000 0.429 52 A N 4.974 127.884 122.820 0.150 0.000 2.492 52 A HA 0.612 4.934 4.320 0.005 0.000 0.254 52 A C 0.641 178.285 177.584 0.100 0.000 1.091 52 A CA -0.211 51.885 52.037 0.098 0.000 0.768 52 A CB 0.153 19.198 19.000 0.075 0.000 1.028 52 A HN 0.862 nan 8.150 nan 0.000 0.498 53 A N 3.190 126.061 122.820 0.085 0.000 2.483 53 A HA 0.295 4.617 4.320 0.005 0.000 0.238 53 A C 1.032 178.673 177.584 0.094 0.000 1.070 53 A CA -0.054 52.036 52.037 0.088 0.000 0.770 53 A CB 0.019 19.077 19.000 0.097 0.000 1.008 53 A HN 1.020 nan 8.150 nan 0.000 0.497 54 N N 2.426 121.180 118.700 0.090 0.000 2.530 54 N HA -0.006 4.737 4.740 0.005 0.000 0.216 54 N C -0.249 175.324 175.510 0.105 0.000 1.315 54 N CA 0.289 53.399 53.050 0.099 0.000 0.858 54 N CB -0.490 38.052 38.487 0.093 0.000 1.138 54 N HN 0.662 nan 8.380 nan 0.000 0.473 55 M N 0.688 120.347 119.600 0.099 0.000 2.255 55 M HA 0.046 4.529 4.480 0.005 0.000 0.336 55 M C 1.183 177.511 176.300 0.047 0.000 1.135 55 M CA -0.608 54.730 55.300 0.065 0.000 1.145 55 M CB 0.824 33.469 32.600 0.075 0.000 1.473 55 M HN -0.014 nan 8.290 nan 0.000 0.462 56 D N -0.126 120.233 120.400 -0.069 0.000 2.310 56 D HA -0.137 4.505 4.640 0.005 0.000 0.212 56 D C 1.345 177.541 176.300 -0.174 0.000 0.965 56 D CA 1.625 55.445 54.000 -0.300 0.000 0.879 56 D CB -0.582 40.031 40.800 -0.312 0.000 0.921 56 D HN 0.757 nan 8.370 nan 0.000 0.510 57 T N -2.989 111.511 114.554 -0.090 0.000 3.044 57 T HA 0.221 4.574 4.350 0.005 0.000 0.250 57 T C 1.761 176.505 174.700 0.073 0.000 1.081 57 T CA 0.157 62.257 62.100 -0.001 0.000 1.040 57 T CB 0.282 69.162 68.868 0.019 0.000 0.962 57 T HN 0.072 nan 8.240 nan 0.000 0.506 58 V N 0.737 120.706 119.914 0.092 0.000 2.854 58 V HA 0.408 4.530 4.120 0.005 0.000 0.236 58 V C 2.086 178.226 176.094 0.078 0.000 1.157 58 V CA 0.589 62.937 62.300 0.080 0.000 1.187 58 V CB -0.588 31.288 31.823 0.088 0.000 0.949 58 V HN 0.515 nan 8.190 nan 0.000 0.488 59 G N 2.919 111.778 108.800 0.098 0.000 3.401 59 G HA2 0.319 4.282 3.960 0.005 0.000 0.251 59 G HA3 0.319 4.282 3.960 0.005 0.000 0.251 59 G C 0.427 175.303 174.900 -0.041 0.000 0.960 59 G CA 0.607 45.732 45.100 0.042 0.000 1.900 59 G HN 0.519 nan 8.290 nan 0.000 0.645 60 T N -2.808 111.735 114.554 -0.017 0.000 2.944 60 T HA 0.480 4.833 4.350 0.005 0.000 0.284 60 T C 1.005 175.579 174.700 -0.209 0.000 1.010 60 T CA -0.764 61.307 62.100 -0.048 0.000 1.025 60 T CB 1.190 70.127 68.868 0.115 0.000 1.079 60 T HN -0.042 nan 8.240 nan 0.000 0.516 61 F N 0.695 120.489 119.950 -0.260 0.000 2.171 61 F HA 0.087 4.617 4.527 0.005 0.000 0.300 61 F C 2.409 178.073 175.800 -0.227 0.000 1.090 61 F CA 1.016 58.632 58.000 -0.640 0.000 1.293 61 F CB -1.067 37.376 39.000 -0.928 0.000 1.013 61 F HN 0.596 nan 8.300 nan 0.000 0.486 62 E N -0.468 119.806 120.200 0.123 0.000 2.085 62 E HA -0.248 4.105 4.350 0.005 0.000 0.194 62 E C 2.115 178.772 176.600 0.094 0.000 0.994 62 E CA 1.327 57.805 56.400 0.129 0.000 0.801 62 E CB -0.501 29.277 29.700 0.130 0.000 0.743 62 E HN 0.258 nan 8.360 nan 0.000 0.453 63 M N 0.465 120.101 119.600 0.060 0.000 2.086 63 M HA -0.079 4.404 4.480 0.005 0.000 0.261 63 M C 2.030 178.360 176.300 0.051 0.000 1.067 63 M CA 1.884 57.207 55.300 0.038 0.000 1.116 63 M CB -0.496 32.117 32.600 0.022 0.000 1.348 63 M HN 0.111 nan 8.290 nan 0.000 0.407 64 A N -0.368 122.470 122.820 0.031 0.000 1.908 64 A HA -0.204 4.118 4.320 0.005 0.000 0.218 64 A C 2.280 179.957 177.584 0.156 0.000 1.181 64 A CA 1.920 53.995 52.037 0.062 0.000 0.627 64 A CB -0.758 18.221 19.000 -0.035 0.000 0.818 64 A HN 0.557 nan 8.150 nan 0.000 0.445 65 K N -0.462 120.057 120.400 0.199 0.000 2.097 65 K HA -0.075 4.248 4.320 0.005 0.000 0.206 65 K C 1.939 178.611 176.600 0.120 0.000 1.049 65 K CA 1.484 57.885 56.287 0.190 0.000 0.933 65 K CB -0.264 32.347 32.500 0.186 0.000 0.717 65 K HN 0.355 nan 8.250 nan 0.000 0.442 66 V N 1.250 121.233 119.914 0.116 0.000 2.283 66 V HA -0.223 3.899 4.120 0.005 0.000 0.243 66 V C 2.182 178.410 176.094 0.223 0.000 1.039 66 V CA 1.250 63.631 62.300 0.135 0.000 1.016 66 V CB -0.321 31.567 31.823 0.108 0.000 0.650 66 V HN 0.186 nan 8.190 nan 0.000 0.449 67 L N -0.160 121.175 121.223 0.186 0.000 2.127 67 L HA -0.184 4.158 4.340 0.005 0.000 0.211 67 L C 2.557 179.576 176.870 0.250 0.000 1.089 67 L CA 1.940 56.916 54.840 0.226 0.000 0.757 67 L CB -1.232 40.910 42.059 0.137 0.000 0.899 67 L HN 0.545 nan 8.230 nan 0.000 0.434 68 C N -0.085 119.321 119.300 0.177 0.000 2.413 68 C HA -0.209 4.254 4.460 0.005 0.000 0.276 68 C C 2.819 177.863 174.990 0.090 0.000 1.248 68 C CA 0.854 59.956 59.018 0.140 0.000 1.742 68 C CB -0.714 27.082 27.740 0.094 0.000 2.017 68 C HN 0.485 nan 8.230 nan 0.000 0.481 69 K N -0.728 119.690 120.400 0.030 0.000 2.281 69 K HA -0.125 4.198 4.320 0.005 0.000 0.203 69 K C 1.129 177.576 176.600 -0.256 0.000 1.046 69 K CA 1.563 57.760 56.287 -0.149 0.000 0.938 69 K CB -0.256 32.073 32.500 -0.284 0.000 0.737 69 K HN 0.595 nan 8.250 nan 0.000 0.458 70 F N 0.060 120.028 119.950 0.030 0.000 2.695 70 F HA 0.121 4.651 4.527 0.005 0.000 0.303 70 F C 0.498 176.332 175.800 0.056 0.000 1.091 70 F CA -0.182 57.837 58.000 0.031 0.000 1.300 70 F CB 0.507 39.520 39.000 0.023 0.000 1.071 70 F HN -0.207 nan 8.300 nan 0.000 0.578 71 S N 0.359 116.194 115.700 0.225 0.000 3.593 71 S HA -0.175 4.297 4.470 0.005 0.000 0.301 71 S C -0.024 174.716 174.600 0.233 0.000 1.209 71 S CA -0.063 58.274 58.200 0.229 0.000 0.878 71 S CB -2.008 61.283 63.200 0.152 0.000 1.000 71 S HN 0.141 nan 8.310 nan 0.000 0.578 72 L N 0.014 121.393 121.223 0.260 0.000 2.400 72 L HA 0.835 5.178 4.340 0.005 0.000 0.264 72 L C 0.092 177.135 176.870 0.288 0.000 1.061 72 L CA -0.129 54.863 54.840 0.254 0.000 0.799 72 L CB 0.489 42.671 42.059 0.205 0.000 1.240 72 L HN 0.320 nan 8.230 nan 0.000 0.461 73 F N -0.731 119.308 119.950 0.147 0.000 2.492 73 F HA 0.585 5.114 4.527 0.004 0.000 0.327 73 F C -0.382 175.474 175.800 0.093 0.000 1.079 73 F CA -0.257 57.824 58.000 0.135 0.000 0.967 73 F CB 1.795 40.842 39.000 0.078 0.000 1.169 73 F HN 0.298 nan 8.300 nan 0.000 0.472 74 T N 4.420 119.002 114.554 0.046 0.000 2.840 74 T HA 0.581 4.933 4.350 0.005 0.000 0.287 74 T C -0.699 174.096 174.700 0.158 0.000 0.991 74 T CA -0.538 61.630 62.100 0.112 0.000 0.964 74 T CB 1.303 70.172 68.868 0.001 0.000 0.954 74 T HN 0.716 nan 8.240 nan 0.000 0.438 75 A N 3.767 126.734 122.820 0.244 0.000 2.343 75 A HA 0.582 4.905 4.320 0.005 0.000 0.305 75 A C 0.386 178.040 177.584 0.115 0.000 1.308 75 A CA -0.477 51.689 52.037 0.214 0.000 0.949 75 A CB -0.163 18.939 19.000 0.170 0.000 1.148 75 A HN 0.724 nan 8.150 nan 0.000 0.545 76 V N 4.490 124.467 119.914 0.106 0.000 2.686 76 V HA 0.146 4.269 4.120 0.005 0.000 0.295 76 V C 0.938 177.044 176.094 0.019 0.000 1.055 76 V CA -0.273 62.001 62.300 -0.043 0.000 1.050 76 V CB 0.228 31.955 31.823 -0.161 0.000 0.984 76 V HN 1.095 nan 8.190 nan 0.000 0.482 77 H N 3.550 122.593 119.070 -0.044 0.000 2.801 77 H HA 0.163 4.722 4.556 0.005 0.000 0.377 77 H C 0.792 176.065 175.328 -0.092 0.000 1.304 77 H CA -0.217 55.781 56.048 -0.082 0.000 1.451 77 H CB 0.307 29.990 29.762 -0.132 0.000 1.474 77 H HN 0.626 nan 8.280 nan 0.000 0.620 78 K N 0.346 120.736 120.400 -0.017 0.000 2.446 78 K HA 0.065 4.388 4.320 0.005 0.000 0.203 78 K C -0.373 175.961 176.600 -0.443 0.000 1.027 78 K CA -0.172 55.978 56.287 -0.228 0.000 1.166 78 K CB 0.123 32.454 32.500 -0.281 0.000 0.869 78 K HN 0.647 nan 8.250 nan 0.000 0.504 79 H N 0.299 119.467 119.070 0.164 0.000 2.475 79 H HA 0.186 4.745 4.556 0.005 0.000 0.276 79 H C -0.915 174.448 175.328 0.057 0.000 1.126 79 H CA -0.382 55.653 56.048 -0.023 0.000 1.023 79 H CB -0.229 29.311 29.762 -0.370 0.000 1.669 79 H HN 0.157 nan 8.280 nan 0.000 0.573 80 Y N 1.140 121.595 120.300 0.258 0.000 2.419 80 Y HA 0.203 4.756 4.550 0.005 0.000 0.328 80 Y C 1.093 177.183 175.900 0.317 0.000 1.162 80 Y CA -0.984 57.257 58.100 0.235 0.000 1.174 80 Y CB 1.298 39.785 38.460 0.044 0.000 1.228 80 Y HN 0.029 nan 8.280 nan 0.000 0.473 81 S N 1.589 117.584 115.700 0.490 0.000 2.632 81 S HA 0.078 4.551 4.470 0.005 0.000 0.267 81 S C 0.838 175.680 174.600 0.403 0.000 1.276 81 S CA -0.757 57.654 58.200 0.352 0.000 0.998 81 S CB 0.989 64.346 63.200 0.262 0.000 0.953 81 S HN 0.748 nan 8.310 nan 0.000 0.547 82 L N 2.501 123.877 121.223 0.256 0.000 2.043 82 L HA -0.067 4.275 4.340 0.005 0.000 0.212 82 L C 2.269 179.281 176.870 0.236 0.000 1.075 82 L CA 1.740 56.703 54.840 0.205 0.000 0.752 82 L CB -1.090 41.028 42.059 0.098 0.000 0.891 82 L HN 0.708 nan 8.230 nan 0.000 0.432 83 V N -0.614 119.418 119.914 0.196 0.000 2.358 83 V HA -0.302 3.820 4.120 0.005 0.000 0.246 83 V C 2.568 178.757 176.094 0.159 0.000 1.047 83 V CA 1.906 64.296 62.300 0.150 0.000 1.035 83 V CB -0.570 31.325 31.823 0.121 0.000 0.658 83 V HN 0.554 nan 8.190 nan 0.000 0.452 84 Q N -1.435 118.494 119.800 0.215 0.000 2.096 84 Q HA -0.271 4.072 4.340 0.005 0.000 0.204 84 Q C 2.107 178.126 176.000 0.030 0.000 0.982 84 Q CA 2.369 58.269 55.803 0.161 0.000 0.850 84 Q CB -0.286 28.631 28.738 0.298 0.000 0.901 84 Q HN 0.726 nan 8.270 nan 0.000 0.422 85 W N 1.276 122.616 121.300 0.067 0.000 2.335 85 W HA -0.206 4.457 4.660 0.005 0.000 0.311 85 W C 2.342 178.820 176.519 -0.067 0.000 1.213 85 W CA 1.426 58.773 57.345 0.003 0.000 1.274 85 W CB -0.133 29.405 29.460 0.131 0.000 1.148 85 W HN 0.223 nan 8.180 nan 0.000 0.498 86 Q N -0.333 119.584 119.800 0.194 0.000 2.119 86 Q HA -0.212 4.131 4.340 0.005 0.000 0.201 86 Q C 1.994 177.989 176.000 -0.007 0.000 0.972 86 Q CA 1.483 57.339 55.803 0.087 0.000 0.847 86 Q CB -0.494 28.290 28.738 0.076 0.000 0.903 86 Q HN 0.403 nan 8.270 nan 0.000 0.433 87 E N 0.214 120.399 120.200 -0.025 0.000 2.070 87 E HA -0.233 4.120 4.350 0.005 0.000 0.197 87 E C 1.621 178.113 176.600 -0.180 0.000 1.004 87 E CA 1.222 57.574 56.400 -0.081 0.000 0.805 87 E CB -0.074 29.591 29.700 -0.058 0.000 0.744 87 E HN 0.296 nan 8.360 nan 0.000 0.451 88 F N 0.458 120.128 119.950 -0.467 0.000 2.163 88 F HA -0.010 4.520 4.527 0.005 0.000 0.297 88 F C 1.989 177.563 175.800 -0.377 0.000 1.094 88 F CA 1.321 58.927 58.000 -0.656 0.000 1.290 88 F CB -0.375 37.685 39.000 -1.567 0.000 1.017 88 F HN 0.019 nan 8.300 nan 0.000 0.483 89 A N 0.295 122.948 122.820 -0.279 0.000 1.898 89 A HA -0.007 4.316 4.320 0.005 0.000 0.216 89 A C 2.474 179.918 177.584 -0.233 0.000 1.181 89 A CA 1.581 53.499 52.037 -0.199 0.000 0.620 89 A CB -1.777 17.232 19.000 0.016 0.000 0.819 89 A HN 0.492 nan 8.150 nan 0.000 0.442 90 G N -1.230 107.461 108.800 -0.183 0.000 2.418 90 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 90 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 90 G C 1.553 176.335 174.900 -0.196 0.000 1.158 90 G CA 0.911 45.921 45.100 -0.149 0.000 0.771 90 G HN 0.491 nan 8.290 nan 0.000 0.545 91 Q N 0.205 119.843 119.800 -0.270 0.000 2.331 91 Q HA 0.052 4.395 4.340 0.005 0.000 0.203 91 Q C 0.377 176.177 176.000 -0.333 0.000 0.944 91 Q CA 0.534 56.180 55.803 -0.262 0.000 0.892 91 Q CB 0.270 28.860 28.738 -0.246 0.000 0.983 91 Q HN 0.466 nan 8.270 nan 0.000 0.482 92 N N 0.674 119.070 118.700 -0.506 0.000 2.679 92 N HA 0.133 4.876 4.740 0.005 0.000 0.302 92 N C -2.164 173.100 175.510 -0.410 0.000 1.941 92 N CA -0.904 51.825 53.050 -0.535 0.000 0.875 92 N CB 1.330 39.234 38.487 -0.972 0.000 1.278 92 N HN 0.033 nan 8.380 nan 0.000 0.490 93 P HA -0.112 nan 4.420 nan 0.000 0.216 93 P C 0.334 177.551 177.300 -0.137 0.000 1.150 93 P CA 1.365 64.362 63.100 -0.173 0.000 0.843 93 P CB 0.368 31.992 31.700 -0.127 0.000 0.787 94 D N -1.553 118.766 120.400 -0.135 0.000 2.324 94 D HA 0.021 4.663 4.640 0.005 0.000 0.235 94 D C 0.660 176.902 176.300 -0.097 0.000 1.095 94 D CA 0.301 54.239 54.000 -0.104 0.000 0.871 94 D CB -0.777 39.969 40.800 -0.091 0.000 0.906 94 D HN 0.171 nan 8.370 nan 0.000 0.522 95 C N -0.028 119.209 119.300 -0.106 0.000 3.000 95 C HA 0.288 4.751 4.460 0.005 0.000 0.286 95 C C 2.025 177.035 174.990 0.033 0.000 1.343 95 C CA -0.349 58.650 59.018 -0.032 0.000 1.742 95 C CB -0.744 26.992 27.740 -0.006 0.000 2.200 95 C HN 0.357 nan 8.230 nan 0.000 0.621 96 L N 1.015 122.238 121.223 0.001 0.000 2.477 96 L HA 0.036 4.378 4.340 0.005 0.000 0.220 96 L C 2.519 179.415 176.870 0.043 0.000 1.106 96 L CA 0.850 55.733 54.840 0.071 0.000 0.851 96 L CB -0.354 41.744 42.059 0.065 0.000 0.994 96 L HN 0.509 nan 8.230 nan 0.000 0.462 97 E N -0.277 119.886 120.200 -0.060 0.000 2.216 97 E HA -0.162 4.191 4.350 0.005 0.000 0.192 97 E C 0.429 177.000 176.600 -0.048 0.000 0.988 97 E CA 0.921 57.281 56.400 -0.067 0.000 0.834 97 E CB -0.198 29.369 29.700 -0.222 0.000 0.772 97 E HN 0.599 nan 8.360 nan 0.000 0.479 98 H N 0.664 119.685 119.070 -0.082 0.000 2.476 98 H HA 0.380 4.938 4.556 0.005 0.000 0.256 98 H C -0.723 173.923 175.328 -1.137 0.000 1.321 98 H CA -0.577 55.119 56.048 -0.586 0.000 1.056 98 H CB 0.261 29.894 29.762 -0.216 0.000 1.643 98 H HN -0.004 nan 8.280 nan 0.000 0.541 99 L N 1.004 121.917 121.223 -0.516 0.000 2.342 99 L HA 0.786 5.129 4.340 0.005 0.000 0.271 99 L C -0.217 176.656 176.870 0.005 0.000 1.008 99 L CA -1.138 53.542 54.840 -0.267 0.000 0.818 99 L CB 1.958 44.101 42.059 0.139 0.000 1.296 99 L HN 0.272 nan 8.230 nan 0.000 0.427 100 A N 1.645 124.595 122.820 0.217 0.000 2.365 100 A HA 0.868 5.191 4.320 0.005 0.000 0.318 100 A C -0.552 177.247 177.584 0.358 0.000 1.091 100 A CA -0.522 51.737 52.037 0.371 0.000 0.763 100 A CB 1.667 20.923 19.000 0.427 0.000 1.248 100 A HN 0.740 nan 8.150 nan 0.000 0.442 101 A N 1.408 124.365 122.820 0.229 0.000 2.309 101 A HA 0.687 5.010 4.320 0.005 0.000 0.298 101 A C 0.294 177.924 177.584 0.076 0.000 1.165 101 A CA -0.232 51.868 52.037 0.105 0.000 0.821 101 A CB 0.292 19.095 19.000 -0.329 0.000 1.102 101 A HN 0.870 nan 8.150 nan 0.000 0.500 102 S N 0.580 116.339 115.700 0.099 0.000 2.549 102 S HA 0.756 5.229 4.470 0.005 0.000 0.297 102 S C -0.161 174.474 174.600 0.057 0.000 1.115 102 S CA -0.497 57.753 58.200 0.084 0.000 1.059 102 S CB 1.495 64.750 63.200 0.092 0.000 1.046 102 S HN 0.890 nan 8.310 nan 0.000 0.506 103 S N 0.607 116.372 115.700 0.107 0.000 2.533 103 S HA 0.697 5.170 4.470 0.005 0.000 0.271 103 S C 0.133 174.838 174.600 0.174 0.000 1.143 103 S CA -0.561 57.725 58.200 0.144 0.000 0.891 103 S CB 1.049 64.407 63.200 0.263 0.000 1.105 103 S HN 0.866 nan 8.310 nan 0.000 0.468 104 G N 0.934 109.788 108.800 0.091 0.000 2.508 104 G HA2 0.372 4.335 3.960 0.005 0.000 0.278 104 G HA3 0.372 4.335 3.960 0.005 0.000 0.278 104 G C 1.081 175.899 174.900 -0.138 0.000 1.389 104 G CA 0.332 45.447 45.100 0.026 0.000 1.050 104 G HN 0.962 nan 8.290 nan 0.000 0.522 105 T N -2.745 111.586 114.554 -0.370 0.000 3.065 105 T HA 0.274 4.627 4.350 0.005 0.000 0.252 105 T C 1.308 175.731 174.700 -0.461 0.000 1.099 105 T CA 0.504 62.023 62.100 -0.969 0.000 1.063 105 T CB -0.081 68.437 68.868 -0.583 0.000 0.948 105 T HN 0.710 nan 8.240 nan 0.000 0.506 106 G N 1.521 110.227 108.800 -0.157 0.000 2.491 106 G HA2 0.330 4.293 3.960 0.005 0.000 0.238 106 G HA3 0.330 4.293 3.960 0.005 0.000 0.238 106 G C 1.107 176.039 174.900 0.054 0.000 1.277 106 G CA 0.035 45.118 45.100 -0.029 0.000 0.851 106 G HN 0.369 nan 8.290 nan 0.000 0.573 107 S N 0.887 116.635 115.700 0.080 0.000 2.383 107 S HA -0.211 4.261 4.470 0.005 0.000 0.229 107 S C 2.439 177.145 174.600 0.176 0.000 1.030 107 S CA 1.778 60.067 58.200 0.149 0.000 1.002 107 S CB -0.525 62.739 63.200 0.105 0.000 0.829 107 S HN 0.640 nan 8.310 nan 0.000 0.467 108 S N 1.825 117.593 115.700 0.113 0.000 2.348 108 S HA -0.171 4.302 4.470 0.005 0.000 0.221 108 S C 1.643 176.300 174.600 0.094 0.000 1.033 108 S CA 1.580 59.836 58.200 0.094 0.000 1.010 108 S CB -1.048 62.193 63.200 0.069 0.000 0.891 108 S HN 0.534 nan 8.310 nan 0.000 0.442 109 D N 0.297 120.751 120.400 0.091 0.000 2.133 109 D HA -0.124 4.518 4.640 0.005 0.000 0.192 109 D C 1.551 177.938 176.300 0.145 0.000 1.001 109 D CA 1.297 55.348 54.000 0.085 0.000 0.844 109 D CB -0.559 40.289 40.800 0.080 0.000 0.944 109 D HN 0.485 nan 8.370 nan 0.000 0.447 110 F N 1.484 121.494 119.950 0.100 0.000 2.102 110 F HA -0.117 4.413 4.527 0.004 0.000 0.298 110 F C 2.213 178.072 175.800 0.099 0.000 1.105 110 F CA 1.430 59.528 58.000 0.162 0.000 1.239 110 F CB -0.223 38.925 39.000 0.246 0.000 0.991 110 F HN -0.069 nan 8.300 nan 0.000 0.474 111 E N -0.271 119.972 120.200 0.071 0.000 2.118 111 E HA -0.271 4.081 4.350 0.005 0.000 0.195 111 E C 2.193 178.729 176.600 -0.107 0.000 0.992 111 E CA 1.605 57.980 56.400 -0.043 0.000 0.804 111 E CB -0.206 29.531 29.700 0.062 0.000 0.741 111 E HN 0.592 nan 8.360 nan 0.000 0.458 112 Q N 0.148 119.908 119.800 -0.066 0.000 2.050 112 Q HA -0.188 4.155 4.340 0.005 0.000 0.202 112 Q C 2.350 178.242 176.000 -0.181 0.000 0.980 112 Q CA 1.162 56.915 55.803 -0.084 0.000 0.840 112 Q CB -0.190 28.523 28.738 -0.042 0.000 0.898 112 Q HN 0.220 nan 8.270 nan 0.000 0.424 113 L N 1.256 122.350 121.223 -0.215 0.000 2.012 113 L HA -0.218 4.125 4.340 0.005 0.000 0.210 113 L C 1.974 178.612 176.870 -0.388 0.000 1.073 113 L CA 1.885 56.541 54.840 -0.307 0.000 0.748 113 L CB -0.362 41.550 42.059 -0.245 0.000 0.891 113 L HN 0.168 nan 8.230 nan 0.000 0.431 114 E N -0.889 119.062 120.200 -0.415 0.000 2.058 114 E HA -0.280 4.073 4.350 0.005 0.000 0.194 114 E C 2.169 178.670 176.600 -0.166 0.000 0.997 114 E CA 1.688 57.930 56.400 -0.264 0.000 0.801 114 E CB -0.175 29.326 29.700 -0.331 0.000 0.746 114 E HN 0.651 nan 8.360 nan 0.000 0.450 115 Q N 0.191 119.891 119.800 -0.168 0.000 2.030 115 Q HA -0.198 4.144 4.340 0.005 0.000 0.204 115 Q C 2.412 178.317 176.000 -0.159 0.000 0.986 115 Q CA 1.245 56.978 55.803 -0.117 0.000 0.843 115 Q CB -0.273 28.415 28.738 -0.083 0.000 0.904 115 Q HN 0.371 nan 8.270 nan 0.000 0.420 116 I N 0.791 121.198 120.570 -0.272 0.000 2.127 116 I HA -0.328 3.845 4.170 0.005 0.000 0.241 116 I C 2.360 178.286 176.117 -0.318 0.000 1.075 116 I CA 1.242 62.300 61.300 -0.403 0.000 1.334 116 I CB -0.328 37.193 38.000 -0.798 0.000 1.040 116 I HN 0.169 nan 8.210 nan 0.000 0.405 117 L N -0.204 120.814 121.223 -0.341 0.000 2.093 117 L HA -0.159 4.184 4.340 0.005 0.000 0.208 117 L C 2.623 179.440 176.870 -0.087 0.000 1.085 117 L CA 1.061 55.722 54.840 -0.297 0.000 0.755 117 L CB -0.654 40.970 42.059 -0.724 0.000 0.904 117 L HN 0.251 nan 8.230 nan 0.000 0.435 118 E N 0.391 120.567 120.200 -0.040 0.000 2.106 118 E HA -0.161 4.192 4.350 0.005 0.000 0.192 118 E C 2.222 178.827 176.600 0.008 0.000 0.984 118 E CA 1.380 57.797 56.400 0.029 0.000 0.806 118 E CB -0.012 29.705 29.700 0.028 0.000 0.750 118 E HN 0.445 nan 8.360 nan 0.000 0.458 119 A N 0.463 123.269 122.820 -0.023 0.000 2.016 119 A HA 0.036 4.358 4.320 0.005 0.000 0.217 119 A C 1.380 178.967 177.584 0.005 0.000 1.162 119 A CA 0.392 52.425 52.037 -0.007 0.000 0.662 119 A CB 0.122 19.116 19.000 -0.010 0.000 0.812 119 A HN 0.116 nan 8.150 nan 0.000 0.450 120 I N -0.084 120.483 120.570 -0.006 0.000 2.668 120 I HA 0.219 4.391 4.170 0.005 0.000 0.276 120 I C -2.170 173.967 176.117 0.032 0.000 1.139 120 I CA -1.712 59.602 61.300 0.023 0.000 1.133 120 I CB 1.862 39.893 38.000 0.051 0.000 1.327 120 I HN -0.021 nan 8.210 nan 0.000 0.520 121 P HA -0.174 nan 4.420 nan 0.000 0.219 121 P C 1.257 178.566 177.300 0.015 0.000 1.146 121 P CA 1.304 64.425 63.100 0.035 0.000 0.808 121 P CB 0.239 31.953 31.700 0.024 0.000 0.779 122 Q N -0.984 118.834 119.800 0.029 0.000 2.291 122 Q HA -0.028 4.314 4.340 0.005 0.000 0.205 122 Q C 0.422 176.463 176.000 0.068 0.000 0.970 122 Q CA 0.602 56.426 55.803 0.035 0.000 0.876 122 Q CB -0.569 28.194 28.738 0.041 0.000 0.935 122 Q HN 0.108 nan 8.270 nan 0.000 0.455 123 V N 2.057 122.028 119.914 0.094 0.000 2.387 123 V HA 0.047 4.169 4.120 0.005 0.000 0.260 123 V C 0.651 176.798 176.094 0.089 0.000 1.054 123 V CA 0.227 62.611 62.300 0.140 0.000 0.967 123 V CB 0.907 32.798 31.823 0.113 0.000 1.036 123 V HN 0.146 nan 8.190 nan 0.000 0.481 124 K N 3.803 124.254 120.400 0.084 0.000 2.413 124 K HA 0.284 4.607 4.320 0.005 0.000 0.204 124 K C -0.651 175.828 176.600 -0.202 0.000 1.041 124 K CA 0.095 56.250 56.287 -0.219 0.000 1.082 124 K CB 0.622 32.965 32.500 -0.261 0.000 0.871 124 K HN 0.606 nan 8.250 nan 0.000 0.535 125 Y N -0.006 120.383 120.300 0.147 0.000 2.446 125 Y HA 0.507 5.060 4.550 0.005 0.000 0.345 125 Y C 0.125 176.082 175.900 0.094 0.000 0.984 125 Y CA -0.930 57.255 58.100 0.142 0.000 1.058 125 Y CB 1.840 40.477 38.460 0.295 0.000 1.220 125 Y HN -0.231 nan 8.280 nan 0.000 0.455 126 I N 2.556 123.223 120.570 0.161 0.000 2.465 126 I HA 0.320 4.493 4.170 0.005 0.000 0.291 126 I C -1.084 175.075 176.117 0.069 0.000 1.014 126 I CA -0.690 60.640 61.300 0.049 0.000 1.093 126 I CB 1.758 39.722 38.000 -0.061 0.000 1.267 126 I HN 0.572 nan 8.210 nan 0.000 0.431 127 C N 8.148 127.499 119.300 0.086 0.000 2.258 127 C HA 0.529 4.992 4.460 0.005 0.000 0.321 127 C C -0.083 174.983 174.990 0.126 0.000 1.168 127 C CA -0.528 58.540 59.018 0.085 0.000 1.531 127 C CB -0.902 26.892 27.740 0.090 0.000 2.095 127 C HN 0.618 nan 8.230 nan 0.000 0.449 128 L N 5.494 126.819 121.223 0.170 0.000 2.264 128 L HA 0.484 4.827 4.340 0.005 0.000 0.289 128 L C -0.376 176.692 176.870 0.331 0.000 1.044 128 L CA 0.225 55.253 54.840 0.314 0.000 0.807 128 L CB 0.959 43.237 42.059 0.365 0.000 1.192 128 L HN 0.597 nan 8.230 nan 0.000 0.425 129 D N 3.291 123.833 120.400 0.236 0.000 2.788 129 D HA 0.553 5.196 4.640 0.005 0.000 0.247 129 D C -1.063 175.208 176.300 -0.048 0.000 1.236 129 D CA -0.202 53.840 54.000 0.070 0.000 0.898 129 D CB 2.167 43.001 40.800 0.056 0.000 1.401 129 D HN 0.236 nan 8.370 nan 0.000 0.549 130 V N 0.681 120.437 119.914 -0.264 0.000 3.078 130 V HA 0.861 4.984 4.120 0.005 0.000 0.311 130 V C 1.008 176.963 176.094 -0.231 0.000 1.138 130 V CA -0.254 61.874 62.300 -0.287 0.000 1.007 130 V CB 1.183 32.730 31.823 -0.460 0.000 1.045 130 V HN 0.469 nan 8.190 nan 0.000 0.432 131 A N 1.697 124.434 122.820 -0.138 0.000 1.969 131 A HA 0.057 4.380 4.320 0.005 0.000 0.218 131 A C 1.135 178.675 177.584 -0.073 0.000 1.169 131 A CA 1.971 53.960 52.037 -0.080 0.000 0.635 131 A CB -0.652 18.321 19.000 -0.046 0.000 0.810 131 A HN 1.087 nan 8.150 nan 0.000 0.445 132 N N -0.434 118.206 118.700 -0.099 0.000 2.626 132 N HA 0.392 5.135 4.740 0.005 0.000 0.249 132 N C 0.493 175.941 175.510 -0.103 0.000 1.021 132 N CA 0.262 53.302 53.050 -0.017 0.000 0.886 132 N CB 0.969 39.472 38.487 0.027 0.000 1.149 132 N HN 0.030 nan 8.380 nan 0.000 0.517 133 G N 1.084 109.797 108.800 -0.144 0.000 3.026 133 G HA2 -0.082 3.881 3.960 0.005 0.000 0.208 133 G HA3 -0.082 3.881 3.960 0.005 0.000 0.208 133 G C 0.268 175.117 174.900 -0.085 0.000 1.169 133 G CA 0.306 45.250 45.100 -0.261 0.000 0.788 133 G HN 0.579 nan 8.290 nan 0.000 0.533 134 Y N 0.437 120.756 120.300 0.031 0.000 2.482 134 Y HA 0.256 4.809 4.550 0.004 0.000 0.270 134 Y C 1.870 177.819 175.900 0.082 0.000 1.152 134 Y CA -0.174 57.960 58.100 0.056 0.000 1.292 134 Y CB 0.470 38.941 38.460 0.019 0.000 1.070 134 Y HN 0.169 nan 8.280 nan 0.000 0.528 135 S N 0.763 116.594 115.700 0.219 0.000 2.531 135 S HA -0.027 4.446 4.470 0.005 0.000 0.279 135 S C 1.370 176.098 174.600 0.213 0.000 1.305 135 S CA -0.404 57.915 58.200 0.199 0.000 1.058 135 S CB 0.862 64.180 63.200 0.196 0.000 0.899 135 S HN 0.539 nan 8.310 nan 0.000 0.493 136 E N 2.629 122.929 120.200 0.166 0.000 2.204 136 E HA -0.222 4.131 4.350 0.005 0.000 0.195 136 E C 1.682 178.374 176.600 0.154 0.000 0.990 136 E CA 1.129 57.608 56.400 0.132 0.000 0.821 136 E CB -0.153 29.606 29.700 0.097 0.000 0.750 136 E HN 0.902 nan 8.360 nan 0.000 0.477 137 H N -0.684 118.446 119.070 0.099 0.000 2.387 137 H HA -0.168 4.391 4.556 0.004 0.000 0.299 137 H C 1.847 177.278 175.328 0.172 0.000 1.090 137 H CA 1.535 57.642 56.048 0.099 0.000 1.332 137 H CB -0.148 29.658 29.762 0.072 0.000 1.386 137 H HN 0.286 nan 8.280 nan 0.000 0.516 138 F N 1.204 121.197 119.950 0.072 0.000 2.146 138 F HA -0.137 4.393 4.527 0.005 0.000 0.298 138 F C 2.416 178.242 175.800 0.044 0.000 1.096 138 F CA 0.997 59.028 58.000 0.052 0.000 1.275 138 F CB -0.730 38.314 39.000 0.073 0.000 1.008 138 F HN -0.052 nan 8.300 nan 0.000 0.480 139 V N 0.565 120.486 119.914 0.012 0.000 2.287 139 V HA -0.296 3.826 4.120 0.005 0.000 0.248 139 V C 2.445 178.447 176.094 -0.154 0.000 1.053 139 V CA 2.241 64.476 62.300 -0.108 0.000 1.027 139 V CB -0.646 31.167 31.823 -0.016 0.000 0.646 139 V HN 0.272 nan 8.190 nan 0.000 0.447 140 E N -0.691 119.450 120.200 -0.098 0.000 2.150 140 E HA -0.194 4.159 4.350 0.005 0.000 0.193 140 E C 1.971 178.477 176.600 -0.156 0.000 0.985 140 E CA 1.164 57.495 56.400 -0.114 0.000 0.814 140 E CB -0.372 29.281 29.700 -0.078 0.000 0.752 140 E HN 0.646 nan 8.360 nan 0.000 0.466 141 F N 1.514 121.254 119.950 -0.350 0.000 2.113 141 F HA -0.171 4.359 4.527 0.005 0.000 0.297 141 F C 2.204 177.799 175.800 -0.342 0.000 1.103 141 F CA 0.801 58.583 58.000 -0.363 0.000 1.248 141 F CB -0.382 38.413 39.000 -0.342 0.000 0.999 141 F HN -0.223 nan 8.300 nan 0.000 0.475 142 V N 1.056 120.667 119.914 -0.504 0.000 2.282 142 V HA -0.374 3.749 4.120 0.005 0.000 0.249 142 V C 2.406 178.281 176.094 -0.364 0.000 1.057 142 V CA 2.442 64.432 62.300 -0.516 0.000 1.032 142 V CB -0.833 30.686 31.823 -0.507 0.000 0.645 142 V HN 0.294 nan 8.190 nan 0.000 0.447 143 K N -0.254 119.978 120.400 -0.279 0.000 2.063 143 K HA -0.224 4.099 4.320 0.005 0.000 0.208 143 K C 1.915 178.383 176.600 -0.220 0.000 1.048 143 K CA 1.854 58.020 56.287 -0.201 0.000 0.928 143 K CB -0.379 32.032 32.500 -0.150 0.000 0.713 143 K HN 0.460 nan 8.250 nan 0.000 0.442 144 D N 0.410 120.636 120.400 -0.290 0.000 2.097 144 D HA -0.125 4.518 4.640 0.005 0.000 0.195 144 D C 1.972 178.082 176.300 -0.316 0.000 0.989 144 D CA 0.913 54.728 54.000 -0.309 0.000 0.827 144 D CB -0.273 40.294 40.800 -0.389 0.000 0.966 144 D HN -0.073 nan 8.370 nan 0.000 0.456 145 V N 0.918 120.584 119.914 -0.413 0.000 2.343 145 V HA -0.231 3.892 4.120 0.005 0.000 0.247 145 V C 2.461 178.523 176.094 -0.053 0.000 1.051 145 V CA 1.523 63.702 62.300 -0.203 0.000 1.036 145 V CB -0.414 31.217 31.823 -0.320 0.000 0.654 145 V HN 0.067 nan 8.190 nan 0.000 0.451 146 R N 1.242 121.675 120.500 -0.111 0.000 2.091 146 R HA -0.180 4.163 4.340 0.005 0.000 0.238 146 R C 2.223 178.495 176.300 -0.047 0.000 1.136 146 R CA 2.040 58.110 56.100 -0.049 0.000 0.959 146 R CB -0.683 29.572 30.300 -0.075 0.000 0.856 146 R HN 0.500 nan 8.270 nan 0.000 0.437 147 K N -0.440 119.902 120.400 -0.096 0.000 2.097 147 K HA -0.165 4.158 4.320 0.005 0.000 0.205 147 K C 2.088 178.604 176.600 -0.141 0.000 1.050 147 K CA 1.452 57.679 56.287 -0.101 0.000 0.938 147 K CB -0.112 32.322 32.500 -0.112 0.000 0.718 147 K HN 0.023 nan 8.250 nan 0.000 0.442 148 R N -0.026 120.351 120.500 -0.204 0.000 2.090 148 R HA -0.037 4.306 4.340 0.005 0.000 0.228 148 R C -0.084 175.819 176.300 -0.662 0.000 1.110 148 R CA 1.312 57.154 56.100 -0.430 0.000 0.973 148 R CB 0.019 30.050 30.300 -0.448 0.000 0.869 148 R HN 0.070 nan 8.270 nan 0.000 0.440 149 F N 0.865 120.787 119.950 -0.045 0.000 2.531 149 F HA 0.401 4.931 4.527 0.005 0.000 0.333 149 F C -1.701 174.123 175.800 0.040 0.000 1.292 149 F CA -2.600 55.381 58.000 -0.031 0.000 1.184 149 F CB 1.936 40.813 39.000 -0.205 0.000 1.426 149 F HN -0.009 nan 8.300 nan 0.000 0.559 150 P HA -0.164 nan 4.420 nan 0.000 0.220 150 P C 0.931 178.299 177.300 0.114 0.000 1.148 150 P CA 1.330 64.487 63.100 0.095 0.000 0.803 150 P CB 0.469 32.197 31.700 0.047 0.000 0.782 151 Q N -2.108 117.790 119.800 0.163 0.000 2.282 151 Q HA 0.100 4.443 4.340 0.005 0.000 0.206 151 Q C -0.004 175.996 176.000 -0.001 0.000 0.878 151 Q CA 0.128 55.976 55.803 0.076 0.000 0.944 151 Q CB -0.509 28.250 28.738 0.034 0.000 1.100 151 Q HN 0.441 nan 8.270 nan 0.000 0.509 152 H N -0.549 118.523 119.070 0.003 0.000 2.582 152 H HA 0.266 4.825 4.556 0.004 0.000 0.345 152 H C -0.190 175.058 175.328 -0.133 0.000 1.104 152 H CA 0.122 56.114 56.048 -0.093 0.000 1.390 152 H CB 0.916 30.607 29.762 -0.117 0.000 1.461 152 H HN -0.133 nan 8.280 nan 0.000 0.551 153 T N 4.401 118.836 114.554 -0.198 0.000 2.814 153 T HA 0.297 4.649 4.350 0.005 0.000 0.297 153 T C 0.546 175.151 174.700 -0.158 0.000 0.956 153 T CA -0.236 61.689 62.100 -0.291 0.000 1.123 153 T CB 0.044 68.504 68.868 -0.680 0.000 0.902 153 T HN 0.353 nan 8.240 nan 0.000 0.528 154 I N 4.216 124.703 120.570 -0.138 0.000 2.355 154 I HA 0.322 4.495 4.170 0.005 0.000 0.288 154 I C 0.062 176.113 176.117 -0.111 0.000 0.999 154 I CA -0.596 60.655 61.300 -0.082 0.000 1.163 154 I CB 1.303 39.264 38.000 -0.065 0.000 1.316 154 I HN 0.436 nan 8.210 nan 0.000 0.454 155 M N 6.057 125.604 119.600 -0.089 0.000 2.188 155 M HA 0.668 5.150 4.480 0.005 0.000 0.357 155 M C -0.192 176.111 176.300 0.005 0.000 1.204 155 M CA -0.184 55.058 55.300 -0.096 0.000 1.095 155 M CB 1.577 34.087 32.600 -0.149 0.000 1.604 155 M HN 0.648 nan 8.290 nan 0.000 0.464 156 A N 2.327 125.172 122.820 0.041 0.000 2.455 156 A HA 0.992 5.315 4.320 0.005 0.000 0.300 156 A C -0.477 177.226 177.584 0.198 0.000 1.040 156 A CA -0.373 51.783 52.037 0.198 0.000 0.697 156 A CB 1.740 20.821 19.000 0.134 0.000 1.265 156 A HN 0.958 nan 8.150 nan 0.000 0.407 157 G N 0.627 109.567 108.800 0.233 0.000 2.488 157 G HA2 0.515 4.477 3.960 0.005 0.000 0.301 157 G HA3 0.515 4.477 3.960 0.005 0.000 0.301 157 G C -2.008 172.790 174.900 -0.170 0.000 1.339 157 G CA -0.746 44.378 45.100 0.041 0.000 0.803 157 G HN 0.695 nan 8.290 nan 0.000 0.482 158 N N -0.655 117.937 118.700 -0.179 0.000 2.361 158 N HA 0.758 5.501 4.740 0.005 0.000 0.302 158 N C -0.035 175.434 175.510 -0.069 0.000 1.074 158 N CA -0.327 52.679 53.050 -0.075 0.000 0.850 158 N CB 2.217 40.683 38.487 -0.034 0.000 1.228 158 N HN 0.928 nan 8.380 nan 0.000 0.491 159 V N -1.404 118.468 119.914 -0.070 0.000 3.158 159 V HA 0.738 4.861 4.120 0.005 0.000 0.311 159 V C 0.270 176.366 176.094 0.003 0.000 1.181 159 V CA -0.757 61.496 62.300 -0.080 0.000 1.054 159 V CB 1.660 33.241 31.823 -0.403 0.000 1.085 159 V HN 0.414 nan 8.190 nan 0.000 0.446 160 V N -2.434 117.515 119.914 0.059 0.000 3.382 160 V HA 0.471 4.594 4.120 0.005 0.000 0.296 160 V C 0.458 176.352 176.094 -0.333 0.000 1.529 160 V CA 0.755 62.967 62.300 -0.147 0.000 1.048 160 V CB -0.437 31.268 31.823 -0.195 0.000 0.878 160 V HN 1.322 nan 8.190 nan 0.000 0.442 161 T N -3.599 110.878 114.554 -0.129 0.000 2.906 161 T HA 0.689 5.041 4.350 0.005 0.000 0.295 161 T C 1.024 175.683 174.700 -0.069 0.000 1.075 161 T CA 0.206 62.221 62.100 -0.141 0.000 1.005 161 T CB 1.573 70.413 68.868 -0.046 0.000 1.136 161 T HN 0.256 nan 8.240 nan 0.000 0.498 162 G N 0.333 109.099 108.800 -0.056 0.000 2.421 162 G HA2 -0.093 3.869 3.960 0.005 0.000 0.217 162 G HA3 -0.093 3.869 3.960 0.005 0.000 0.217 162 G C 1.298 176.180 174.900 -0.030 0.000 1.143 162 G CA 0.773 45.845 45.100 -0.048 0.000 0.784 162 G HN 0.913 nan 8.290 nan 0.000 0.541 163 E N 0.340 120.539 120.200 -0.002 0.000 2.110 163 E HA -0.148 4.205 4.350 0.005 0.000 0.193 163 E C 2.186 178.777 176.600 -0.015 0.000 0.988 163 E CA 1.106 57.512 56.400 0.009 0.000 0.804 163 E CB -0.412 29.314 29.700 0.043 0.000 0.745 163 E HN 0.359 nan 8.360 nan 0.000 0.458 164 M N 0.780 120.351 119.600 -0.048 0.000 2.288 164 M HA 0.009 4.491 4.480 0.005 0.000 0.266 164 M C 2.154 178.370 176.300 -0.140 0.000 1.072 164 M CA 0.562 55.767 55.300 -0.158 0.000 1.132 164 M CB -0.087 32.218 32.600 -0.491 0.000 1.386 164 M HN -0.013 nan 8.290 nan 0.000 0.432 165 V N 0.379 120.225 119.914 -0.113 0.000 2.255 165 V HA -0.333 3.790 4.120 0.005 0.000 0.247 165 V C 2.081 178.142 176.094 -0.055 0.000 1.051 165 V CA 2.291 64.542 62.300 -0.082 0.000 1.018 165 V CB -0.792 30.983 31.823 -0.079 0.000 0.641 165 V HN 0.501 nan 8.190 nan 0.000 0.445 166 E N -0.297 119.877 120.200 -0.044 0.000 2.058 166 E HA -0.297 4.055 4.350 0.005 0.000 0.194 166 E C 2.256 178.840 176.600 -0.027 0.000 0.997 166 E CA 1.534 57.917 56.400 -0.027 0.000 0.801 166 E CB -0.193 29.496 29.700 -0.017 0.000 0.746 166 E HN 0.718 nan 8.360 nan 0.000 0.450 167 E N 0.854 121.034 120.200 -0.033 0.000 2.085 167 E HA -0.205 4.148 4.350 0.005 0.000 0.194 167 E C 2.047 178.621 176.600 -0.042 0.000 0.994 167 E CA 0.883 57.264 56.400 -0.031 0.000 0.801 167 E CB 0.003 29.688 29.700 -0.026 0.000 0.743 167 E HN 0.202 nan 8.360 nan 0.000 0.453 168 L N 0.324 121.517 121.223 -0.051 0.000 2.072 168 L HA -0.123 4.219 4.340 0.005 0.000 0.205 168 L C 2.483 179.320 176.870 -0.055 0.000 1.079 168 L CA 0.726 55.530 54.840 -0.060 0.000 0.752 168 L CB -0.262 41.774 42.059 -0.040 0.000 0.906 168 L HN 0.240 nan 8.230 nan 0.000 0.436 169 I N -0.202 120.349 120.570 -0.033 0.000 2.226 169 I HA -0.317 3.856 4.170 0.005 0.000 0.245 169 I C 2.297 178.405 176.117 -0.015 0.000 1.100 169 I CA 1.432 62.724 61.300 -0.013 0.000 1.374 169 I CB -0.199 37.803 38.000 0.004 0.000 1.057 169 I HN 0.219 nan 8.210 nan 0.000 0.413 170 L N -0.279 120.933 121.223 -0.019 0.000 2.291 170 L HA -0.109 4.234 4.340 0.005 0.000 0.214 170 L C 2.205 179.056 176.870 -0.032 0.000 1.120 170 L CA 0.764 55.593 54.840 -0.018 0.000 0.799 170 L CB -0.357 41.693 42.059 -0.014 0.000 0.925 170 L HN 0.141 nan 8.230 nan 0.000 0.446 171 S N -0.789 114.881 115.700 -0.051 0.000 2.558 171 S HA 0.202 4.674 4.470 0.005 0.000 0.217 171 S C 1.420 175.966 174.600 -0.089 0.000 0.975 171 S CA 0.746 58.901 58.200 -0.075 0.000 0.912 171 S CB 0.663 63.804 63.200 -0.099 0.000 0.776 171 S HN 0.648 nan 8.310 nan 0.000 0.526 172 G N 0.643 109.402 108.800 -0.069 0.000 2.738 172 G HA2 0.011 3.974 3.960 0.005 0.000 0.195 172 G HA3 0.011 3.974 3.960 0.005 0.000 0.195 172 G C 0.140 175.006 174.900 -0.057 0.000 1.001 172 G CA -0.295 44.766 45.100 -0.064 0.000 0.759 172 G HN 0.666 nan 8.290 nan 0.000 0.494 173 A N 0.633 123.412 122.820 -0.068 0.000 2.425 173 A HA 0.574 4.897 4.320 0.005 0.000 0.249 173 A C 0.969 178.543 177.584 -0.018 0.000 1.084 173 A CA 0.823 52.824 52.037 -0.059 0.000 0.781 173 A CB 0.360 19.322 19.000 -0.063 0.000 1.019 173 A HN 0.167 nan 8.150 nan 0.000 0.490 174 D N 0.685 121.066 120.400 -0.032 0.000 2.259 174 D HA 0.143 4.785 4.640 0.005 0.000 0.216 174 D C 0.068 176.402 176.300 0.057 0.000 0.961 174 D CA 1.324 55.336 54.000 0.020 0.000 0.878 174 D CB 0.251 40.992 40.800 -0.099 0.000 1.009 174 D HN 0.548 nan 8.370 nan 0.000 0.490 175 I N 2.045 122.587 120.570 -0.046 0.000 2.499 175 I HA 0.200 4.373 4.170 0.005 0.000 0.288 175 I C -0.793 175.301 176.117 -0.039 0.000 1.048 175 I CA -0.710 60.569 61.300 -0.034 0.000 1.062 175 I CB 2.691 40.556 38.000 -0.224 0.000 1.238 175 I HN -0.271 nan 8.210 nan 0.000 0.426 176 I N 5.608 126.176 120.570 -0.002 0.000 2.359 176 I HA 0.336 4.509 4.170 0.005 0.000 0.294 176 I C 0.233 176.341 176.117 -0.016 0.000 0.987 176 I CA -0.824 60.469 61.300 -0.011 0.000 1.225 176 I CB 1.326 39.315 38.000 -0.019 0.000 1.366 176 I HN 0.467 nan 8.210 nan 0.000 0.466 177 K N 5.051 125.443 120.400 -0.014 0.000 2.276 177 K HA 0.472 4.794 4.320 0.005 0.000 0.285 177 K C -0.818 175.773 176.600 -0.014 0.000 1.062 177 K CA -0.469 55.808 56.287 -0.016 0.000 0.918 177 K CB 1.702 34.194 32.500 -0.012 0.000 1.055 177 K HN 0.290 nan 8.250 nan 0.000 0.477 178 V N 1.721 121.631 119.914 -0.006 0.000 2.384 178 V HA 0.661 4.784 4.120 0.005 0.000 0.287 178 V C 0.186 176.284 176.094 0.007 0.000 1.020 178 V CA -0.611 61.682 62.300 -0.011 0.000 0.850 178 V CB 1.352 33.164 31.823 -0.017 0.000 0.987 178 V HN 1.005 nan 8.190 nan 0.000 0.436 179 G N 5.101 113.906 108.800 0.008 0.000 2.196 179 G HA2 0.221 4.184 3.960 0.005 0.000 0.215 179 G HA3 0.221 4.184 3.960 0.005 0.000 0.215 179 G C -1.446 173.473 174.900 0.033 0.000 1.640 179 G CA -0.854 44.260 45.100 0.024 0.000 0.946 179 G HN 0.574 nan 8.290 nan 0.000 0.710 180 I N 2.402 123.001 120.570 0.048 0.000 2.448 180 I HA 0.526 4.698 4.170 0.005 0.000 0.281 180 I C 1.176 177.316 176.117 0.039 0.000 1.027 180 I CA 0.291 61.620 61.300 0.048 0.000 1.111 180 I CB 1.589 39.630 38.000 0.068 0.000 1.236 180 I HN 1.635 nan 8.210 nan 0.000 0.452 181 G N 6.781 115.596 108.800 0.025 0.000 2.159 181 G HA2 -0.177 3.786 3.960 0.005 0.000 0.256 181 G HA3 -0.177 3.786 3.960 0.005 0.000 0.256 181 G C -1.284 173.627 174.900 0.019 0.000 0.977 181 G CA 0.093 45.203 45.100 0.017 0.000 0.652 181 G HN 0.538 nan 8.290 nan 0.000 0.531 182 P HA 0.195 nan 4.420 nan 0.000 0.240 182 P C 1.316 178.649 177.300 0.054 0.000 1.190 182 P CA 1.102 64.220 63.100 0.029 0.000 0.781 182 P CB 0.000 31.715 31.700 0.025 0.000 0.931 183 G N 1.093 109.925 108.800 0.054 0.000 2.441 183 G HA2 0.166 4.129 3.960 0.005 0.000 0.243 183 G HA3 0.166 4.129 3.960 0.005 0.000 0.243 183 G C 1.278 176.226 174.900 0.079 0.000 1.281 183 G CA 0.320 45.465 45.100 0.075 0.000 0.854 183 G HN 0.179 nan 8.290 nan 0.000 0.560 184 S N 0.392 116.166 115.700 0.125 0.000 2.400 184 S HA -0.248 4.225 4.470 0.005 0.000 0.234 184 S C 1.695 176.356 174.600 0.102 0.000 1.049 184 S CA 1.984 60.272 58.200 0.145 0.000 1.039 184 S CB -0.480 62.862 63.200 0.237 0.000 0.856 184 S HN 1.392 nan 8.310 nan 0.000 0.465 185 V N -2.125 117.808 119.914 0.033 0.000 3.085 185 V HA 0.489 4.612 4.120 0.005 0.000 0.345 185 V C 0.482 176.538 176.094 -0.064 0.000 1.397 185 V CA -0.914 61.344 62.300 -0.070 0.000 1.165 185 V CB -1.073 30.580 31.823 -0.284 0.000 1.153 185 V HN 0.589 nan 8.190 nan 0.000 0.495 186 C N 2.321 121.609 119.300 -0.020 0.000 2.463 186 C HA 0.677 5.140 4.460 0.005 0.000 0.380 186 C C 1.784 176.768 174.990 -0.010 0.000 1.264 186 C CA 0.919 59.928 59.018 -0.015 0.000 2.161 186 C CB 1.141 28.882 27.740 0.003 0.000 2.515 186 C HN 0.805 nan 8.230 nan 0.000 0.565 187 T N 0.225 114.771 114.554 -0.013 0.000 3.145 187 T HA 0.076 4.429 4.350 0.005 0.000 0.281 187 T C 1.158 175.851 174.700 -0.012 0.000 1.003 187 T CA 0.397 62.489 62.100 -0.012 0.000 0.901 187 T CB -0.213 68.645 68.868 -0.016 0.000 1.112 187 T HN 0.676 nan 8.240 nan 0.000 0.535 188 T N 2.720 117.268 114.554 -0.010 0.000 2.653 188 T HA -0.168 4.184 4.350 0.005 0.000 0.268 188 T C 2.040 176.733 174.700 -0.012 0.000 1.035 188 T CA 1.716 63.810 62.100 -0.011 0.000 1.154 188 T CB -0.210 68.654 68.868 -0.006 0.000 0.862 188 T HN 0.482 nan 8.240 nan 0.000 0.441 189 R N 0.595 121.088 120.500 -0.011 0.000 2.075 189 R HA -0.003 4.340 4.340 0.005 0.000 0.232 189 R C 2.594 178.884 176.300 -0.017 0.000 1.126 189 R CA 1.268 57.359 56.100 -0.015 0.000 0.963 189 R CB -0.184 30.108 30.300 -0.015 0.000 0.858 189 R HN 0.344 nan 8.270 nan 0.000 0.435 190 K N 0.824 121.214 120.400 -0.015 0.000 2.103 190 K HA -0.094 4.229 4.320 0.005 0.000 0.204 190 K C 1.607 178.197 176.600 -0.017 0.000 1.052 190 K CA 1.109 57.387 56.287 -0.016 0.000 0.945 190 K CB 0.271 32.763 32.500 -0.014 0.000 0.722 190 K HN -0.097 nan 8.250 nan 0.000 0.443 191 K N -0.257 120.133 120.400 -0.017 0.000 2.243 191 K HA -0.018 4.305 4.320 0.005 0.000 0.201 191 K C 1.779 178.368 176.600 -0.019 0.000 1.051 191 K CA 1.582 57.858 56.287 -0.018 0.000 0.970 191 K CB 0.545 33.034 32.500 -0.018 0.000 0.755 191 K HN 0.472 nan 8.250 nan 0.000 0.465 192 T N -5.603 108.939 114.554 -0.020 0.000 3.028 192 T HA 0.232 4.585 4.350 0.005 0.000 0.262 192 T C 1.313 175.998 174.700 -0.025 0.000 0.916 192 T CA 0.740 62.826 62.100 -0.022 0.000 0.873 192 T CB 0.714 69.568 68.868 -0.023 0.000 1.232 192 T HN 0.192 nan 8.240 nan 0.000 0.529 193 G N 1.191 109.976 108.800 -0.024 0.000 2.179 193 G HA2 -0.217 3.745 3.960 0.005 0.000 0.260 193 G HA3 -0.217 3.745 3.960 0.005 0.000 0.260 193 G C 0.029 174.911 174.900 -0.030 0.000 0.977 193 G CA 0.071 45.155 45.100 -0.028 0.000 0.641 193 G HN 0.832 nan 8.290 nan 0.000 0.533 194 V N 0.532 120.430 119.914 -0.026 0.000 2.509 194 V HA 0.849 4.972 4.120 0.005 0.000 0.284 194 V C 0.911 177.000 176.094 -0.009 0.000 1.047 194 V CA 0.811 63.095 62.300 -0.025 0.000 0.952 194 V CB 1.184 32.986 31.823 -0.035 0.000 0.988 194 V HN 1.536 nan 8.190 nan 0.000 0.469 195 G N 3.061 111.868 108.800 0.011 0.000 2.317 195 G HA2 0.431 4.394 3.960 0.005 0.000 0.293 195 G HA3 0.431 4.394 3.960 0.005 0.000 0.293 195 G C -2.250 172.726 174.900 0.127 0.000 1.287 195 G CA -0.482 44.648 45.100 0.050 0.000 0.850 195 G HN 0.565 nan 8.290 nan 0.000 0.515 196 Y N 0.084 120.356 120.300 -0.048 0.000 2.436 196 Y HA 0.526 5.079 4.550 0.004 0.000 0.327 196 Y C -2.454 173.398 175.900 -0.079 0.000 1.138 196 Y CA -1.253 56.815 58.100 -0.054 0.000 1.042 196 Y CB 2.753 41.192 38.460 -0.035 0.000 1.302 196 Y HN 0.505 nan 8.280 nan 0.000 0.439 197 P HA 0.026 nan 4.420 nan 0.000 0.264 197 P C -0.057 177.219 177.300 -0.040 0.000 1.193 197 P CA 0.293 63.331 63.100 -0.103 0.000 0.763 197 P CB 1.092 32.682 31.700 -0.183 0.000 0.810 198 Q N 3.423 123.104 119.800 -0.198 0.000 2.119 198 Q HA -0.129 4.214 4.340 0.005 0.000 0.201 198 Q C 1.503 177.307 176.000 -0.326 0.000 0.972 198 Q CA 1.494 57.142 55.803 -0.258 0.000 0.847 198 Q CB -0.863 27.624 28.738 -0.419 0.000 0.903 198 Q HN 0.404 nan 8.270 nan 0.000 0.433 199 L N -0.412 120.517 121.223 -0.490 0.000 2.056 199 L HA -0.062 4.281 4.340 0.005 0.000 0.207 199 L C 2.065 178.874 176.870 -0.102 0.000 1.078 199 L CA 1.907 56.556 54.840 -0.318 0.000 0.749 199 L CB -0.709 41.129 42.059 -0.368 0.000 0.901 199 L HN 0.116 nan 8.230 nan 0.000 0.433 200 S N -0.075 115.590 115.700 -0.059 0.000 2.368 200 S HA -0.157 4.316 4.470 0.005 0.000 0.225 200 S C 2.111 176.790 174.600 0.131 0.000 1.030 200 S CA 1.080 59.320 58.200 0.066 0.000 0.999 200 S CB -0.651 62.608 63.200 0.099 0.000 0.844 200 S HN 0.669 nan 8.310 nan 0.000 0.459 201 A N 1.359 124.266 122.820 0.145 0.000 1.865 201 A HA -0.099 4.224 4.320 0.005 0.000 0.217 201 A C 2.363 179.926 177.584 -0.035 0.000 1.191 201 A CA 1.835 53.858 52.037 -0.024 0.000 0.623 201 A CB -1.104 17.878 19.000 -0.029 0.000 0.826 201 A HN 0.340 nan 8.150 nan 0.000 0.444 202 V N -0.008 119.906 119.914 -0.000 0.000 2.287 202 V HA -0.371 3.752 4.120 0.005 0.000 0.248 202 V C 2.676 178.792 176.094 0.036 0.000 1.053 202 V CA 2.430 64.747 62.300 0.028 0.000 1.027 202 V CB -0.817 31.059 31.823 0.089 0.000 0.646 202 V HN 0.589 nan 8.190 nan 0.000 0.447 203 M N -0.464 119.174 119.600 0.064 0.000 2.065 203 M HA -0.262 4.221 4.480 0.005 0.000 0.259 203 M C 2.313 178.630 176.300 0.029 0.000 1.069 203 M CA 2.373 57.721 55.300 0.079 0.000 1.110 203 M CB -0.600 32.064 32.600 0.108 0.000 1.328 203 M HN 0.415 nan 8.290 nan 0.000 0.405 204 E N -0.105 120.103 120.200 0.014 0.000 2.031 204 E HA -0.209 4.144 4.350 0.005 0.000 0.193 204 E C 1.993 178.560 176.600 -0.056 0.000 0.994 204 E CA 1.777 58.169 56.400 -0.013 0.000 0.800 204 E CB 0.050 29.735 29.700 -0.026 0.000 0.752 204 E HN 0.563 nan 8.360 nan 0.000 0.447 205 C N 0.325 119.578 119.300 -0.079 0.000 2.457 205 C HA 0.074 4.537 4.460 0.005 0.000 0.278 205 C C 2.822 177.714 174.990 -0.163 0.000 1.309 205 C CA 0.602 59.557 59.018 -0.106 0.000 1.735 205 C CB -0.927 26.754 27.740 -0.098 0.000 1.992 205 C HN 0.611 nan 8.230 nan 0.000 0.493 206 A N 1.251 123.958 122.820 -0.188 0.000 1.883 206 A HA -0.235 4.088 4.320 0.005 0.000 0.217 206 A C 1.737 179.023 177.584 -0.497 0.000 1.186 206 A CA 2.370 54.148 52.037 -0.430 0.000 0.624 206 A CB -0.692 18.184 19.000 -0.207 0.000 0.822 206 A HN 0.523 nan 8.150 nan 0.000 0.444 207 D N 0.008 120.304 120.400 -0.173 0.000 2.123 207 D HA -0.067 4.575 4.640 0.005 0.000 0.196 207 D C 2.230 178.487 176.300 -0.072 0.000 0.992 207 D CA 1.608 55.568 54.000 -0.066 0.000 0.833 207 D CB -0.500 40.299 40.800 -0.001 0.000 0.954 207 D HN 0.440 nan 8.370 nan 0.000 0.455 208 A N 0.958 123.724 122.820 -0.090 0.000 1.877 208 A HA -0.054 4.269 4.320 0.005 0.000 0.216 208 A C 2.315 179.857 177.584 -0.070 0.000 1.186 208 A CA 2.432 54.431 52.037 -0.063 0.000 0.620 208 A CB -0.863 18.099 19.000 -0.063 0.000 0.822 208 A HN 0.243 nan 8.150 nan 0.000 0.443 209 A N -0.721 122.017 122.820 -0.137 0.000 1.873 209 A HA -0.173 4.150 4.320 0.005 0.000 0.215 209 A C 1.912 179.479 177.584 -0.028 0.000 1.186 209 A CA 1.641 53.614 52.037 -0.108 0.000 0.616 209 A CB -1.069 17.828 19.000 -0.171 0.000 0.823 209 A HN 0.766 nan 8.150 nan 0.000 0.442 210 H N -1.095 117.934 119.070 -0.067 0.000 2.421 210 H HA -0.046 4.513 4.556 0.004 0.000 0.298 210 H C 2.325 177.623 175.328 -0.049 0.000 1.087 210 H CA 0.228 56.226 56.048 -0.084 0.000 1.330 210 H CB -0.043 29.682 29.762 -0.062 0.000 1.388 210 H HN 0.550 nan 8.280 nan 0.000 0.526 211 G N 0.748 109.594 108.800 0.076 0.000 2.450 211 G HA2 -0.198 3.765 3.960 0.005 0.000 0.220 211 G HA3 -0.198 3.765 3.960 0.005 0.000 0.220 211 G C 1.332 176.251 174.900 0.031 0.000 1.130 211 G CA 0.577 45.703 45.100 0.043 0.000 0.760 211 G HN 0.290 nan 8.290 nan 0.000 0.557 212 L N -0.755 120.484 121.223 0.027 0.000 2.628 212 L HA 0.253 4.596 4.340 0.005 0.000 0.229 212 L C 0.813 177.704 176.870 0.034 0.000 1.137 212 L CA -0.104 54.752 54.840 0.026 0.000 0.909 212 L CB 0.142 42.214 42.059 0.021 0.000 1.137 212 L HN 0.137 nan 8.230 nan 0.000 0.470 213 K N 0.045 120.461 120.400 0.026 0.000 3.160 213 K HA -0.171 4.152 4.320 0.005 0.000 0.280 213 K C 0.650 177.254 176.600 0.007 0.000 1.154 213 K CA 0.437 56.727 56.287 0.005 0.000 0.822 213 K CB -1.896 30.625 32.500 0.036 0.000 1.239 213 K HN 0.534 nan 8.250 nan 0.000 0.489 214 G N -0.511 108.292 108.800 0.006 0.000 2.583 214 G HA2 0.589 4.551 3.960 0.005 0.000 0.280 214 G HA3 0.589 4.551 3.960 0.005 0.000 0.280 214 G C -0.748 174.064 174.900 -0.146 0.000 1.376 214 G CA -0.454 44.688 45.100 0.071 0.000 1.043 214 G HN 0.281 nan 8.290 nan 0.000 0.538 215 H N -1.977 117.171 119.070 0.131 0.000 2.980 215 H HA 0.576 5.135 4.556 0.004 0.000 0.367 215 H C -0.225 175.146 175.328 0.071 0.000 1.206 215 H CA -0.514 55.605 56.048 0.119 0.000 1.126 215 H CB 2.160 31.982 29.762 0.101 0.000 1.838 215 H HN 0.657 nan 8.280 nan 0.000 0.552 216 I N -0.888 119.803 120.570 0.202 0.000 2.934 216 I HA 0.643 4.816 4.170 0.005 0.000 0.306 216 I C -1.214 175.022 176.117 0.199 0.000 1.110 216 I CA -1.066 60.305 61.300 0.118 0.000 1.019 216 I CB 2.282 40.294 38.000 0.021 0.000 1.227 216 I HN 0.387 nan 8.210 nan 0.000 0.434 217 I N 2.549 123.179 120.570 0.101 0.000 2.378 217 I HA 0.276 4.449 4.170 0.005 0.000 0.291 217 I C 0.104 176.258 176.117 0.062 0.000 0.992 217 I CA -0.492 60.867 61.300 0.098 0.000 1.154 217 I CB 1.976 39.962 38.000 -0.023 0.000 1.315 217 I HN 0.648 nan 8.210 nan 0.000 0.448 218 S N 4.337 120.076 115.700 0.065 0.000 2.400 218 S HA 0.133 4.606 4.470 0.005 0.000 0.295 218 S C -0.531 174.102 174.600 0.054 0.000 1.113 218 S CA -0.414 57.823 58.200 0.062 0.000 1.064 218 S CB -0.058 63.189 63.200 0.078 0.000 0.990 218 S HN 0.532 nan 8.310 nan 0.000 0.502 219 D N 3.895 124.327 120.400 0.054 0.000 2.460 219 D HA 0.607 5.250 4.640 0.005 0.000 0.232 219 D C 0.210 176.552 176.300 0.070 0.000 1.079 219 D CA 0.700 54.729 54.000 0.049 0.000 0.864 219 D CB 0.419 41.236 40.800 0.028 0.000 1.048 219 D HN 0.908 nan 8.370 nan 0.000 0.523 220 G N 1.531 110.386 108.800 0.092 0.000 2.587 220 G HA2 0.431 4.393 3.960 0.005 0.000 0.686 220 G HA3 0.431 4.393 3.960 0.005 0.000 0.686 220 G C 0.666 175.667 174.900 0.168 0.000 1.236 220 G CA -0.005 45.161 45.100 0.109 0.000 0.820 220 G HN 1.319 nan 8.290 nan 0.000 0.645 221 G N -1.918 106.980 108.800 0.164 0.000 2.199 221 G HA2 -0.080 3.883 3.960 0.005 0.000 0.254 221 G HA3 -0.080 3.883 3.960 0.005 0.000 0.254 221 G C 0.930 176.001 174.900 0.286 0.000 0.982 221 G CA 0.934 46.167 45.100 0.222 0.000 0.632 221 G HN 1.963 nan 8.290 nan 0.000 0.529 222 C N 2.303 121.701 119.300 0.162 0.000 2.482 222 C HA 0.605 5.068 4.460 0.005 0.000 0.378 222 C C 1.738 176.728 174.990 0.001 0.000 1.284 222 C CA 0.521 59.525 59.018 -0.024 0.000 1.826 222 C CB 0.617 28.270 27.740 -0.144 0.000 2.473 222 C HN 0.844 nan 8.230 nan 0.000 0.562 223 S N 0.211 115.908 115.700 -0.004 0.000 2.666 223 S HA 0.264 4.737 4.470 0.005 0.000 0.239 223 S C 0.128 174.718 174.600 -0.016 0.000 1.031 223 S CA -0.227 57.977 58.200 0.005 0.000 1.015 223 S CB -0.391 62.830 63.200 0.034 0.000 0.981 223 S HN 0.946 nan 8.310 nan 0.000 0.547 224 C N -1.804 117.470 119.300 -0.044 0.000 3.318 224 C HA 0.696 5.159 4.460 0.005 0.000 0.322 224 C C -2.482 172.471 174.990 -0.060 0.000 1.398 224 C CA -1.579 57.416 59.018 -0.038 0.000 1.339 224 C CB 0.820 28.547 27.740 -0.023 0.000 1.668 224 C HN 0.032 nan 8.230 nan 0.000 0.462 225 P HA 0.038 nan 4.420 nan 0.000 0.218 225 P C 1.698 178.978 177.300 -0.034 0.000 1.148 225 P CA 2.603 65.688 63.100 -0.025 0.000 0.822 225 P CB -0.062 31.640 31.700 0.004 0.000 0.784 226 G N -0.070 108.710 108.800 -0.033 0.000 2.440 226 G HA2 -0.262 3.700 3.960 0.005 0.000 0.218 226 G HA3 -0.262 3.700 3.960 0.005 0.000 0.218 226 G C 1.247 176.082 174.900 -0.109 0.000 1.154 226 G CA 0.959 46.041 45.100 -0.030 0.000 0.767 226 G HN 0.178 nan 8.290 nan 0.000 0.552 227 D N 0.232 120.500 120.400 -0.221 0.000 2.117 227 D HA -0.098 4.545 4.640 0.005 0.000 0.197 227 D C 2.789 178.698 176.300 -0.652 0.000 0.987 227 D CA 0.844 54.501 54.000 -0.573 0.000 0.829 227 D CB -0.479 39.973 40.800 -0.580 0.000 0.961 227 D HN 0.216 nan 8.370 nan 0.000 0.460 228 V N 1.391 121.087 119.914 -0.364 0.000 2.343 228 V HA -0.233 3.890 4.120 0.005 0.000 0.247 228 V C 2.530 178.523 176.094 -0.168 0.000 1.051 228 V CA 1.791 63.908 62.300 -0.306 0.000 1.036 228 V CB -0.844 30.895 31.823 -0.140 0.000 0.654 228 V HN 0.186 nan 8.190 nan 0.000 0.451 229 A N -0.231 122.596 122.820 0.012 0.000 1.933 229 A HA -0.226 4.097 4.320 0.005 0.000 0.218 229 A C 2.298 179.986 177.584 0.173 0.000 1.175 229 A CA 1.932 54.075 52.037 0.176 0.000 0.628 229 A CB -0.402 18.680 19.000 0.136 0.000 0.814 229 A HN 0.554 nan 8.150 nan 0.000 0.444 230 K N -0.265 120.182 120.400 0.079 0.000 2.057 230 K HA 0.006 4.329 4.320 0.005 0.000 0.206 230 K C 2.293 179.070 176.600 0.295 0.000 1.050 230 K CA 1.037 57.474 56.287 0.249 0.000 0.935 230 K CB -0.310 32.304 32.500 0.190 0.000 0.715 230 K HN 0.425 nan 8.250 nan 0.000 0.439 231 A N 0.862 123.713 122.820 0.051 0.000 1.902 231 A HA -0.159 4.164 4.320 0.005 0.000 0.217 231 A C 1.886 179.541 177.584 0.118 0.000 1.181 231 A CA 1.357 53.460 52.037 0.110 0.000 0.623 231 A CB -0.660 18.266 19.000 -0.123 0.000 0.818 231 A HN 0.164 nan 8.150 nan 0.000 0.443 232 F N 0.295 120.330 119.950 0.142 0.000 2.113 232 F HA 0.003 4.533 4.527 0.005 0.000 0.297 232 F C 2.684 178.568 175.800 0.140 0.000 1.103 232 F CA 0.839 58.915 58.000 0.127 0.000 1.248 232 F CB -1.188 37.861 39.000 0.082 0.000 0.999 232 F HN 0.262 nan 8.300 nan 0.000 0.475 233 G N -0.690 108.316 108.800 0.343 0.000 2.432 233 G HA2 -0.150 3.813 3.960 0.005 0.000 0.219 233 G HA3 -0.150 3.813 3.960 0.005 0.000 0.219 233 G C 1.778 176.802 174.900 0.206 0.000 1.135 233 G CA 0.754 45.968 45.100 0.190 0.000 0.767 233 G HN 0.456 nan 8.290 nan 0.000 0.550 234 A N -0.573 122.486 122.820 0.399 0.000 2.206 234 A HA 0.457 4.779 4.320 0.005 0.000 0.211 234 A C 1.962 179.707 177.584 0.269 0.000 1.158 234 A CA 1.467 53.753 52.037 0.415 0.000 0.761 234 A CB -0.293 18.953 19.000 0.410 0.000 0.801 234 A HN 1.574 nan 8.150 nan 0.000 0.473 235 G N -2.479 106.481 108.800 0.266 0.000 2.175 235 G HA2 0.192 4.154 3.960 0.005 0.000 0.182 235 G HA3 0.192 4.154 3.960 0.005 0.000 0.182 235 G C 0.347 175.433 174.900 0.311 0.000 1.003 235 G CA 0.023 45.293 45.100 0.283 0.000 0.666 235 G HN 1.469 nan 8.290 nan 0.000 0.506 236 A N 0.460 123.442 122.820 0.269 0.000 2.511 236 A HA 0.501 4.824 4.320 0.005 0.000 0.242 236 A C 1.241 179.054 177.584 0.382 0.000 1.069 236 A CA 0.961 53.148 52.037 0.251 0.000 0.763 236 A CB 0.271 19.351 19.000 0.134 0.000 1.001 236 A HN 0.261 nan 8.150 nan 0.000 0.498 237 D N 1.061 121.652 120.400 0.317 0.000 2.137 237 D HA 0.053 4.696 4.640 0.005 0.000 0.202 237 D C -0.211 176.155 176.300 0.109 0.000 0.970 237 D CA 1.494 55.611 54.000 0.195 0.000 0.837 237 D CB 0.075 40.837 40.800 -0.064 0.000 0.981 237 D HN 0.566 nan 8.370 nan 0.000 0.475 238 F N -0.074 120.041 119.950 0.275 0.000 2.577 238 F HA 0.414 4.943 4.527 0.004 0.000 0.318 238 F C -0.100 175.710 175.800 0.018 0.000 1.065 238 F CA -1.115 57.014 58.000 0.215 0.000 0.929 238 F CB 2.137 41.133 39.000 -0.006 0.000 1.237 238 F HN -0.425 nan 8.300 nan 0.000 0.468 239 V N 3.070 123.057 119.914 0.121 0.000 2.540 239 V HA 0.451 4.574 4.120 0.005 0.000 0.302 239 V C -0.523 175.588 176.094 0.028 0.000 1.035 239 V CA -0.765 61.483 62.300 -0.087 0.000 0.873 239 V CB 1.905 33.469 31.823 -0.431 0.000 0.992 239 V HN 0.801 nan 8.190 nan 0.000 0.428 240 M N 5.880 125.491 119.600 0.018 0.000 2.364 240 M HA 0.683 5.166 4.480 0.005 0.000 0.334 240 M C -1.948 174.373 176.300 0.034 0.000 1.107 240 M CA -0.470 54.852 55.300 0.035 0.000 0.988 240 M CB 1.386 34.000 32.600 0.024 0.000 1.673 240 M HN 0.548 nan 8.290 nan 0.000 0.441 241 L N 4.399 125.647 121.223 0.043 0.000 2.385 241 L HA 0.601 4.944 4.340 0.005 0.000 0.273 241 L C 0.410 177.310 176.870 0.051 0.000 0.990 241 L CA -0.557 54.304 54.840 0.035 0.000 0.821 241 L CB 1.895 43.962 42.059 0.013 0.000 1.279 241 L HN 0.999 nan 8.230 nan 0.000 0.412 242 G N 1.237 110.081 108.800 0.073 0.000 2.687 242 G HA2 0.109 4.071 3.960 0.005 0.000 0.222 242 G HA3 0.109 4.071 3.960 0.005 0.000 0.222 242 G C 1.203 176.048 174.900 -0.093 0.000 1.445 242 G CA 0.734 45.901 45.100 0.112 0.000 0.836 242 G HN 0.734 nan 8.290 nan 0.000 0.598 243 G N 0.957 109.724 108.800 -0.056 0.000 2.442 243 G HA2 -0.215 3.748 3.960 0.005 0.000 0.219 243 G HA3 -0.215 3.748 3.960 0.005 0.000 0.219 243 G C 1.881 176.621 174.900 -0.265 0.000 1.141 243 G CA 1.114 46.007 45.100 -0.345 0.000 0.763 243 G HN 0.367 nan 8.290 nan 0.000 0.554 244 M N -0.257 119.281 119.600 -0.103 0.000 2.279 244 M HA 0.108 4.591 4.480 0.005 0.000 0.264 244 M C 2.092 178.398 176.300 0.009 0.000 1.062 244 M CA 0.995 56.265 55.300 -0.050 0.000 1.099 244 M CB -0.124 32.462 32.600 -0.023 0.000 1.394 244 M HN 0.156 nan 8.290 nan 0.000 0.426 245 L N -0.926 120.276 121.223 -0.035 0.000 2.554 245 L HA 0.272 4.615 4.340 0.005 0.000 0.225 245 L C 1.168 178.077 176.870 0.066 0.000 1.104 245 L CA -0.721 54.150 54.840 0.051 0.000 0.866 245 L CB -0.351 41.698 42.059 -0.017 0.000 1.047 245 L HN 0.085 nan 8.230 nan 0.000 0.468 246 A N 0.086 122.742 122.820 -0.273 0.000 2.406 246 A HA 0.432 4.755 4.320 0.005 0.000 0.243 246 A C 1.393 178.799 177.584 -0.297 0.000 1.082 246 A CA 0.685 52.461 52.037 -0.435 0.000 0.786 246 A CB -0.079 18.137 19.000 -1.306 0.000 1.029 246 A HN 0.508 nan 8.150 nan 0.000 0.495 247 G N 0.096 108.794 108.800 -0.169 0.000 2.141 247 G HA2 -0.189 3.774 3.960 0.005 0.000 0.242 247 G HA3 -0.189 3.774 3.960 0.005 0.000 0.242 247 G C 0.021 174.755 174.900 -0.276 0.000 0.982 247 G CA 0.798 45.798 45.100 -0.167 0.000 0.662 247 G HN 1.179 nan 8.290 nan 0.000 0.527 248 H N -0.557 118.479 119.070 -0.057 0.000 2.615 248 H HA 0.651 5.210 4.556 0.006 0.000 0.346 248 H C 1.679 177.076 175.328 0.116 0.000 1.200 248 H CA 0.074 56.046 56.048 -0.126 0.000 1.264 248 H CB 1.376 31.081 29.762 -0.095 0.000 1.699 248 H HN 0.043 nan 8.280 nan 0.000 0.567 249 S N 0.504 116.381 115.700 0.295 0.000 2.380 249 S HA -0.223 4.250 4.470 0.005 0.000 0.229 249 S C 1.374 176.117 174.600 0.238 0.000 1.043 249 S CA 1.957 60.374 58.200 0.361 0.000 1.038 249 S CB -0.191 63.178 63.200 0.282 0.000 0.872 249 S HN 0.621 nan 8.310 nan 0.000 0.456 250 E N 1.210 121.518 120.200 0.180 0.000 2.435 250 E HA 0.157 4.510 4.350 0.005 0.000 0.195 250 E C 0.549 177.228 176.600 0.133 0.000 1.029 250 E CA -0.014 56.465 56.400 0.132 0.000 0.865 250 E CB 0.053 29.800 29.700 0.079 0.000 0.833 250 E HN 0.270 nan 8.360 nan 0.000 0.510 251 S N 0.338 116.132 115.700 0.157 0.000 2.593 251 S HA 0.425 4.897 4.470 0.005 0.000 0.269 251 S C 0.745 175.426 174.600 0.135 0.000 1.334 251 S CA -0.293 57.986 58.200 0.133 0.000 1.015 251 S CB 1.100 64.375 63.200 0.125 0.000 0.912 251 S HN 0.319 nan 8.310 nan 0.000 0.541 252 G N -0.292 108.575 108.800 0.111 0.000 2.508 252 G HA2 0.577 4.540 3.960 0.005 0.000 0.278 252 G HA3 0.577 4.540 3.960 0.005 0.000 0.278 252 G C 0.285 175.254 174.900 0.115 0.000 1.389 252 G CA -0.213 44.950 45.100 0.104 0.000 1.050 252 G HN 1.424 nan 8.290 nan 0.000 0.522 253 G N -1.458 107.417 108.800 0.126 0.000 3.039 253 G HA2 0.062 4.024 3.960 0.005 0.000 0.686 253 G HA3 0.062 4.024 3.960 0.005 0.000 0.686 253 G C -0.299 174.689 174.900 0.147 0.000 1.066 253 G CA 0.146 45.352 45.100 0.177 0.000 0.774 253 G HN 0.806 nan 8.290 nan 0.000 0.591 254 E N 0.163 120.444 120.200 0.135 0.000 2.414 254 E HA 0.302 4.655 4.350 0.005 0.000 0.263 254 E C 0.721 177.374 176.600 0.088 0.000 1.000 254 E CA -0.564 55.888 56.400 0.087 0.000 0.914 254 E CB 0.508 30.244 29.700 0.059 0.000 0.948 254 E HN 0.773 nan 8.360 nan 0.000 0.444 255 L N 6.330 127.581 121.223 0.048 0.000 2.361 255 L HA 0.316 4.659 4.340 0.005 0.000 0.278 255 L C -0.961 175.917 176.870 0.014 0.000 1.113 255 L CA 0.454 55.296 54.840 0.003 0.000 0.849 255 L CB 0.378 42.379 42.059 -0.097 0.000 1.155 255 L HN 0.507 nan 8.230 nan 0.000 0.452 256 I N 5.024 125.630 120.570 0.060 0.000 2.410 256 I HA 0.305 4.477 4.170 0.005 0.000 0.286 256 I C -0.469 175.722 176.117 0.122 0.000 1.009 256 I CA -0.509 60.843 61.300 0.086 0.000 1.111 256 I CB 1.732 39.799 38.000 0.112 0.000 1.262 256 I HN 0.591 nan 8.210 nan 0.000 0.443 257 E N 8.214 128.452 120.200 0.063 0.000 2.081 257 E HA 0.471 4.824 4.350 0.005 0.000 0.276 257 E C -0.797 175.857 176.600 0.090 0.000 0.950 257 E CA -0.680 55.756 56.400 0.061 0.000 0.776 257 E CB 0.802 30.499 29.700 -0.004 0.000 1.094 257 E HN 0.603 nan 8.360 nan 0.000 0.402 258 R N 3.247 123.844 120.500 0.160 0.000 2.651 258 R HA 0.362 4.704 4.340 0.005 0.000 0.278 258 R C -0.972 175.416 176.300 0.146 0.000 1.010 258 R CA -0.750 55.425 56.100 0.125 0.000 0.896 258 R CB 0.962 31.319 30.300 0.094 0.000 1.211 258 R HN 0.311 nan 8.270 nan 0.000 0.456 259 D N 1.565 122.016 120.400 0.085 0.000 2.751 259 D HA -0.190 4.453 4.640 0.005 0.000 0.233 259 D C 0.925 177.268 176.300 0.071 0.000 1.149 259 D CA 2.259 56.303 54.000 0.074 0.000 0.682 259 D CB -1.037 39.815 40.800 0.087 0.000 1.068 259 D HN 1.145 nan 8.370 nan 0.000 0.429 260 G N -0.920 107.912 108.800 0.053 0.000 2.179 260 G HA2 -0.351 3.612 3.960 0.005 0.000 0.260 260 G HA3 -0.351 3.612 3.960 0.005 0.000 0.260 260 G C 0.311 175.217 174.900 0.009 0.000 0.977 260 G CA 0.868 45.985 45.100 0.027 0.000 0.641 260 G HN 0.510 nan 8.290 nan 0.000 0.533 261 K N -0.255 120.155 120.400 0.017 0.000 2.340 261 K HA 0.622 4.944 4.320 0.005 0.000 0.244 261 K C -0.369 176.135 176.600 -0.159 0.000 0.973 261 K CA -0.919 55.307 56.287 -0.101 0.000 0.828 261 K CB 1.878 34.270 32.500 -0.179 0.000 1.226 261 K HN 0.083 nan 8.250 nan 0.000 0.437 262 K N 1.519 121.747 120.400 -0.286 0.000 2.182 262 K HA 0.422 4.745 4.320 0.005 0.000 0.262 262 K C -1.227 175.139 176.600 -0.389 0.000 0.957 262 K CA -0.579 55.571 56.287 -0.227 0.000 0.842 262 K CB 0.988 33.383 32.500 -0.174 0.000 1.099 262 K HN 0.395 nan 8.250 nan 0.000 0.438 263 Y N 0.356 120.688 120.300 0.053 0.000 2.581 263 Y HA 0.411 4.962 4.550 0.001 0.000 0.345 263 Y C -0.301 175.656 175.900 0.095 0.000 1.036 263 Y CA -1.087 57.066 58.100 0.089 0.000 1.042 263 Y CB 2.017 40.514 38.460 0.062 0.000 1.289 263 Y HN 0.181 nan 8.280 nan 0.000 0.471 264 K N 2.114 122.691 120.400 0.296 0.000 2.378 264 K HA 0.495 4.817 4.320 0.005 0.000 0.252 264 K C -1.204 175.535 176.600 0.232 0.000 0.931 264 K CA -0.822 55.603 56.287 0.231 0.000 0.794 264 K CB 2.447 35.086 32.500 0.230 0.000 1.181 264 K HN 0.542 nan 8.250 nan 0.000 0.425 265 L N 2.623 123.976 121.223 0.217 0.000 2.456 265 L HA 0.210 4.553 4.340 0.005 0.000 0.272 265 L C -0.327 176.746 176.870 0.339 0.000 1.189 265 L CA 0.199 55.197 54.840 0.263 0.000 0.846 265 L CB 0.014 42.232 42.059 0.264 0.000 1.111 265 L HN 0.500 nan 8.230 nan 0.000 0.475 266 F N 4.259 124.295 119.950 0.144 0.000 2.588 266 F HA 0.538 5.067 4.527 0.003 0.000 0.314 266 F C -1.170 174.684 175.800 0.089 0.000 1.134 266 F CA -0.892 57.111 58.000 0.006 0.000 0.961 266 F CB 1.227 40.227 39.000 0.001 0.000 1.239 266 F HN 0.308 nan 8.300 nan 0.000 0.448 267 Y N 2.450 122.429 120.300 -0.534 0.000 2.609 267 Y HA 0.799 5.351 4.550 0.004 0.000 0.336 267 Y C -0.116 175.493 175.900 -0.484 0.000 1.129 267 Y CA -1.861 55.972 58.100 -0.445 0.000 1.040 267 Y CB 0.711 39.054 38.460 -0.194 0.000 1.310 267 Y HN 0.875 nan 8.280 nan 0.000 0.460 268 G N 2.179 110.881 108.800 -0.164 0.000 2.491 268 G HA2 0.262 4.224 3.960 0.005 0.000 0.238 268 G HA3 0.262 4.224 3.960 0.005 0.000 0.238 268 G C 0.392 175.314 174.900 0.037 0.000 1.277 268 G CA -0.703 44.331 45.100 -0.111 0.000 0.851 268 G HN 0.709 nan 8.290 nan 0.000 0.573 269 M N 1.904 121.514 119.600 0.017 0.000 2.557 269 M HA -0.019 4.463 4.480 0.005 0.000 0.259 269 M C 2.179 178.528 176.300 0.082 0.000 1.086 269 M CA 0.912 56.264 55.300 0.088 0.000 1.096 269 M CB -0.572 32.069 32.600 0.067 0.000 1.424 269 M HN 0.645 nan 8.290 nan 0.000 0.488 270 S N -1.036 114.688 115.700 0.040 0.000 2.602 270 S HA 0.159 4.632 4.470 0.005 0.000 0.240 270 S C 0.596 175.202 174.600 0.010 0.000 0.992 270 S CA -0.426 57.790 58.200 0.026 0.000 0.971 270 S CB -0.303 62.902 63.200 0.008 0.000 0.855 270 S HN 0.382 nan 8.310 nan 0.000 0.481 271 S N 0.793 116.504 115.700 0.017 0.000 2.584 271 S HA 0.223 4.695 4.470 0.005 0.000 0.270 271 S C 0.963 175.538 174.600 -0.042 0.000 1.346 271 S CA -0.127 58.066 58.200 -0.012 0.000 1.018 271 S CB 0.914 64.112 63.200 -0.002 0.000 0.899 271 S HN 0.532 nan 8.310 nan 0.000 0.542 272 E N 1.246 121.406 120.200 -0.066 0.000 2.118 272 E HA -0.255 4.098 4.350 0.005 0.000 0.195 272 E C 1.926 178.437 176.600 -0.147 0.000 0.992 272 E CA 1.486 57.834 56.400 -0.087 0.000 0.804 272 E CB -0.213 29.439 29.700 -0.080 0.000 0.741 272 E HN 0.818 nan 8.360 nan 0.000 0.458 273 M N 0.193 119.666 119.600 -0.212 0.000 2.065 273 M HA -0.225 4.257 4.480 0.005 0.000 0.259 273 M C 2.196 178.229 176.300 -0.446 0.000 1.069 273 M CA 2.217 57.284 55.300 -0.388 0.000 1.110 273 M CB -0.157 32.086 32.600 -0.594 0.000 1.328 273 M HN 0.235 nan 8.290 nan 0.000 0.405 274 A N 0.314 122.958 122.820 -0.293 0.000 1.877 274 A HA -0.181 4.142 4.320 0.005 0.000 0.216 274 A C 2.096 179.639 177.584 -0.068 0.000 1.186 274 A CA 1.996 53.980 52.037 -0.087 0.000 0.620 274 A CB -0.764 18.366 19.000 0.215 0.000 0.822 274 A HN 0.657 nan 8.150 nan 0.000 0.443 275 M N -0.798 118.780 119.600 -0.038 0.000 2.108 275 M HA -0.193 4.289 4.480 0.005 0.000 0.261 275 M C 2.309 178.567 176.300 -0.070 0.000 1.066 275 M CA 1.995 57.285 55.300 -0.015 0.000 1.107 275 M CB -0.339 32.251 32.600 -0.017 0.000 1.356 275 M HN 0.420 nan 8.290 nan 0.000 0.406 276 K N 0.663 120.981 120.400 -0.137 0.000 2.057 276 K HA -0.186 4.137 4.320 0.005 0.000 0.206 276 K C 2.024 178.495 176.600 -0.216 0.000 1.050 276 K CA 1.361 57.557 56.287 -0.153 0.000 0.935 276 K CB -0.042 32.358 32.500 -0.166 0.000 0.715 276 K HN 0.169 nan 8.250 nan 0.000 0.439 277 K N -0.870 119.310 120.400 -0.367 0.000 2.097 277 K HA -0.132 4.191 4.320 0.005 0.000 0.206 277 K C 0.057 176.278 176.600 -0.632 0.000 1.049 277 K CA 1.256 57.180 56.287 -0.605 0.000 0.933 277 K CB 0.079 32.000 32.500 -0.965 0.000 0.717 277 K HN -0.005 nan 8.250 nan 0.000 0.442 288 S N 1.300 116.988 115.700 -0.020 0.000 2.578 288 S HA 0.707 5.180 4.470 0.005 0.000 0.283 288 S C 0.010 174.599 174.600 -0.018 0.000 1.195 288 S CA -0.518 57.671 58.200 -0.019 0.000 1.050 288 S CB 1.736 64.922 63.200 -0.024 0.000 1.012 288 S HN 0.618 nan 8.310 nan 0.000 0.511 289 E N 0.575 120.766 120.200 -0.016 0.000 2.789 289 E HA 0.328 4.681 4.350 0.005 0.000 0.208 289 E C 0.234 176.823 176.600 -0.018 0.000 0.988 289 E CA -0.460 55.930 56.400 -0.016 0.000 1.092 289 E CB 0.812 30.504 29.700 -0.014 0.000 1.066 289 E HN 0.823 nan 8.360 nan 0.000 0.465 290 G N 1.274 110.061 108.800 -0.020 0.000 2.660 290 G HA2 0.511 4.474 3.960 0.005 0.000 0.294 290 G HA3 0.511 4.474 3.960 0.005 0.000 0.294 290 G C -1.036 173.845 174.900 -0.032 0.000 1.369 290 G CA -0.726 44.356 45.100 -0.029 0.000 0.912 290 G HN 0.049 nan 8.290 nan 0.000 0.479 291 K N -1.155 119.219 120.400 -0.042 0.000 2.346 291 K HA 0.844 5.166 4.320 0.005 0.000 0.238 291 K C -0.918 175.663 176.600 -0.033 0.000 1.039 291 K CA -0.791 55.475 56.287 -0.035 0.000 0.861 291 K CB 1.969 34.453 32.500 -0.027 0.000 1.278 291 K HN 0.322 nan 8.250 nan 0.000 0.460 292 T N 1.015 115.559 114.554 -0.016 0.000 2.823 292 T HA 0.502 4.854 4.350 0.005 0.000 0.279 292 T C -0.621 174.096 174.700 0.028 0.000 0.998 292 T CA -0.716 61.395 62.100 0.019 0.000 0.994 292 T CB 1.341 70.204 68.868 -0.008 0.000 0.960 292 T HN 0.547 nan 8.240 nan 0.000 0.448 293 V N 0.361 120.320 119.914 0.076 0.000 3.141 293 V HA 0.721 4.844 4.120 0.005 0.000 0.312 293 V C -0.995 175.178 176.094 0.132 0.000 1.157 293 V CA -1.155 61.202 62.300 0.095 0.000 1.041 293 V CB 2.229 34.135 31.823 0.137 0.000 1.071 293 V HN 0.825 nan 8.190 nan 0.000 0.441 294 E N 1.054 121.310 120.200 0.093 0.000 2.114 294 E HA 0.541 4.894 4.350 0.005 0.000 0.266 294 E C -1.305 175.430 176.600 0.226 0.000 0.896 294 E CA -0.619 55.854 56.400 0.121 0.000 0.750 294 E CB 2.173 31.834 29.700 -0.065 0.000 1.121 294 E HN 0.611 nan 8.360 nan 0.000 0.413 295 V N 5.429 125.496 119.914 0.256 0.000 2.432 295 V HA 0.175 4.298 4.120 0.005 0.000 0.271 295 V C -2.132 174.102 176.094 0.233 0.000 1.046 295 V CA -2.046 60.373 62.300 0.199 0.000 0.945 295 V CB 0.809 32.683 31.823 0.086 0.000 0.992 295 V HN 0.542 nan 8.190 nan 0.000 0.471 296 P HA -0.031 nan 4.420 nan 0.000 0.262 296 P C -0.406 176.885 177.300 -0.016 0.000 1.182 296 P CA -0.051 63.037 63.100 -0.021 0.000 0.761 296 P CB 0.167 31.837 31.700 -0.049 0.000 0.795 297 F N 4.202 124.049 119.950 -0.171 0.000 2.578 297 F HA 0.029 4.557 4.527 0.003 0.000 0.376 297 F C 1.221 176.944 175.800 -0.128 0.000 1.085 297 F CA 0.455 58.382 58.000 -0.122 0.000 1.260 297 F CB 0.518 39.460 39.000 -0.097 0.000 1.095 297 F HN 0.281 nan 8.300 nan 0.000 0.573 298 K N 4.207 124.074 120.400 -0.888 0.000 2.354 298 K HA 0.365 4.687 4.320 0.005 0.000 0.194 298 K C 0.966 177.145 176.600 -0.702 0.000 1.038 298 K CA 0.348 56.223 56.287 -0.686 0.000 1.052 298 K CB 0.152 32.196 32.500 -0.761 0.000 0.861 298 K HN 0.982 nan 8.250 nan 0.000 0.535 299 G N 2.095 110.075 108.800 -1.366 0.000 2.584 299 G HA2 -0.218 3.745 3.960 0.005 0.000 0.229 299 G HA3 -0.218 3.745 3.960 0.005 0.000 0.229 299 G C -1.262 173.571 174.900 -0.112 0.000 1.320 299 G CA -0.578 44.168 45.100 -0.590 0.000 0.891 299 G HN 0.183 nan 8.290 nan 0.000 0.573 300 D N -0.037 120.430 120.400 0.112 0.000 2.389 300 D HA 0.298 4.941 4.640 0.005 0.000 0.247 300 D C 1.470 177.798 176.300 0.048 0.000 1.128 300 D CA 0.262 54.333 54.000 0.120 0.000 0.884 300 D CB 1.667 42.538 40.800 0.118 0.000 1.194 300 D HN 0.536 nan 8.370 nan 0.000 0.441 301 V N 2.972 122.798 119.914 -0.147 0.000 2.759 301 V HA -0.231 3.892 4.120 0.005 0.000 0.256 301 V C 2.103 177.992 176.094 -0.342 0.000 1.080 301 V CA 2.176 64.168 62.300 -0.514 0.000 1.101 301 V CB -0.452 31.002 31.823 -0.615 0.000 0.698 301 V HN 0.649 nan 8.190 nan 0.000 0.477 302 E N -0.891 119.159 120.200 -0.251 0.000 2.130 302 E HA -0.338 4.015 4.350 0.005 0.000 0.196 302 E C 1.808 178.222 176.600 -0.310 0.000 0.998 302 E CA 2.330 58.593 56.400 -0.228 0.000 0.806 302 E CB -0.648 28.979 29.700 -0.120 0.000 0.738 302 E HN 0.831 nan 8.360 nan 0.000 0.459 303 H N 0.202 119.244 119.070 -0.048 0.000 2.389 303 H HA 0.004 4.563 4.556 0.005 0.000 0.299 303 H C 2.036 177.323 175.328 -0.070 0.000 1.081 303 H CA 1.728 57.756 56.048 -0.033 0.000 1.345 303 H CB -0.010 29.750 29.762 -0.005 0.000 1.393 303 H HN 0.145 nan 8.280 nan 0.000 0.520 304 T N 1.238 115.790 114.554 -0.004 0.000 2.777 304 T HA -0.101 4.252 4.350 0.005 0.000 0.266 304 T C 1.958 176.568 174.700 -0.150 0.000 1.040 304 T CA 0.976 63.052 62.100 -0.040 0.000 1.141 304 T CB -0.061 68.807 68.868 -0.001 0.000 0.868 304 T HN 0.169 nan 8.240 nan 0.000 0.444 305 I N 1.491 121.878 120.570 -0.305 0.000 2.226 305 I HA -0.106 4.067 4.170 0.005 0.000 0.245 305 I C 2.495 178.382 176.117 -0.383 0.000 1.100 305 I CA 1.385 62.418 61.300 -0.445 0.000 1.374 305 I CB -1.057 36.428 38.000 -0.859 0.000 1.057 305 I HN 0.240 nan 8.210 nan 0.000 0.413 306 R N 0.413 120.723 120.500 -0.317 0.000 2.096 306 R HA -0.218 4.124 4.340 0.005 0.000 0.235 306 R C 1.968 178.237 176.300 -0.051 0.000 1.127 306 R CA 1.847 57.875 56.100 -0.121 0.000 0.968 306 R CB -0.386 29.917 30.300 0.007 0.000 0.861 306 R HN 0.372 nan 8.270 nan 0.000 0.440 307 D N 0.497 120.873 120.400 -0.040 0.000 2.117 307 D HA -0.097 4.545 4.640 0.005 0.000 0.198 307 D C 1.782 178.073 176.300 -0.015 0.000 0.982 307 D CA 1.009 55.003 54.000 -0.010 0.000 0.828 307 D CB 0.071 40.872 40.800 0.001 0.000 0.967 307 D HN 0.115 nan 8.370 nan 0.000 0.464 308 I N 0.031 120.577 120.570 -0.040 0.000 2.142 308 I HA -0.233 3.939 4.170 0.005 0.000 0.240 308 I C 2.337 178.455 176.117 0.001 0.000 1.078 308 I CA 0.769 62.056 61.300 -0.022 0.000 1.343 308 I CB -0.236 37.742 38.000 -0.036 0.000 1.046 308 I HN 0.104 nan 8.210 nan 0.000 0.405 309 L N 0.300 121.510 121.223 -0.023 0.000 2.093 309 L HA -0.100 4.243 4.340 0.005 0.000 0.208 309 L C 2.708 179.590 176.870 0.021 0.000 1.085 309 L CA 1.430 56.274 54.840 0.007 0.000 0.755 309 L CB -1.291 40.765 42.059 -0.004 0.000 0.904 309 L HN 0.333 nan 8.230 nan 0.000 0.435 310 G N 0.078 108.888 108.800 0.015 0.000 2.440 310 G HA2 -0.206 3.757 3.960 0.005 0.000 0.218 310 G HA3 -0.206 3.757 3.960 0.005 0.000 0.218 310 G C 1.596 176.517 174.900 0.036 0.000 1.154 310 G CA 0.801 45.916 45.100 0.026 0.000 0.767 310 G HN 0.481 nan 8.290 nan 0.000 0.552 311 G N 1.002 109.826 108.800 0.040 0.000 2.421 311 G HA2 -0.154 3.808 3.960 0.005 0.000 0.216 311 G HA3 -0.154 3.808 3.960 0.005 0.000 0.216 311 G C 1.762 176.706 174.900 0.073 0.000 1.171 311 G CA 0.854 45.988 45.100 0.057 0.000 0.775 311 G HN 0.452 nan 8.290 nan 0.000 0.543 312 I N -0.061 120.550 120.570 0.069 0.000 2.439 312 I HA -0.051 4.122 4.170 0.005 0.000 0.251 312 I C 2.960 179.111 176.117 0.056 0.000 1.139 312 I CA 0.489 61.839 61.300 0.084 0.000 1.438 312 I CB -0.150 37.914 38.000 0.106 0.000 1.085 312 I HN 0.053 nan 8.210 nan 0.000 0.427 313 R N 0.104 120.625 120.500 0.035 0.000 2.091 313 R HA -0.173 4.170 4.340 0.005 0.000 0.238 313 R C 2.562 178.872 176.300 0.016 0.000 1.136 313 R CA 1.749 57.857 56.100 0.013 0.000 0.959 313 R CB -0.475 29.828 30.300 0.005 0.000 0.856 313 R HN 0.263 nan 8.270 nan 0.000 0.437 314 S N -0.202 115.522 115.700 0.040 0.000 2.368 314 S HA -0.137 4.336 4.470 0.005 0.000 0.225 314 S C 1.781 176.485 174.600 0.173 0.000 1.030 314 S CA 1.855 60.086 58.200 0.051 0.000 0.999 314 S CB -0.210 63.050 63.200 0.101 0.000 0.844 314 S HN 0.336 nan 8.310 nan 0.000 0.459 315 T N 1.322 115.997 114.554 0.201 0.000 2.665 315 T HA -0.171 4.182 4.350 0.005 0.000 0.268 315 T C 1.991 176.786 174.700 0.159 0.000 1.035 315 T CA 1.670 63.900 62.100 0.217 0.000 1.151 315 T CB -0.991 67.962 68.868 0.142 0.000 0.862 315 T HN 0.539 nan 8.240 nan 0.000 0.438 316 C N 1.968 121.317 119.300 0.081 0.000 2.413 316 C HA -0.109 4.354 4.460 0.005 0.000 0.276 316 C C 3.277 178.279 174.990 0.020 0.000 1.248 316 C CA 1.476 60.515 59.018 0.035 0.000 1.742 316 C CB -1.582 26.157 27.740 -0.002 0.000 2.017 316 C HN 0.829 nan 8.230 nan 0.000 0.481 317 T N -1.978 112.566 114.554 -0.017 0.000 2.833 317 T HA -0.209 4.144 4.350 0.005 0.000 0.269 317 T C 1.551 176.206 174.700 -0.074 0.000 1.054 317 T CA 1.499 63.549 62.100 -0.083 0.000 1.135 317 T CB -0.733 68.028 68.868 -0.177 0.000 0.869 317 T HN 0.618 nan 8.240 nan 0.000 0.466 318 Y N 1.547 121.848 120.300 0.002 0.000 2.352 318 Y HA 0.058 4.610 4.550 0.004 0.000 0.292 318 Y C 2.713 178.612 175.900 -0.001 0.000 1.136 318 Y CA 0.886 58.988 58.100 0.004 0.000 1.227 318 Y CB 0.136 38.602 38.460 0.011 0.000 0.991 318 Y HN 0.308 nan 8.280 nan 0.000 0.545 319 V N -4.017 115.987 119.914 0.148 0.000 3.660 319 V HA 0.512 4.635 4.120 0.005 0.000 0.276 319 V C 1.288 177.403 176.094 0.035 0.000 1.317 319 V CA 0.627 62.971 62.300 0.075 0.000 1.097 319 V CB 0.050 31.899 31.823 0.044 0.000 0.863 319 V HN 0.358 nan 8.190 nan 0.000 0.438 320 G N 0.270 109.084 108.800 0.024 0.000 2.132 320 G HA2 -0.016 3.947 3.960 0.005 0.000 0.228 320 G HA3 -0.016 3.947 3.960 0.005 0.000 0.228 320 G C 0.225 175.120 174.900 -0.008 0.000 1.000 320 G CA 0.118 45.219 45.100 0.002 0.000 0.693 320 G HN 1.742 nan 8.290 nan 0.000 0.515 321 A N 0.004 122.819 122.820 -0.008 0.000 2.316 321 A HA 0.848 5.171 4.320 0.005 0.000 0.311 321 A C 1.353 178.919 177.584 -0.029 0.000 1.339 321 A CA 0.928 52.953 52.037 -0.020 0.000 0.960 321 A CB 0.764 19.753 19.000 -0.018 0.000 1.152 321 A HN 1.707 nan 8.150 nan 0.000 0.547 322 A N 3.076 125.876 122.820 -0.034 0.000 2.067 322 A HA 0.152 4.475 4.320 0.005 0.000 0.217 322 A C 0.985 178.540 177.584 -0.049 0.000 1.156 322 A CA 0.984 52.998 52.037 -0.038 0.000 0.683 322 A CB 0.059 19.038 19.000 -0.036 0.000 0.808 322 A HN 0.672 nan 8.150 nan 0.000 0.455 323 K N -1.191 119.175 120.400 -0.057 0.000 2.469 323 K HA 0.383 4.706 4.320 0.005 0.000 0.254 323 K C -0.045 176.498 176.600 -0.094 0.000 0.939 323 K CA -0.831 55.409 56.287 -0.077 0.000 0.812 323 K CB 1.846 34.299 32.500 -0.078 0.000 1.301 323 K HN -0.005 nan 8.250 nan 0.000 0.433 324 L N 3.210 124.352 121.223 -0.134 0.000 2.081 324 L HA -0.204 4.139 4.340 0.005 0.000 0.212 324 L C 2.256 179.035 176.870 -0.153 0.000 1.080 324 L CA 2.023 56.750 54.840 -0.189 0.000 0.754 324 L CB -0.473 41.403 42.059 -0.306 0.000 0.893 324 L HN 0.735 nan 8.230 nan 0.000 0.433 325 K N -0.442 119.880 120.400 -0.130 0.000 2.173 325 K HA -0.246 4.076 4.320 0.005 0.000 0.207 325 K C 1.744 178.317 176.600 -0.046 0.000 1.046 325 K CA 2.094 58.333 56.287 -0.080 0.000 0.929 325 K CB -0.121 32.328 32.500 -0.085 0.000 0.720 325 K HN 0.550 nan 8.250 nan 0.000 0.453 326 E N 0.102 120.272 120.200 -0.050 0.000 2.442 326 E HA -0.093 4.260 4.350 0.005 0.000 0.195 326 E C 1.665 178.252 176.600 -0.022 0.000 1.030 326 E CA 0.025 56.406 56.400 -0.032 0.000 0.869 326 E CB 0.105 29.785 29.700 -0.033 0.000 0.857 326 E HN 0.186 nan 8.360 nan 0.000 0.505 327 L N 1.387 122.596 121.223 -0.024 0.000 1.989 327 L HA -0.219 4.123 4.340 0.005 0.000 0.211 327 L C 2.367 179.240 176.870 0.005 0.000 1.071 327 L CA 2.348 57.185 54.840 -0.005 0.000 0.749 327 L CB -0.857 41.204 42.059 0.003 0.000 0.890 327 L HN 0.095 nan 8.230 nan 0.000 0.431 328 S N 0.481 116.202 115.700 0.034 0.000 2.368 328 S HA -0.271 4.202 4.470 0.005 0.000 0.225 328 S C 2.060 176.662 174.600 0.002 0.000 1.030 328 S CA 1.196 59.420 58.200 0.042 0.000 0.999 328 S CB -0.836 62.426 63.200 0.104 0.000 0.844 328 S HN 0.713 nan 8.310 nan 0.000 0.459 329 R N 1.244 121.745 120.500 0.002 0.000 2.148 329 R HA 0.122 4.464 4.340 0.005 0.000 0.227 329 R C 2.036 178.322 176.300 -0.024 0.000 1.103 329 R CA 1.030 57.126 56.100 -0.007 0.000 0.983 329 R CB -0.406 29.891 30.300 -0.004 0.000 0.874 329 R HN 0.356 nan 8.270 nan 0.000 0.451 330 R N 0.754 121.236 120.500 -0.030 0.000 2.317 330 R HA 0.138 4.481 4.340 0.005 0.000 0.208 330 R C -0.233 176.025 176.300 -0.070 0.000 0.914 330 R CA 0.156 56.234 56.100 -0.036 0.000 1.060 330 R CB 0.687 30.974 30.300 -0.021 0.000 1.015 330 R HN 0.061 nan 8.270 nan 0.000 0.498 331 T N 1.392 115.876 114.554 -0.117 0.000 2.749 331 T HA 0.159 4.512 4.350 0.005 0.000 0.295 331 T C -0.080 174.444 174.700 -0.293 0.000 0.936 331 T CA 0.322 62.271 62.100 -0.252 0.000 1.060 331 T CB 1.434 70.078 68.868 -0.373 0.000 0.904 331 T HN -0.052 nan 8.240 nan 0.000 0.500 332 T N 4.695 119.093 114.554 -0.259 0.000 2.815 332 T HA 0.465 4.818 4.350 0.005 0.000 0.289 332 T C -0.446 174.156 174.700 -0.162 0.000 1.000 332 T CA -0.509 61.484 62.100 -0.179 0.000 0.958 332 T CB 0.230 69.062 68.868 -0.060 0.000 0.944 332 T HN 0.274 nan 8.240 nan 0.000 0.442 333 F N 3.253 123.228 119.950 0.042 0.000 2.412 333 F HA 0.434 4.964 4.527 0.005 0.000 0.348 333 F C 0.530 176.347 175.800 0.029 0.000 1.102 333 F CA -1.472 56.552 58.000 0.040 0.000 1.196 333 F CB 0.570 39.599 39.000 0.049 0.000 1.144 333 F HN 0.289 nan 8.300 nan 0.000 0.541 334 I N 3.706 124.425 120.570 0.248 0.000 2.354 334 I HA 0.315 4.487 4.170 0.005 0.000 0.292 334 I C 0.109 176.290 176.117 0.106 0.000 0.989 334 I CA -0.886 60.494 61.300 0.133 0.000 1.188 334 I CB 1.237 39.289 38.000 0.085 0.000 1.342 334 I HN 0.459 nan 8.210 nan 0.000 0.457 335 R N 4.337 124.880 120.500 0.071 0.000 2.442 335 R HA 0.446 4.789 4.340 0.005 0.000 0.291 335 R C -0.098 176.216 176.300 0.023 0.000 1.069 335 R CA -0.191 55.929 56.100 0.033 0.000 1.022 335 R CB 0.889 31.201 30.300 0.021 0.000 0.976 335 R HN 0.586 nan 8.270 nan 0.000 0.443 336 V N -0.996 118.925 119.914 0.012 0.000 3.113 336 V HA 0.752 4.874 4.120 0.005 0.000 0.316 336 V C 0.158 176.252 176.094 0.001 0.000 1.125 336 V CA -0.826 61.479 62.300 0.009 0.000 1.026 336 V CB 2.044 33.875 31.823 0.013 0.000 1.080 336 V HN 0.885 nan 8.190 nan 0.000 0.444 337 T N 0.000 114.555 114.554 0.001 0.000 3.816 337 T HA 0.000 4.353 4.350 0.005 0.000 0.228 337 T CA 0.000 62.099 62.100 -0.003 0.000 1.349 337 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658