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 2f34_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNCN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE N 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.331 176.300 0.051 0.000 0.893 4 R CA 0.000 56.131 56.100 0.052 0.000 0.921 4 R CB 0.000 30.338 30.300 0.063 0.000 0.687 5 T N 5.794 120.368 114.554 0.033 0.000 2.737 5 T HA 0.293 4.599 4.350 -0.074 0.000 0.296 5 T C 0.461 175.160 174.700 -0.002 0.000 0.922 5 T CA -0.205 61.919 62.100 0.041 0.000 1.079 5 T CB 0.260 69.145 68.868 0.028 0.000 0.892 5 T HN 0.306 nan 8.240 nan 0.000 0.514 6 L N 4.485 125.690 121.223 -0.028 0.000 2.380 6 L HA 0.407 4.702 4.340 -0.074 0.000 0.273 6 L C 0.412 177.241 176.870 -0.068 0.000 1.138 6 L CA -0.476 54.268 54.840 -0.161 0.000 0.832 6 L CB 0.439 42.223 42.059 -0.458 0.000 1.124 6 L HN 0.494 nan 8.230 nan 0.000 0.454 7 I N 3.483 123.997 120.570 -0.095 0.000 2.342 7 I HA 0.208 4.333 4.170 -0.074 0.000 0.291 7 I C -0.290 175.773 176.117 -0.089 0.000 1.010 7 I CA -0.464 60.805 61.300 -0.051 0.000 1.308 7 I CB 1.640 39.614 38.000 -0.044 0.000 1.400 7 I HN 0.242 nan 8.210 nan 0.000 0.488 8 V N 5.331 125.214 119.914 -0.050 0.000 2.357 8 V HA 0.215 4.290 4.120 -0.074 0.000 0.284 8 V C 0.333 176.365 176.094 -0.102 0.000 1.018 8 V CA -0.496 61.746 62.300 -0.096 0.000 0.841 8 V CB 1.545 33.321 31.823 -0.078 0.000 0.991 8 V HN 0.747 nan 8.190 nan 0.000 0.437 9 T N 3.874 118.355 114.554 -0.121 0.000 2.889 9 T HA 0.565 4.870 4.350 -0.074 0.000 0.291 9 T C -0.102 174.501 174.700 -0.162 0.000 0.995 9 T CA 0.279 62.301 62.100 -0.130 0.000 1.092 9 T CB 1.171 69.972 68.868 -0.113 0.000 0.954 9 T HN 0.921 nan 8.240 nan 0.000 0.506 10 T N 3.304 117.736 114.554 -0.204 0.000 2.671 10 T HA 0.681 4.986 4.350 -0.074 0.000 0.300 10 T C -1.820 172.710 174.700 -0.284 0.000 1.238 10 T CA -0.667 61.288 62.100 -0.241 0.000 1.020 10 T CB 1.066 69.772 68.868 -0.270 0.000 1.503 10 T HN 0.686 nan 8.240 nan 0.000 0.497 11 I N 1.396 121.780 120.570 -0.309 0.000 2.752 11 I HA 0.516 4.641 4.170 -0.074 0.000 0.295 11 I C -1.248 174.717 176.117 -0.253 0.000 1.219 11 I CA -1.209 59.899 61.300 -0.321 0.000 1.030 11 I CB 1.696 39.387 38.000 -0.516 0.000 1.259 11 I HN 0.606 nan 8.210 nan 0.000 0.423 12 L N 5.875 126.984 121.223 -0.191 0.000 2.477 12 L HA 0.290 4.586 4.340 -0.074 0.000 0.272 12 L C -0.536 176.297 176.870 -0.061 0.000 1.157 12 L CA 0.545 55.312 54.840 -0.121 0.000 0.889 12 L CB 0.214 42.246 42.059 -0.045 0.000 1.158 12 L HN 0.509 nan 8.230 nan 0.000 0.473 13 E N 2.742 122.925 120.200 -0.028 0.000 2.531 13 E HA 0.094 4.400 4.350 -0.074 0.000 0.323 13 E C -0.975 175.643 176.600 0.030 0.000 0.908 13 E CA -0.447 55.980 56.400 0.044 0.000 0.792 13 E CB 1.070 30.833 29.700 0.104 0.000 1.360 13 E HN 0.501 nan 8.360 nan 0.000 0.394 14 E N 5.417 125.577 120.200 -0.066 0.000 2.384 14 E HA 0.162 4.467 4.350 -0.074 0.000 0.266 14 E C -1.617 174.627 176.600 -0.594 0.000 1.012 14 E CA -1.413 54.837 56.400 -0.251 0.000 0.901 14 E CB 0.780 30.372 29.700 -0.180 0.000 0.967 14 E HN 0.293 nan 8.360 nan 0.000 0.435 15 P HA 0.057 nan 4.420 nan 0.000 0.259 15 P C -0.252 176.615 177.300 -0.722 0.000 1.530 15 P CA 0.080 62.755 63.100 -0.707 0.000 1.022 15 P CB -0.004 31.298 31.700 -0.663 0.000 1.514 16 Y N -0.078 120.019 120.300 -0.339 0.000 2.220 16 Y HA 0.036 4.536 4.550 -0.083 0.000 0.291 16 Y C 1.344 177.075 175.900 -0.282 0.000 1.129 16 Y CA 0.834 58.807 58.100 -0.212 0.000 1.161 16 Y CB 0.008 38.419 38.460 -0.082 0.000 0.997 16 Y HN -0.254 nan 8.280 nan 0.000 0.522 17 V N 1.243 121.093 119.914 -0.107 0.000 2.655 17 V HA 0.376 4.451 4.120 -0.074 0.000 0.301 17 V C -0.665 175.345 176.094 -0.141 0.000 1.082 17 V CA -0.907 61.289 62.300 -0.173 0.000 0.899 17 V CB 1.800 33.489 31.823 -0.223 0.000 1.014 17 V HN 0.101 nan 8.190 nan 0.000 0.429 18 M N 3.518 123.062 119.600 -0.093 0.000 2.520 18 M HA 0.556 4.991 4.480 -0.074 0.000 0.283 18 M C -1.518 174.847 176.300 0.109 0.000 1.237 18 M CA -0.569 54.733 55.300 0.004 0.000 0.885 18 M CB 3.073 35.676 32.600 0.006 0.000 1.727 18 M HN 0.521 nan 8.290 nan 0.000 0.468 19 Y N 1.424 121.822 120.300 0.163 0.000 2.359 19 Y HA 0.265 4.771 4.550 -0.073 0.000 0.330 19 Y C 0.635 176.560 175.900 0.042 0.000 1.143 19 Y CA -0.048 58.104 58.100 0.087 0.000 1.318 19 Y CB 0.670 39.142 38.460 0.021 0.000 1.234 19 Y HN 0.411 nan 8.280 nan 0.000 0.522 20 R N 2.351 122.951 120.500 0.167 0.000 2.643 20 R HA 0.036 4.331 4.340 -0.074 0.000 0.270 20 R C 0.007 176.360 176.300 0.087 0.000 1.061 20 R CA -0.448 55.721 56.100 0.114 0.000 1.107 20 R CB 0.428 30.769 30.300 0.069 0.000 0.999 20 R HN 0.528 nan 8.270 nan 0.000 0.460 21 K N 2.048 122.495 120.400 0.078 0.000 2.187 21 K HA 0.071 4.346 4.320 -0.074 0.000 0.242 21 K C -0.997 175.616 176.600 0.021 0.000 1.179 21 K CA 0.137 56.453 56.287 0.049 0.000 1.097 21 K CB 0.211 32.745 32.500 0.057 0.000 1.634 21 K HN 0.446 nan 8.250 nan 0.000 0.335 22 S N 2.007 117.705 115.700 -0.004 0.000 2.537 22 S HA 0.205 4.630 4.470 -0.074 0.000 0.271 22 S C -0.890 173.678 174.600 -0.053 0.000 1.148 22 S CA -0.773 57.412 58.200 -0.024 0.000 0.868 22 S CB 1.328 64.514 63.200 -0.023 0.000 1.115 22 S HN 0.553 nan 8.310 nan 0.000 0.461 23 D N 2.041 122.408 120.400 -0.054 0.000 2.402 23 D HA 0.190 4.785 4.640 -0.074 0.000 0.216 23 D C 0.011 176.262 176.300 -0.081 0.000 1.128 23 D CA 0.056 54.014 54.000 -0.070 0.000 0.833 23 D CB 0.482 41.250 40.800 -0.053 0.000 0.971 23 D HN 0.409 nan 8.370 nan 0.000 0.503 24 K N 1.678 122.030 120.400 -0.079 0.000 2.276 24 K HA 0.146 4.422 4.320 -0.074 0.000 0.259 24 K C -2.288 174.218 176.600 -0.157 0.000 1.001 24 K CA -1.169 55.066 56.287 -0.086 0.000 0.927 24 K CB 0.281 32.743 32.500 -0.063 0.000 0.969 24 K HN -0.125 nan 8.250 nan 0.000 0.490 25 P HA 0.109 nan 4.420 nan 0.000 0.271 25 P C -1.085 175.936 177.300 -0.465 0.000 1.380 25 P CA 0.312 63.217 63.100 -0.325 0.000 0.992 25 P CB 0.075 31.729 31.700 -0.077 0.000 1.230 26 L N 4.746 125.598 121.223 -0.617 0.000 2.341 26 L HA 0.518 4.813 4.340 -0.074 0.000 0.278 26 L C -0.221 176.285 176.870 -0.608 0.000 1.005 26 L CA -0.910 53.673 54.840 -0.427 0.000 0.818 26 L CB 1.258 43.175 42.059 -0.237 0.000 1.259 26 L HN 0.259 nan 8.230 nan 0.000 0.418 27 Y N 0.484 120.757 120.300 -0.045 0.000 2.634 27 Y HA 0.717 5.223 4.550 -0.074 0.000 0.340 27 Y C 0.995 176.870 175.900 -0.040 0.000 1.058 27 Y CA -0.026 58.048 58.100 -0.044 0.000 1.081 27 Y CB 1.807 40.251 38.460 -0.028 0.000 1.295 27 Y HN 0.752 nan 8.280 nan 0.000 0.487 28 G N 1.333 110.226 108.800 0.156 0.000 2.596 28 G HA2 -0.402 3.514 3.960 -0.074 0.000 0.295 28 G HA3 -0.402 3.514 3.960 -0.074 0.000 0.295 28 G C 0.731 175.695 174.900 0.107 0.000 1.240 28 G CA 0.760 45.927 45.100 0.111 0.000 0.985 28 G HN 0.709 nan 8.290 nan 0.000 0.555 29 N N 1.558 120.329 118.700 0.117 0.000 2.364 29 N HA -0.030 4.665 4.740 -0.074 0.000 0.183 29 N C 1.493 177.101 175.510 0.163 0.000 1.022 29 N CA 1.517 54.695 53.050 0.213 0.000 0.883 29 N CB -0.338 38.208 38.487 0.097 0.000 0.965 29 N HN 0.526 nan 8.380 nan 0.000 0.438 30 D N 0.433 120.863 120.400 0.051 0.000 2.348 30 D HA -0.034 4.561 4.640 -0.074 0.000 0.216 30 D C 1.526 177.781 176.300 -0.075 0.000 0.970 30 D CA 0.366 54.373 54.000 0.012 0.000 0.889 30 D CB -0.016 40.787 40.800 0.005 0.000 0.912 30 D HN 0.321 nan 8.370 nan 0.000 0.524 31 R N -0.685 119.680 120.500 -0.226 0.000 2.276 31 R HA 0.078 4.374 4.340 -0.074 0.000 0.203 31 R C 0.234 176.241 176.300 -0.489 0.000 1.017 31 R CA 0.361 56.213 56.100 -0.414 0.000 1.010 31 R CB 0.174 30.064 30.300 -0.683 0.000 0.900 31 R HN 0.130 nan 8.270 nan 0.000 0.469 32 F N 0.308 120.267 119.950 0.016 0.000 2.556 32 F HA 0.319 4.802 4.527 -0.073 0.000 0.327 32 F C 0.328 176.126 175.800 -0.004 0.000 1.059 32 F CA -1.137 56.834 58.000 -0.048 0.000 0.953 32 F CB 1.532 40.461 39.000 -0.117 0.000 1.227 32 F HN -0.089 nan 8.300 nan 0.000 0.478 33 E N 0.212 120.518 120.200 0.176 0.000 2.449 33 E HA 0.815 5.121 4.350 -0.074 0.000 0.278 33 E C -0.825 175.663 176.600 -0.187 0.000 0.992 33 E CA -1.317 55.144 56.400 0.102 0.000 0.807 33 E CB 2.472 32.313 29.700 0.235 0.000 1.350 33 E HN 0.967 nan 8.360 nan 0.000 0.462 34 G N -0.215 108.263 108.800 -0.536 0.000 2.347 34 G HA2 -0.149 3.766 3.960 -0.074 0.000 0.477 34 G HA3 -0.149 3.766 3.960 -0.074 0.000 0.477 34 G C -0.535 173.747 174.900 -1.031 0.000 1.349 34 G CA -0.316 43.977 45.100 -1.344 0.000 1.000 34 G HN 0.684 nan 8.290 nan 0.000 0.605 35 Y N -0.157 119.367 120.300 -1.293 0.000 2.151 35 Y HA -0.184 4.325 4.550 -0.069 0.000 0.284 35 Y C 2.987 178.801 175.900 -0.145 0.000 1.166 35 Y CA 3.191 61.020 58.100 -0.453 0.000 1.163 35 Y CB -0.270 38.144 38.460 -0.077 0.000 0.974 35 Y HN 0.576 nan 8.280 nan 0.000 0.511 36 C N -0.201 119.129 119.300 0.050 0.000 2.446 36 C HA -0.101 4.314 4.460 -0.074 0.000 0.279 36 C C 2.633 177.531 174.990 -0.154 0.000 1.366 36 C CA 0.347 59.346 59.018 -0.032 0.000 1.763 36 C CB -1.292 26.467 27.740 0.032 0.000 1.929 36 C HN 0.580 nan 8.230 nan 0.000 0.509 37 L N 0.915 122.059 121.223 -0.132 0.000 2.093 37 L HA -0.080 4.216 4.340 -0.074 0.000 0.208 37 L C 2.156 178.998 176.870 -0.046 0.000 1.085 37 L CA 1.982 56.788 54.840 -0.057 0.000 0.755 37 L CB -1.485 40.587 42.059 0.022 0.000 0.904 37 L HN 0.336 nan 8.230 nan 0.000 0.435 38 D N -0.226 120.143 120.400 -0.051 0.000 2.117 38 D HA -0.172 4.423 4.640 -0.074 0.000 0.198 38 D C 2.193 178.402 176.300 -0.152 0.000 0.982 38 D CA 0.763 54.746 54.000 -0.028 0.000 0.828 38 D CB -0.117 40.736 40.800 0.088 0.000 0.967 38 D HN 0.124 nan 8.370 nan 0.000 0.464 39 L N 0.577 121.616 121.223 -0.306 0.000 2.017 39 L HA -0.120 4.176 4.340 -0.074 0.000 0.208 39 L C 2.080 178.803 176.870 -0.245 0.000 1.073 39 L CA 1.327 55.965 54.840 -0.336 0.000 0.745 39 L CB -0.676 41.077 42.059 -0.510 0.000 0.894 39 L HN 0.011 nan 8.230 nan 0.000 0.432 40 L N -0.287 120.784 121.223 -0.252 0.000 2.083 40 L HA -0.190 4.105 4.340 -0.074 0.000 0.209 40 L C 2.510 179.178 176.870 -0.336 0.000 1.083 40 L CA 2.006 56.657 54.840 -0.316 0.000 0.752 40 L CB -0.860 40.959 42.059 -0.401 0.000 0.899 40 L HN 0.318 nan 8.230 nan 0.000 0.433 41 K N -0.146 120.156 120.400 -0.165 0.000 2.057 41 K HA -0.157 4.119 4.320 -0.074 0.000 0.207 41 K C 1.990 178.523 176.600 -0.110 0.000 1.049 41 K CA 1.578 57.834 56.287 -0.051 0.000 0.931 41 K CB -0.243 32.282 32.500 0.042 0.000 0.714 41 K HN 0.376 nan 8.250 nan 0.000 0.440 42 E N 0.411 120.543 120.200 -0.113 0.000 2.077 42 E HA -0.151 4.154 4.350 -0.074 0.000 0.193 42 E C 2.102 178.626 176.600 -0.128 0.000 0.989 42 E CA 1.136 57.476 56.400 -0.099 0.000 0.800 42 E CB -0.198 29.456 29.700 -0.077 0.000 0.746 42 E HN 0.343 nan 8.360 nan 0.000 0.452 43 L N 1.305 122.439 121.223 -0.149 0.000 2.046 43 L HA -0.196 4.100 4.340 -0.074 0.000 0.208 43 L C 2.787 179.441 176.870 -0.359 0.000 1.077 43 L CA 1.542 56.317 54.840 -0.108 0.000 0.747 43 L CB -0.686 41.390 42.059 0.029 0.000 0.896 43 L HN 0.161 nan 8.230 nan 0.000 0.432 44 S N -0.086 115.187 115.700 -0.711 0.000 2.368 44 S HA -0.185 4.241 4.470 -0.074 0.000 0.225 44 S C 1.788 176.056 174.600 -0.554 0.000 1.030 44 S CA 1.442 58.895 58.200 -1.246 0.000 0.999 44 S CB -0.523 62.233 63.200 -0.739 0.000 0.844 44 S HN 0.403 nan 8.310 nan 0.000 0.459 45 N N 1.854 120.385 118.700 -0.282 0.000 2.188 45 N HA 0.115 4.810 4.740 -0.074 0.000 0.184 45 N C 1.746 177.193 175.510 -0.104 0.000 1.018 45 N CA 1.412 54.375 53.050 -0.144 0.000 0.858 45 N CB -0.510 37.927 38.487 -0.083 0.000 0.989 45 N HN 0.527 nan 8.380 nan 0.000 0.426 46 I N -0.074 120.438 120.570 -0.096 0.000 2.286 46 I HA -0.163 3.962 4.170 -0.074 0.000 0.245 46 I C 1.452 177.566 176.117 -0.005 0.000 1.104 46 I CA 0.729 62.009 61.300 -0.034 0.000 1.397 46 I CB 0.009 38.004 38.000 -0.008 0.000 1.072 46 I HN -0.005 nan 8.210 nan 0.000 0.417 47 L N 0.311 121.533 121.223 -0.001 0.000 2.270 47 L HA 0.203 4.498 4.340 -0.074 0.000 0.210 47 L C 1.253 178.188 176.870 0.108 0.000 1.104 47 L CA 0.890 55.801 54.840 0.119 0.000 0.804 47 L CB -0.652 41.622 42.059 0.359 0.000 0.937 47 L HN 0.369 nan 8.230 nan 0.000 0.450 48 G N 0.124 108.909 108.800 -0.025 0.000 2.401 48 G HA2 -0.251 3.665 3.960 -0.074 0.000 0.283 48 G HA3 -0.251 3.665 3.960 -0.074 0.000 0.283 48 G C -0.143 174.826 174.900 0.114 0.000 1.117 48 G CA 0.165 45.266 45.100 0.001 0.000 1.051 48 G HN 0.248 nan 8.290 nan 0.000 0.510 49 F N -1.291 118.719 119.950 0.101 0.000 2.577 49 F HA 0.884 5.365 4.527 -0.076 0.000 0.318 49 F C -0.170 175.712 175.800 0.138 0.000 1.065 49 F CA -2.439 55.623 58.000 0.104 0.000 0.929 49 F CB 1.244 40.286 39.000 0.069 0.000 1.237 49 F HN 0.094 nan 8.300 nan 0.000 0.468 50 L N 2.737 124.193 121.223 0.388 0.000 2.379 50 L HA 0.573 4.868 4.340 -0.074 0.000 0.269 50 L C -0.853 176.272 176.870 0.425 0.000 1.084 50 L CA -1.074 53.919 54.840 0.255 0.000 0.802 50 L CB 1.495 43.613 42.059 0.099 0.000 1.175 50 L HN 0.907 nan 8.230 nan 0.000 0.448 51 Y N -0.891 119.514 120.300 0.175 0.000 2.638 51 Y HA 0.667 5.173 4.550 -0.072 0.000 0.335 51 Y C -1.566 174.377 175.900 0.071 0.000 1.155 51 Y CA -1.481 56.697 58.100 0.130 0.000 1.046 51 Y CB 1.592 40.190 38.460 0.229 0.000 1.303 51 Y HN 0.417 nan 8.280 nan 0.000 0.460 52 D N 1.205 121.703 120.400 0.162 0.000 2.686 52 D HA 0.406 5.001 4.640 -0.074 0.000 0.249 52 D C -1.667 174.719 176.300 0.142 0.000 1.260 52 D CA -0.353 53.697 54.000 0.083 0.000 0.910 52 D CB 2.192 43.016 40.800 0.041 0.000 1.323 52 D HN 0.604 nan 8.370 nan 0.000 0.561 53 V N 4.806 124.824 119.914 0.172 0.000 2.488 53 V HA 0.306 4.381 4.120 -0.074 0.000 0.277 53 V C 0.312 176.425 176.094 0.032 0.000 1.046 53 V CA -0.071 62.277 62.300 0.080 0.000 0.986 53 V CB 0.909 32.755 31.823 0.039 0.000 0.989 53 V HN 0.415 nan 8.190 nan 0.000 0.475 54 K N 5.790 126.163 120.400 -0.045 0.000 2.535 54 K HA 0.504 4.779 4.320 -0.074 0.000 0.253 54 K C -0.903 175.633 176.600 -0.107 0.000 0.953 54 K CA -0.631 55.637 56.287 -0.032 0.000 0.863 54 K CB 1.878 34.373 32.500 -0.010 0.000 1.111 54 K HN 0.516 nan 8.250 nan 0.000 0.431 55 L N 2.431 123.582 121.223 -0.120 0.000 2.525 55 L HA 0.032 4.327 4.340 -0.074 0.000 0.278 55 L C 0.742 177.555 176.870 -0.094 0.000 1.218 55 L CA -0.239 54.507 54.840 -0.156 0.000 0.878 55 L CB 0.418 42.416 42.059 -0.102 0.000 1.127 55 L HN 0.361 nan 8.230 nan 0.000 0.492 56 V N 6.739 126.579 119.914 -0.123 0.000 2.493 56 V HA 0.007 4.082 4.120 -0.074 0.000 0.292 56 V C -1.164 174.897 176.094 -0.055 0.000 1.016 56 V CA -0.850 61.394 62.300 -0.092 0.000 1.097 56 V CB 1.149 32.898 31.823 -0.123 0.000 0.947 56 V HN 0.657 nan 8.190 nan 0.000 0.479 57 P HA -0.147 nan 4.420 nan 0.000 0.216 57 P C 0.910 178.207 177.300 -0.005 0.000 1.153 57 P CA 1.664 64.760 63.100 -0.006 0.000 0.858 57 P CB 0.063 31.764 31.700 0.002 0.000 0.789 58 D N -1.882 118.512 120.400 -0.010 0.000 2.340 58 D HA 0.077 4.672 4.640 -0.074 0.000 0.220 58 D C 1.243 177.536 176.300 -0.013 0.000 1.039 58 D CA 0.516 54.514 54.000 -0.003 0.000 0.866 58 D CB -1.216 39.589 40.800 0.009 0.000 0.913 58 D HN 0.168 nan 8.370 nan 0.000 0.523 59 G N 0.415 109.191 108.800 -0.040 0.000 2.283 59 G HA2 -0.333 3.583 3.960 -0.074 0.000 0.280 59 G HA3 -0.333 3.583 3.960 -0.074 0.000 0.280 59 G C -0.056 174.792 174.900 -0.086 0.000 1.029 59 G CA 0.556 45.615 45.100 -0.069 0.000 0.840 59 G HN 0.506 nan 8.290 nan 0.000 0.505 60 K N -1.742 118.609 120.400 -0.081 0.000 2.267 60 K HA 0.575 4.850 4.320 -0.074 0.000 0.246 60 K C 0.552 177.098 176.600 -0.091 0.000 0.954 60 K CA -1.121 55.147 56.287 -0.031 0.000 0.824 60 K CB 1.299 33.827 32.500 0.046 0.000 1.167 60 K HN -0.004 nan 8.250 nan 0.000 0.431 61 Y N 0.660 120.976 120.300 0.026 0.000 2.153 61 Y HA 0.032 4.539 4.550 -0.071 0.000 0.289 61 Y C 1.146 177.094 175.900 0.080 0.000 1.127 61 Y CA 1.296 59.413 58.100 0.029 0.000 1.131 61 Y CB 0.470 38.944 38.460 0.024 0.000 0.995 61 Y HN 0.822 nan 8.280 nan 0.000 0.505 62 G N -0.621 108.354 108.800 0.290 0.000 2.661 62 G HA2 0.451 4.367 3.960 -0.074 0.000 0.262 62 G HA3 0.451 4.367 3.960 -0.074 0.000 0.262 62 G C -1.512 173.645 174.900 0.429 0.000 1.310 62 G CA -0.545 44.760 45.100 0.341 0.000 1.160 62 G HN 0.444 nan 8.290 nan 0.000 0.598 63 A N 2.057 125.055 122.820 0.297 0.000 2.527 63 A HA 0.947 5.223 4.320 -0.074 0.000 0.293 63 A C -0.355 177.012 177.584 -0.363 0.000 1.117 63 A CA -0.631 51.422 52.037 0.026 0.000 0.723 63 A CB 2.056 21.061 19.000 0.007 0.000 1.313 63 A HN 0.974 nan 8.150 nan 0.000 0.411 64 Q N 0.502 119.841 119.800 -0.769 0.000 2.282 64 Q HA 0.416 4.711 4.340 -0.074 0.000 0.260 64 Q C -0.265 175.468 176.000 -0.444 0.000 0.964 64 Q CA -0.802 54.420 55.803 -0.969 0.000 0.880 64 Q CB 1.098 29.026 28.738 -1.350 0.000 1.286 64 Q HN 0.911 nan 8.270 nan 0.000 0.445 65 N N 1.355 119.860 118.700 -0.326 0.000 2.431 65 N HA 0.004 4.700 4.740 -0.074 0.000 0.289 65 N C 0.282 175.700 175.510 -0.154 0.000 1.277 65 N CA -0.223 52.719 53.050 -0.179 0.000 0.972 65 N CB 0.111 38.530 38.487 -0.113 0.000 1.143 65 N HN 0.585 nan 8.380 nan 0.000 0.578 66 D N -1.005 119.337 120.400 -0.096 0.000 2.178 66 D HA -0.102 4.493 4.640 -0.074 0.000 0.201 66 D C 0.734 176.995 176.300 -0.065 0.000 0.980 66 D CA 1.322 55.280 54.000 -0.070 0.000 0.842 66 D CB 0.038 40.811 40.800 -0.045 0.000 0.948 66 D HN 0.597 nan 8.370 nan 0.000 0.472 67 K N -1.190 119.170 120.400 -0.066 0.000 2.444 67 K HA 0.238 4.513 4.320 -0.074 0.000 0.193 67 K C 1.212 177.777 176.600 -0.058 0.000 1.024 67 K CA 0.546 56.804 56.287 -0.048 0.000 1.077 67 K CB 0.538 33.017 32.500 -0.034 0.000 0.833 67 K HN 0.153 nan 8.250 nan 0.000 0.517 68 G N 2.052 110.784 108.800 -0.115 0.000 2.136 68 G HA2 -0.269 3.646 3.960 -0.074 0.000 0.242 68 G HA3 -0.269 3.646 3.960 -0.074 0.000 0.242 68 G C -0.544 174.261 174.900 -0.158 0.000 0.989 68 G CA -0.168 44.844 45.100 -0.147 0.000 0.682 68 G HN 0.381 nan 8.290 nan 0.000 0.522 69 E N -0.744 119.368 120.200 -0.147 0.000 2.283 69 E HA 0.469 4.775 4.350 -0.074 0.000 0.278 69 E C -0.051 176.467 176.600 -0.138 0.000 1.027 69 E CA -0.713 55.658 56.400 -0.049 0.000 0.843 69 E CB 0.782 30.474 29.700 -0.012 0.000 1.062 69 E HN 0.382 nan 8.360 nan 0.000 0.401 70 W N 2.393 123.693 121.300 0.000 0.000 2.415 70 W HA 0.218 4.832 4.660 -0.077 0.000 0.355 70 W C 0.603 177.124 176.519 0.003 0.000 1.161 70 W CA -0.198 57.150 57.345 0.005 0.000 1.315 70 W CB 0.721 30.182 29.460 0.001 0.000 1.261 70 W HN 0.573 nan 8.180 nan 0.000 0.636 71 N N -0.160 118.715 118.700 0.293 0.000 3.343 71 N HA 0.747 5.443 4.740 -0.074 0.000 0.330 71 N C 0.335 175.946 175.510 0.170 0.000 1.560 71 N CA -0.088 53.061 53.050 0.165 0.000 0.752 71 N CB 0.088 38.631 38.487 0.094 0.000 1.863 71 N HN 0.761 nan 8.380 nan 0.000 0.636 72 G N -0.335 108.519 108.800 0.091 0.000 2.598 72 G HA2 -0.321 3.595 3.960 -0.074 0.000 0.269 72 G HA3 -0.321 3.595 3.960 -0.074 0.000 0.269 72 G C 0.731 175.642 174.900 0.017 0.000 1.289 72 G CA 0.667 45.797 45.100 0.050 0.000 0.926 72 G HN 0.702 nan 8.290 nan 0.000 0.567 73 M N -0.618 118.969 119.600 -0.022 0.000 2.149 73 M HA -0.126 4.309 4.480 -0.074 0.000 0.261 73 M C 2.789 179.055 176.300 -0.056 0.000 1.064 73 M CA 2.068 57.333 55.300 -0.057 0.000 1.102 73 M CB -0.584 31.966 32.600 -0.083 0.000 1.369 73 M HN 0.385 nan 8.290 nan 0.000 0.408 74 V N 0.435 120.335 119.914 -0.024 0.000 2.287 74 V HA -0.287 3.789 4.120 -0.074 0.000 0.248 74 V C 2.362 178.381 176.094 -0.125 0.000 1.053 74 V CA 2.044 64.266 62.300 -0.130 0.000 1.027 74 V CB -0.731 30.996 31.823 -0.159 0.000 0.646 74 V HN 0.391 nan 8.190 nan 0.000 0.447 75 K N 0.323 120.730 120.400 0.012 0.000 2.063 75 K HA -0.187 4.089 4.320 -0.074 0.000 0.208 75 K C 2.079 178.666 176.600 -0.022 0.000 1.048 75 K CA 1.496 57.800 56.287 0.029 0.000 0.928 75 K CB -0.355 32.204 32.500 0.099 0.000 0.713 75 K HN 0.413 nan 8.250 nan 0.000 0.442 76 E N 0.480 120.663 120.200 -0.028 0.000 2.085 76 E HA -0.192 4.113 4.350 -0.074 0.000 0.194 76 E C 2.089 178.664 176.600 -0.042 0.000 0.994 76 E CA 1.278 57.658 56.400 -0.034 0.000 0.801 76 E CB -0.271 29.401 29.700 -0.047 0.000 0.743 76 E HN 0.370 nan 8.360 nan 0.000 0.453 77 L N 0.308 121.483 121.223 -0.079 0.000 2.056 77 L HA -0.129 4.166 4.340 -0.074 0.000 0.207 77 L C 2.601 179.457 176.870 -0.023 0.000 1.078 77 L CA 0.784 55.574 54.840 -0.083 0.000 0.749 77 L CB -0.401 41.557 42.059 -0.167 0.000 0.901 77 L HN 0.072 nan 8.230 nan 0.000 0.433 78 I N 0.094 120.611 120.570 -0.088 0.000 2.208 78 I HA -0.308 3.817 4.170 -0.074 0.000 0.245 78 I C 1.551 177.617 176.117 -0.085 0.000 1.097 78 I CA 1.299 62.543 61.300 -0.093 0.000 1.363 78 I CB -0.325 37.589 38.000 -0.145 0.000 1.051 78 I HN 0.277 nan 8.210 nan 0.000 0.413 79 D N -0.733 119.631 120.400 -0.060 0.000 2.349 79 D HA -0.061 4.535 4.640 -0.074 0.000 0.224 79 D C 0.255 176.540 176.300 -0.026 0.000 1.029 79 D CA 0.474 54.418 54.000 -0.093 0.000 0.879 79 D CB -0.151 40.624 40.800 -0.041 0.000 0.906 79 D HN 0.277 nan 8.370 nan 0.000 0.528 80 H N -0.930 118.105 119.070 -0.058 0.000 2.899 80 H HA -0.146 4.365 4.556 -0.075 0.000 0.282 80 H C 1.073 176.371 175.328 -0.050 0.000 1.198 80 H CA 0.286 56.300 56.048 -0.055 0.000 1.140 80 H CB -1.450 28.287 29.762 -0.041 0.000 1.317 80 H HN 0.179 nan 8.280 nan 0.000 0.375 81 R N -0.655 119.881 120.500 0.059 0.000 2.317 81 R HA 0.577 4.873 4.340 -0.074 0.000 0.208 81 R C 0.587 176.876 176.300 -0.017 0.000 0.914 81 R CA 0.835 56.944 56.100 0.014 0.000 1.060 81 R CB 0.828 31.128 30.300 0.001 0.000 1.015 81 R HN 0.331 nan 8.270 nan 0.000 0.498 82 A N -0.053 122.746 122.820 -0.035 0.000 2.589 82 A HA 0.342 4.617 4.320 -0.074 0.000 0.296 82 A C -0.470 177.045 177.584 -0.114 0.000 1.062 82 A CA -0.742 51.248 52.037 -0.078 0.000 0.686 82 A CB 1.399 20.345 19.000 -0.089 0.000 1.282 82 A HN -0.050 nan 8.150 nan 0.000 0.404 83 D N 0.313 120.614 120.400 -0.164 0.000 2.262 83 D HA 0.182 4.777 4.640 -0.074 0.000 0.212 83 D C 0.193 176.343 176.300 -0.251 0.000 0.964 83 D CA 1.230 55.095 54.000 -0.226 0.000 0.875 83 D CB 0.353 40.964 40.800 -0.316 0.000 0.996 83 D HN 0.461 nan 8.370 nan 0.000 0.497 84 L N -0.060 121.013 121.223 -0.250 0.000 2.393 84 L HA 0.608 4.903 4.340 -0.074 0.000 0.260 84 L C -0.976 175.789 176.870 -0.176 0.000 1.002 84 L CA -1.083 53.618 54.840 -0.230 0.000 0.818 84 L CB 2.468 44.352 42.059 -0.293 0.000 1.369 84 L HN -0.246 nan 8.230 nan 0.000 0.412 85 A N 1.874 124.606 122.820 -0.147 0.000 2.291 85 A HA 0.747 5.022 4.320 -0.074 0.000 0.311 85 A C -0.924 176.625 177.584 -0.057 0.000 1.224 85 A CA -0.449 51.521 52.037 -0.111 0.000 0.821 85 A CB 1.209 20.145 19.000 -0.106 0.000 1.172 85 A HN 0.357 nan 8.150 nan 0.000 0.494 86 V N 2.212 122.080 119.914 -0.077 0.000 2.325 86 V HA 0.770 4.845 4.120 -0.074 0.000 0.280 86 V C 0.265 176.332 176.094 -0.045 0.000 1.016 86 V CA 0.479 62.749 62.300 -0.051 0.000 0.818 86 V CB 0.424 32.166 31.823 -0.136 0.000 1.019 86 V HN 1.462 nan 8.190 nan 0.000 0.434 87 A N 6.484 129.335 122.820 0.051 0.000 2.540 87 A HA 0.846 5.121 4.320 -0.074 0.000 0.291 87 A C -3.080 174.459 177.584 -0.075 0.000 1.083 87 A CA -1.010 51.009 52.037 -0.031 0.000 0.650 87 A CB 1.633 20.585 19.000 -0.081 0.000 1.292 87 A HN 0.416 nan 8.150 nan 0.000 0.435 88 P HA 0.315 nan 4.420 nan 0.000 0.237 88 P C -0.946 175.804 177.300 -0.918 0.000 1.788 88 P CA 0.258 62.534 63.100 -1.373 0.000 1.061 88 P CB -0.320 30.332 31.700 -1.747 0.000 1.967 89 L N 2.557 123.565 121.223 -0.358 0.000 2.280 89 L HA 0.387 4.682 4.340 -0.074 0.000 0.287 89 L C -0.046 176.898 176.870 0.123 0.000 1.023 89 L CA -0.074 54.790 54.840 0.040 0.000 0.819 89 L CB 1.246 43.447 42.059 0.236 0.000 1.212 89 L HN -0.046 nan 8.230 nan 0.000 0.420 90 T N 6.186 120.797 114.554 0.095 0.000 2.870 90 T HA 0.368 4.673 4.350 -0.074 0.000 0.300 90 T C 0.523 175.071 174.700 -0.253 0.000 0.989 90 T CA 0.030 62.144 62.100 0.022 0.000 1.139 90 T CB 0.154 69.023 68.868 0.002 0.000 0.920 90 T HN 0.417 nan 8.240 nan 0.000 0.537 91 I N 4.453 124.704 120.570 -0.532 0.000 2.505 91 I HA 0.206 4.331 4.170 -0.074 0.000 0.287 91 I C 1.070 176.909 176.117 -0.464 0.000 1.104 91 I CA -0.009 60.675 61.300 -1.026 0.000 1.387 91 I CB 0.027 37.550 38.000 -0.796 0.000 1.404 91 I HN 0.706 nan 8.210 nan 0.000 0.528 92 T N 1.824 116.189 114.554 -0.314 0.000 2.896 92 T HA 0.242 4.547 4.350 -0.074 0.000 0.297 92 T C 0.568 175.312 174.700 0.074 0.000 1.108 92 T CA -0.710 61.367 62.100 -0.039 0.000 1.004 92 T CB 1.373 70.276 68.868 0.058 0.000 1.159 92 T HN 0.505 nan 8.240 nan 0.000 0.499 93 Y N 2.332 122.638 120.300 0.011 0.000 2.114 93 Y HA -0.140 4.364 4.550 -0.076 0.000 0.282 93 Y C 2.103 178.064 175.900 0.101 0.000 1.165 93 Y CA 2.058 60.185 58.100 0.044 0.000 1.148 93 Y CB -0.735 37.743 38.460 0.031 0.000 0.972 93 Y HN 0.471 nan 8.280 nan 0.000 0.504 94 V N 0.941 120.968 119.914 0.188 0.000 2.343 94 V HA -0.320 3.755 4.120 -0.074 0.000 0.247 94 V C 2.423 178.636 176.094 0.200 0.000 1.051 94 V CA 2.394 64.798 62.300 0.174 0.000 1.036 94 V CB -0.596 31.418 31.823 0.319 0.000 0.654 94 V HN 0.382 nan 8.190 nan 0.000 0.451 95 R N -0.276 120.357 120.500 0.222 0.000 2.092 95 R HA -0.102 4.193 4.340 -0.074 0.000 0.231 95 R C 2.169 178.512 176.300 0.071 0.000 1.119 95 R CA 1.058 57.228 56.100 0.117 0.000 0.970 95 R CB -0.250 30.243 30.300 0.321 0.000 0.864 95 R HN 0.524 nan 8.270 nan 0.000 0.440 96 E N 0.598 120.874 120.200 0.126 0.000 2.409 96 E HA -0.133 4.172 4.350 -0.074 0.000 0.198 96 E C 1.319 177.883 176.600 -0.060 0.000 1.024 96 E CA 0.679 57.126 56.400 0.078 0.000 0.861 96 E CB 0.182 29.922 29.700 0.067 0.000 0.788 96 E HN 0.167 nan 8.360 nan 0.000 0.521 97 K N 0.245 120.576 120.400 -0.114 0.000 2.296 97 K HA -0.031 4.244 4.320 -0.074 0.000 0.200 97 K C 2.028 178.570 176.600 -0.097 0.000 1.048 97 K CA 0.657 56.876 56.287 -0.113 0.000 0.966 97 K CB 0.209 32.652 32.500 -0.095 0.000 0.754 97 K HN 0.200 nan 8.250 nan 0.000 0.466 98 V N -2.242 117.570 119.914 -0.171 0.000 3.562 98 V HA 0.342 4.418 4.120 -0.074 0.000 0.270 98 V C 0.800 176.724 176.094 -0.282 0.000 1.418 98 V CA -0.391 61.754 62.300 -0.259 0.000 1.033 98 V CB -0.287 31.246 31.823 -0.484 0.000 0.820 98 V HN 0.108 nan 8.190 nan 0.000 0.441 99 I N -2.681 117.719 120.570 -0.283 0.000 3.174 99 I HA 0.794 4.919 4.170 -0.074 0.000 0.313 99 I C -1.469 174.500 176.117 -0.246 0.000 1.155 99 I CA -0.786 60.330 61.300 -0.306 0.000 0.977 99 I CB 2.199 39.921 38.000 -0.463 0.000 1.248 99 I HN -0.183 nan 8.210 nan 0.000 0.453 100 D N 1.270 121.515 120.400 -0.257 0.000 2.326 100 D HA 0.655 5.251 4.640 -0.074 0.000 0.248 100 D C -1.375 174.760 176.300 -0.274 0.000 1.001 100 D CA 0.135 54.054 54.000 -0.136 0.000 0.961 100 D CB 1.983 42.742 40.800 -0.068 0.000 1.183 100 D HN 0.384 nan 8.370 nan 0.000 0.502 101 F N -0.117 119.825 119.950 -0.013 0.000 2.588 101 F HA 0.240 4.727 4.527 -0.066 0.000 0.310 101 F C 0.732 176.550 175.800 0.030 0.000 1.082 101 F CA -0.904 57.102 58.000 0.011 0.000 0.929 101 F CB 1.656 40.662 39.000 0.010 0.000 1.254 101 F HN 0.161 nan 8.300 nan 0.000 0.455 102 S N 1.701 117.560 115.700 0.265 0.000 2.596 102 S HA 0.339 4.764 4.470 -0.074 0.000 0.260 102 S C -0.089 174.625 174.600 0.189 0.000 1.336 102 S CA -0.891 57.429 58.200 0.200 0.000 0.993 102 S CB 0.585 63.911 63.200 0.211 0.000 0.923 102 S HN 0.581 nan 8.310 nan 0.000 0.567 103 K N 1.359 121.838 120.400 0.132 0.000 2.286 103 K HA 0.227 4.503 4.320 -0.074 0.000 0.256 103 K C -2.336 174.320 176.600 0.093 0.000 0.999 103 K CA -1.326 55.011 56.287 0.085 0.000 0.908 103 K CB -0.247 32.293 32.500 0.066 0.000 0.981 103 K HN 0.524 nan 8.250 nan 0.000 0.500 104 P HA 0.005 nan 4.420 nan 0.000 0.275 104 P C -0.213 177.102 177.300 0.025 0.000 1.227 104 P CA -0.046 63.016 63.100 -0.064 0.000 0.781 104 P CB 0.235 31.834 31.700 -0.169 0.000 0.906 105 F N 0.440 120.463 119.950 0.122 0.000 2.776 105 F HA 0.487 4.975 4.527 -0.065 0.000 0.300 105 F C 0.587 176.470 175.800 0.139 0.000 1.116 105 F CA -0.279 57.812 58.000 0.153 0.000 1.375 105 F CB 0.094 39.227 39.000 0.221 0.000 1.109 105 F HN 0.099 nan 8.300 nan 0.000 0.585 106 M N 0.692 120.133 119.600 -0.265 0.000 2.365 106 M HA 0.455 4.890 4.480 -0.074 0.000 0.287 106 M C -1.718 174.361 176.300 -0.369 0.000 1.154 106 M CA -0.231 54.943 55.300 -0.210 0.000 0.941 106 M CB 2.276 34.793 32.600 -0.138 0.000 1.704 106 M HN -0.079 nan 8.290 nan 0.000 0.479 107 T N 5.636 120.018 114.554 -0.288 0.000 2.824 107 T HA 0.786 5.092 4.350 -0.074 0.000 0.282 107 T C -0.829 173.690 174.700 -0.302 0.000 0.993 107 T CA -0.648 61.274 62.100 -0.297 0.000 0.967 107 T CB 1.072 69.826 68.868 -0.189 0.000 0.960 107 T HN 0.645 nan 8.240 nan 0.000 0.441 108 L N 0.320 121.336 121.223 -0.345 0.000 2.389 108 L HA 1.110 5.405 4.340 -0.074 0.000 0.249 108 L C -0.315 176.407 176.870 -0.248 0.000 1.083 108 L CA -1.196 53.469 54.840 -0.292 0.000 0.876 108 L CB 1.756 43.595 42.059 -0.367 0.000 1.489 108 L HN 0.778 nan 8.230 nan 0.000 0.412 109 G N -0.123 108.553 108.800 -0.207 0.000 2.632 109 G HA2 0.520 4.435 3.960 -0.074 0.000 0.292 109 G HA3 0.520 4.435 3.960 -0.074 0.000 0.292 109 G C -1.301 173.481 174.900 -0.197 0.000 1.465 109 G CA -0.942 44.025 45.100 -0.221 0.000 0.824 109 G HN 0.689 nan 8.290 nan 0.000 0.509 110 I N 1.264 121.673 120.570 -0.268 0.000 2.775 110 I HA 0.313 4.438 4.170 -0.074 0.000 0.290 110 I C 0.945 176.973 176.117 -0.149 0.000 1.203 110 I CA 0.780 61.953 61.300 -0.211 0.000 1.433 110 I CB 1.192 38.984 38.000 -0.346 0.000 1.354 110 I HN 0.449 nan 8.210 nan 0.000 0.579 111 S N 5.711 121.376 115.700 -0.060 0.000 2.903 111 S HA 0.704 5.130 4.470 -0.074 0.000 0.314 111 S C -0.887 173.717 174.600 0.006 0.000 1.177 111 S CA -0.707 57.474 58.200 -0.032 0.000 0.859 111 S CB 1.180 64.367 63.200 -0.022 0.000 1.265 111 S HN 0.392 nan 8.310 nan 0.000 0.584 112 I N 2.236 122.812 120.570 0.010 0.000 2.433 112 I HA 0.493 4.618 4.170 -0.074 0.000 0.292 112 I C -1.197 174.955 176.117 0.058 0.000 1.001 112 I CA -0.762 60.547 61.300 0.015 0.000 1.119 112 I CB 1.812 39.791 38.000 -0.035 0.000 1.289 112 I HN 0.392 nan 8.210 nan 0.000 0.438 113 L N 8.047 129.324 121.223 0.090 0.000 2.287 113 L HA 0.587 4.882 4.340 -0.074 0.000 0.287 113 L C -1.397 175.601 176.870 0.214 0.000 1.022 113 L CA -0.016 54.904 54.840 0.133 0.000 0.814 113 L CB 0.801 42.939 42.059 0.132 0.000 1.217 113 L HN 0.540 nan 8.230 nan 0.000 0.420 114 Y N 3.209 123.526 120.300 0.029 0.000 2.725 114 Y HA 0.589 5.093 4.550 -0.076 0.000 0.333 114 Y C -0.518 175.401 175.900 0.033 0.000 1.242 114 Y CA -1.191 56.926 58.100 0.028 0.000 1.059 114 Y CB 1.106 39.566 38.460 -0.000 0.000 1.306 114 Y HN 0.573 nan 8.280 nan 0.000 0.454 115 R N 2.275 122.445 120.500 -0.551 0.000 2.738 115 R HA 0.279 4.575 4.340 -0.074 0.000 0.268 115 R C -0.633 175.618 176.300 -0.082 0.000 1.062 115 R CA -0.114 55.790 56.100 -0.326 0.000 1.158 115 R CB 0.260 30.288 30.300 -0.453 0.000 1.046 115 R HN 0.527 nan 8.270 nan 0.000 0.493 116 K N -0.018 120.361 120.400 -0.035 0.000 2.102 116 K HA 0.354 4.630 4.320 -0.074 0.000 0.244 116 K C 0.809 177.421 176.600 0.020 0.000 1.021 116 K CA 0.259 56.557 56.287 0.019 0.000 0.913 116 K CB 0.742 33.249 32.500 0.012 0.000 1.062 116 K HN 0.714 nan 8.250 nan 0.000 0.485 117 G N 0.414 109.237 108.800 0.038 0.000 2.179 117 G HA2 -0.281 3.634 3.960 -0.074 0.000 0.260 117 G HA3 -0.281 3.634 3.960 -0.074 0.000 0.260 117 G C 0.205 175.139 174.900 0.056 0.000 0.977 117 G CA 0.762 45.883 45.100 0.036 0.000 0.641 117 G HN 0.722 nan 8.290 nan 0.000 0.533 118 T N -1.477 113.136 114.554 0.098 0.000 2.907 118 T HA 0.678 4.984 4.350 -0.074 0.000 0.284 118 T C -0.677 174.076 174.700 0.088 0.000 1.004 118 T CA -0.992 61.185 62.100 0.128 0.000 1.063 118 T CB 2.337 71.375 68.868 0.284 0.000 0.992 118 T HN -0.002 nan 8.240 nan 0.000 0.483 119 P HA 0.082 nan 4.420 nan 0.000 0.236 119 P C 0.194 177.494 177.300 0.001 0.000 1.172 119 P CA 0.011 63.125 63.100 0.024 0.000 0.759 119 P CB -0.067 31.642 31.700 0.015 0.000 0.843 120 I N 1.410 121.977 120.570 -0.004 0.000 2.533 120 I HA 0.007 4.132 4.170 -0.074 0.000 0.284 120 I C 1.065 177.151 176.117 -0.051 0.000 1.109 120 I CA 0.696 61.950 61.300 -0.077 0.000 1.412 120 I CB 0.351 38.224 38.000 -0.212 0.000 1.396 120 I HN -0.091 nan 8.210 nan 0.000 0.543 121 D N 3.002 123.364 120.400 -0.064 0.000 2.525 121 D HA 0.114 4.709 4.640 -0.074 0.000 0.231 121 D C -0.052 176.219 176.300 -0.047 0.000 1.216 121 D CA 0.205 54.182 54.000 -0.039 0.000 0.813 121 D CB 0.765 41.551 40.800 -0.024 0.000 1.108 121 D HN 0.646 nan 8.370 nan 0.000 0.524 122 S N -1.966 113.688 115.700 -0.077 0.000 2.656 122 S HA 0.564 4.989 4.470 -0.074 0.000 0.265 122 S C 0.914 175.456 174.600 -0.097 0.000 1.132 122 S CA -0.290 57.872 58.200 -0.063 0.000 0.819 122 S CB 0.585 63.765 63.200 -0.034 0.000 1.119 122 S HN -0.064 nan 8.310 nan 0.000 0.476 123 A N 0.724 123.520 122.820 -0.041 0.000 1.933 123 A HA -0.012 4.263 4.320 -0.074 0.000 0.218 123 A C 1.536 179.075 177.584 -0.074 0.000 1.175 123 A CA 2.204 54.221 52.037 -0.033 0.000 0.628 123 A CB -1.400 17.710 19.000 0.184 0.000 0.814 123 A HN 0.809 nan 8.150 nan 0.000 0.444 124 D N 0.397 120.774 120.400 -0.038 0.000 2.149 124 D HA -0.128 4.467 4.640 -0.074 0.000 0.198 124 D C 1.287 177.523 176.300 -0.107 0.000 0.990 124 D CA 1.442 55.405 54.000 -0.061 0.000 0.839 124 D CB -0.317 40.455 40.800 -0.046 0.000 0.948 124 D HN 0.398 nan 8.370 nan 0.000 0.460 125 D N -0.320 120.005 120.400 -0.125 0.000 2.178 125 D HA -0.080 4.515 4.640 -0.074 0.000 0.201 125 D C 2.229 178.397 176.300 -0.220 0.000 0.980 125 D CA 0.433 54.345 54.000 -0.146 0.000 0.842 125 D CB -0.140 40.577 40.800 -0.139 0.000 0.948 125 D HN 0.265 nan 8.370 nan 0.000 0.472 126 L N 0.462 121.485 121.223 -0.333 0.000 2.049 126 L HA -0.024 4.271 4.340 -0.074 0.000 0.203 126 L C 2.587 179.130 176.870 -0.545 0.000 1.074 126 L CA 0.890 55.394 54.840 -0.559 0.000 0.749 126 L CB -0.541 40.968 42.059 -0.916 0.000 0.907 126 L HN -0.045 nan 8.230 nan 0.000 0.439 127 A N 1.583 124.151 122.820 -0.421 0.000 1.903 127 A HA -0.266 4.009 4.320 -0.074 0.000 0.219 127 A C 2.099 179.633 177.584 -0.084 0.000 1.191 127 A CA 2.369 54.299 52.037 -0.180 0.000 0.638 127 A CB -0.676 18.296 19.000 -0.047 0.000 0.823 127 A HN 0.567 nan 8.150 nan 0.000 0.451 128 K N -0.323 120.025 120.400 -0.087 0.000 2.569 128 K HA 0.026 4.301 4.320 -0.074 0.000 0.193 128 K C 0.037 176.611 176.600 -0.043 0.000 1.026 128 K CA 0.570 56.829 56.287 -0.046 0.000 1.093 128 K CB -0.219 32.257 32.500 -0.041 0.000 0.849 128 K HN 0.676 nan 8.250 nan 0.000 0.509 129 Q N -1.353 118.406 119.800 -0.068 0.000 2.501 129 Q HA 0.372 4.667 4.340 -0.074 0.000 0.288 129 Q C -0.373 175.598 176.000 -0.048 0.000 1.051 129 Q CA -0.932 54.845 55.803 -0.043 0.000 0.788 129 Q CB 1.657 30.365 28.738 -0.050 0.000 1.469 129 Q HN -0.048 nan 8.270 nan 0.000 0.416 130 T N -0.632 113.931 114.554 0.016 0.000 3.058 130 T HA 0.191 4.496 4.350 -0.074 0.000 0.278 130 T C 0.627 175.403 174.700 0.126 0.000 0.974 130 T CA -0.364 61.790 62.100 0.090 0.000 0.893 130 T CB 0.216 69.209 68.868 0.208 0.000 1.138 130 T HN 0.420 nan 8.240 nan 0.000 0.529 131 K N 1.544 121.991 120.400 0.079 0.000 2.097 131 K HA 0.180 4.455 4.320 -0.074 0.000 0.205 131 K C 0.793 177.464 176.600 0.118 0.000 1.050 131 K CA 0.727 57.067 56.287 0.090 0.000 0.938 131 K CB 0.001 32.539 32.500 0.064 0.000 0.718 131 K HN 0.412 nan 8.250 nan 0.000 0.442 132 I N 2.870 123.501 120.570 0.103 0.000 2.304 132 I HA 0.063 4.189 4.170 -0.074 0.000 0.291 132 I C 0.315 176.545 176.117 0.188 0.000 1.018 132 I CA -0.521 60.864 61.300 0.141 0.000 1.260 132 I CB 1.043 39.072 38.000 0.049 0.000 1.390 132 I HN -0.100 nan 8.210 nan 0.000 0.475 133 E N 6.525 126.882 120.200 0.262 0.000 2.354 133 E HA 0.239 4.544 4.350 -0.074 0.000 0.269 133 E C -1.210 175.484 176.600 0.155 0.000 1.036 133 E CA 0.016 56.609 56.400 0.322 0.000 0.876 133 E CB 1.371 31.334 29.700 0.438 0.000 1.009 133 E HN 0.493 nan 8.360 nan 0.000 0.416 134 Y N -1.114 119.201 120.300 0.025 0.000 2.513 134 Y HA 0.725 5.231 4.550 -0.072 0.000 0.340 134 Y C -0.067 175.789 175.900 -0.074 0.000 1.055 134 Y CA -0.884 57.008 58.100 -0.347 0.000 1.020 134 Y CB 1.473 39.726 38.460 -0.344 0.000 1.301 134 Y HN 0.537 nan 8.280 nan 0.000 0.453 135 G N 0.475 109.239 108.800 -0.061 0.000 2.588 135 G HA2 0.824 4.739 3.960 -0.074 0.000 0.281 135 G HA3 0.824 4.739 3.960 -0.074 0.000 0.281 135 G C -1.844 173.136 174.900 0.134 0.000 1.223 135 G CA -0.421 44.745 45.100 0.111 0.000 0.871 135 G HN 1.449 nan 8.290 nan 0.000 0.492 136 A N -1.568 121.370 122.820 0.197 0.000 2.581 136 A HA 0.739 5.015 4.320 -0.074 0.000 0.290 136 A C -0.826 176.872 177.584 0.190 0.000 1.119 136 A CA -0.378 51.772 52.037 0.188 0.000 0.670 136 A CB 0.936 20.041 19.000 0.174 0.000 1.280 136 A HN 1.556 nan 8.150 nan 0.000 0.425 137 V N 1.687 121.698 119.914 0.162 0.000 2.599 137 V HA 0.109 4.185 4.120 -0.074 0.000 0.300 137 V C 1.177 177.350 176.094 0.132 0.000 1.034 137 V CA 0.302 62.682 62.300 0.132 0.000 1.115 137 V CB 0.397 32.286 31.823 0.110 0.000 0.934 137 V HN 0.848 nan 8.190 nan 0.000 0.485 138 R N 4.558 125.128 120.500 0.116 0.000 2.458 138 R HA 0.025 4.321 4.340 -0.074 0.000 0.303 138 R C 0.234 176.598 176.300 0.106 0.000 1.013 138 R CA 0.227 56.399 56.100 0.119 0.000 1.026 138 R CB -0.177 30.178 30.300 0.091 0.000 0.948 138 R HN 0.896 nan 8.270 nan 0.000 0.417 139 D N 1.358 121.829 120.400 0.118 0.000 3.041 139 D HA -0.144 4.451 4.640 -0.074 0.000 0.220 139 D C 0.166 176.508 176.300 0.071 0.000 1.157 139 D CA 1.548 55.601 54.000 0.087 0.000 0.876 139 D CB -1.313 39.530 40.800 0.072 0.000 1.107 139 D HN 0.766 nan 8.370 nan 0.000 0.422 140 G N -0.895 107.954 108.800 0.082 0.000 2.537 140 G HA2 0.417 4.333 3.960 -0.074 0.000 0.297 140 G HA3 0.417 4.333 3.960 -0.074 0.000 0.297 140 G C 1.172 176.108 174.900 0.059 0.000 1.310 140 G CA 0.325 45.465 45.100 0.066 0.000 1.027 140 G HN 0.058 nan 8.290 nan 0.000 0.505 141 S N -0.805 114.920 115.700 0.041 0.000 2.368 141 S HA -0.139 4.286 4.470 -0.074 0.000 0.225 141 S C 2.564 177.211 174.600 0.078 0.000 1.030 141 S CA 1.933 60.154 58.200 0.035 0.000 0.999 141 S CB -0.388 62.812 63.200 0.000 0.000 0.844 141 S HN 0.621 nan 8.310 nan 0.000 0.459 142 T N 2.352 116.967 114.554 0.102 0.000 2.777 142 T HA -0.013 4.292 4.350 -0.074 0.000 0.266 142 T C 1.779 176.665 174.700 0.310 0.000 1.040 142 T CA 1.156 63.367 62.100 0.185 0.000 1.141 142 T CB -0.292 68.677 68.868 0.169 0.000 0.868 142 T HN 0.307 nan 8.240 nan 0.000 0.444 143 M N 0.941 120.671 119.600 0.217 0.000 2.086 143 M HA -0.163 4.272 4.480 -0.074 0.000 0.261 143 M C 2.240 178.538 176.300 -0.003 0.000 1.067 143 M CA 1.591 57.009 55.300 0.197 0.000 1.116 143 M CB -0.550 32.161 32.600 0.184 0.000 1.348 143 M HN 0.199 nan 8.290 nan 0.000 0.407 144 T N 0.757 115.306 114.554 -0.008 0.000 2.684 144 T HA -0.212 4.093 4.350 -0.074 0.000 0.267 144 T C 1.317 175.937 174.700 -0.132 0.000 1.036 144 T CA 1.876 63.913 62.100 -0.105 0.000 1.148 144 T CB -0.671 68.177 68.868 -0.034 0.000 0.863 144 T HN 0.524 nan 8.240 nan 0.000 0.436 145 F N 1.316 121.179 119.950 -0.146 0.000 2.043 145 F HA -0.177 4.317 4.527 -0.056 0.000 0.297 145 F C 1.817 177.442 175.800 -0.293 0.000 1.121 145 F CA 1.402 59.269 58.000 -0.221 0.000 1.199 145 F CB -0.696 38.143 39.000 -0.269 0.000 0.968 145 F HN 0.115 nan 8.300 nan 0.000 0.478 146 F N 0.769 120.616 119.950 -0.171 0.000 2.161 146 F HA -0.191 4.291 4.527 -0.074 0.000 0.300 146 F C 2.541 177.954 175.800 -0.646 0.000 1.089 146 F CA 1.839 59.692 58.000 -0.245 0.000 1.282 146 F CB -0.651 38.438 39.000 0.149 0.000 1.010 146 F HN -0.054 nan 8.300 nan 0.000 0.485 147 K N 1.199 121.027 120.400 -0.954 0.000 2.155 147 K HA -0.120 4.155 4.320 -0.074 0.000 0.203 147 K C 1.311 177.513 176.600 -0.663 0.000 1.052 147 K CA 1.297 56.690 56.287 -1.490 0.000 0.948 147 K CB -0.085 31.512 32.500 -1.506 0.000 0.728 147 K HN 0.275 nan 8.250 nan 0.000 0.448 148 K N 0.502 120.608 120.400 -0.491 0.000 2.374 148 K HA 0.075 4.351 4.320 -0.074 0.000 0.196 148 K C 0.702 177.100 176.600 -0.337 0.000 1.023 148 K CA -0.196 55.893 56.287 -0.330 0.000 1.103 148 K CB 0.609 32.957 32.500 -0.253 0.000 0.848 148 K HN -0.081 nan 8.250 nan 0.000 0.528 149 S N 1.361 116.781 115.700 -0.466 0.000 2.572 149 S HA 0.079 4.504 4.470 -0.074 0.000 0.279 149 S C 0.577 175.063 174.600 -0.191 0.000 1.341 149 S CA -0.056 57.882 58.200 -0.437 0.000 1.043 149 S CB 0.628 63.453 63.200 -0.626 0.000 0.887 149 S HN 0.170 nan 8.310 nan 0.000 0.516 150 K N 2.947 123.263 120.400 -0.141 0.000 2.413 150 K HA 0.321 4.596 4.320 -0.074 0.000 0.204 150 K C -0.433 176.132 176.600 -0.058 0.000 1.041 150 K CA -0.053 56.190 56.287 -0.073 0.000 1.082 150 K CB 0.321 32.780 32.500 -0.068 0.000 0.871 150 K HN 0.573 nan 8.250 nan 0.000 0.535 151 I N 1.440 121.970 120.570 -0.066 0.000 2.396 151 I HA -0.067 4.058 4.170 -0.074 0.000 0.289 151 I C 1.796 177.837 176.117 -0.127 0.000 1.056 151 I CA -0.020 61.215 61.300 -0.110 0.000 1.365 151 I CB 1.430 39.340 38.000 -0.150 0.000 1.407 151 I HN 0.138 nan 8.210 nan 0.000 0.509 152 S N 4.270 119.903 115.700 -0.113 0.000 2.422 152 S HA -0.358 4.067 4.470 -0.074 0.000 0.248 152 S C 2.146 176.706 174.600 -0.066 0.000 1.069 152 S CA 2.920 61.076 58.200 -0.073 0.000 1.214 152 S CB -0.311 62.844 63.200 -0.075 0.000 1.122 152 S HN 0.879 nan 8.310 nan 0.000 0.432 153 T N -0.558 113.890 114.554 -0.177 0.000 2.759 153 T HA -0.105 4.201 4.350 -0.074 0.000 0.269 153 T C 1.547 176.300 174.700 0.088 0.000 1.042 153 T CA 1.803 63.831 62.100 -0.119 0.000 1.140 153 T CB -0.594 68.141 68.868 -0.221 0.000 0.864 153 T HN 0.724 nan 8.240 nan 0.000 0.455 154 Y N 0.691 121.100 120.300 0.181 0.000 2.457 154 Y HA 0.140 4.644 4.550 -0.077 0.000 0.292 154 Y C 2.627 178.748 175.900 0.369 0.000 1.125 154 Y CA 0.476 58.771 58.100 0.325 0.000 1.254 154 Y CB -0.016 38.477 38.460 0.054 0.000 1.012 154 Y HN 0.350 nan 8.280 nan 0.000 0.555 155 E N 0.788 121.180 120.200 0.320 0.000 2.152 155 E HA -0.176 4.130 4.350 -0.074 0.000 0.192 155 E C 1.969 178.764 176.600 0.324 0.000 0.983 155 E CA 0.730 57.312 56.400 0.303 0.000 0.818 155 E CB 0.008 29.807 29.700 0.165 0.000 0.758 155 E HN 0.350 nan 8.360 nan 0.000 0.467 156 K N 0.764 121.321 120.400 0.262 0.000 2.062 156 K HA -0.083 4.192 4.320 -0.074 0.000 0.205 156 K C 2.092 178.881 176.600 0.313 0.000 1.051 156 K CA 0.999 57.422 56.287 0.227 0.000 0.941 156 K CB 0.074 32.666 32.500 0.154 0.000 0.719 156 K HN 0.037 nan 8.250 nan 0.000 0.440 157 M N -0.359 119.490 119.600 0.414 0.000 2.175 157 M HA -0.177 4.258 4.480 -0.074 0.000 0.264 157 M C 2.037 178.610 176.300 0.455 0.000 1.063 157 M CA 1.396 56.994 55.300 0.497 0.000 1.119 157 M CB -0.365 32.533 32.600 0.496 0.000 1.377 157 M HN 0.418 nan 8.290 nan 0.000 0.415 158 W N 1.225 122.709 121.300 0.306 0.000 2.379 158 W HA -0.156 4.460 4.660 -0.074 0.000 0.307 158 W C 2.248 178.855 176.519 0.148 0.000 1.200 158 W CA 1.436 58.911 57.345 0.218 0.000 1.297 158 W CB -0.152 29.460 29.460 0.253 0.000 1.140 158 W HN 0.212 nan 8.180 nan 0.000 0.507 159 A N 0.730 123.566 122.820 0.027 0.000 1.892 159 A HA -0.299 3.976 4.320 -0.074 0.000 0.218 159 A C 1.881 179.363 177.584 -0.169 0.000 1.188 159 A CA 1.922 53.880 52.037 -0.131 0.000 0.631 159 A CB -1.646 17.378 19.000 0.039 0.000 0.822 159 A HN 0.500 nan 8.150 nan 0.000 0.447 160 F N 0.122 119.973 119.950 -0.164 0.000 2.075 160 F HA -0.174 4.309 4.527 -0.074 0.000 0.297 160 F C 2.353 177.948 175.800 -0.342 0.000 1.113 160 F CA 2.209 60.076 58.000 -0.221 0.000 1.218 160 F CB -0.261 38.623 39.000 -0.194 0.000 0.984 160 F HN 0.160 nan 8.300 nan 0.000 0.472 161 M N 0.109 119.600 119.600 -0.181 0.000 2.159 161 M HA -0.196 4.239 4.480 -0.074 0.000 0.263 161 M C 2.367 178.358 176.300 -0.515 0.000 1.063 161 M CA 1.983 57.103 55.300 -0.299 0.000 1.110 161 M CB -0.615 31.936 32.600 -0.081 0.000 1.374 161 M HN 0.381 nan 8.290 nan 0.000 0.411 162 S N -0.222 114.986 115.700 -0.821 0.000 2.377 162 S HA -0.081 4.344 4.470 -0.074 0.000 0.223 162 S C 1.993 176.306 174.600 -0.478 0.000 1.030 162 S CA 1.093 58.802 58.200 -0.818 0.000 0.970 162 S CB -0.718 61.731 63.200 -1.252 0.000 0.830 162 S HN 0.549 nan 8.310 nan 0.000 0.473 163 S N 1.756 117.189 115.700 -0.445 0.000 2.387 163 S HA 0.069 4.494 4.470 -0.074 0.000 0.226 163 S C 1.686 176.081 174.600 -0.342 0.000 1.026 163 S CA 0.750 58.754 58.200 -0.327 0.000 0.972 163 S CB -0.455 62.579 63.200 -0.276 0.000 0.814 163 S HN 0.428 nan 8.310 nan 0.000 0.477 164 R N 1.551 121.763 120.500 -0.480 0.000 2.721 164 R HA 0.326 4.622 4.340 -0.074 0.000 0.296 164 R C 1.844 177.946 176.300 -0.331 0.000 1.174 164 R CA -0.201 55.623 56.100 -0.461 0.000 1.129 164 R CB -0.826 29.004 30.300 -0.782 0.000 1.316 164 R HN 0.458 nan 8.270 nan 0.000 0.571 165 Q N 0.929 120.562 119.800 -0.279 0.000 1.978 165 Q HA -0.308 3.987 4.340 -0.074 0.000 0.211 165 Q C 0.970 176.899 176.000 -0.119 0.000 1.013 165 Q CA 2.386 58.073 55.803 -0.192 0.000 0.869 165 Q CB -0.079 28.558 28.738 -0.168 0.000 0.953 165 Q HN 0.603 nan 8.270 nan 0.000 0.415 166 Q N -0.282 119.456 119.800 -0.105 0.000 2.242 166 Q HA -0.186 4.109 4.340 -0.074 0.000 0.211 166 Q C 2.040 177.999 176.000 -0.068 0.000 0.992 166 Q CA 2.151 57.911 55.803 -0.072 0.000 0.889 166 Q CB -0.132 28.565 28.738 -0.069 0.000 0.913 166 Q HN 0.582 nan 8.270 nan 0.000 0.422 167 S N -1.231 114.416 115.700 -0.088 0.000 2.545 167 S HA 0.251 4.676 4.470 -0.074 0.000 0.232 167 S C 2.038 176.615 174.600 -0.038 0.000 1.070 167 S CA 0.170 58.327 58.200 -0.071 0.000 0.923 167 S CB 0.084 63.241 63.200 -0.072 0.000 0.806 167 S HN 0.308 nan 8.310 nan 0.000 0.506 168 A N 1.663 124.463 122.820 -0.033 0.000 1.968 168 A HA 0.385 4.660 4.320 -0.074 0.000 0.217 168 A C 1.000 178.679 177.584 0.159 0.000 1.169 168 A CA 0.462 52.561 52.037 0.103 0.000 0.638 168 A CB -0.609 18.367 19.000 -0.040 0.000 0.812 168 A HN 0.547 nan 8.150 nan 0.000 0.446 169 L N 1.466 122.726 121.223 0.061 0.000 2.265 169 L HA 0.408 4.704 4.340 -0.074 0.000 0.288 169 L C 0.073 176.980 176.870 0.062 0.000 1.058 169 L CA -0.868 54.029 54.840 0.095 0.000 0.809 169 L CB 1.371 43.480 42.059 0.083 0.000 1.179 169 L HN 0.243 nan 8.230 nan 0.000 0.429 170 V N 0.713 120.676 119.914 0.083 0.000 3.109 170 V HA 0.358 4.433 4.120 -0.074 0.000 0.317 170 V C 0.990 177.113 176.094 0.049 0.000 1.074 170 V CA -0.689 61.632 62.300 0.035 0.000 1.033 170 V CB 1.735 33.571 31.823 0.022 0.000 1.111 170 V HN 0.802 nan 8.190 nan 0.000 0.458 171 K N 1.386 121.804 120.400 0.030 0.000 2.103 171 K HA -0.022 4.253 4.320 -0.074 0.000 0.204 171 K C 0.386 177.016 176.600 0.051 0.000 1.052 171 K CA 1.652 57.961 56.287 0.037 0.000 0.945 171 K CB 0.025 32.539 32.500 0.024 0.000 0.722 171 K HN 1.074 nan 8.250 nan 0.000 0.443 172 N N -3.272 115.461 118.700 0.054 0.000 3.116 172 N HA 0.096 4.791 4.740 -0.074 0.000 0.244 172 N C -0.073 175.482 175.510 0.075 0.000 1.485 172 N CA -0.503 52.586 53.050 0.065 0.000 0.884 172 N CB 0.965 39.486 38.487 0.057 0.000 1.415 172 N HN -0.276 nan 8.380 nan 0.000 0.524 173 S N -0.323 115.427 115.700 0.083 0.000 2.359 173 S HA -0.193 4.233 4.470 -0.074 0.000 0.223 173 S C 0.699 175.352 174.600 0.088 0.000 1.039 173 S CA 1.767 60.024 58.200 0.096 0.000 1.042 173 S CB -0.644 62.614 63.200 0.097 0.000 0.915 173 S HN 0.670 nan 8.310 nan 0.000 0.439 174 D N 0.902 121.346 120.400 0.074 0.000 2.126 174 D HA -0.179 4.416 4.640 -0.074 0.000 0.190 174 D C 1.994 178.325 176.300 0.051 0.000 1.001 174 D CA 1.497 55.535 54.000 0.063 0.000 0.841 174 D CB -0.561 40.271 40.800 0.053 0.000 0.949 174 D HN 0.621 nan 8.370 nan 0.000 0.446 175 E N 0.270 120.494 120.200 0.040 0.000 2.058 175 E HA -0.143 4.162 4.350 -0.074 0.000 0.194 175 E C 2.212 178.819 176.600 0.011 0.000 0.997 175 E CA 1.494 57.904 56.400 0.016 0.000 0.801 175 E CB -0.413 29.291 29.700 0.005 0.000 0.746 175 E HN 0.262 nan 8.360 nan 0.000 0.450 176 G N 1.222 110.053 108.800 0.052 0.000 2.440 176 G HA2 -0.249 3.667 3.960 -0.074 0.000 0.218 176 G HA3 -0.249 3.667 3.960 -0.074 0.000 0.218 176 G C 1.606 176.586 174.900 0.134 0.000 1.154 176 G CA 1.050 46.214 45.100 0.106 0.000 0.767 176 G HN 0.296 nan 8.290 nan 0.000 0.552 177 I N 0.097 120.734 120.570 0.111 0.000 2.226 177 I HA -0.197 3.929 4.170 -0.074 0.000 0.245 177 I C 2.820 178.981 176.117 0.073 0.000 1.100 177 I CA 1.434 62.797 61.300 0.105 0.000 1.374 177 I CB -0.217 37.837 38.000 0.090 0.000 1.057 177 I HN 0.194 nan 8.210 nan 0.000 0.413 178 Q N 1.105 120.931 119.800 0.042 0.000 2.096 178 Q HA -0.190 4.106 4.340 -0.074 0.000 0.204 178 Q C 2.302 178.302 176.000 0.000 0.000 0.982 178 Q CA 1.656 57.469 55.803 0.016 0.000 0.850 178 Q CB -0.101 28.638 28.738 0.002 0.000 0.901 178 Q HN 0.210 nan 8.270 nan 0.000 0.422 179 R N -0.560 119.919 120.500 -0.035 0.000 2.105 179 R HA -0.077 4.218 4.340 -0.074 0.000 0.239 179 R C 2.196 178.520 176.300 0.040 0.000 1.135 179 R CA 1.341 57.373 56.100 -0.113 0.000 0.967 179 R CB -0.790 29.250 30.300 -0.433 0.000 0.861 179 R HN 0.261 nan 8.270 nan 0.000 0.442 180 V N 1.217 121.227 119.914 0.160 0.000 2.453 180 V HA -0.149 3.926 4.120 -0.074 0.000 0.247 180 V C 2.398 178.531 176.094 0.065 0.000 1.048 180 V CA 1.240 63.661 62.300 0.202 0.000 1.049 180 V CB -0.366 31.581 31.823 0.207 0.000 0.672 180 V HN 0.197 nan 8.190 nan 0.000 0.457 181 L N 0.541 121.789 121.223 0.041 0.000 2.291 181 L HA -0.092 4.204 4.340 -0.074 0.000 0.214 181 L C 2.382 179.253 176.870 0.001 0.000 1.120 181 L CA 1.857 56.702 54.840 0.009 0.000 0.799 181 L CB -0.542 41.524 42.059 0.012 0.000 0.925 181 L HN 0.604 nan 8.230 nan 0.000 0.446 182 T N -5.996 108.563 114.554 0.008 0.000 2.971 182 T HA 0.114 4.420 4.350 -0.074 0.000 0.252 182 T C 0.754 175.461 174.700 0.012 0.000 1.022 182 T CA 0.356 62.458 62.100 0.003 0.000 0.980 182 T CB 0.122 68.988 68.868 -0.004 0.000 1.044 182 T HN 0.271 nan 8.240 nan 0.000 0.501 183 T N -0.917 113.657 114.554 0.032 0.000 2.831 183 T HA 0.514 4.819 4.350 -0.074 0.000 0.287 183 T C -1.433 173.335 174.700 0.113 0.000 1.070 183 T CA -0.685 61.452 62.100 0.061 0.000 1.010 183 T CB 1.649 70.551 68.868 0.056 0.000 1.264 183 T HN -0.114 nan 8.240 nan 0.000 0.532 184 D N 0.746 121.236 120.400 0.150 0.000 2.508 184 D HA 0.285 4.881 4.640 -0.074 0.000 0.224 184 D C -1.383 175.133 176.300 0.359 0.000 1.171 184 D CA -0.036 54.091 54.000 0.212 0.000 1.006 184 D CB -0.924 39.984 40.800 0.181 0.000 1.073 184 D HN 0.529 nan 8.370 nan 0.000 0.513 185 Y N 1.261 121.702 120.300 0.236 0.000 2.534 185 Y HA 0.574 5.080 4.550 -0.073 0.000 0.345 185 Y C -1.573 174.559 175.900 0.387 0.000 1.031 185 Y CA -1.055 57.206 58.100 0.267 0.000 1.022 185 Y CB 1.668 40.224 38.460 0.161 0.000 1.292 185 Y HN 0.231 nan 8.280 nan 0.000 0.459 186 A N 5.238 127.936 122.820 -0.203 0.000 2.331 186 A HA 0.686 4.962 4.320 -0.074 0.000 0.320 186 A C -2.260 175.049 177.584 -0.460 0.000 1.138 186 A CA -0.655 51.330 52.037 -0.086 0.000 0.790 186 A CB 1.216 20.118 19.000 -0.162 0.000 1.206 186 A HN 0.715 nan 8.150 nan 0.000 0.470 187 L N 3.400 124.570 121.223 -0.089 0.000 2.296 187 L HA 0.515 4.811 4.340 -0.074 0.000 0.286 187 L C -1.012 175.885 176.870 0.044 0.000 1.023 187 L CA -0.481 54.377 54.840 0.030 0.000 0.812 187 L CB 1.130 43.332 42.059 0.237 0.000 1.223 187 L HN 0.554 nan 8.230 nan 0.000 0.421 188 L N 6.588 127.837 121.223 0.043 0.000 2.290 188 L HA 0.490 4.785 4.340 -0.074 0.000 0.284 188 L C -0.004 176.927 176.870 0.102 0.000 1.078 188 L CA 0.263 55.142 54.840 0.066 0.000 0.815 188 L CB 0.907 43.006 42.059 0.066 0.000 1.162 188 L HN 0.814 nan 8.230 nan 0.000 0.435 189 M N 1.527 121.177 119.600 0.083 0.000 2.880 189 M HA 0.284 4.720 4.480 -0.074 0.000 0.269 189 M C -0.714 175.610 176.300 0.040 0.000 1.248 189 M CA -0.781 54.566 55.300 0.078 0.000 0.821 189 M CB 2.946 35.607 32.600 0.101 0.000 1.650 189 M HN 0.445 nan 8.290 nan 0.000 0.479 190 E N 0.849 121.072 120.200 0.039 0.000 2.366 190 E HA 0.047 4.352 4.350 -0.074 0.000 0.266 190 E C 0.866 177.494 176.600 0.048 0.000 1.015 190 E CA 0.134 56.540 56.400 0.010 0.000 0.906 190 E CB 0.742 30.457 29.700 0.024 0.000 0.979 190 E HN 0.720 nan 8.360 nan 0.000 0.443 191 S N 2.368 118.069 115.700 0.002 0.000 2.400 191 S HA -0.314 4.111 4.470 -0.074 0.000 0.234 191 S C 1.973 176.632 174.600 0.099 0.000 1.049 191 S CA 2.123 60.338 58.200 0.024 0.000 1.039 191 S CB -0.926 62.251 63.200 -0.038 0.000 0.856 191 S HN 0.723 nan 8.310 nan 0.000 0.465 192 T N 0.113 114.739 114.554 0.120 0.000 2.684 192 T HA -0.096 4.209 4.350 -0.074 0.000 0.267 192 T C 2.021 177.025 174.700 0.506 0.000 1.036 192 T CA 1.678 63.955 62.100 0.296 0.000 1.148 192 T CB -1.149 67.942 68.868 0.372 0.000 0.863 192 T HN 0.431 nan 8.240 nan 0.000 0.436 193 S N 1.382 117.289 115.700 0.346 0.000 2.382 193 S HA 0.079 4.504 4.470 -0.074 0.000 0.228 193 S C 2.017 176.789 174.600 0.286 0.000 1.027 193 S CA 1.084 59.460 58.200 0.294 0.000 0.991 193 S CB -0.534 62.787 63.200 0.201 0.000 0.823 193 S HN 0.477 nan 8.310 nan 0.000 0.469 194 I N 1.497 122.203 120.570 0.227 0.000 2.226 194 I HA -0.206 3.919 4.170 -0.074 0.000 0.245 194 I C 2.445 178.691 176.117 0.215 0.000 1.100 194 I CA 1.289 62.700 61.300 0.184 0.000 1.374 194 I CB -0.401 37.675 38.000 0.128 0.000 1.057 194 I HN 0.334 nan 8.210 nan 0.000 0.413 195 E N -0.100 120.266 120.200 0.277 0.000 2.110 195 E HA -0.277 4.028 4.350 -0.074 0.000 0.193 195 E C 2.058 178.913 176.600 0.426 0.000 0.988 195 E CA 1.416 58.007 56.400 0.318 0.000 0.804 195 E CB -0.228 29.650 29.700 0.297 0.000 0.745 195 E HN 0.473 nan 8.360 nan 0.000 0.458 196 Y N 0.977 121.478 120.300 0.335 0.000 2.181 196 Y HA -0.229 4.273 4.550 -0.080 0.000 0.288 196 Y C 2.144 178.057 175.900 0.022 0.000 1.146 196 Y CA 1.128 59.237 58.100 0.014 0.000 1.164 196 Y CB -0.149 38.146 38.460 -0.274 0.000 0.982 196 Y HN -0.171 nan 8.280 nan 0.000 0.515 197 V N -0.254 119.750 119.914 0.149 0.000 2.358 197 V HA -0.294 3.782 4.120 -0.074 0.000 0.246 197 V C 2.525 178.630 176.094 0.018 0.000 1.047 197 V CA 2.365 64.701 62.300 0.061 0.000 1.035 197 V CB -1.329 30.565 31.823 0.118 0.000 0.658 197 V HN 0.668 nan 8.190 nan 0.000 0.452 198 T N -2.490 112.100 114.554 0.060 0.000 2.881 198 T HA -0.232 4.073 4.350 -0.074 0.000 0.270 198 T C 1.784 176.492 174.700 0.013 0.000 1.068 198 T CA 1.069 63.195 62.100 0.044 0.000 1.131 198 T CB -0.292 68.616 68.868 0.066 0.000 0.871 198 T HN 0.371 nan 8.240 nan 0.000 0.479 199 Q N 0.906 120.705 119.800 -0.002 0.000 2.291 199 Q HA 0.091 4.386 4.340 -0.074 0.000 0.205 199 Q C 2.064 178.015 176.000 -0.082 0.000 0.970 199 Q CA 1.001 56.785 55.803 -0.032 0.000 0.876 199 Q CB -0.085 28.636 28.738 -0.028 0.000 0.935 199 Q HN 0.625 nan 8.270 nan 0.000 0.455 200 R N -0.221 120.207 120.500 -0.120 0.000 2.397 200 R HA 0.134 4.429 4.340 -0.074 0.000 0.241 200 R C 0.154 176.418 176.300 -0.061 0.000 0.914 200 R CA -0.062 55.966 56.100 -0.120 0.000 1.071 200 R CB 0.579 30.758 30.300 -0.202 0.000 1.116 200 R HN -0.067 nan 8.270 nan 0.000 0.524 201 N N -0.047 118.631 118.700 -0.036 0.000 2.621 201 N HA 0.062 4.757 4.740 -0.074 0.000 0.271 201 N C -0.085 175.420 175.510 -0.008 0.000 1.181 201 N CA -0.399 52.642 53.050 -0.016 0.000 0.805 201 N CB 0.931 39.415 38.487 -0.005 0.000 1.351 201 N HN -0.038 nan 8.380 nan 0.000 0.539 202 C N 1.467 120.761 119.300 -0.009 0.000 2.466 202 C HA 0.051 4.466 4.460 -0.074 0.000 0.283 202 C C 1.876 176.863 174.990 -0.004 0.000 1.472 202 C CA 0.089 59.104 59.018 -0.005 0.000 1.765 202 C CB -1.007 26.729 27.740 -0.006 0.000 1.724 202 C HN 0.618 nan 8.230 nan 0.000 0.560 203 N N 0.354 119.049 118.700 -0.008 0.000 2.424 203 N HA 0.105 4.801 4.740 -0.074 0.000 0.178 203 N C 0.043 175.540 175.510 -0.022 0.000 1.060 203 N CA 0.602 53.642 53.050 -0.017 0.000 0.901 203 N CB 0.134 38.608 38.487 -0.022 0.000 0.979 203 N HN 0.329 nan 8.380 nan 0.000 0.451 204 L N -0.277 120.943 121.223 -0.005 0.000 2.344 204 L HA 0.489 4.785 4.340 -0.074 0.000 0.272 204 L C 0.508 177.396 176.870 0.030 0.000 1.035 204 L CA -0.170 54.675 54.840 0.009 0.000 0.807 204 L CB 1.755 43.829 42.059 0.026 0.000 1.237 204 L HN -0.210 nan 8.230 nan 0.000 0.442 205 T N 0.773 115.358 114.554 0.052 0.000 2.868 205 T HA 0.335 4.640 4.350 -0.074 0.000 0.306 205 T C -1.286 173.465 174.700 0.086 0.000 1.224 205 T CA -0.561 61.578 62.100 0.064 0.000 1.012 205 T CB 1.437 70.341 68.868 0.060 0.000 1.221 205 T HN 0.618 nan 8.240 nan 0.000 0.499 206 Q N 2.828 122.671 119.800 0.072 0.000 2.261 206 Q HA 0.483 4.778 4.340 -0.074 0.000 0.252 206 Q C -0.917 175.117 176.000 0.056 0.000 0.915 206 Q CA -0.623 55.220 55.803 0.066 0.000 0.915 206 Q CB 0.538 29.307 28.738 0.052 0.000 1.204 206 Q HN 0.485 nan 8.270 nan 0.000 0.421 207 I N 3.977 124.575 120.570 0.046 0.000 2.362 207 I HA 0.457 4.582 4.170 -0.074 0.000 0.289 207 I C 0.858 176.972 176.117 -0.005 0.000 0.994 207 I CA 0.645 61.956 61.300 0.019 0.000 1.158 207 I CB 0.194 38.188 38.000 -0.010 0.000 1.315 207 I HN 0.978 nan 8.210 nan 0.000 0.451 208 G N 4.988 113.784 108.800 -0.006 0.000 2.698 208 G HA2 -0.047 3.869 3.960 -0.074 0.000 0.233 208 G HA3 -0.047 3.869 3.960 -0.074 0.000 0.233 208 G C 0.105 174.999 174.900 -0.009 0.000 1.352 208 G CA -0.293 44.801 45.100 -0.010 0.000 0.879 208 G HN 0.976 nan 8.290 nan 0.000 0.567 209 G N -1.503 107.289 108.800 -0.012 0.000 2.641 209 G HA2 0.661 4.577 3.960 -0.074 0.000 0.239 209 G HA3 0.661 4.577 3.960 -0.074 0.000 0.239 209 G C 0.185 175.061 174.900 -0.039 0.000 1.402 209 G CA -0.716 44.371 45.100 -0.022 0.000 1.046 209 G HN 0.980 nan 8.290 nan 0.000 0.565 210 L N 0.434 121.623 121.223 -0.057 0.000 2.349 210 L HA 0.297 4.592 4.340 -0.074 0.000 0.275 210 L C 1.144 177.946 176.870 -0.115 0.000 1.115 210 L CA -0.311 54.471 54.840 -0.097 0.000 0.820 210 L CB 1.556 43.549 42.059 -0.111 0.000 1.135 210 L HN 0.422 nan 8.230 nan 0.000 0.445 211 I N 0.798 121.247 120.570 -0.203 0.000 2.703 211 I HA -0.068 4.058 4.170 -0.074 0.000 0.259 211 I C 0.610 176.493 176.117 -0.390 0.000 1.151 211 I CA 0.678 61.803 61.300 -0.292 0.000 1.470 211 I CB 0.112 37.825 38.000 -0.479 0.000 1.112 211 I HN 0.790 nan 8.210 nan 0.000 0.437 212 D N -1.152 118.976 120.400 -0.453 0.000 2.837 212 D HA 0.353 4.949 4.640 -0.074 0.000 0.294 212 D C -0.710 175.440 176.300 -0.250 0.000 1.158 212 D CA -0.557 53.210 54.000 -0.388 0.000 1.073 212 D CB 1.768 42.179 40.800 -0.649 0.000 1.419 212 D HN -0.186 nan 8.370 nan 0.000 0.584 213 S N -1.286 114.295 115.700 -0.198 0.000 2.566 213 S HA 0.610 5.035 4.470 -0.074 0.000 0.273 213 S C -1.610 172.888 174.600 -0.169 0.000 1.157 213 S CA -0.765 57.332 58.200 -0.172 0.000 0.938 213 S CB 0.577 63.702 63.200 -0.125 0.000 1.087 213 S HN 0.771 nan 8.310 nan 0.000 0.474 214 K N 1.859 122.135 120.400 -0.206 0.000 2.615 214 K HA 0.730 5.005 4.320 -0.074 0.000 0.291 214 K C -0.694 175.731 176.600 -0.292 0.000 1.017 214 K CA -1.150 55.008 56.287 -0.216 0.000 0.882 214 K CB 0.978 33.358 32.500 -0.201 0.000 1.522 214 K HN 0.707 nan 8.250 nan 0.000 0.412 215 G N 0.393 109.013 108.800 -0.300 0.000 2.574 215 G HA2 0.529 4.444 3.960 -0.074 0.000 0.299 215 G HA3 0.529 4.444 3.960 -0.074 0.000 0.299 215 G C -1.769 172.922 174.900 -0.348 0.000 1.298 215 G CA -0.849 44.025 45.100 -0.377 0.000 0.952 215 G HN 0.433 nan 8.290 nan 0.000 0.477 216 Y N 0.119 120.140 120.300 -0.466 0.000 2.313 216 Y HA 0.537 5.060 4.550 -0.044 0.000 0.332 216 Y C 1.053 176.541 175.900 -0.686 0.000 1.071 216 Y CA -0.520 57.237 58.100 -0.572 0.000 1.169 216 Y CB 2.064 40.046 38.460 -0.796 0.000 1.192 216 Y HN 0.678 nan 8.280 nan 0.000 0.487 217 G N 1.461 110.237 108.800 -0.039 0.000 2.658 217 G HA2 0.510 4.425 3.960 -0.074 0.000 0.292 217 G HA3 0.510 4.425 3.960 -0.074 0.000 0.292 217 G C -1.610 173.628 174.900 0.562 0.000 1.320 217 G CA -0.770 44.479 45.100 0.249 0.000 0.933 217 G HN 0.402 nan 8.290 nan 0.000 0.476 218 V N 0.730 120.949 119.914 0.509 0.000 2.455 218 V HA 0.514 4.589 4.120 -0.074 0.000 0.273 218 V C 1.203 177.377 176.094 0.133 0.000 1.045 218 V CA 0.107 62.588 62.300 0.303 0.000 0.976 218 V CB 0.886 32.820 31.823 0.184 0.000 0.993 218 V HN 0.900 nan 8.190 nan 0.000 0.475 219 G N 3.653 112.417 108.800 -0.060 0.000 2.420 219 G HA2 0.623 4.538 3.960 -0.074 0.000 0.284 219 G HA3 0.623 4.538 3.960 -0.074 0.000 0.284 219 G C -0.058 174.668 174.900 -0.290 0.000 1.177 219 G CA 0.150 44.983 45.100 -0.445 0.000 0.841 219 G HN 0.864 nan 8.290 nan 0.000 0.527 220 T N -0.527 113.838 114.554 -0.316 0.000 2.864 220 T HA 0.708 5.013 4.350 -0.074 0.000 0.299 220 T C -3.164 171.409 174.700 -0.211 0.000 1.166 220 T CA -1.778 60.199 62.100 -0.205 0.000 1.007 220 T CB 2.307 71.105 68.868 -0.116 0.000 1.219 220 T HN 0.262 nan 8.240 nan 0.000 0.506 221 P HA 0.302 nan 4.420 nan 0.000 0.272 221 P C -0.057 177.181 177.300 -0.103 0.000 1.230 221 P CA -0.567 62.462 63.100 -0.117 0.000 0.788 221 P CB 0.231 31.872 31.700 -0.099 0.000 0.949 222 I N 1.329 121.850 120.570 -0.081 0.000 2.741 222 I HA 0.008 4.134 4.170 -0.074 0.000 0.288 222 I C 1.613 177.704 176.117 -0.043 0.000 1.192 222 I CA 1.401 62.663 61.300 -0.063 0.000 1.426 222 I CB -0.712 37.257 38.000 -0.052 0.000 1.367 222 I HN 0.743 nan 8.210 nan 0.000 0.563 223 G N 3.953 112.728 108.800 -0.041 0.000 2.176 223 G HA2 -0.283 3.632 3.960 -0.074 0.000 0.253 223 G HA3 -0.283 3.632 3.960 -0.074 0.000 0.253 223 G C 0.494 175.366 174.900 -0.047 0.000 0.979 223 G CA 0.261 45.339 45.100 -0.037 0.000 0.641 223 G HN 0.695 nan 8.290 nan 0.000 0.530 224 S N 1.618 117.289 115.700 -0.049 0.000 2.546 224 S HA 0.381 4.806 4.470 -0.074 0.000 0.290 224 S C 0.084 174.654 174.600 -0.050 0.000 1.290 224 S CA 0.073 58.254 58.200 -0.032 0.000 1.069 224 S CB 1.066 64.267 63.200 0.002 0.000 0.846 224 S HN 0.287 nan 8.310 nan 0.000 0.495 225 P HA 0.025 nan 4.420 nan 0.000 0.245 225 P C 0.229 177.350 177.300 -0.297 0.000 1.212 225 P CA 0.675 63.644 63.100 -0.218 0.000 0.774 225 P CB -0.090 31.428 31.700 -0.303 0.000 0.999 226 Y N -0.320 119.940 120.300 -0.068 0.000 2.517 226 Y HA 0.114 4.619 4.550 -0.076 0.000 0.281 226 Y C 2.860 178.738 175.900 -0.037 0.000 1.125 226 Y CA 0.136 58.197 58.100 -0.064 0.000 1.283 226 Y CB -0.370 38.004 38.460 -0.142 0.000 1.042 226 Y HN -0.171 nan 8.280 nan 0.000 0.547 227 R N 1.002 121.551 120.500 0.082 0.000 2.082 227 R HA -0.195 4.100 4.340 -0.074 0.000 0.234 227 R C 1.111 177.452 176.300 0.068 0.000 1.136 227 R CA 2.285 58.424 56.100 0.065 0.000 0.935 227 R CB -0.474 29.846 30.300 0.034 0.000 0.842 227 R HN 0.263 nan 8.270 nan 0.000 0.430 228 D N 0.401 120.825 120.400 0.040 0.000 2.178 228 D HA -0.094 4.502 4.640 -0.074 0.000 0.202 228 D C 1.901 178.232 176.300 0.051 0.000 0.974 228 D CA 1.064 55.088 54.000 0.040 0.000 0.841 228 D CB 0.003 40.814 40.800 0.018 0.000 0.953 228 D HN 0.320 nan 8.370 nan 0.000 0.478 229 K N 0.189 120.620 120.400 0.052 0.000 2.097 229 K HA -0.047 4.229 4.320 -0.074 0.000 0.206 229 K C 2.236 178.903 176.600 0.111 0.000 1.049 229 K CA 0.603 56.936 56.287 0.076 0.000 0.933 229 K CB 0.049 32.602 32.500 0.087 0.000 0.717 229 K HN 0.193 nan 8.250 nan 0.000 0.442 230 I N 0.845 121.494 120.570 0.131 0.000 2.315 230 I HA -0.237 3.888 4.170 -0.074 0.000 0.248 230 I C 2.192 178.383 176.117 0.123 0.000 1.117 230 I CA 1.122 62.505 61.300 0.138 0.000 1.404 230 I CB -0.360 37.721 38.000 0.136 0.000 1.071 230 I HN 0.155 nan 8.210 nan 0.000 0.419 231 T N 1.215 115.836 114.554 0.111 0.000 2.684 231 T HA -0.156 4.149 4.350 -0.074 0.000 0.267 231 T C 1.898 176.651 174.700 0.088 0.000 1.036 231 T CA 1.494 63.657 62.100 0.105 0.000 1.148 231 T CB -0.236 68.683 68.868 0.086 0.000 0.863 231 T HN 0.251 nan 8.240 nan 0.000 0.436 232 I N 1.081 121.696 120.570 0.074 0.000 2.315 232 I HA -0.148 3.977 4.170 -0.074 0.000 0.248 232 I C 2.858 179.013 176.117 0.064 0.000 1.117 232 I CA 0.931 62.267 61.300 0.061 0.000 1.404 232 I CB -0.452 37.577 38.000 0.049 0.000 1.071 232 I HN 0.193 nan 8.210 nan 0.000 0.419 233 A N 1.148 124.013 122.820 0.074 0.000 1.902 233 A HA -0.163 4.112 4.320 -0.074 0.000 0.217 233 A C 2.292 179.918 177.584 0.070 0.000 1.181 233 A CA 1.385 53.462 52.037 0.066 0.000 0.623 233 A CB -0.738 18.305 19.000 0.073 0.000 0.818 233 A HN 0.348 nan 8.150 nan 0.000 0.443 234 I N -0.277 120.350 120.570 0.094 0.000 2.163 234 I HA -0.287 3.838 4.170 -0.074 0.000 0.243 234 I C 2.387 178.566 176.117 0.103 0.000 1.085 234 I CA 1.254 62.626 61.300 0.120 0.000 1.347 234 I CB -0.326 37.780 38.000 0.177 0.000 1.044 234 I HN 0.307 nan 8.210 nan 0.000 0.408 235 L N -0.062 121.212 121.223 0.085 0.000 2.046 235 L HA -0.261 4.035 4.340 -0.074 0.000 0.208 235 L C 2.682 179.585 176.870 0.056 0.000 1.077 235 L CA 1.493 56.373 54.840 0.066 0.000 0.747 235 L CB -0.688 41.403 42.059 0.054 0.000 0.896 235 L HN 0.329 nan 8.230 nan 0.000 0.432 236 Q N -0.028 119.802 119.800 0.051 0.000 2.050 236 Q HA -0.206 4.090 4.340 -0.074 0.000 0.202 236 Q C 2.378 178.404 176.000 0.043 0.000 0.980 236 Q CA 1.377 57.204 55.803 0.040 0.000 0.840 236 Q CB -0.289 28.470 28.738 0.034 0.000 0.898 236 Q HN 0.492 nan 8.270 nan 0.000 0.424 237 L N 0.629 121.882 121.223 0.051 0.000 2.079 237 L HA -0.253 4.042 4.340 -0.074 0.000 0.210 237 L C 2.733 179.646 176.870 0.072 0.000 1.081 237 L CA 1.351 56.224 54.840 0.055 0.000 0.752 237 L CB -0.464 41.627 42.059 0.053 0.000 0.896 237 L HN 0.351 nan 8.230 nan 0.000 0.433 238 Q N 0.372 120.221 119.800 0.082 0.000 2.050 238 Q HA -0.246 4.050 4.340 -0.074 0.000 0.202 238 Q C 2.011 178.047 176.000 0.061 0.000 0.980 238 Q CA 1.883 57.738 55.803 0.086 0.000 0.840 238 Q CB 0.059 28.849 28.738 0.085 0.000 0.898 238 Q HN 0.543 nan 8.270 nan 0.000 0.424 239 E N 0.031 120.258 120.200 0.046 0.000 2.152 239 E HA -0.142 4.164 4.350 -0.074 0.000 0.192 239 E C 1.596 178.210 176.600 0.023 0.000 0.983 239 E CA 0.915 57.333 56.400 0.029 0.000 0.818 239 E CB 0.120 29.835 29.700 0.025 0.000 0.758 239 E HN 0.450 nan 8.360 nan 0.000 0.467 240 E N -0.301 119.916 120.200 0.029 0.000 2.482 240 E HA 0.007 4.312 4.350 -0.074 0.000 0.196 240 E C 0.933 177.548 176.600 0.025 0.000 1.047 240 E CA 0.328 56.741 56.400 0.023 0.000 0.869 240 E CB 0.351 30.066 29.700 0.024 0.000 0.836 240 E HN 0.370 nan 8.360 nan 0.000 0.520 241 G N 1.811 110.634 108.800 0.038 0.000 2.141 241 G HA2 -0.335 3.580 3.960 -0.074 0.000 0.242 241 G HA3 -0.335 3.580 3.960 -0.074 0.000 0.242 241 G C 0.852 175.817 174.900 0.108 0.000 0.982 241 G CA 0.599 45.730 45.100 0.052 0.000 0.662 241 G HN 0.233 nan 8.290 nan 0.000 0.527 242 K N -0.322 120.132 120.400 0.090 0.000 2.103 242 K HA 0.225 4.500 4.320 -0.074 0.000 0.204 242 K C 2.496 179.167 176.600 0.118 0.000 1.052 242 K CA 1.187 57.528 56.287 0.089 0.000 0.945 242 K CB -0.147 32.385 32.500 0.052 0.000 0.722 242 K HN 0.450 nan 8.250 nan 0.000 0.443 243 L N 0.066 121.373 121.223 0.141 0.000 2.141 243 L HA -0.184 4.111 4.340 -0.074 0.000 0.209 243 L C 2.550 179.554 176.870 0.222 0.000 1.094 243 L CA 1.258 56.214 54.840 0.193 0.000 0.763 243 L CB -0.567 41.624 42.059 0.220 0.000 0.908 243 L HN 0.299 nan 8.230 nan 0.000 0.437 244 H N -0.254 118.877 119.070 0.100 0.000 2.357 244 H HA -0.153 4.353 4.556 -0.082 0.000 0.301 244 H C 2.323 177.707 175.328 0.094 0.000 1.082 244 H CA 1.560 57.654 56.048 0.077 0.000 1.342 244 H CB 0.232 30.022 29.762 0.046 0.000 1.389 244 H HN 0.034 nan 8.280 nan 0.000 0.511 245 M N -0.314 119.417 119.600 0.219 0.000 2.175 245 M HA -0.113 4.323 4.480 -0.074 0.000 0.264 245 M C 2.403 178.770 176.300 0.112 0.000 1.063 245 M CA 1.298 56.684 55.300 0.143 0.000 1.119 245 M CB -0.782 31.899 32.600 0.136 0.000 1.377 245 M HN 0.463 nan 8.290 nan 0.000 0.415 246 M N -0.195 119.499 119.600 0.157 0.000 2.117 246 M HA -0.247 4.188 4.480 -0.074 0.000 0.262 246 M C 2.145 178.736 176.300 0.486 0.000 1.065 246 M CA 1.693 57.142 55.300 0.250 0.000 1.114 246 M CB -0.255 32.400 32.600 0.092 0.000 1.361 246 M HN 0.068 nan 8.290 nan 0.000 0.408 247 K N 0.664 121.310 120.400 0.409 0.000 2.026 247 K HA -0.221 4.054 4.320 -0.074 0.000 0.208 247 K C 1.676 178.450 176.600 0.289 0.000 1.048 247 K CA 2.009 58.481 56.287 0.308 0.000 0.929 247 K CB -0.361 32.075 32.500 -0.108 0.000 0.713 247 K HN 0.378 nan 8.250 nan 0.000 0.439 248 E N 0.485 120.721 120.200 0.060 0.000 2.118 248 E HA -0.264 4.042 4.350 -0.074 0.000 0.195 248 E C 1.934 178.591 176.600 0.095 0.000 0.992 248 E CA 1.423 57.846 56.400 0.039 0.000 0.804 248 E CB -0.112 29.535 29.700 -0.089 0.000 0.741 248 E HN 0.376 nan 8.360 nan 0.000 0.458 249 K N -0.385 120.043 120.400 0.047 0.000 2.074 249 K HA -0.194 4.082 4.320 -0.074 0.000 0.209 249 K C 1.539 177.961 176.600 -0.298 0.000 1.048 249 K CA 1.988 58.163 56.287 -0.188 0.000 0.926 249 K CB -0.225 32.075 32.500 -0.333 0.000 0.713 249 K HN 0.263 nan 8.250 nan 0.000 0.444 250 W N -1.113 120.370 121.300 0.304 0.000 2.704 250 W HA 0.097 4.709 4.660 -0.080 0.000 0.266 250 W C 1.974 178.650 176.519 0.261 0.000 1.266 250 W CA -0.491 57.016 57.345 0.269 0.000 1.377 250 W CB -0.070 29.556 29.460 0.277 0.000 1.082 250 W HN 0.136 nan 8.180 nan 0.000 0.608 251 W N 1.638 123.105 121.300 0.278 0.000 2.576 251 W HA 0.032 4.664 4.660 -0.046 0.000 0.275 251 W C 0.883 177.421 176.519 0.031 0.000 1.241 251 W CA 0.089 57.562 57.345 0.214 0.000 1.328 251 W CB -0.145 29.414 29.460 0.164 0.000 1.092 251 W HN -0.266 nan 8.180 nan 0.000 0.586 252 R N 1.256 121.885 120.500 0.217 0.000 2.570 252 R HA 0.345 4.640 4.340 -0.074 0.000 0.277 252 R C 0.212 176.509 176.300 -0.006 0.000 1.039 252 R CA 0.596 56.745 56.100 0.081 0.000 1.065 252 R CB -0.178 30.153 30.300 0.051 0.000 0.964 252 R HN -0.089 nan 8.270 nan 0.000 0.428 253 G N 1.581 110.362 108.800 -0.031 0.000 2.857 253 G HA2 0.298 4.214 3.960 -0.074 0.000 0.217 253 G HA3 0.298 4.214 3.960 -0.074 0.000 0.217 253 G C -0.675 174.200 174.900 -0.041 0.000 1.357 253 G CA -1.244 43.815 45.100 -0.068 0.000 1.033 253 G HN 0.705 nan 8.290 nan 0.000 0.571 254 N N 0.000 118.674 118.700 -0.043 0.000 1.763 254 N HA 0.000 4.695 4.740 -0.074 0.000 0.220 254 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 254 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667