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 1qxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVKTEEELQ ALKEIGYICA KVRNTMQAAT KPGITTKELD NIAKELFEEY DATA SEQUENCE GAISAPIHDE NFPGQTCISV NEEVAHGIPS KRVIREGDLV NIDVSALKNG DATA SEQUENCE YYADTGISFV VGESDDPMKQ KVCDVATMAF ENAIAKVKPG TKLSNIGKAV DATA SEQUENCE HNTARQNDLK VIKNLTGHGV GLSLHEAPAH VLNYFDPKDK TLLTEGMVLA DATA SEQUENCE IEPFISSNAS FVTEGKNEWA FETSDKSFVA QIEHTVIVTK DGPILTXXTK DATA SEQUENCE I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 I N 2.673 123.262 120.570 0.032 0.000 2.321 2 I HA 0.431 4.570 4.170 -0.051 0.000 0.291 2 I C -0.075 176.067 176.117 0.042 0.000 0.998 2 I CA -0.880 60.437 61.300 0.029 0.000 1.227 2 I CB 1.357 39.369 38.000 0.020 0.000 1.368 2 I HN 0.554 nan 8.210 nan 0.000 0.466 3 V N 8.399 128.334 119.914 0.036 0.000 2.572 3 V HA 0.139 4.229 4.120 -0.051 0.000 0.291 3 V C 1.190 177.297 176.094 0.022 0.000 1.039 3 V CA 0.106 62.425 62.300 0.032 0.000 1.055 3 V CB 0.585 32.416 31.823 0.014 0.000 0.969 3 V HN 0.759 nan 8.190 nan 0.000 0.482 4 K N 1.999 122.413 120.400 0.024 0.000 2.502 4 K HA 0.193 4.482 4.320 -0.051 0.000 0.211 4 K C 0.411 177.017 176.600 0.009 0.000 1.259 4 K CA 0.134 56.431 56.287 0.018 0.000 0.983 4 K CB 1.115 33.630 32.500 0.026 0.000 1.054 4 K HN 0.773 nan 8.250 nan 0.000 0.572 5 T N -1.840 112.715 114.554 0.002 0.000 2.906 5 T HA 0.284 4.604 4.350 -0.051 0.000 0.295 5 T C 0.543 175.224 174.700 -0.031 0.000 1.061 5 T CA -0.690 61.405 62.100 -0.009 0.000 1.000 5 T CB 2.468 71.335 68.868 -0.002 0.000 1.103 5 T HN -0.167 nan 8.240 nan 0.000 0.486 6 E N 0.494 120.676 120.200 -0.030 0.000 2.204 6 E HA -0.077 4.242 4.350 -0.051 0.000 0.195 6 E C 1.600 178.161 176.600 -0.064 0.000 0.990 6 E CA 1.297 57.673 56.400 -0.041 0.000 0.821 6 E CB -0.164 29.518 29.700 -0.030 0.000 0.750 6 E HN 0.767 nan 8.360 nan 0.000 0.477 7 E N 0.159 120.321 120.200 -0.063 0.000 2.106 7 E HA -0.134 4.185 4.350 -0.051 0.000 0.192 7 E C 1.824 178.311 176.600 -0.188 0.000 0.984 7 E CA 1.153 57.499 56.400 -0.089 0.000 0.806 7 E CB -0.063 29.608 29.700 -0.048 0.000 0.750 7 E HN 0.373 nan 8.360 nan 0.000 0.458 8 E N 0.003 120.087 120.200 -0.193 0.000 2.072 8 E HA -0.155 4.165 4.350 -0.051 0.000 0.191 8 E C 1.956 178.361 176.600 -0.325 0.000 0.985 8 E CA 0.672 56.851 56.400 -0.369 0.000 0.801 8 E CB -0.102 29.520 29.700 -0.130 0.000 0.750 8 E HN 0.106 nan 8.360 nan 0.000 0.452 9 L N 1.402 122.527 121.223 -0.162 0.000 2.042 9 L HA -0.252 4.058 4.340 -0.051 0.000 0.210 9 L C 2.056 178.855 176.870 -0.119 0.000 1.076 9 L CA 1.850 56.625 54.840 -0.109 0.000 0.749 9 L CB -0.295 41.726 42.059 -0.063 0.000 0.893 9 L HN 0.067 nan 8.230 nan 0.000 0.432 10 Q N -0.699 119.025 119.800 -0.127 0.000 2.079 10 Q HA -0.138 4.171 4.340 -0.051 0.000 0.200 10 Q C 2.281 178.205 176.000 -0.128 0.000 0.974 10 Q CA 1.559 57.300 55.803 -0.104 0.000 0.840 10 Q CB -0.381 28.306 28.738 -0.086 0.000 0.898 10 Q HN 0.707 nan 8.270 nan 0.000 0.430 11 A N 0.717 123.397 122.820 -0.234 0.000 1.933 11 A HA -0.151 4.139 4.320 -0.051 0.000 0.218 11 A C 2.031 179.522 177.584 -0.156 0.000 1.175 11 A CA 1.086 52.967 52.037 -0.260 0.000 0.628 11 A CB -0.570 18.041 19.000 -0.649 0.000 0.814 11 A HN 0.283 nan 8.150 nan 0.000 0.444 12 L N -0.908 120.210 121.223 -0.175 0.000 2.109 12 L HA -0.148 4.161 4.340 -0.051 0.000 0.207 12 L C 2.536 179.410 176.870 0.007 0.000 1.086 12 L CA 1.454 56.279 54.840 -0.025 0.000 0.760 12 L CB -0.331 41.722 42.059 -0.009 0.000 0.910 12 L HN 0.321 nan 8.230 nan 0.000 0.437 13 K N -0.242 120.148 120.400 -0.017 0.000 2.097 13 K HA -0.229 4.060 4.320 -0.051 0.000 0.206 13 K C 2.019 178.642 176.600 0.038 0.000 1.049 13 K CA 1.397 57.691 56.287 0.011 0.000 0.933 13 K CB -0.022 32.472 32.500 -0.011 0.000 0.717 13 K HN 0.132 nan 8.250 nan 0.000 0.442 14 E N 1.528 121.737 120.200 0.015 0.000 2.031 14 E HA -0.191 4.129 4.350 -0.051 0.000 0.193 14 E C 1.762 178.403 176.600 0.069 0.000 0.994 14 E CA 1.061 57.484 56.400 0.039 0.000 0.800 14 E CB -0.179 29.530 29.700 0.015 0.000 0.752 14 E HN 0.157 nan 8.360 nan 0.000 0.447 15 I N 0.353 120.951 120.570 0.046 0.000 2.546 15 I HA 0.048 4.187 4.170 -0.051 0.000 0.255 15 I C 1.961 178.098 176.117 0.033 0.000 1.163 15 I CA 1.572 62.889 61.300 0.029 0.000 1.457 15 I CB -0.624 37.386 38.000 0.016 0.000 1.092 15 I HN 0.227 nan 8.210 nan 0.000 0.434 16 G N -0.603 108.231 108.800 0.057 0.000 2.418 16 G HA2 -0.351 3.578 3.960 -0.051 0.000 0.217 16 G HA3 -0.351 3.578 3.960 -0.051 0.000 0.217 16 G C 1.749 176.668 174.900 0.032 0.000 1.158 16 G CA 1.013 46.147 45.100 0.056 0.000 0.771 16 G HN 0.514 nan 8.290 nan 0.000 0.545 17 Y N 1.192 121.463 120.300 -0.049 0.000 2.145 17 Y HA -0.095 4.430 4.550 -0.042 0.000 0.286 17 Y C 2.574 178.381 175.900 -0.154 0.000 1.145 17 Y CA 1.508 59.554 58.100 -0.089 0.000 1.148 17 Y CB -0.142 38.257 38.460 -0.102 0.000 0.981 17 Y HN 0.175 nan 8.280 nan 0.000 0.507 18 I N -0.828 119.606 120.570 -0.226 0.000 2.163 18 I HA -0.398 3.742 4.170 -0.051 0.000 0.243 18 I C 2.489 178.466 176.117 -0.233 0.000 1.085 18 I CA 1.386 62.465 61.300 -0.369 0.000 1.347 18 I CB -0.669 37.254 38.000 -0.128 0.000 1.044 18 I HN 0.366 nan 8.210 nan 0.000 0.408 19 C N 0.590 119.839 119.300 -0.085 0.000 2.425 19 C HA -0.106 4.323 4.460 -0.051 0.000 0.277 19 C C 3.182 178.111 174.990 -0.102 0.000 1.280 19 C CA 0.858 59.874 59.018 -0.003 0.000 1.744 19 C CB -1.209 26.553 27.740 0.038 0.000 1.989 19 C HN 0.602 nan 8.230 nan 0.000 0.491 20 A N 0.578 123.293 122.820 -0.175 0.000 1.902 20 A HA -0.206 4.083 4.320 -0.051 0.000 0.217 20 A C 2.070 179.491 177.584 -0.270 0.000 1.181 20 A CA 2.227 54.151 52.037 -0.189 0.000 0.623 20 A CB -0.490 18.413 19.000 -0.161 0.000 0.818 20 A HN 0.513 nan 8.150 nan 0.000 0.443 21 K N -0.034 120.087 120.400 -0.465 0.000 2.057 21 K HA -0.070 4.220 4.320 -0.051 0.000 0.207 21 K C 1.689 178.154 176.600 -0.226 0.000 1.049 21 K CA 1.902 57.937 56.287 -0.421 0.000 0.931 21 K CB -0.744 31.357 32.500 -0.665 0.000 0.714 21 K HN 0.190 nan 8.250 nan 0.000 0.440 22 V N 1.006 120.799 119.914 -0.201 0.000 2.307 22 V HA -0.189 3.901 4.120 -0.051 0.000 0.245 22 V C 2.622 178.632 176.094 -0.140 0.000 1.045 22 V CA 2.110 64.310 62.300 -0.166 0.000 1.024 22 V CB -0.544 31.152 31.823 -0.211 0.000 0.651 22 V HN 0.403 nan 8.190 nan 0.000 0.449 23 R N 0.290 120.718 120.500 -0.121 0.000 2.083 23 R HA -0.206 4.103 4.340 -0.051 0.000 0.237 23 R C 2.227 178.456 176.300 -0.119 0.000 1.137 23 R CA 2.127 58.168 56.100 -0.098 0.000 0.951 23 R CB -0.327 29.916 30.300 -0.094 0.000 0.851 23 R HN 0.520 nan 8.270 nan 0.000 0.434 24 N N -0.229 118.390 118.700 -0.135 0.000 2.120 24 N HA -0.114 4.595 4.740 -0.051 0.000 0.188 24 N C 1.692 177.123 175.510 -0.131 0.000 1.024 24 N CA 2.008 54.975 53.050 -0.139 0.000 0.852 24 N CB -0.689 37.723 38.487 -0.124 0.000 1.003 24 N HN 0.245 nan 8.380 nan 0.000 0.424 25 T N 1.558 116.046 114.554 -0.110 0.000 2.708 25 T HA -0.037 4.283 4.350 -0.051 0.000 0.266 25 T C 2.082 176.730 174.700 -0.087 0.000 1.037 25 T CA 1.043 63.091 62.100 -0.087 0.000 1.146 25 T CB -0.129 68.698 68.868 -0.070 0.000 0.865 25 T HN 0.199 nan 8.240 nan 0.000 0.435 26 M N 0.876 120.423 119.600 -0.089 0.000 2.086 26 M HA -0.162 4.288 4.480 -0.051 0.000 0.261 26 M C 2.644 178.908 176.300 -0.059 0.000 1.067 26 M CA 1.624 56.889 55.300 -0.058 0.000 1.116 26 M CB -0.481 32.093 32.600 -0.043 0.000 1.348 26 M HN 0.260 nan 8.290 nan 0.000 0.407 27 Q N 0.478 120.194 119.800 -0.141 0.000 2.096 27 Q HA -0.194 4.116 4.340 -0.051 0.000 0.204 27 Q C 2.007 177.823 176.000 -0.306 0.000 0.982 27 Q CA 1.956 57.544 55.803 -0.360 0.000 0.850 27 Q CB -0.125 28.259 28.738 -0.591 0.000 0.901 27 Q HN 0.541 nan 8.270 nan 0.000 0.422 28 A N 0.326 123.025 122.820 -0.202 0.000 2.019 28 A HA -0.030 4.259 4.320 -0.051 0.000 0.219 28 A C 2.073 179.607 177.584 -0.082 0.000 1.164 28 A CA 1.481 53.433 52.037 -0.141 0.000 0.644 28 A CB -0.593 18.344 19.000 -0.105 0.000 0.805 28 A HN 0.526 nan 8.150 nan 0.000 0.449 29 A N -1.068 121.717 122.820 -0.058 0.000 2.251 29 A HA 0.271 4.560 4.320 -0.051 0.000 0.209 29 A C 0.944 178.535 177.584 0.011 0.000 1.187 29 A CA 0.614 52.638 52.037 -0.023 0.000 0.823 29 A CB -0.476 18.511 19.000 -0.022 0.000 0.846 29 A HN 0.247 nan 8.150 nan 0.000 0.486 30 T N 2.499 117.075 114.554 0.036 0.000 2.776 30 T HA 0.412 4.732 4.350 -0.051 0.000 0.292 30 T C -0.158 174.607 174.700 0.107 0.000 0.921 30 T CA -0.042 62.131 62.100 0.122 0.000 1.038 30 T CB -0.223 68.840 68.868 0.324 0.000 0.910 30 T HN 0.660 nan 8.240 nan 0.000 0.536 31 K N 2.356 122.796 120.400 0.067 0.000 2.509 31 K HA 0.673 4.963 4.320 -0.051 0.000 0.266 31 K C -3.480 173.140 176.600 0.034 0.000 0.987 31 K CA -2.733 53.583 56.287 0.047 0.000 0.868 31 K CB 1.101 33.616 32.500 0.025 0.000 1.421 31 K HN -0.012 nan 8.250 nan 0.000 0.444 32 P HA 0.013 nan 4.420 nan 0.000 0.262 32 P C 0.517 177.825 177.300 0.013 0.000 1.182 32 P CA 1.389 64.499 63.100 0.016 0.000 0.761 32 P CB 0.581 32.288 31.700 0.011 0.000 0.795 33 G N 2.762 111.569 108.800 0.011 0.000 2.232 33 G HA2 -0.233 3.696 3.960 -0.051 0.000 0.226 33 G HA3 -0.233 3.696 3.960 -0.051 0.000 0.226 33 G C 0.117 175.022 174.900 0.009 0.000 0.996 33 G CA -0.260 44.846 45.100 0.009 0.000 0.626 33 G HN 0.587 nan 8.290 nan 0.000 0.509 34 I N 2.766 123.344 120.570 0.013 0.000 2.532 34 I HA 0.582 4.722 4.170 -0.051 0.000 0.292 34 I C 1.202 177.327 176.117 0.013 0.000 1.014 34 I CA 0.174 61.481 61.300 0.012 0.000 1.340 34 I CB 1.347 39.357 38.000 0.016 0.000 1.422 34 I HN 0.343 nan 8.210 nan 0.000 0.528 35 T N 1.121 115.681 114.554 0.010 0.000 2.902 35 T HA 0.202 4.521 4.350 -0.051 0.000 0.280 35 T C 1.185 175.893 174.700 0.013 0.000 0.992 35 T CA 0.013 62.120 62.100 0.010 0.000 1.015 35 T CB 1.430 70.302 68.868 0.007 0.000 1.044 35 T HN 0.756 nan 8.240 nan 0.000 0.520 36 T N -1.341 113.223 114.554 0.015 0.000 2.915 36 T HA -0.057 4.263 4.350 -0.051 0.000 0.269 36 T C 1.782 176.492 174.700 0.016 0.000 1.071 36 T CA 0.826 62.938 62.100 0.020 0.000 1.132 36 T CB -0.364 68.519 68.868 0.025 0.000 0.878 36 T HN 0.575 nan 8.240 nan 0.000 0.479 37 K N 1.555 121.961 120.400 0.009 0.000 2.097 37 K HA -0.006 4.283 4.320 -0.051 0.000 0.205 37 K C 2.261 178.861 176.600 -0.001 0.000 1.050 37 K CA 1.390 57.678 56.287 0.003 0.000 0.938 37 K CB -0.390 32.108 32.500 -0.003 0.000 0.718 37 K HN 0.557 nan 8.250 nan 0.000 0.442 38 E N 0.006 120.206 120.200 -0.000 0.000 2.110 38 E HA -0.162 4.158 4.350 -0.051 0.000 0.193 38 E C 1.937 178.532 176.600 -0.008 0.000 0.988 38 E CA 1.326 57.723 56.400 -0.004 0.000 0.804 38 E CB -0.127 29.573 29.700 -0.001 0.000 0.745 38 E HN 0.232 nan 8.360 nan 0.000 0.458 39 L N 0.664 121.886 121.223 -0.001 0.000 2.083 39 L HA -0.210 4.100 4.340 -0.051 0.000 0.209 39 L C 2.233 179.089 176.870 -0.023 0.000 1.083 39 L CA 1.243 56.080 54.840 -0.004 0.000 0.752 39 L CB -0.254 41.816 42.059 0.019 0.000 0.899 39 L HN 0.126 nan 8.230 nan 0.000 0.433 40 D N 0.047 120.439 120.400 -0.013 0.000 2.144 40 D HA -0.173 4.437 4.640 -0.051 0.000 0.200 40 D C 1.842 178.117 176.300 -0.043 0.000 0.978 40 D CA 1.203 55.191 54.000 -0.020 0.000 0.833 40 D CB 0.004 40.810 40.800 0.011 0.000 0.961 40 D HN 0.293 nan 8.370 nan 0.000 0.470 41 N N -0.563 118.118 118.700 -0.032 0.000 2.289 41 N HA -0.106 4.603 4.740 -0.051 0.000 0.184 41 N C 1.755 177.229 175.510 -0.060 0.000 1.016 41 N CA 0.501 53.531 53.050 -0.034 0.000 0.872 41 N CB 0.057 38.532 38.487 -0.021 0.000 0.973 41 N HN 0.270 nan 8.380 nan 0.000 0.433 42 I N 1.197 121.724 120.570 -0.072 0.000 2.179 42 I HA -0.265 3.874 4.170 -0.051 0.000 0.242 42 I C 2.533 178.550 176.117 -0.167 0.000 1.088 42 I CA 0.883 62.127 61.300 -0.093 0.000 1.357 42 I CB -0.373 37.578 38.000 -0.082 0.000 1.051 42 I HN 0.161 nan 8.210 nan 0.000 0.409 43 A N 0.711 123.382 122.820 -0.248 0.000 1.902 43 A HA -0.269 4.021 4.320 -0.051 0.000 0.217 43 A C 2.392 179.661 177.584 -0.525 0.000 1.181 43 A CA 1.957 53.666 52.037 -0.546 0.000 0.623 43 A CB -0.567 18.077 19.000 -0.593 0.000 0.818 43 A HN 0.374 nan 8.150 nan 0.000 0.443 44 K N -0.478 119.803 120.400 -0.198 0.000 2.020 44 K HA -0.222 4.068 4.320 -0.051 0.000 0.212 44 K C 1.834 178.432 176.600 -0.004 0.000 1.050 44 K CA 1.780 58.054 56.287 -0.021 0.000 0.929 44 K CB -0.147 32.359 32.500 0.010 0.000 0.714 44 K HN 0.392 nan 8.250 nan 0.000 0.443 45 E N 0.796 120.969 120.200 -0.044 0.000 2.072 45 E HA -0.151 4.169 4.350 -0.051 0.000 0.191 45 E C 2.172 178.762 176.600 -0.015 0.000 0.985 45 E CA 0.925 57.311 56.400 -0.023 0.000 0.801 45 E CB -0.179 29.500 29.700 -0.035 0.000 0.750 45 E HN 0.398 nan 8.360 nan 0.000 0.452 46 L N -0.323 120.875 121.223 -0.042 0.000 2.109 46 L HA -0.061 4.248 4.340 -0.051 0.000 0.207 46 L C 2.514 179.524 176.870 0.234 0.000 1.086 46 L CA 0.855 55.729 54.840 0.056 0.000 0.760 46 L CB -0.451 41.642 42.059 0.056 0.000 0.910 46 L HN 0.076 nan 8.230 nan 0.000 0.437 47 F N 0.549 120.564 119.950 0.107 0.000 2.126 47 F HA -0.258 4.183 4.527 -0.143 0.000 0.299 47 F C 2.566 178.408 175.800 0.071 0.000 1.096 47 F CA 0.920 58.977 58.000 0.096 0.000 1.255 47 F CB -0.113 38.912 39.000 0.042 0.000 0.997 47 F HN 0.145 nan 8.300 nan 0.000 0.479 48 E N 0.206 120.539 120.200 0.220 0.000 2.051 48 E HA -0.277 4.042 4.350 -0.051 0.000 0.192 48 E C 2.008 178.635 176.600 0.045 0.000 0.991 48 E CA 1.370 57.833 56.400 0.105 0.000 0.799 48 E CB -0.271 29.465 29.700 0.060 0.000 0.748 48 E HN 0.465 nan 8.360 nan 0.000 0.449 49 E N 0.113 120.301 120.200 -0.019 0.000 2.085 49 E HA -0.207 4.113 4.350 -0.051 0.000 0.194 49 E C 1.133 177.601 176.600 -0.219 0.000 0.994 49 E CA 1.114 57.404 56.400 -0.183 0.000 0.801 49 E CB -0.006 29.479 29.700 -0.358 0.000 0.743 49 E HN 0.320 nan 8.360 nan 0.000 0.453 50 Y N -0.634 119.719 120.300 0.089 0.000 2.466 50 Y HA 0.279 4.797 4.550 -0.052 0.000 0.272 50 Y C 1.278 177.219 175.900 0.068 0.000 1.169 50 Y CA 0.467 58.623 58.100 0.093 0.000 1.285 50 Y CB 0.835 39.374 38.460 0.132 0.000 1.078 50 Y HN 0.214 nan 8.280 nan 0.000 0.523 51 G N 0.409 109.303 108.800 0.156 0.000 2.221 51 G HA2 -0.126 3.803 3.960 -0.051 0.000 0.265 51 G HA3 -0.126 3.803 3.960 -0.051 0.000 0.265 51 G C 0.177 175.108 174.900 0.052 0.000 1.041 51 G CA 0.187 45.339 45.100 0.087 0.000 0.807 51 G HN 0.646 nan 8.290 nan 0.000 0.502 52 A N -0.962 121.894 122.820 0.060 0.000 2.313 52 A HA 0.940 5.230 4.320 -0.051 0.000 0.323 52 A C -0.117 177.333 177.584 -0.223 0.000 1.133 52 A CA -0.752 51.224 52.037 -0.102 0.000 0.847 52 A CB 1.358 20.285 19.000 -0.121 0.000 1.308 52 A HN 0.758 nan 8.150 nan 0.000 0.475 53 I N 0.341 120.665 120.570 -0.410 0.000 2.545 53 I HA 0.264 4.403 4.170 -0.051 0.000 0.292 53 I C 0.514 176.266 176.117 -0.609 0.000 1.040 53 I CA -0.531 60.532 61.300 -0.395 0.000 1.068 53 I CB 2.205 40.060 38.000 -0.243 0.000 1.251 53 I HN 0.638 nan 8.210 nan 0.000 0.424 54 S N 4.121 119.525 115.700 -0.493 0.000 2.575 54 S HA 0.101 4.541 4.470 -0.051 0.000 0.295 54 S C 1.168 175.672 174.600 -0.160 0.000 1.267 54 S CA 0.326 58.336 58.200 -0.318 0.000 1.074 54 S CB 0.874 64.111 63.200 0.062 0.000 0.829 54 S HN 0.729 nan 8.310 nan 0.000 0.497 55 A N 7.589 130.324 122.820 -0.141 0.000 1.872 55 A HA 0.139 4.429 4.320 -0.051 0.000 0.214 55 A C -0.427 177.200 177.584 0.071 0.000 1.187 55 A CA 0.990 53.036 52.037 0.015 0.000 0.614 55 A CB -1.705 17.362 19.000 0.112 0.000 0.826 55 A HN 0.711 nan 8.150 nan 0.000 0.442 56 P HA -0.182 nan 4.420 nan 0.000 0.215 56 P C 1.363 178.695 177.300 0.053 0.000 1.157 56 P CA 1.186 64.239 63.100 -0.078 0.000 0.874 56 P CB -0.110 31.433 31.700 -0.262 0.000 0.790 57 I N -2.040 118.583 120.570 0.088 0.000 2.163 57 I HA -0.256 3.883 4.170 -0.051 0.000 0.240 57 I C 2.702 178.878 176.117 0.098 0.000 1.081 57 I CA 1.391 62.747 61.300 0.094 0.000 1.353 57 I CB -0.879 37.173 38.000 0.087 0.000 1.054 57 I HN 0.097 nan 8.210 nan 0.000 0.407 58 H N 1.173 120.253 119.070 0.017 0.000 2.293 58 H HA -0.190 4.330 4.556 -0.060 0.000 0.300 58 H C 1.521 176.885 175.328 0.060 0.000 1.082 58 H CA 2.391 58.453 56.048 0.024 0.000 1.308 58 H CB 0.059 29.815 29.762 -0.010 0.000 1.375 58 H HN 0.293 nan 8.280 nan 0.000 0.495 59 D N -0.359 120.177 120.400 0.227 0.000 2.183 59 D HA -0.052 4.557 4.640 -0.051 0.000 0.205 59 D C 1.528 177.887 176.300 0.098 0.000 0.962 59 D CA 0.866 54.969 54.000 0.171 0.000 0.849 59 D CB 0.233 41.166 40.800 0.222 0.000 0.978 59 D HN 0.395 nan 8.370 nan 0.000 0.488 60 E N -0.254 120.017 120.200 0.119 0.000 2.601 60 E HA 0.081 4.400 4.350 -0.051 0.000 0.219 60 E C -0.042 176.710 176.600 0.253 0.000 0.964 60 E CA -0.126 56.393 56.400 0.199 0.000 1.050 60 E CB 0.327 30.179 29.700 0.253 0.000 1.068 60 E HN 0.003 nan 8.360 nan 0.000 0.496 61 N N 0.850 119.637 118.700 0.145 0.000 2.735 61 N HA -0.237 4.472 4.740 -0.051 0.000 0.248 61 N C -0.824 174.757 175.510 0.119 0.000 1.083 61 N CA 0.143 53.268 53.050 0.125 0.000 0.703 61 N CB -1.917 36.647 38.487 0.128 0.000 1.005 61 N HN 0.180 nan 8.380 nan 0.000 0.550 62 F N 1.377 121.202 119.950 -0.207 0.000 2.484 62 F HA 0.331 4.916 4.527 0.097 0.000 0.360 62 F C -1.375 174.201 175.800 -0.374 0.000 1.101 62 F CA -1.786 55.830 58.000 -0.640 0.000 1.251 62 F CB 0.755 39.280 39.000 -0.793 0.000 1.132 62 F HN 0.077 nan 8.300 nan 0.000 0.570 63 P HA 0.290 nan 4.420 nan 0.000 0.225 63 P C -0.627 176.365 177.300 -0.512 0.000 1.813 63 P CA 0.148 62.910 63.100 -0.563 0.000 1.013 63 P CB -0.059 31.352 31.700 -0.481 0.000 1.961 64 G N 1.304 110.004 108.800 -0.165 0.000 2.384 64 G HA2 0.034 3.963 3.960 -0.051 0.000 0.300 64 G HA3 0.034 3.963 3.960 -0.051 0.000 0.300 64 G C 0.206 175.241 174.900 0.226 0.000 1.582 64 G CA -0.444 44.697 45.100 0.068 0.000 0.875 64 G HN -0.031 nan 8.290 nan 0.000 0.628 65 Q N -0.709 119.189 119.800 0.164 0.000 2.079 65 Q HA 0.001 4.311 4.340 -0.051 0.000 0.200 65 Q C 1.666 177.796 176.000 0.216 0.000 0.974 65 Q CA 2.014 57.947 55.803 0.217 0.000 0.840 65 Q CB -0.161 28.686 28.738 0.182 0.000 0.898 65 Q HN 0.929 nan 8.270 nan 0.000 0.430 66 T N -3.343 111.294 114.554 0.140 0.000 2.864 66 T HA 0.501 4.821 4.350 -0.051 0.000 0.289 66 T C -0.463 174.242 174.700 0.009 0.000 1.082 66 T CA -0.991 61.140 62.100 0.052 0.000 1.009 66 T CB 1.756 70.649 68.868 0.041 0.000 1.234 66 T HN 0.084 nan 8.240 nan 0.000 0.526 67 C N 1.561 120.798 119.300 -0.105 0.000 2.273 67 C HA 0.690 5.120 4.460 -0.051 0.000 0.328 67 C C 0.006 175.020 174.990 0.040 0.000 1.275 67 C CA -0.772 58.197 59.018 -0.083 0.000 1.704 67 C CB -1.501 26.122 27.740 -0.194 0.000 2.326 67 C HN 0.720 nan 8.230 nan 0.000 0.517 68 I N 3.232 123.855 120.570 0.089 0.000 2.410 68 I HA 0.298 4.437 4.170 -0.051 0.000 0.286 68 I C -0.153 176.007 176.117 0.071 0.000 1.009 68 I CA 0.341 61.681 61.300 0.067 0.000 1.111 68 I CB 1.317 39.351 38.000 0.057 0.000 1.262 68 I HN 0.576 nan 8.210 nan 0.000 0.443 69 S N 5.414 121.146 115.700 0.053 0.000 2.478 69 S HA 0.657 5.097 4.470 -0.051 0.000 0.312 69 S C -0.368 174.242 174.600 0.017 0.000 1.094 69 S CA -0.665 57.570 58.200 0.060 0.000 1.081 69 S CB 2.038 65.292 63.200 0.091 0.000 1.007 69 S HN 0.272 nan 8.310 nan 0.000 0.475 70 V N 4.147 124.074 119.914 0.022 0.000 2.540 70 V HA 0.463 4.553 4.120 -0.051 0.000 0.302 70 V C 0.568 176.678 176.094 0.026 0.000 1.035 70 V CA -0.760 61.537 62.300 -0.006 0.000 0.873 70 V CB 1.426 33.241 31.823 -0.013 0.000 0.992 70 V HN 0.964 nan 8.190 nan 0.000 0.428 71 N N 3.259 121.974 118.700 0.025 0.000 2.741 71 N HA -0.302 4.407 4.740 -0.051 0.000 0.171 71 N C 1.696 177.283 175.510 0.127 0.000 0.354 71 N CA 2.259 55.363 53.050 0.090 0.000 1.736 71 N CB -0.730 37.805 38.487 0.080 0.000 1.330 71 N HN 0.979 nan 8.380 nan 0.000 0.399 72 E N 3.017 123.274 120.200 0.095 0.000 2.268 72 E HA -0.092 4.228 4.350 -0.051 0.000 0.195 72 E C -0.184 176.458 176.600 0.070 0.000 0.995 72 E CA 1.097 57.539 56.400 0.070 0.000 0.836 72 E CB -0.368 29.361 29.700 0.049 0.000 0.763 72 E HN 0.689 nan 8.360 nan 0.000 0.491 73 E N 0.588 120.835 120.200 0.079 0.000 2.259 73 E HA 0.222 4.541 4.350 -0.051 0.000 0.281 73 E C 0.432 177.095 176.600 0.105 0.000 1.027 73 E CA -0.318 56.137 56.400 0.092 0.000 0.838 73 E CB 2.241 31.994 29.700 0.089 0.000 1.066 73 E HN -0.086 nan 8.360 nan 0.000 0.401 74 V N 1.601 121.591 119.914 0.127 0.000 2.922 74 V HA 0.268 4.357 4.120 -0.051 0.000 0.242 74 V C 0.299 176.519 176.094 0.211 0.000 1.094 74 V CA 0.872 63.271 62.300 0.164 0.000 1.106 74 V CB 0.444 32.339 31.823 0.120 0.000 0.799 74 V HN 0.731 nan 8.190 nan 0.000 0.474 75 A N -1.956 120.953 122.820 0.150 0.000 2.612 75 A HA 0.651 4.941 4.320 -0.051 0.000 0.293 75 A C 0.013 177.595 177.584 -0.003 0.000 1.075 75 A CA -0.171 51.913 52.037 0.079 0.000 0.680 75 A CB 0.449 19.443 19.000 -0.011 0.000 1.279 75 A HN 0.555 nan 8.150 nan 0.000 0.411 76 H N -0.925 118.142 119.070 -0.004 0.000 2.861 76 H HA -0.189 4.335 4.556 -0.053 0.000 0.289 76 H C 0.962 176.373 175.328 0.140 0.000 1.176 76 H CA 0.207 56.225 56.048 -0.050 0.000 1.146 76 H CB -1.172 28.505 29.762 -0.141 0.000 1.330 76 H HN 1.259 nan 8.280 nan 0.000 0.379 77 G N 0.779 109.714 108.800 0.225 0.000 2.441 77 G HA2 0.379 4.308 3.960 -0.051 0.000 0.243 77 G HA3 0.379 4.308 3.960 -0.051 0.000 0.243 77 G C 0.310 175.375 174.900 0.276 0.000 1.281 77 G CA -0.431 44.793 45.100 0.206 0.000 0.854 77 G HN 0.332 nan 8.290 nan 0.000 0.560 78 I N 3.547 124.217 120.570 0.167 0.000 2.312 78 I HA 0.160 4.300 4.170 -0.051 0.000 0.291 78 I C -1.886 174.247 176.117 0.027 0.000 1.031 78 I CA -1.796 59.520 61.300 0.026 0.000 1.293 78 I CB 1.701 39.614 38.000 -0.146 0.000 1.403 78 I HN 0.245 nan 8.210 nan 0.000 0.484 79 P HA 0.032 nan 4.420 nan 0.000 0.265 79 P C -0.403 176.893 177.300 -0.006 0.000 1.193 79 P CA 0.250 63.367 63.100 0.027 0.000 0.765 79 P CB 0.657 32.379 31.700 0.037 0.000 0.823 80 S N 1.600 117.301 115.700 0.002 0.000 2.800 80 S HA 0.354 4.794 4.470 -0.051 0.000 0.293 80 S C 0.381 174.982 174.600 0.002 0.000 1.209 80 S CA -0.836 57.362 58.200 -0.004 0.000 0.884 80 S CB 0.959 64.158 63.200 -0.001 0.000 1.244 80 S HN 0.207 nan 8.310 nan 0.000 0.540 81 K N 0.250 120.651 120.400 0.001 0.000 2.525 81 K HA 0.105 4.394 4.320 -0.051 0.000 0.192 81 K C 0.793 177.397 176.600 0.007 0.000 1.029 81 K CA -0.025 56.264 56.287 0.003 0.000 1.029 81 K CB -0.157 32.344 32.500 0.002 0.000 0.814 81 K HN 0.385 nan 8.250 nan 0.000 0.503 82 R N 1.928 122.433 120.500 0.009 0.000 2.502 82 R HA -0.014 4.295 4.340 -0.051 0.000 0.292 82 R C -0.609 175.698 176.300 0.010 0.000 0.998 82 R CA 0.053 56.160 56.100 0.012 0.000 1.056 82 R CB 0.402 30.711 30.300 0.016 0.000 0.939 82 R HN -0.129 nan 8.270 nan 0.000 0.411 83 V N 7.084 127.003 119.914 0.009 0.000 2.509 83 V HA 0.224 4.313 4.120 -0.051 0.000 0.284 83 V C 0.280 176.379 176.094 0.008 0.000 1.047 83 V CA -0.832 61.473 62.300 0.009 0.000 0.952 83 V CB 1.310 33.138 31.823 0.008 0.000 0.988 83 V HN 0.646 nan 8.190 nan 0.000 0.469 84 I N 7.236 127.811 120.570 0.009 0.000 2.588 84 I HA 0.350 4.490 4.170 -0.051 0.000 0.283 84 I C 0.648 176.769 176.117 0.006 0.000 1.119 84 I CA 0.417 61.721 61.300 0.007 0.000 1.419 84 I CB 0.492 38.503 38.000 0.018 0.000 1.394 84 I HN 0.610 nan 8.210 nan 0.000 0.562 85 R N 2.938 123.437 120.500 -0.001 0.000 2.854 85 R HA 0.292 4.602 4.340 -0.051 0.000 0.271 85 R C -0.561 175.736 176.300 -0.006 0.000 0.996 85 R CA -1.140 54.959 56.100 -0.001 0.000 0.961 85 R CB 1.698 31.997 30.300 -0.001 0.000 1.182 85 R HN 0.475 nan 8.270 nan 0.000 0.479 86 E N -0.037 120.161 120.200 -0.004 0.000 2.529 86 E HA 0.072 4.391 4.350 -0.051 0.000 0.259 86 E C 0.815 177.402 176.600 -0.021 0.000 0.966 86 E CA 1.864 58.260 56.400 -0.007 0.000 0.937 86 E CB 0.122 29.819 29.700 -0.004 0.000 0.923 86 E HN 0.754 nan 8.360 nan 0.000 0.468 87 G N 3.737 112.517 108.800 -0.032 0.000 2.176 87 G HA2 -0.257 3.672 3.960 -0.051 0.000 0.253 87 G HA3 -0.257 3.672 3.960 -0.051 0.000 0.253 87 G C -0.223 174.619 174.900 -0.096 0.000 0.979 87 G CA 0.040 45.102 45.100 -0.063 0.000 0.641 87 G HN 0.635 nan 8.290 nan 0.000 0.530 88 D N 0.134 120.487 120.400 -0.078 0.000 2.443 88 D HA 0.371 4.981 4.640 -0.051 0.000 0.239 88 D C 0.473 176.672 176.300 -0.167 0.000 1.136 88 D CA -0.034 53.904 54.000 -0.103 0.000 0.879 88 D CB 1.250 42.002 40.800 -0.081 0.000 1.195 88 D HN 0.272 nan 8.370 nan 0.000 0.443 89 L N 3.711 124.824 121.223 -0.183 0.000 2.255 89 L HA 0.314 4.623 4.340 -0.051 0.000 0.289 89 L C -1.112 175.611 176.870 -0.245 0.000 1.046 89 L CA -0.401 54.306 54.840 -0.222 0.000 0.816 89 L CB 1.034 42.985 42.059 -0.179 0.000 1.197 89 L HN 0.072 nan 8.230 nan 0.000 0.427 90 V N 5.630 125.266 119.914 -0.465 0.000 2.495 90 V HA 0.484 4.573 4.120 -0.051 0.000 0.298 90 V C -0.221 175.574 176.094 -0.498 0.000 1.031 90 V CA -0.810 61.190 62.300 -0.500 0.000 0.871 90 V CB 1.732 33.137 31.823 -0.697 0.000 0.988 90 V HN 0.813 nan 8.190 nan 0.000 0.432 91 N N 4.705 123.286 118.700 -0.197 0.000 2.392 91 N HA 0.536 5.245 4.740 -0.051 0.000 0.283 91 N C -1.384 174.128 175.510 0.004 0.000 1.003 91 N CA -0.419 52.589 53.050 -0.069 0.000 0.892 91 N CB 1.593 40.086 38.487 0.010 0.000 1.193 91 N HN 0.623 nan 8.380 nan 0.000 0.487 92 I N 2.193 122.806 120.570 0.071 0.000 2.362 92 I HA 0.192 4.332 4.170 -0.051 0.000 0.289 92 I C -0.504 175.640 176.117 0.045 0.000 0.994 92 I CA -0.717 60.632 61.300 0.081 0.000 1.158 92 I CB 1.642 39.727 38.000 0.142 0.000 1.315 92 I HN 0.350 nan 8.210 nan 0.000 0.451 93 D N 6.897 127.317 120.400 0.033 0.000 2.440 93 D HA 0.368 4.978 4.640 -0.051 0.000 0.239 93 D C -1.144 175.169 176.300 0.022 0.000 1.084 93 D CA -0.274 53.741 54.000 0.025 0.000 0.843 93 D CB 2.038 42.872 40.800 0.058 0.000 1.097 93 D HN 0.099 nan 8.370 nan 0.000 0.531 94 V N 3.337 123.271 119.914 0.033 0.000 2.384 94 V HA 0.542 4.632 4.120 -0.051 0.000 0.287 94 V C 0.056 176.211 176.094 0.101 0.000 1.020 94 V CA -0.610 61.741 62.300 0.086 0.000 0.850 94 V CB 1.347 33.216 31.823 0.077 0.000 0.987 94 V HN 0.659 nan 8.190 nan 0.000 0.436 95 S N 3.365 119.135 115.700 0.116 0.000 2.541 95 S HA 0.990 5.429 4.470 -0.051 0.000 0.280 95 S C -0.627 173.965 174.600 -0.014 0.000 1.112 95 S CA -0.230 58.020 58.200 0.082 0.000 0.925 95 S CB 2.398 65.658 63.200 0.100 0.000 1.067 95 S HN 1.528 nan 8.310 nan 0.000 0.479 96 A N 1.516 124.273 122.820 -0.106 0.000 2.586 96 A HA 0.842 5.132 4.320 -0.051 0.000 0.290 96 A C -1.537 175.769 177.584 -0.464 0.000 1.086 96 A CA -1.008 50.798 52.037 -0.384 0.000 0.665 96 A CB 0.934 19.538 19.000 -0.659 0.000 1.279 96 A HN 1.811 nan 8.150 nan 0.000 0.423 97 L N -1.682 119.152 121.223 -0.648 0.000 2.371 97 L HA 0.977 5.286 4.340 -0.051 0.000 0.262 97 L C -0.728 175.882 176.870 -0.433 0.000 1.006 97 L CA -0.775 53.617 54.840 -0.746 0.000 0.818 97 L CB 2.224 43.469 42.059 -1.356 0.000 1.354 97 L HN 0.780 nan 8.230 nan 0.000 0.415 98 K N 1.946 122.190 120.400 -0.260 0.000 2.565 98 K HA 0.353 4.642 4.320 -0.051 0.000 0.251 98 K C -0.799 175.791 176.600 -0.018 0.000 0.956 98 K CA -0.556 55.658 56.287 -0.122 0.000 0.809 98 K CB 1.220 33.688 32.500 -0.054 0.000 1.267 98 K HN 0.861 nan 8.250 nan 0.000 0.438 99 N N 2.532 121.223 118.700 -0.015 0.000 2.708 99 N HA -0.217 4.493 4.740 -0.051 0.000 0.249 99 N C 0.506 176.059 175.510 0.072 0.000 1.097 99 N CA 1.738 54.822 53.050 0.057 0.000 0.710 99 N CB -1.212 37.347 38.487 0.119 0.000 1.032 99 N HN 1.121 nan 8.380 nan 0.000 0.551 100 G N -2.455 106.292 108.800 -0.088 0.000 2.176 100 G HA2 -0.356 3.573 3.960 -0.051 0.000 0.253 100 G HA3 -0.356 3.573 3.960 -0.051 0.000 0.253 100 G C -0.207 174.478 174.900 -0.358 0.000 0.979 100 G CA 0.626 45.588 45.100 -0.229 0.000 0.641 100 G HN 0.476 nan 8.290 nan 0.000 0.530 101 Y N -0.635 119.665 120.300 -0.001 0.000 2.446 101 Y HA 0.736 5.253 4.550 -0.055 0.000 0.338 101 Y C 0.361 176.277 175.900 0.026 0.000 1.055 101 Y CA -1.115 57.043 58.100 0.098 0.000 1.101 101 Y CB 1.268 39.762 38.460 0.057 0.000 1.221 101 Y HN 0.146 nan 8.280 nan 0.000 0.460 102 Y N 0.491 120.859 120.300 0.113 0.000 2.549 102 Y HA 0.808 5.313 4.550 -0.074 0.000 0.339 102 Y C -0.083 175.857 175.900 0.067 0.000 1.053 102 Y CA -1.198 56.931 58.100 0.048 0.000 1.105 102 Y CB 2.038 40.516 38.460 0.030 0.000 1.258 102 Y HN 0.646 nan 8.280 nan 0.000 0.478 103 A N 1.239 124.176 122.820 0.195 0.000 2.515 103 A HA 0.687 4.976 4.320 -0.051 0.000 0.296 103 A C -2.016 175.655 177.584 0.144 0.000 1.094 103 A CA -0.546 51.578 52.037 0.144 0.000 0.718 103 A CB 1.907 20.959 19.000 0.087 0.000 1.307 103 A HN 0.623 nan 8.150 nan 0.000 0.408 104 D N -0.085 120.388 120.400 0.123 0.000 2.764 104 D HA 0.608 5.218 4.640 -0.051 0.000 0.227 104 D C -1.192 175.141 176.300 0.055 0.000 1.347 104 D CA 0.342 54.414 54.000 0.120 0.000 0.953 104 D CB 1.878 42.794 40.800 0.193 0.000 1.476 104 D HN 0.622 nan 8.370 nan 0.000 0.585 105 T N 1.277 115.836 114.554 0.008 0.000 2.853 105 T HA 0.830 5.150 4.350 -0.051 0.000 0.311 105 T C -0.997 173.635 174.700 -0.114 0.000 1.307 105 T CA -0.301 61.736 62.100 -0.105 0.000 1.019 105 T CB 1.377 70.168 68.868 -0.128 0.000 1.264 105 T HN 0.470 nan 8.240 nan 0.000 0.497 106 G N 1.602 110.275 108.800 -0.211 0.000 2.698 106 G HA2 0.703 4.633 3.960 -0.051 0.000 0.293 106 G HA3 0.703 4.633 3.960 -0.051 0.000 0.293 106 G C -2.047 172.743 174.900 -0.183 0.000 1.437 106 G CA -0.524 44.492 45.100 -0.140 0.000 0.852 106 G HN 0.929 nan 8.290 nan 0.000 0.499 107 I N 0.109 120.639 120.570 -0.067 0.000 2.722 107 I HA 0.619 4.758 4.170 -0.051 0.000 0.292 107 I C -0.769 175.416 176.117 0.114 0.000 1.267 107 I CA -0.496 60.798 61.300 -0.010 0.000 1.036 107 I CB 2.211 40.212 38.000 0.002 0.000 1.281 107 I HN 0.469 nan 8.210 nan 0.000 0.423 108 S N 6.528 122.274 115.700 0.077 0.000 2.509 108 S HA 0.844 5.283 4.470 -0.051 0.000 0.297 108 S C -1.035 173.647 174.600 0.137 0.000 1.118 108 S CA -0.406 57.807 58.200 0.022 0.000 1.074 108 S CB 1.229 64.413 63.200 -0.027 0.000 1.038 108 S HN 0.456 nan 8.310 nan 0.000 0.498 109 F N -0.479 119.451 119.950 -0.034 0.000 2.713 109 F HA 0.771 5.260 4.527 -0.064 0.000 0.311 109 F C -1.427 174.348 175.800 -0.041 0.000 1.141 109 F CA -1.339 56.639 58.000 -0.037 0.000 0.939 109 F CB 0.508 39.485 39.000 -0.038 0.000 1.325 109 F HN 0.226 nan 8.300 nan 0.000 0.453 110 V N 2.192 122.160 119.914 0.090 0.000 2.472 110 V HA 0.483 4.572 4.120 -0.051 0.000 0.290 110 V C -0.328 175.832 176.094 0.111 0.000 1.037 110 V CA -0.974 61.321 62.300 -0.009 0.000 0.908 110 V CB 1.498 33.302 31.823 -0.031 0.000 0.985 110 V HN 0.711 nan 8.190 nan 0.000 0.454 111 V N 5.706 125.642 119.914 0.037 0.000 2.389 111 V HA 0.571 4.661 4.120 -0.051 0.000 0.264 111 V C 1.214 177.331 176.094 0.038 0.000 1.049 111 V CA 1.114 63.466 62.300 0.086 0.000 0.932 111 V CB -0.111 31.741 31.823 0.048 0.000 1.011 111 V HN 1.293 nan 8.190 nan 0.000 0.475 112 G N 6.168 114.996 108.800 0.047 0.000 2.622 112 G HA2 -0.254 3.675 3.960 -0.051 0.000 0.307 112 G HA3 -0.254 3.675 3.960 -0.051 0.000 0.307 112 G C -0.116 174.787 174.900 0.005 0.000 1.226 112 G CA 0.398 45.510 45.100 0.020 0.000 0.997 112 G HN 0.706 nan 8.290 nan 0.000 0.551 113 E N -0.098 120.098 120.200 -0.007 0.000 2.199 113 E HA 0.580 4.900 4.350 -0.051 0.000 0.269 113 E C -0.301 176.279 176.600 -0.032 0.000 0.899 113 E CA -0.152 56.237 56.400 -0.018 0.000 0.772 113 E CB 1.992 31.685 29.700 -0.012 0.000 1.155 113 E HN 0.521 nan 8.360 nan 0.000 0.408 114 S N 0.971 116.640 115.700 -0.052 0.000 2.651 114 S HA 0.103 4.543 4.470 -0.051 0.000 0.291 114 S C 0.469 175.040 174.600 -0.049 0.000 1.141 114 S CA -0.673 57.484 58.200 -0.072 0.000 1.027 114 S CB 0.874 63.991 63.200 -0.139 0.000 1.043 114 S HN 0.638 nan 8.310 nan 0.000 0.530 115 D N 1.127 121.505 120.400 -0.036 0.000 2.347 115 D HA 0.022 4.631 4.640 -0.051 0.000 0.215 115 D C -0.107 176.188 176.300 -0.009 0.000 0.976 115 D CA 0.390 54.382 54.000 -0.014 0.000 0.884 115 D CB -0.139 40.661 40.800 0.001 0.000 0.915 115 D HN 0.397 nan 8.370 nan 0.000 0.526 116 D N 0.261 120.642 120.400 -0.031 0.000 2.440 116 D HA 0.220 4.829 4.640 -0.051 0.000 0.239 116 D C -1.930 174.341 176.300 -0.048 0.000 1.084 116 D CA -2.290 51.703 54.000 -0.010 0.000 0.843 116 D CB 2.175 42.998 40.800 0.039 0.000 1.097 116 D HN -0.204 nan 8.370 nan 0.000 0.531 117 P HA -0.082 nan 4.420 nan 0.000 0.228 117 P C 1.329 178.624 177.300 -0.009 0.000 1.151 117 P CA 0.407 63.498 63.100 -0.016 0.000 0.770 117 P CB 0.142 31.845 31.700 0.004 0.000 0.786 118 M N -0.063 119.550 119.600 0.022 0.000 2.213 118 M HA -0.128 4.322 4.480 -0.051 0.000 0.263 118 M C 1.653 177.962 176.300 0.015 0.000 1.062 118 M CA 1.790 57.139 55.300 0.081 0.000 1.105 118 M CB -0.665 32.080 32.600 0.241 0.000 1.385 118 M HN -0.237 nan 8.290 nan 0.000 0.417 119 K N -0.711 119.577 120.400 -0.186 0.000 2.026 119 K HA -0.221 4.069 4.320 -0.051 0.000 0.208 119 K C 2.125 178.660 176.600 -0.108 0.000 1.048 119 K CA 1.747 57.864 56.287 -0.283 0.000 0.929 119 K CB -0.317 31.896 32.500 -0.478 0.000 0.713 119 K HN 0.347 nan 8.250 nan 0.000 0.439 120 Q N 1.663 121.417 119.800 -0.076 0.000 2.119 120 Q HA -0.146 4.164 4.340 -0.051 0.000 0.201 120 Q C 1.830 177.832 176.000 0.003 0.000 0.972 120 Q CA 1.647 57.435 55.803 -0.025 0.000 0.847 120 Q CB 0.002 28.730 28.738 -0.016 0.000 0.903 120 Q HN 0.139 nan 8.270 nan 0.000 0.433 121 K N -0.465 119.942 120.400 0.010 0.000 2.032 121 K HA -0.155 4.134 4.320 -0.051 0.000 0.209 121 K C 1.827 178.452 176.600 0.042 0.000 1.048 121 K CA 1.827 58.132 56.287 0.030 0.000 0.927 121 K CB -0.216 32.308 32.500 0.039 0.000 0.712 121 K HN 0.282 nan 8.250 nan 0.000 0.441 122 V N -0.914 119.033 119.914 0.055 0.000 2.515 122 V HA -0.246 3.844 4.120 -0.051 0.000 0.250 122 V C 2.265 178.390 176.094 0.052 0.000 1.058 122 V CA 1.647 63.988 62.300 0.069 0.000 1.064 122 V CB -1.146 30.740 31.823 0.105 0.000 0.675 122 V HN 0.387 nan 8.190 nan 0.000 0.461 123 C N 0.864 120.185 119.300 0.036 0.000 2.446 123 C HA -0.091 4.339 4.460 -0.051 0.000 0.277 123 C C 2.565 177.578 174.990 0.038 0.000 1.275 123 C CA 1.195 60.233 59.018 0.033 0.000 1.727 123 C CB -1.181 26.579 27.740 0.033 0.000 2.010 123 C HN 0.608 nan 8.230 nan 0.000 0.486 124 D N 0.754 121.176 120.400 0.036 0.000 2.117 124 D HA -0.105 4.505 4.640 -0.051 0.000 0.197 124 D C 2.161 178.488 176.300 0.044 0.000 0.987 124 D CA 1.162 55.184 54.000 0.037 0.000 0.829 124 D CB -0.439 40.379 40.800 0.030 0.000 0.961 124 D HN 0.300 nan 8.370 nan 0.000 0.460 125 V N 1.174 121.115 119.914 0.045 0.000 2.548 125 V HA -0.119 3.970 4.120 -0.051 0.000 0.249 125 V C 2.470 178.602 176.094 0.063 0.000 1.055 125 V CA 1.414 63.744 62.300 0.050 0.000 1.065 125 V CB -0.630 31.220 31.823 0.045 0.000 0.681 125 V HN 0.155 nan 8.190 nan 0.000 0.462 126 A N 0.035 122.893 122.820 0.062 0.000 1.933 126 A HA -0.210 4.079 4.320 -0.051 0.000 0.218 126 A C 2.399 180.039 177.584 0.093 0.000 1.175 126 A CA 2.458 54.535 52.037 0.067 0.000 0.628 126 A CB -0.867 18.152 19.000 0.032 0.000 0.814 126 A HN 0.493 nan 8.150 nan 0.000 0.444 127 T N -0.036 114.565 114.554 0.079 0.000 2.737 127 T HA -0.130 4.189 4.350 -0.051 0.000 0.265 127 T C 1.961 176.748 174.700 0.146 0.000 1.038 127 T CA 1.720 63.882 62.100 0.104 0.000 1.144 127 T CB -0.294 68.615 68.868 0.067 0.000 0.866 127 T HN 0.433 nan 8.240 nan 0.000 0.434 128 M N 0.828 120.488 119.600 0.100 0.000 2.159 128 M HA -0.054 4.396 4.480 -0.051 0.000 0.263 128 M C 2.792 179.146 176.300 0.091 0.000 1.063 128 M CA 1.430 56.781 55.300 0.086 0.000 1.110 128 M CB -0.446 32.188 32.600 0.056 0.000 1.374 128 M HN 0.321 nan 8.290 nan 0.000 0.411 129 A N 0.055 122.935 122.820 0.100 0.000 1.902 129 A HA -0.213 4.077 4.320 -0.051 0.000 0.217 129 A C 1.983 179.628 177.584 0.101 0.000 1.181 129 A CA 1.473 53.565 52.037 0.092 0.000 0.623 129 A CB -1.007 18.054 19.000 0.102 0.000 0.818 129 A HN 0.532 nan 8.150 nan 0.000 0.443 130 F N 0.919 120.889 119.950 0.033 0.000 2.102 130 F HA -0.158 4.341 4.527 -0.046 0.000 0.298 130 F C 2.194 178.015 175.800 0.035 0.000 1.105 130 F CA 2.225 60.249 58.000 0.041 0.000 1.239 130 F CB -0.287 38.749 39.000 0.061 0.000 0.991 130 F HN 0.361 nan 8.300 nan 0.000 0.474 131 E N 0.081 120.374 120.200 0.155 0.000 2.058 131 E HA -0.249 4.070 4.350 -0.051 0.000 0.194 131 E C 1.843 178.401 176.600 -0.070 0.000 0.997 131 E CA 1.481 57.912 56.400 0.051 0.000 0.801 131 E CB -0.301 29.460 29.700 0.102 0.000 0.746 131 E HN 0.420 nan 8.360 nan 0.000 0.450 132 N N 0.472 119.148 118.700 -0.040 0.000 2.244 132 N HA -0.098 4.612 4.740 -0.051 0.000 0.183 132 N C 1.591 177.047 175.510 -0.090 0.000 1.016 132 N CA 1.175 54.197 53.050 -0.047 0.000 0.866 132 N CB -0.299 38.181 38.487 -0.012 0.000 0.980 132 N HN 0.148 nan 8.380 nan 0.000 0.430 133 A N 1.599 124.333 122.820 -0.144 0.000 1.873 133 A HA -0.067 4.222 4.320 -0.051 0.000 0.215 133 A C 2.182 179.627 177.584 -0.231 0.000 1.186 133 A CA 1.159 53.093 52.037 -0.173 0.000 0.616 133 A CB -0.726 18.156 19.000 -0.197 0.000 0.823 133 A HN 0.418 nan 8.150 nan 0.000 0.442 134 I N -2.908 117.435 120.570 -0.378 0.000 2.676 134 I HA 0.063 4.202 4.170 -0.051 0.000 0.259 134 I C 2.191 178.209 176.117 -0.165 0.000 1.194 134 I CA 1.125 62.235 61.300 -0.317 0.000 1.473 134 I CB -0.364 37.367 38.000 -0.447 0.000 1.096 134 I HN 0.154 nan 8.210 nan 0.000 0.443 135 A N 1.796 124.538 122.820 -0.130 0.000 2.070 135 A HA -0.085 4.205 4.320 -0.051 0.000 0.220 135 A C 2.127 179.673 177.584 -0.064 0.000 1.159 135 A CA 1.189 53.180 52.037 -0.076 0.000 0.656 135 A CB -0.339 18.627 19.000 -0.056 0.000 0.800 135 A HN 0.375 nan 8.150 nan 0.000 0.453 136 K N -0.344 120.012 120.400 -0.073 0.000 2.379 136 K HA 0.169 4.458 4.320 -0.051 0.000 0.194 136 K C 0.053 176.624 176.600 -0.048 0.000 1.031 136 K CA 0.129 56.384 56.287 -0.053 0.000 1.037 136 K CB -0.071 32.400 32.500 -0.048 0.000 0.824 136 K HN 0.273 nan 8.250 nan 0.000 0.516 137 V N 2.719 122.595 119.914 -0.062 0.000 2.405 137 V HA 0.173 4.262 4.120 -0.051 0.000 0.264 137 V C 0.133 176.205 176.094 -0.036 0.000 1.048 137 V CA 0.018 62.287 62.300 -0.051 0.000 0.966 137 V CB 0.146 31.928 31.823 -0.068 0.000 1.015 137 V HN 0.117 nan 8.190 nan 0.000 0.477 138 K N 5.042 125.427 120.400 -0.025 0.000 2.575 138 K HA 0.456 4.745 4.320 -0.051 0.000 0.279 138 K C -2.989 173.604 176.600 -0.012 0.000 0.969 138 K CA -2.033 54.243 56.287 -0.018 0.000 0.868 138 K CB 2.910 35.400 32.500 -0.017 0.000 1.457 138 K HN 0.208 nan 8.250 nan 0.000 0.426 139 P HA 0.023 nan 4.420 nan 0.000 0.265 139 P C 0.308 177.606 177.300 -0.004 0.000 1.193 139 P CA 1.106 64.202 63.100 -0.005 0.000 0.765 139 P CB 0.530 32.228 31.700 -0.004 0.000 0.823 140 G N 1.478 110.277 108.800 -0.002 0.000 2.217 140 G HA2 -0.225 3.705 3.960 -0.051 0.000 0.246 140 G HA3 -0.225 3.705 3.960 -0.051 0.000 0.246 140 G C 0.359 175.260 174.900 0.002 0.000 0.990 140 G CA 0.327 45.427 45.100 0.001 0.000 0.627 140 G HN 0.810 nan 8.290 nan 0.000 0.522 141 T N -0.735 113.819 114.554 -0.000 0.000 2.904 141 T HA 0.600 4.920 4.350 -0.051 0.000 0.290 141 T C 0.299 175.005 174.700 0.009 0.000 1.018 141 T CA -0.147 61.954 62.100 0.002 0.000 1.075 141 T CB 1.703 70.568 68.868 -0.005 0.000 0.986 141 T HN 0.398 nan 8.240 nan 0.000 0.523 142 K N 1.460 121.872 120.400 0.021 0.000 2.368 142 K HA 0.183 4.473 4.320 -0.051 0.000 0.282 142 K C 0.946 177.565 176.600 0.031 0.000 1.035 142 K CA -0.639 55.669 56.287 0.034 0.000 0.973 142 K CB 0.877 33.416 32.500 0.066 0.000 0.957 142 K HN 0.438 nan 8.250 nan 0.000 0.474 143 L N 3.503 124.740 121.223 0.023 0.000 2.127 143 L HA -0.224 4.086 4.340 -0.051 0.000 0.211 143 L C 2.070 178.958 176.870 0.030 0.000 1.089 143 L CA 1.975 56.824 54.840 0.015 0.000 0.757 143 L CB -0.538 41.525 42.059 0.006 0.000 0.899 143 L HN 0.818 nan 8.230 nan 0.000 0.434 144 S N -1.496 114.239 115.700 0.058 0.000 2.469 144 S HA -0.133 4.306 4.470 -0.051 0.000 0.238 144 S C 1.735 176.446 174.600 0.184 0.000 0.998 144 S CA 0.936 59.206 58.200 0.118 0.000 0.957 144 S CB -0.843 62.453 63.200 0.160 0.000 0.764 144 S HN 0.559 nan 8.310 nan 0.000 0.514 145 N N 1.504 120.270 118.700 0.110 0.000 2.453 145 N HA 0.125 4.834 4.740 -0.051 0.000 0.183 145 N C 1.466 176.995 175.510 0.032 0.000 1.041 145 N CA 0.895 53.978 53.050 0.055 0.000 0.900 145 N CB -0.310 38.187 38.487 0.017 0.000 0.961 145 N HN 0.521 nan 8.380 nan 0.000 0.443 146 I N 0.377 120.964 120.570 0.030 0.000 2.162 146 I HA -0.116 4.023 4.170 -0.051 0.000 0.238 146 I C 2.499 178.644 176.117 0.046 0.000 1.076 146 I CA 1.087 62.393 61.300 0.010 0.000 1.353 146 I CB -0.598 37.399 38.000 -0.005 0.000 1.063 146 I HN 0.084 nan 8.210 nan 0.000 0.408 147 G N 0.672 109.509 108.800 0.063 0.000 2.442 147 G HA2 -0.306 3.623 3.960 -0.051 0.000 0.219 147 G HA3 -0.306 3.623 3.960 -0.051 0.000 0.219 147 G C 1.691 176.692 174.900 0.167 0.000 1.141 147 G CA 0.927 46.081 45.100 0.091 0.000 0.763 147 G HN 0.283 nan 8.290 nan 0.000 0.554 148 K N 0.481 120.983 120.400 0.170 0.000 2.063 148 K HA -0.001 4.289 4.320 -0.051 0.000 0.208 148 K C 2.796 179.454 176.600 0.097 0.000 1.048 148 K CA 1.383 57.748 56.287 0.130 0.000 0.928 148 K CB -0.312 32.164 32.500 -0.040 0.000 0.713 148 K HN 0.221 nan 8.250 nan 0.000 0.442 149 A N 0.367 123.222 122.820 0.058 0.000 1.898 149 A HA -0.092 4.197 4.320 -0.051 0.000 0.216 149 A C 2.237 179.862 177.584 0.068 0.000 1.181 149 A CA 1.541 53.600 52.037 0.037 0.000 0.620 149 A CB -0.607 18.393 19.000 0.000 0.000 0.819 149 A HN 0.169 nan 8.150 nan 0.000 0.442 150 V N -0.278 119.696 119.914 0.099 0.000 2.295 150 V HA -0.286 3.803 4.120 -0.051 0.000 0.246 150 V C 2.539 178.731 176.094 0.162 0.000 1.049 150 V CA 2.229 64.605 62.300 0.125 0.000 1.024 150 V CB -0.964 30.949 31.823 0.151 0.000 0.648 150 V HN 0.783 nan 8.190 nan 0.000 0.447 151 H N -0.016 119.125 119.070 0.119 0.000 2.389 151 H HA -0.143 4.382 4.556 -0.052 0.000 0.299 151 H C 2.408 177.787 175.328 0.085 0.000 1.081 151 H CA 1.643 57.768 56.048 0.127 0.000 1.345 151 H CB -0.002 29.867 29.762 0.178 0.000 1.393 151 H HN 0.424 nan 8.280 nan 0.000 0.520 152 N N 0.306 119.067 118.700 0.100 0.000 2.120 152 N HA -0.122 4.588 4.740 -0.051 0.000 0.188 152 N C 1.544 177.038 175.510 -0.027 0.000 1.024 152 N CA 1.775 54.837 53.050 0.020 0.000 0.852 152 N CB -0.162 38.346 38.487 0.036 0.000 1.003 152 N HN 0.296 nan 8.380 nan 0.000 0.424 153 T N 0.915 115.470 114.554 0.001 0.000 2.746 153 T HA -0.040 4.280 4.350 -0.051 0.000 0.267 153 T C 1.961 176.649 174.700 -0.020 0.000 1.039 153 T CA 1.458 63.559 62.100 0.001 0.000 1.142 153 T CB -0.447 68.438 68.868 0.028 0.000 0.866 153 T HN 0.439 nan 8.240 nan 0.000 0.444 154 A N 1.885 124.679 122.820 -0.044 0.000 1.877 154 A HA -0.131 4.159 4.320 -0.051 0.000 0.216 154 A C 2.258 179.776 177.584 -0.109 0.000 1.186 154 A CA 2.042 54.039 52.037 -0.065 0.000 0.620 154 A CB -0.567 18.387 19.000 -0.076 0.000 0.822 154 A HN 0.332 nan 8.150 nan 0.000 0.443 155 R N 0.155 120.535 120.500 -0.199 0.000 2.096 155 R HA -0.116 4.194 4.340 -0.051 0.000 0.235 155 R C 2.107 178.367 176.300 -0.067 0.000 1.127 155 R CA 2.081 58.089 56.100 -0.153 0.000 0.968 155 R CB -0.782 29.411 30.300 -0.178 0.000 0.861 155 R HN 0.681 nan 8.270 nan 0.000 0.440 156 Q N -0.390 119.381 119.800 -0.049 0.000 2.291 156 Q HA -0.044 4.265 4.340 -0.051 0.000 0.206 156 Q C 0.367 176.360 176.000 -0.013 0.000 0.976 156 Q CA 1.146 56.936 55.803 -0.022 0.000 0.875 156 Q CB 0.070 28.801 28.738 -0.013 0.000 0.927 156 Q HN 0.432 nan 8.270 nan 0.000 0.450 157 N N 0.405 119.096 118.700 -0.015 0.000 2.282 157 N HA 0.016 4.725 4.740 -0.051 0.000 0.240 157 N C -1.001 174.508 175.510 -0.001 0.000 1.182 157 N CA 0.146 53.195 53.050 -0.002 0.000 0.874 157 N CB 0.943 39.434 38.487 0.007 0.000 1.126 157 N HN 0.087 nan 8.380 nan 0.000 0.516 158 D N 1.006 121.400 120.400 -0.011 0.000 2.772 158 D HA -0.178 4.432 4.640 -0.051 0.000 0.233 158 D C -0.126 176.172 176.300 -0.002 0.000 1.143 158 D CA 0.883 54.879 54.000 -0.006 0.000 0.700 158 D CB -1.124 39.678 40.800 0.003 0.000 1.076 158 D HN 0.389 nan 8.370 nan 0.000 0.430 159 L N -1.114 120.103 121.223 -0.010 0.000 2.256 159 L HA 0.547 4.857 4.340 -0.051 0.000 0.261 159 L C 0.701 177.567 176.870 -0.008 0.000 1.022 159 L CA -0.979 53.864 54.840 0.005 0.000 0.828 159 L CB 1.502 43.575 42.059 0.023 0.000 1.374 159 L HN -0.308 nan 8.230 nan 0.000 0.436 160 K N 0.370 120.784 120.400 0.024 0.000 2.313 160 K HA 0.711 5.001 4.320 -0.051 0.000 0.235 160 K C -1.035 175.625 176.600 0.100 0.000 1.035 160 K CA -0.625 55.693 56.287 0.051 0.000 0.868 160 K CB 2.584 35.116 32.500 0.053 0.000 1.232 160 K HN 0.396 nan 8.250 nan 0.000 0.459 161 V N -1.845 118.167 119.914 0.165 0.000 2.919 161 V HA 0.536 4.626 4.120 -0.051 0.000 0.316 161 V C -0.113 176.088 176.094 0.178 0.000 1.077 161 V CA -1.057 61.371 62.300 0.213 0.000 0.977 161 V CB 1.577 33.587 31.823 0.312 0.000 1.039 161 V HN 0.455 nan 8.190 nan 0.000 0.441 162 I N 3.168 123.851 120.570 0.188 0.000 2.308 162 I HA 0.327 4.467 4.170 -0.051 0.000 0.293 162 I C 1.235 177.436 176.117 0.140 0.000 1.078 162 I CA 0.162 61.521 61.300 0.099 0.000 1.292 162 I CB 0.726 38.711 38.000 -0.026 0.000 1.423 162 I HN 0.866 nan 8.210 nan 0.000 0.493 163 K N 4.165 124.642 120.400 0.130 0.000 2.217 163 K HA -0.074 4.215 4.320 -0.051 0.000 0.202 163 K C 1.088 177.792 176.600 0.174 0.000 1.051 163 K CA 0.844 57.237 56.287 0.178 0.000 0.952 163 K CB 0.111 32.590 32.500 -0.035 0.000 0.736 163 K HN 0.599 nan 8.250 nan 0.000 0.453 164 N N 0.871 119.606 118.700 0.058 0.000 2.251 164 N HA 0.029 4.738 4.740 -0.051 0.000 0.217 164 N C -0.277 175.191 175.510 -0.070 0.000 1.124 164 N CA 0.049 53.093 53.050 -0.009 0.000 0.843 164 N CB 0.186 38.639 38.487 -0.056 0.000 1.024 164 N HN 0.049 nan 8.380 nan 0.000 0.501 165 L N 0.464 121.651 121.223 -0.061 0.000 2.362 165 L HA 0.563 4.872 4.340 -0.051 0.000 0.271 165 L C -0.087 176.877 176.870 0.156 0.000 1.002 165 L CA -0.616 54.172 54.840 -0.086 0.000 0.818 165 L CB 2.159 43.885 42.059 -0.554 0.000 1.298 165 L HN 0.142 nan 8.230 nan 0.000 0.420 166 T N -1.050 113.676 114.554 0.287 0.000 2.841 166 T HA 0.673 4.992 4.350 -0.051 0.000 0.296 166 T C 0.008 174.954 174.700 0.409 0.000 1.166 166 T CA -0.426 61.885 62.100 0.353 0.000 1.007 166 T CB 1.784 70.889 68.868 0.395 0.000 1.253 166 T HN 0.614 nan 8.240 nan 0.000 0.511 167 G N -0.222 108.763 108.800 0.308 0.000 2.535 167 G HA2 0.667 4.596 3.960 -0.051 0.000 0.282 167 G HA3 0.667 4.596 3.960 -0.051 0.000 0.282 167 G C -0.671 174.365 174.900 0.225 0.000 1.350 167 G CA -0.398 44.829 45.100 0.212 0.000 1.039 167 G HN 1.452 nan 8.290 nan 0.000 0.509 168 H N -4.362 114.736 119.070 0.047 0.000 3.020 168 H HA 0.498 5.017 4.556 -0.063 0.000 0.303 168 H C 0.037 175.309 175.328 -0.094 0.000 1.332 168 H CA -0.702 55.300 56.048 -0.077 0.000 1.282 168 H CB 0.269 29.994 29.762 -0.062 0.000 1.928 168 H HN 0.878 nan 8.280 nan 0.000 0.519 169 G N 0.296 109.041 108.800 -0.091 0.000 2.554 169 G HA2 0.429 4.359 3.960 -0.051 0.000 0.238 169 G HA3 0.429 4.359 3.960 -0.051 0.000 0.238 169 G C -0.721 174.188 174.900 0.016 0.000 1.259 169 G CA 0.290 45.343 45.100 -0.078 0.000 0.843 169 G HN 0.790 nan 8.290 nan 0.000 0.582 170 V N 0.810 120.727 119.914 0.005 0.000 3.216 170 V HA 0.825 4.914 4.120 -0.051 0.000 0.302 170 V C 0.631 176.744 176.094 0.031 0.000 1.286 170 V CA 0.900 63.226 62.300 0.044 0.000 1.048 170 V CB 1.735 33.621 31.823 0.104 0.000 1.081 170 V HN 1.873 nan 8.190 nan 0.000 0.442 171 G N 2.378 111.194 108.800 0.027 0.000 4.220 171 G HA2 -0.087 3.842 3.960 -0.051 0.000 0.197 171 G HA3 -0.087 3.842 3.960 -0.051 0.000 0.197 171 G C 0.305 175.284 174.900 0.131 0.000 1.518 171 G CA 0.297 45.476 45.100 0.132 0.000 0.955 171 G HN 0.858 nan 8.290 nan 0.000 0.353 172 L N 1.836 123.028 121.223 -0.052 0.000 2.640 172 L HA 0.513 4.822 4.340 -0.051 0.000 0.230 172 L C 1.016 177.668 176.870 -0.363 0.000 1.123 172 L CA 0.897 55.666 54.840 -0.118 0.000 0.900 172 L CB 0.604 42.597 42.059 -0.110 0.000 1.146 172 L HN 0.575 nan 8.230 nan 0.000 0.484 173 S N -2.619 112.619 115.700 -0.770 0.000 2.655 173 S HA 0.266 4.705 4.470 -0.051 0.000 0.266 173 S C -0.026 174.023 174.600 -0.919 0.000 1.149 173 S CA -0.773 56.762 58.200 -1.108 0.000 0.818 173 S CB 0.964 63.931 63.200 -0.389 0.000 1.130 173 S HN -0.067 nan 8.310 nan 0.000 0.476 174 L N 0.763 121.653 121.223 -0.555 0.000 2.492 174 L HA 0.238 4.548 4.340 -0.051 0.000 0.223 174 L C 0.476 177.301 176.870 -0.076 0.000 1.132 174 L CA 0.835 55.577 54.840 -0.164 0.000 0.850 174 L CB -0.093 41.949 42.059 -0.028 0.000 0.966 174 L HN 0.781 nan 8.230 nan 0.000 0.454 175 H N 0.662 119.624 119.070 -0.179 0.000 3.181 175 H HA 0.305 4.827 4.556 -0.058 0.000 0.331 175 H C -1.319 173.964 175.328 -0.075 0.000 0.988 175 H CA -0.368 55.604 56.048 -0.126 0.000 1.449 175 H CB 1.142 30.796 29.762 -0.181 0.000 1.749 175 H HN 0.263 nan 8.280 nan 0.000 0.501 176 E N 3.036 123.028 120.200 -0.348 0.000 2.460 176 E HA 0.639 4.959 4.350 -0.051 0.000 0.277 176 E C -1.056 175.382 176.600 -0.271 0.000 1.010 176 E CA -1.401 54.863 56.400 -0.226 0.000 0.838 176 E CB 1.411 31.045 29.700 -0.111 0.000 1.448 176 E HN 0.435 nan 8.360 nan 0.000 0.462 177 A N 1.148 123.882 122.820 -0.144 0.000 2.498 177 A HA 0.391 4.680 4.320 -0.051 0.000 0.239 177 A C -2.148 175.382 177.584 -0.089 0.000 1.068 177 A CA -0.841 51.132 52.037 -0.108 0.000 0.766 177 A CB -0.649 18.322 19.000 -0.049 0.000 1.003 177 A HN 0.366 nan 8.150 nan 0.000 0.497 178 P HA 0.301 nan 4.420 nan 0.000 0.275 178 P C 0.700 177.925 177.300 -0.125 0.000 1.227 178 P CA 0.286 63.349 63.100 -0.062 0.000 0.781 178 P CB 1.160 32.846 31.700 -0.023 0.000 0.906 179 A N 3.030 125.790 122.820 -0.099 0.000 1.940 179 A HA -0.138 4.152 4.320 -0.051 0.000 0.219 179 A C 0.690 178.066 177.584 -0.348 0.000 1.176 179 A CA 1.449 53.369 52.037 -0.194 0.000 0.631 179 A CB -0.816 18.211 19.000 0.044 0.000 0.814 179 A HN 0.638 nan 8.150 nan 0.000 0.446 180 H N -1.834 117.287 119.070 0.084 0.000 2.877 180 H HA 0.424 4.951 4.556 -0.049 0.000 0.347 180 H C -1.657 173.696 175.328 0.043 0.000 1.042 180 H CA -0.633 55.474 56.048 0.100 0.000 1.276 180 H CB 1.747 31.556 29.762 0.079 0.000 1.681 180 H HN -0.017 nan 8.280 nan 0.000 0.521 181 V N 5.819 125.829 119.914 0.161 0.000 2.294 181 V HA 0.179 4.269 4.120 -0.051 0.000 0.272 181 V C 0.715 176.863 176.094 0.091 0.000 1.027 181 V CA -0.464 61.889 62.300 0.087 0.000 0.823 181 V CB 0.489 32.347 31.823 0.058 0.000 1.030 181 V HN 0.480 nan 8.190 nan 0.000 0.457 182 L N 3.717 124.935 121.223 -0.009 0.000 2.464 182 L HA 0.355 4.664 4.340 -0.051 0.000 0.264 182 L C 1.159 178.012 176.870 -0.028 0.000 1.199 182 L CA -0.284 54.486 54.840 -0.117 0.000 0.818 182 L CB 0.400 42.139 42.059 -0.534 0.000 1.102 182 L HN 0.512 nan 8.230 nan 0.000 0.473 183 N N 0.457 119.204 118.700 0.078 0.000 2.268 183 N HA 0.095 4.805 4.740 -0.051 0.000 0.204 183 N C -0.887 174.810 175.510 0.312 0.000 1.124 183 N CA 0.190 53.376 53.050 0.227 0.000 0.838 183 N CB 0.206 38.890 38.487 0.328 0.000 0.994 183 N HN 0.536 nan 8.380 nan 0.000 0.489 184 Y N -3.083 117.289 120.300 0.120 0.000 2.670 184 Y HA 0.463 4.982 4.550 -0.052 0.000 0.334 184 Y C -1.259 174.709 175.900 0.113 0.000 1.185 184 Y CA -1.821 56.325 58.100 0.076 0.000 1.053 184 Y CB 0.436 38.844 38.460 -0.085 0.000 1.298 184 Y HN -0.163 nan 8.280 nan 0.000 0.459 185 F N 2.910 122.910 119.950 0.083 0.000 2.424 185 F HA 0.341 4.837 4.527 -0.052 0.000 0.356 185 F C -0.367 175.463 175.800 0.050 0.000 1.110 185 F CA -0.241 57.770 58.000 0.018 0.000 1.161 185 F CB 0.505 39.532 39.000 0.045 0.000 1.115 185 F HN 0.669 nan 8.300 nan 0.000 0.507 186 D N 9.113 129.133 120.400 -0.633 0.000 2.427 186 D HA 0.286 4.896 4.640 -0.051 0.000 0.226 186 D C -1.919 173.800 176.300 -0.969 0.000 1.076 186 D CA -2.717 50.926 54.000 -0.595 0.000 0.849 186 D CB 1.627 42.235 40.800 -0.320 0.000 1.052 186 D HN 0.242 nan 8.370 nan 0.000 0.515 187 P HA -0.053 nan 4.420 nan 0.000 0.230 187 P C 0.481 177.622 177.300 -0.263 0.000 1.158 187 P CA 0.643 63.322 63.100 -0.701 0.000 0.769 187 P CB 0.379 31.918 31.700 -0.269 0.000 0.807 188 K N -0.701 119.564 120.400 -0.225 0.000 2.393 188 K HA 0.046 4.335 4.320 -0.051 0.000 0.193 188 K C 0.525 177.069 176.600 -0.093 0.000 1.026 188 K CA -0.098 56.121 56.287 -0.114 0.000 1.064 188 K CB -0.004 32.443 32.500 -0.089 0.000 0.833 188 K HN 0.026 nan 8.250 nan 0.000 0.521 189 D N 1.715 122.039 120.400 -0.127 0.000 2.343 189 D HA 0.046 4.656 4.640 -0.051 0.000 0.255 189 D C 0.127 176.407 176.300 -0.032 0.000 1.187 189 D CA 0.323 54.278 54.000 -0.076 0.000 0.875 189 D CB 0.970 41.715 40.800 -0.093 0.000 1.136 189 D HN -0.080 nan 8.370 nan 0.000 0.469 190 K N 1.422 121.814 120.400 -0.015 0.000 2.358 190 K HA 0.106 4.396 4.320 -0.051 0.000 0.200 190 K C 0.272 176.875 176.600 0.006 0.000 1.030 190 K CA -0.148 56.141 56.287 0.003 0.000 1.097 190 K CB 0.534 33.035 32.500 0.002 0.000 0.862 190 K HN 0.336 nan 8.250 nan 0.000 0.534 191 T N 2.519 117.073 114.554 0.001 0.000 2.908 191 T HA 0.057 4.377 4.350 -0.051 0.000 0.301 191 T C 0.151 174.855 174.700 0.007 0.000 1.019 191 T CA 0.513 62.615 62.100 0.003 0.000 1.152 191 T CB 0.343 69.211 68.868 0.001 0.000 0.966 191 T HN 0.068 nan 8.240 nan 0.000 0.540 192 L N 3.121 124.348 121.223 0.006 0.000 2.322 192 L HA 0.569 4.879 4.340 -0.051 0.000 0.269 192 L C 0.137 177.008 176.870 0.002 0.000 1.012 192 L CA -1.223 53.620 54.840 0.006 0.000 0.815 192 L CB 1.247 43.310 42.059 0.006 0.000 1.295 192 L HN 0.395 nan 8.230 nan 0.000 0.438 193 L N 1.069 122.292 121.223 -0.000 0.000 2.395 193 L HA 0.492 4.802 4.340 -0.051 0.000 0.269 193 L C 0.323 177.191 176.870 -0.003 0.000 1.133 193 L CA -0.247 54.591 54.840 -0.004 0.000 0.812 193 L CB 1.341 43.396 42.059 -0.008 0.000 1.125 193 L HN 0.706 nan 8.230 nan 0.000 0.452 194 T N -2.056 112.496 114.554 -0.003 0.000 2.901 194 T HA 0.343 4.663 4.350 -0.051 0.000 0.293 194 T C -0.512 174.187 174.700 -0.001 0.000 1.084 194 T CA -0.977 61.123 62.100 -0.001 0.000 1.008 194 T CB 1.926 70.795 68.868 0.001 0.000 1.170 194 T HN 0.475 nan 8.240 nan 0.000 0.509 195 E N 0.212 120.412 120.200 -0.000 0.000 2.493 195 E HA 0.400 4.720 4.350 -0.051 0.000 0.255 195 E C 1.451 178.053 176.600 0.003 0.000 0.999 195 E CA 1.572 57.972 56.400 0.000 0.000 0.934 195 E CB -0.573 29.127 29.700 -0.000 0.000 0.940 195 E HN 1.313 nan 8.360 nan 0.000 0.473 196 G N 3.908 112.710 108.800 0.003 0.000 2.175 196 G HA2 -0.338 3.591 3.960 -0.051 0.000 0.244 196 G HA3 -0.338 3.591 3.960 -0.051 0.000 0.244 196 G C 0.383 175.290 174.900 0.011 0.000 0.982 196 G CA 0.160 45.264 45.100 0.008 0.000 0.641 196 G HN 0.627 nan 8.290 nan 0.000 0.527 197 M N 1.723 121.327 119.600 0.007 0.000 2.238 197 M HA 0.483 4.932 4.480 -0.051 0.000 0.350 197 M C -0.056 176.249 176.300 0.007 0.000 1.321 197 M CA 0.170 55.472 55.300 0.005 0.000 1.097 197 M CB 0.743 33.342 32.600 -0.002 0.000 1.713 197 M HN 0.023 nan 8.290 nan 0.000 0.455 198 V N 7.361 127.282 119.914 0.011 0.000 2.384 198 V HA 0.489 4.578 4.120 -0.051 0.000 0.287 198 V C -0.223 175.869 176.094 -0.003 0.000 1.020 198 V CA -0.633 61.678 62.300 0.018 0.000 0.850 198 V CB 1.219 33.068 31.823 0.043 0.000 0.987 198 V HN 0.802 nan 8.190 nan 0.000 0.436 199 L N 3.566 124.783 121.223 -0.010 0.000 2.370 199 L HA 0.863 5.172 4.340 -0.051 0.000 0.266 199 L C 0.096 176.926 176.870 -0.067 0.000 1.002 199 L CA -0.880 53.929 54.840 -0.052 0.000 0.818 199 L CB 2.214 44.249 42.059 -0.040 0.000 1.325 199 L HN 0.666 nan 8.230 nan 0.000 0.418 200 A N 3.642 126.331 122.820 -0.218 0.000 2.253 200 A HA 0.693 4.982 4.320 -0.051 0.000 0.316 200 A C -0.535 176.956 177.584 -0.154 0.000 1.327 200 A CA -0.313 51.578 52.037 -0.244 0.000 0.917 200 A CB 0.025 18.664 19.000 -0.601 0.000 1.162 200 A HN 0.613 nan 8.150 nan 0.000 0.535 201 I N 3.088 123.689 120.570 0.052 0.000 2.330 201 I HA 0.276 4.416 4.170 -0.051 0.000 0.289 201 I C 0.045 176.282 176.117 0.200 0.000 1.001 201 I CA -0.085 61.295 61.300 0.134 0.000 1.193 201 I CB 1.371 39.467 38.000 0.160 0.000 1.345 201 I HN 0.833 nan 8.210 nan 0.000 0.461 202 E N 7.393 127.670 120.200 0.128 0.000 3.386 202 E HA 0.334 4.653 4.350 -0.051 0.000 0.236 202 E C -2.840 173.730 176.600 -0.050 0.000 1.227 202 E CA -1.862 54.547 56.400 0.015 0.000 0.970 202 E CB 0.673 30.373 29.700 0.000 0.000 1.343 202 E HN 0.207 nan 8.360 nan 0.000 0.397 203 P HA 0.013 nan 4.420 nan 0.000 0.265 203 P C -0.932 176.302 177.300 -0.109 0.000 1.193 203 P CA 0.232 63.375 63.100 0.072 0.000 0.765 203 P CB 0.221 31.996 31.700 0.124 0.000 0.823 204 F N 3.184 123.211 119.950 0.129 0.000 2.427 204 F HA 0.360 4.848 4.527 -0.065 0.000 0.348 204 F C 0.460 176.322 175.800 0.103 0.000 1.125 204 F CA -0.704 57.361 58.000 0.108 0.000 0.989 204 F CB 1.161 40.224 39.000 0.105 0.000 1.165 204 F HN 0.056 nan 8.300 nan 0.000 0.442 205 I N 2.595 123.298 120.570 0.221 0.000 2.378 205 I HA 0.308 4.447 4.170 -0.051 0.000 0.291 205 I C -0.086 176.120 176.117 0.148 0.000 0.992 205 I CA -0.389 61.007 61.300 0.159 0.000 1.154 205 I CB 1.477 39.542 38.000 0.109 0.000 1.315 205 I HN 0.436 nan 8.210 nan 0.000 0.448 206 S N 3.108 118.879 115.700 0.118 0.000 2.503 206 S HA 0.344 4.783 4.470 -0.051 0.000 0.301 206 S C 1.070 175.705 174.600 0.057 0.000 1.087 206 S CA -0.295 57.955 58.200 0.085 0.000 1.042 206 S CB 1.388 64.616 63.200 0.048 0.000 1.043 206 S HN 0.685 nan 8.310 nan 0.000 0.489 207 S N 3.621 119.351 115.700 0.050 0.000 2.481 207 S HA -0.001 4.438 4.470 -0.051 0.000 0.231 207 S C 0.935 175.523 174.600 -0.020 0.000 0.996 207 S CA 1.392 59.610 58.200 0.031 0.000 0.942 207 S CB -0.390 62.835 63.200 0.041 0.000 0.768 207 S HN 0.794 nan 8.310 nan 0.000 0.520 208 N N 0.586 119.257 118.700 -0.047 0.000 2.539 208 N HA 0.241 4.951 4.740 -0.051 0.000 0.326 208 N C -0.088 175.379 175.510 -0.072 0.000 0.622 208 N CA 0.476 53.490 53.050 -0.060 0.000 1.237 208 N CB -0.258 38.174 38.487 -0.093 0.000 1.806 208 N HN 0.349 nan 8.380 nan 0.000 1.552 209 A N 0.516 123.255 122.820 -0.135 0.000 2.540 209 A HA 0.347 4.636 4.320 -0.051 0.000 0.239 209 A C 0.996 178.497 177.584 -0.139 0.000 1.061 209 A CA 0.820 52.721 52.037 -0.226 0.000 0.758 209 A CB -0.067 18.714 19.000 -0.365 0.000 0.991 209 A HN 0.625 nan 8.150 nan 0.000 0.502 210 S N 0.880 116.531 115.700 -0.082 0.000 2.540 210 S HA 0.478 4.918 4.470 -0.051 0.000 0.218 210 S C 0.001 174.699 174.600 0.163 0.000 0.977 210 S CA 0.140 58.386 58.200 0.077 0.000 0.918 210 S CB -0.623 62.663 63.200 0.144 0.000 0.806 210 S HN 1.349 nan 8.310 nan 0.000 0.496 211 F N -0.526 119.388 119.950 -0.059 0.000 2.713 211 F HA 0.803 5.299 4.527 -0.052 0.000 0.311 211 F C -1.113 174.621 175.800 -0.110 0.000 1.141 211 F CA -1.649 56.293 58.000 -0.095 0.000 0.939 211 F CB 1.086 40.026 39.000 -0.099 0.000 1.325 211 F HN 0.000 nan 8.300 nan 0.000 0.453 212 V N -0.608 119.285 119.914 -0.036 0.000 2.881 212 V HA 0.993 5.083 4.120 -0.051 0.000 0.316 212 V C -0.351 175.744 176.094 0.002 0.000 1.070 212 V CA -0.058 62.169 62.300 -0.123 0.000 0.976 212 V CB 1.199 32.903 31.823 -0.198 0.000 1.038 212 V HN 1.312 nan 8.190 nan 0.000 0.446 213 T N -1.071 113.490 114.554 0.011 0.000 2.888 213 T HA 0.567 4.886 4.350 -0.051 0.000 0.288 213 T C -0.268 174.500 174.700 0.114 0.000 1.063 213 T CA -0.534 61.603 62.100 0.062 0.000 1.010 213 T CB 1.611 70.549 68.868 0.116 0.000 1.214 213 T HN 1.145 nan 8.240 nan 0.000 0.533 214 E N -0.086 120.193 120.200 0.132 0.000 2.465 214 E HA 0.387 4.707 4.350 -0.051 0.000 0.260 214 E C 0.687 177.380 176.600 0.154 0.000 0.980 214 E CA -0.139 56.377 56.400 0.193 0.000 0.927 214 E CB -0.087 29.687 29.700 0.123 0.000 0.934 214 E HN 0.811 nan 8.360 nan 0.000 0.459 215 G N 3.309 112.215 108.800 0.176 0.000 2.773 215 G HA2 0.005 3.935 3.960 -0.051 0.000 0.186 215 G HA3 0.005 3.935 3.960 -0.051 0.000 0.186 215 G C 0.313 175.268 174.900 0.092 0.000 1.411 215 G CA 0.018 45.193 45.100 0.125 0.000 1.054 215 G HN 0.721 nan 8.290 nan 0.000 0.579 216 K N -0.468 119.981 120.400 0.082 0.000 2.504 216 K HA 0.039 4.328 4.320 -0.051 0.000 0.195 216 K C 0.318 176.955 176.600 0.063 0.000 1.036 216 K CA 1.083 57.408 56.287 0.063 0.000 0.984 216 K CB -0.350 32.184 32.500 0.057 0.000 0.788 216 K HN 0.489 nan 8.250 nan 0.000 0.488 217 N N -0.536 118.212 118.700 0.080 0.000 3.243 217 N HA -0.049 4.660 4.740 -0.051 0.000 0.280 217 N C -0.038 175.509 175.510 0.062 0.000 1.545 217 N CA -0.849 52.246 53.050 0.075 0.000 0.854 217 N CB 0.535 39.085 38.487 0.105 0.000 1.612 217 N HN 0.017 nan 8.380 nan 0.000 0.577 218 E N -0.876 119.326 120.200 0.004 0.000 2.516 218 E HA -0.070 4.249 4.350 -0.051 0.000 0.199 218 E C -0.139 176.305 176.600 -0.260 0.000 1.069 218 E CA 0.671 56.984 56.400 -0.144 0.000 0.876 218 E CB -0.188 29.355 29.700 -0.262 0.000 0.843 218 E HN 0.752 nan 8.360 nan 0.000 0.530 219 W N 1.444 122.753 121.300 0.014 0.000 2.922 219 W HA 0.425 5.084 4.660 -0.001 0.000 0.260 219 W C 1.084 177.531 176.519 -0.120 0.000 1.088 219 W CA 0.232 57.579 57.345 0.003 0.000 1.694 219 W CB 0.028 29.545 29.460 0.095 0.000 1.064 219 W HN -0.024 nan 8.180 nan 0.000 0.611 220 A N 1.312 124.262 122.820 0.217 0.000 2.511 220 A HA 0.293 4.583 4.320 -0.051 0.000 0.242 220 A C -1.092 176.549 177.584 0.096 0.000 1.069 220 A CA 0.226 52.326 52.037 0.105 0.000 0.763 220 A CB -0.316 18.772 19.000 0.146 0.000 1.001 220 A HN 0.063 nan 8.150 nan 0.000 0.498 221 F N 1.176 121.191 119.950 0.107 0.000 2.420 221 F HA 0.506 5.010 4.527 -0.038 0.000 0.342 221 F C 0.764 176.569 175.800 0.009 0.000 1.113 221 F CA -0.628 57.384 58.000 0.022 0.000 1.059 221 F CB 1.372 40.327 39.000 -0.075 0.000 1.128 221 F HN 0.719 nan 8.300 nan 0.000 0.475 222 E N -0.284 120.033 120.200 0.196 0.000 2.446 222 E HA 0.605 4.925 4.350 -0.051 0.000 0.267 222 E C -1.038 175.563 176.600 0.001 0.000 0.955 222 E CA -1.127 55.325 56.400 0.085 0.000 0.842 222 E CB 2.338 32.083 29.700 0.075 0.000 1.504 222 E HN 0.500 nan 8.360 nan 0.000 0.438 223 T N -2.295 112.230 114.554 -0.049 0.000 2.863 223 T HA 0.311 4.630 4.350 -0.051 0.000 0.285 223 T C 0.398 175.037 174.700 -0.101 0.000 1.009 223 T CA -0.727 61.288 62.100 -0.141 0.000 0.989 223 T CB 1.643 70.385 68.868 -0.209 0.000 1.004 223 T HN 0.209 nan 8.240 nan 0.000 0.455 224 S N 1.238 116.875 115.700 -0.105 0.000 2.428 224 S HA -0.063 4.377 4.470 -0.051 0.000 0.230 224 S C 1.472 176.026 174.600 -0.077 0.000 1.014 224 S CA 1.222 59.387 58.200 -0.059 0.000 0.957 224 S CB -0.350 62.834 63.200 -0.028 0.000 0.784 224 S HN 0.975 nan 8.310 nan 0.000 0.499 225 D N 0.332 120.660 120.400 -0.120 0.000 2.328 225 D HA 0.079 4.688 4.640 -0.051 0.000 0.226 225 D C 0.061 176.265 176.300 -0.160 0.000 1.066 225 D CA -0.024 53.901 54.000 -0.126 0.000 0.861 225 D CB -0.457 40.261 40.800 -0.138 0.000 0.912 225 D HN -0.011 nan 8.370 nan 0.000 0.521 226 K N -0.234 120.079 120.400 -0.145 0.000 3.077 226 K HA -0.161 4.129 4.320 -0.051 0.000 0.264 226 K C -0.375 176.033 176.600 -0.320 0.000 1.008 226 K CA 0.560 56.752 56.287 -0.158 0.000 0.740 226 K CB -2.277 30.155 32.500 -0.112 0.000 1.273 226 K HN 0.154 nan 8.250 nan 0.000 0.477 227 S N 0.223 115.751 115.700 -0.286 0.000 2.576 227 S HA 0.243 4.682 4.470 -0.051 0.000 0.272 227 S C 0.233 174.672 174.600 -0.269 0.000 1.352 227 S CA -0.222 57.767 58.200 -0.350 0.000 1.021 227 S CB 0.160 63.242 63.200 -0.196 0.000 0.887 227 S HN 0.206 nan 8.310 nan 0.000 0.542 228 F N 1.597 121.542 119.950 -0.008 0.000 2.411 228 F HA 0.469 4.964 4.527 -0.054 0.000 0.355 228 F C 0.192 176.004 175.800 0.019 0.000 1.117 228 F CA -0.994 57.007 58.000 0.002 0.000 1.139 228 F CB 0.391 39.390 39.000 -0.001 0.000 1.120 228 F HN 0.068 nan 8.300 nan 0.000 0.493 229 V N 2.689 122.734 119.914 0.219 0.000 2.656 229 V HA 0.866 4.956 4.120 -0.051 0.000 0.307 229 V C -0.299 175.895 176.094 0.167 0.000 1.051 229 V CA -1.032 61.377 62.300 0.181 0.000 0.893 229 V CB 1.631 33.562 31.823 0.180 0.000 0.999 229 V HN 0.896 nan 8.190 nan 0.000 0.426 230 A N 3.572 126.478 122.820 0.143 0.000 2.374 230 A HA 0.859 5.149 4.320 -0.051 0.000 0.317 230 A C -0.834 176.752 177.584 0.003 0.000 1.094 230 A CA -0.603 51.476 52.037 0.069 0.000 0.765 230 A CB 1.979 21.004 19.000 0.043 0.000 1.268 230 A HN 0.736 nan 8.150 nan 0.000 0.438 231 Q N 1.708 121.438 119.800 -0.117 0.000 2.375 231 Q HA 0.585 4.895 4.340 -0.051 0.000 0.271 231 Q C -2.000 173.856 176.000 -0.241 0.000 1.074 231 Q CA -0.604 54.970 55.803 -0.382 0.000 0.808 231 Q CB 1.585 29.905 28.738 -0.696 0.000 1.327 231 Q HN 0.617 nan 8.270 nan 0.000 0.441 232 I N 3.042 123.465 120.570 -0.244 0.000 2.468 232 I HA 0.378 4.517 4.170 -0.051 0.000 0.285 232 I C -0.610 175.332 176.117 -0.291 0.000 1.039 232 I CA -0.302 60.853 61.300 -0.242 0.000 1.074 232 I CB 1.758 39.661 38.000 -0.161 0.000 1.228 232 I HN 0.746 nan 8.210 nan 0.000 0.436 233 E N 6.219 126.183 120.200 -0.393 0.000 2.248 233 E HA 0.503 4.822 4.350 -0.051 0.000 0.267 233 E C -1.449 174.829 176.600 -0.536 0.000 0.877 233 E CA -0.451 55.766 56.400 -0.306 0.000 0.759 233 E CB 1.935 31.543 29.700 -0.153 0.000 1.182 233 E HN 0.532 nan 8.360 nan 0.000 0.418 234 H N 1.308 120.302 119.070 -0.126 0.000 2.980 234 H HA 0.305 4.837 4.556 -0.041 0.000 0.367 234 H C -0.947 174.416 175.328 0.058 0.000 1.206 234 H CA -0.663 55.345 56.048 -0.068 0.000 1.126 234 H CB 2.333 32.029 29.762 -0.111 0.000 1.838 234 H HN 0.411 nan 8.280 nan 0.000 0.552 235 T N 2.339 117.011 114.554 0.197 0.000 2.767 235 T HA 0.384 4.704 4.350 -0.051 0.000 0.288 235 T C -0.026 174.754 174.700 0.133 0.000 0.963 235 T CA -0.512 61.665 62.100 0.129 0.000 1.019 235 T CB 0.440 69.372 68.868 0.106 0.000 0.923 235 T HN 0.150 nan 8.240 nan 0.000 0.468 236 V N 5.201 125.177 119.914 0.103 0.000 2.588 236 V HA 0.515 4.605 4.120 -0.051 0.000 0.304 236 V C -0.238 175.881 176.094 0.041 0.000 1.042 236 V CA -0.919 61.429 62.300 0.080 0.000 0.877 236 V CB 1.877 33.750 31.823 0.083 0.000 0.996 236 V HN 0.791 nan 8.190 nan 0.000 0.425 237 I N 4.129 124.716 120.570 0.029 0.000 2.354 237 I HA 0.386 4.525 4.170 -0.051 0.000 0.292 237 I C -0.278 175.843 176.117 0.006 0.000 0.989 237 I CA -0.867 60.443 61.300 0.017 0.000 1.188 237 I CB 1.917 39.926 38.000 0.015 0.000 1.342 237 I HN 0.279 nan 8.210 nan 0.000 0.457 238 V N 5.504 125.419 119.914 0.001 0.000 2.427 238 V HA 0.290 4.379 4.120 -0.051 0.000 0.268 238 V C 0.545 176.636 176.094 -0.005 0.000 1.046 238 V CA -0.044 62.253 62.300 -0.006 0.000 0.970 238 V CB 0.720 32.538 31.823 -0.008 0.000 1.001 238 V HN 0.916 nan 8.190 nan 0.000 0.476 239 T N 1.440 115.989 114.554 -0.007 0.000 2.901 239 T HA 0.427 4.747 4.350 -0.051 0.000 0.293 239 T C 0.875 175.570 174.700 -0.008 0.000 1.084 239 T CA -0.592 61.504 62.100 -0.006 0.000 1.008 239 T CB 1.970 70.834 68.868 -0.006 0.000 1.170 239 T HN 0.636 nan 8.240 nan 0.000 0.509 240 K N 0.526 120.922 120.400 -0.007 0.000 2.152 240 K HA -0.114 4.175 4.320 -0.051 0.000 0.206 240 K C 0.558 177.152 176.600 -0.009 0.000 1.048 240 K CA 1.641 57.923 56.287 -0.007 0.000 0.933 240 K CB -0.331 32.166 32.500 -0.006 0.000 0.721 240 K HN 0.561 nan 8.250 nan 0.000 0.447 241 D N 1.135 121.529 120.400 -0.009 0.000 2.340 241 D HA 0.141 4.751 4.640 -0.051 0.000 0.220 241 D C 0.668 176.961 176.300 -0.011 0.000 1.039 241 D CA 0.895 54.889 54.000 -0.010 0.000 0.866 241 D CB 0.748 41.542 40.800 -0.009 0.000 0.913 241 D HN 0.512 nan 8.370 nan 0.000 0.523 242 G N 1.768 110.560 108.800 -0.013 0.000 2.406 242 G HA2 -0.078 3.852 3.960 -0.051 0.000 0.680 242 G HA3 -0.078 3.852 3.960 -0.051 0.000 0.680 242 G C -3.077 171.814 174.900 -0.015 0.000 1.338 242 G CA -1.178 43.913 45.100 -0.016 0.000 0.941 242 G HN -0.200 nan 8.290 nan 0.000 0.633 243 P HA 0.448 nan 4.420 nan 0.000 0.271 243 P C -0.175 177.121 177.300 -0.006 0.000 1.216 243 P CA 0.015 63.106 63.100 -0.014 0.000 0.776 243 P CB 0.766 32.450 31.700 -0.026 0.000 0.881 244 I N 3.494 124.065 120.570 0.001 0.000 2.339 244 I HA 0.176 4.315 4.170 -0.051 0.000 0.290 244 I C -0.034 176.092 176.117 0.015 0.000 0.994 244 I CA -0.929 60.373 61.300 0.003 0.000 1.191 244 I CB 1.076 39.078 38.000 0.003 0.000 1.343 244 I HN 0.065 nan 8.210 nan 0.000 0.458 245 L N 7.045 128.270 121.223 0.004 0.000 2.259 245 L HA 0.270 4.579 4.340 -0.051 0.000 0.288 245 L C 0.940 177.820 176.870 0.016 0.000 1.051 245 L CA -0.038 54.804 54.840 0.003 0.000 0.824 245 L CB 0.820 42.816 42.059 -0.106 0.000 1.206 245 L HN 0.643 nan 8.230 nan 0.000 0.429 250 K N 1.612 122.034 120.400 0.036 0.000 2.274 250 K HA 0.762 5.052 4.320 -0.051 0.000 0.262 250 K C -0.668 175.940 176.600 0.013 0.000 0.961 250 K CA -0.923 55.349 56.287 -0.026 0.000 0.833 250 K CB 1.099 33.473 32.500 -0.210 0.000 1.102 250 K HN 0.285 nan 8.250 nan 0.000 0.436 251 I N 0.000 120.586 120.570 0.026 0.000 2.984 251 I HA 0.000 4.139 4.170 -0.051 0.000 0.288 251 I CA 0.000 61.333 61.300 0.056 0.000 1.566 251 I CB 0.000 38.035 38.000 0.059 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494