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 3oid_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEQNKCALVT GSSRGVGKAA AIRLAENGYN IVINYARSKK AALETAEEIE DATA SEQUENCE KLGVKVLVVK ANVGQPAKIK EMFQQIDETF GRLDVFVNNA ASGVLRPVME DATA SEQUENCE LEETHWDWTM NINAKALLFC AQEAAKLMEK NGGGHIVSIS SLGSIRYLEN DATA SEQUENCE YTTVGVSKAA LEALTRYLAV ELSPKQIIVN AVSGGAIDTD ALKHFPNRED DATA SEQUENCE LLEDARQNTP AGRMVEIKDM VDTVEFLVSS KADMIRGQTI IVDGGRSLLV DATA SEQUENCE L 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 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 E N 2.629 122.858 120.200 0.048 0.000 2.442 2 E HA -0.062 4.288 4.350 0.000 0.000 0.262 2 E C 0.193 176.774 176.600 -0.031 0.000 1.004 2 E CA 0.351 56.746 56.400 -0.009 0.000 0.928 2 E CB 1.212 30.847 29.700 -0.108 0.000 0.937 2 E HN 0.645 nan 8.360 nan 0.000 0.446 3 Q N 3.129 122.905 119.800 -0.041 0.000 2.119 3 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 3 Q C -0.111 175.847 176.000 -0.070 0.000 0.972 3 Q CA 1.473 57.249 55.803 -0.044 0.000 0.847 3 Q CB 0.163 28.878 28.738 -0.038 0.000 0.903 3 Q HN 0.469 nan 8.270 nan 0.000 0.433 4 N N 0.167 118.804 118.700 -0.105 0.000 2.508 4 N HA 0.175 4.915 4.740 0.000 0.000 0.285 4 N C -0.965 174.452 175.510 -0.154 0.000 1.144 4 N CA -0.612 52.352 53.050 -0.143 0.000 0.978 4 N CB 0.876 39.264 38.487 -0.165 0.000 1.180 4 N HN -0.007 nan 8.380 nan 0.000 0.484 5 K N 0.764 121.059 120.400 -0.175 0.000 2.380 5 K HA 0.158 4.478 4.320 0.000 0.000 0.267 5 K C -0.766 175.840 176.600 0.011 0.000 0.990 5 K CA 0.045 56.283 56.287 -0.082 0.000 0.946 5 K CB 0.345 32.770 32.500 -0.123 0.000 0.937 5 K HN 0.456 nan 8.250 nan 0.000 0.491 6 C N 1.083 120.458 119.300 0.126 0.000 2.634 6 C HA 0.751 5.211 4.460 0.000 0.000 0.313 6 C C -0.400 174.710 174.990 0.199 0.000 1.198 6 C CA -0.794 58.266 59.018 0.070 0.000 1.605 6 C CB 1.332 29.039 27.740 -0.055 0.000 2.196 6 C HN 0.843 nan 8.230 nan 0.000 0.486 7 A N 2.778 125.687 122.820 0.148 0.000 2.393 7 A HA 0.789 5.109 4.320 0.000 0.000 0.306 7 A C -1.274 176.375 177.584 0.108 0.000 1.050 7 A CA -0.350 51.722 52.037 0.059 0.000 0.724 7 A CB 1.223 20.102 19.000 -0.202 0.000 1.248 7 A HN 0.901 nan 8.150 nan 0.000 0.424 8 L N 3.200 124.507 121.223 0.141 0.000 2.317 8 L HA 0.821 5.161 4.340 0.000 0.000 0.281 8 L C -1.412 175.566 176.870 0.180 0.000 1.024 8 L CA -0.396 54.529 54.840 0.141 0.000 0.810 8 L CB 1.520 43.634 42.059 0.093 0.000 1.240 8 L HN 0.437 nan 8.230 nan 0.000 0.427 9 V N 3.436 123.423 119.914 0.122 0.000 2.443 9 V HA 0.338 4.458 4.120 0.000 0.000 0.293 9 V C 0.407 176.572 176.094 0.118 0.000 1.021 9 V CA -0.635 61.723 62.300 0.097 0.000 0.848 9 V CB 1.885 33.731 31.823 0.039 0.000 0.998 9 V HN 0.923 nan 8.190 nan 0.000 0.424 10 T N 0.690 115.340 114.554 0.161 0.000 2.918 10 T HA 0.501 4.851 4.350 0.000 0.000 0.302 10 T C 0.998 175.751 174.700 0.088 0.000 1.045 10 T CA 0.397 62.581 62.100 0.140 0.000 1.114 10 T CB 1.224 70.210 68.868 0.197 0.000 0.965 10 T HN 2.046 nan 8.240 nan 0.000 0.540 11 G N 1.808 110.658 108.800 0.083 0.000 2.333 11 G HA2 -0.201 3.759 3.960 0.000 0.000 0.296 11 G HA3 -0.201 3.759 3.960 0.000 0.000 0.296 11 G C 0.359 175.309 174.900 0.083 0.000 1.059 11 G CA 0.103 45.254 45.100 0.084 0.000 1.050 11 G HN 1.628 nan 8.290 nan 0.000 0.508 12 S N -1.176 114.579 115.700 0.093 0.000 2.601 12 S HA 0.390 4.860 4.470 0.000 0.000 0.244 12 S C 1.887 176.528 174.600 0.069 0.000 1.001 12 S CA 0.787 59.031 58.200 0.072 0.000 0.984 12 S CB 0.722 63.961 63.200 0.065 0.000 0.842 12 S HN 1.464 nan 8.310 nan 0.000 0.474 13 S N 1.623 117.372 115.700 0.083 0.000 2.481 13 S HA 0.089 4.559 4.470 0.000 0.000 0.231 13 S C 0.733 175.351 174.600 0.031 0.000 0.996 13 S CA -0.191 58.036 58.200 0.044 0.000 0.942 13 S CB -0.331 62.894 63.200 0.042 0.000 0.768 13 S HN 0.850 nan 8.310 nan 0.000 0.520 14 R N -2.044 118.482 120.500 0.044 0.000 2.756 14 R HA 0.607 4.947 4.340 0.000 0.000 0.273 14 R C 0.588 176.912 176.300 0.041 0.000 1.030 14 R CA -0.635 55.487 56.100 0.036 0.000 0.887 14 R CB -0.251 30.070 30.300 0.036 0.000 1.274 14 R HN 0.501 nan 8.270 nan 0.000 0.461 15 G N 0.125 108.946 108.800 0.035 0.000 2.564 15 G HA2 -0.311 3.649 3.960 0.000 0.000 0.273 15 G HA3 -0.311 3.649 3.960 0.000 0.000 0.273 15 G C 0.679 175.598 174.900 0.031 0.000 1.242 15 G CA 0.213 45.336 45.100 0.038 0.000 0.951 15 G HN 0.664 nan 8.290 nan 0.000 0.564 16 V N 1.676 121.610 119.914 0.033 0.000 2.332 16 V HA -0.039 4.081 4.120 0.000 0.000 0.248 16 V C 3.199 179.304 176.094 0.019 0.000 1.055 16 V CA 3.405 65.719 62.300 0.023 0.000 1.038 16 V CB -1.321 30.516 31.823 0.023 0.000 0.651 16 V HN 1.423 nan 8.190 nan 0.000 0.450 17 G N -0.351 108.465 108.800 0.026 0.000 2.418 17 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 17 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 17 G C 1.620 176.535 174.900 0.026 0.000 1.158 17 G CA 1.067 46.182 45.100 0.025 0.000 0.771 17 G HN 0.514 nan 8.290 nan 0.000 0.545 18 K N 0.631 121.049 120.400 0.031 0.000 2.032 18 K HA -0.013 4.307 4.320 0.000 0.000 0.209 18 K C 2.726 179.338 176.600 0.020 0.000 1.048 18 K CA 1.487 57.790 56.287 0.027 0.000 0.927 18 K CB -0.365 32.150 32.500 0.026 0.000 0.712 18 K HN 0.199 nan 8.250 nan 0.000 0.441 19 A N 0.829 123.659 122.820 0.016 0.000 1.930 19 A HA -0.051 4.269 4.320 0.000 0.000 0.217 19 A C 2.301 179.889 177.584 0.006 0.000 1.175 19 A CA 1.722 53.766 52.037 0.011 0.000 0.627 19 A CB -0.714 18.293 19.000 0.010 0.000 0.815 19 A HN 0.513 nan 8.150 nan 0.000 0.443 20 A N -0.131 122.689 122.820 0.001 0.000 1.898 20 A HA 0.205 4.525 4.320 0.000 0.000 0.216 20 A C 2.475 180.048 177.584 -0.018 0.000 1.181 20 A CA 1.890 53.918 52.037 -0.015 0.000 0.620 20 A CB -0.916 18.069 19.000 -0.026 0.000 0.819 20 A HN 0.997 nan 8.150 nan 0.000 0.442 21 A N -0.133 122.686 122.820 -0.002 0.000 1.930 21 A HA -0.050 4.270 4.320 0.000 0.000 0.217 21 A C 2.098 179.693 177.584 0.019 0.000 1.175 21 A CA 1.461 53.503 52.037 0.008 0.000 0.627 21 A CB -0.559 18.459 19.000 0.029 0.000 0.815 21 A HN 0.486 nan 8.150 nan 0.000 0.443 22 I N -1.173 119.409 120.570 0.021 0.000 2.252 22 I HA -0.224 3.947 4.170 0.000 0.000 0.245 22 I C 2.656 178.791 176.117 0.029 0.000 1.102 22 I CA 1.532 62.847 61.300 0.026 0.000 1.385 22 I CB -0.186 37.826 38.000 0.021 0.000 1.064 22 I HN 0.275 nan 8.210 nan 0.000 0.414 23 R N 1.385 121.897 120.500 0.020 0.000 2.091 23 R HA -0.139 4.201 4.340 0.000 0.000 0.238 23 R C 2.107 178.433 176.300 0.044 0.000 1.136 23 R CA 1.720 57.834 56.100 0.024 0.000 0.959 23 R CB -0.645 29.661 30.300 0.011 0.000 0.856 23 R HN 0.277 nan 8.270 nan 0.000 0.437 24 L N -0.362 120.873 121.223 0.019 0.000 2.056 24 L HA -0.067 4.274 4.340 0.000 0.000 0.207 24 L C 2.510 179.493 176.870 0.189 0.000 1.078 24 L CA 1.313 56.181 54.840 0.047 0.000 0.749 24 L CB -0.628 41.329 42.059 -0.169 0.000 0.901 24 L HN 0.321 nan 8.230 nan 0.000 0.433 25 A N 0.014 122.899 122.820 0.109 0.000 1.902 25 A HA -0.221 4.099 4.320 0.000 0.000 0.217 25 A C 2.143 179.775 177.584 0.080 0.000 1.181 25 A CA 1.613 53.710 52.037 0.101 0.000 0.623 25 A CB -0.447 18.591 19.000 0.065 0.000 0.818 25 A HN 0.453 nan 8.150 nan 0.000 0.443 26 E N -0.226 120.014 120.200 0.066 0.000 2.209 26 E HA -0.179 4.171 4.350 0.000 0.000 0.196 26 E C 0.883 177.514 176.600 0.052 0.000 0.993 26 E CA 1.220 57.649 56.400 0.048 0.000 0.819 26 E CB -0.188 29.535 29.700 0.038 0.000 0.745 26 E HN 0.624 nan 8.360 nan 0.000 0.477 27 N N -1.036 117.719 118.700 0.093 0.000 2.322 27 N HA 0.081 4.821 4.740 0.000 0.000 0.194 27 N C 0.556 176.069 175.510 0.004 0.000 1.126 27 N CA 0.702 53.804 53.050 0.086 0.000 0.845 27 N CB 1.345 39.941 38.487 0.182 0.000 0.976 27 N HN 0.232 nan 8.380 nan 0.000 0.475 28 G N -1.022 107.782 108.800 0.006 0.000 2.179 28 G HA2 -0.273 3.687 3.960 0.000 0.000 0.220 28 G HA3 -0.273 3.687 3.960 0.000 0.000 0.220 28 G C -0.375 174.454 174.900 -0.118 0.000 0.990 28 G CA -0.522 44.529 45.100 -0.082 0.000 0.646 28 G HN 0.295 nan 8.290 nan 0.000 0.517 29 Y N 1.540 121.812 120.300 -0.046 0.000 2.346 29 Y HA 0.392 4.942 4.550 0.000 0.000 0.330 29 Y C 1.271 177.115 175.900 -0.093 0.000 1.178 29 Y CA 0.076 58.136 58.100 -0.068 0.000 1.331 29 Y CB 0.444 38.880 38.460 -0.040 0.000 1.253 29 Y HN 0.267 nan 8.280 nan 0.000 0.529 30 N N 2.630 121.306 118.700 -0.039 0.000 2.482 30 N HA 0.267 5.007 4.740 0.000 0.000 0.260 30 N C -1.205 174.295 175.510 -0.016 0.000 1.236 30 N CA -0.259 52.691 53.050 -0.166 0.000 0.938 30 N CB 0.562 38.646 38.487 -0.673 0.000 1.128 30 N HN 0.297 nan 8.380 nan 0.000 0.448 31 I N 1.397 122.043 120.570 0.126 0.000 2.569 31 I HA 0.296 4.467 4.170 0.000 0.000 0.296 31 I C -0.522 175.792 176.117 0.329 0.000 1.028 31 I CA -0.770 60.651 61.300 0.201 0.000 1.082 31 I CB 1.718 39.795 38.000 0.129 0.000 1.264 31 I HN 0.198 nan 8.210 nan 0.000 0.429 32 V N 6.082 126.141 119.914 0.240 0.000 2.347 32 V HA 0.403 4.523 4.120 0.000 0.000 0.280 32 V C 0.289 176.430 176.094 0.080 0.000 1.021 32 V CA -0.614 61.763 62.300 0.129 0.000 0.847 32 V CB 1.653 33.495 31.823 0.033 0.000 0.990 32 V HN 0.360 nan 8.190 nan 0.000 0.444 33 I N 4.383 124.999 120.570 0.076 0.000 2.440 33 I HA 0.410 4.580 4.170 0.000 0.000 0.294 33 I C 0.082 176.259 176.117 0.100 0.000 0.995 33 I CA 0.029 61.382 61.300 0.087 0.000 1.306 33 I CB 1.530 39.583 38.000 0.089 0.000 1.407 33 I HN 0.787 nan 8.210 nan 0.000 0.501 34 N N 5.216 123.987 118.700 0.119 0.000 2.235 34 N HA 0.620 5.360 4.740 0.000 0.000 0.293 34 N C -1.358 174.268 175.510 0.192 0.000 1.083 34 N CA -0.490 52.621 53.050 0.101 0.000 0.801 34 N CB 2.051 40.553 38.487 0.026 0.000 1.559 34 N HN 0.471 nan 8.380 nan 0.000 0.472 35 Y N -0.315 119.988 120.300 0.005 0.000 2.705 35 Y HA 0.787 5.337 4.550 0.000 0.000 0.332 35 Y C -0.450 175.455 175.900 0.010 0.000 1.221 35 Y CA -0.726 57.382 58.100 0.014 0.000 1.059 35 Y CB 0.986 39.456 38.460 0.017 0.000 1.298 35 Y HN 0.423 nan 8.280 nan 0.000 0.459 36 A N 0.930 123.764 122.820 0.024 0.000 1.999 36 A HA 0.240 4.560 4.320 0.000 0.000 0.200 36 A C 1.589 179.220 177.584 0.078 0.000 1.363 36 A CA 0.532 52.521 52.037 -0.080 0.000 0.844 36 A CB -0.043 18.956 19.000 -0.003 0.000 0.954 36 A HN 0.822 nan 8.150 nan 0.000 0.481 37 R N -0.692 119.984 120.500 0.293 0.000 2.492 37 R HA 0.126 4.466 4.340 0.000 0.000 0.219 37 R C 0.304 176.786 176.300 0.302 0.000 0.886 37 R CA 0.860 57.137 56.100 0.295 0.000 1.003 37 R CB -0.218 30.189 30.300 0.177 0.000 1.345 37 R HN 0.318 nan 8.270 nan 0.000 0.631 38 S N 1.879 117.736 115.700 0.261 0.000 4.183 38 S HA 0.162 4.632 4.470 0.000 0.000 0.195 38 S C 0.810 175.216 174.600 -0.324 0.000 1.421 38 S CA -0.583 57.629 58.200 0.021 0.000 0.920 38 S CB 1.074 64.297 63.200 0.038 0.000 1.525 38 S HN 0.350 nan 8.310 nan 0.000 0.447 39 K N 2.851 123.012 120.400 -0.397 0.000 2.026 39 K HA -0.161 4.159 4.320 0.000 0.000 0.208 39 K C 2.097 178.443 176.600 -0.423 0.000 1.048 39 K CA 1.405 57.251 56.287 -0.734 0.000 0.929 39 K CB -0.190 32.163 32.500 -0.245 0.000 0.713 39 K HN 0.518 nan 8.250 nan 0.000 0.439 40 K N 0.076 120.349 120.400 -0.212 0.000 2.032 40 K HA -0.171 4.149 4.320 0.000 0.000 0.209 40 K C 2.013 178.533 176.600 -0.133 0.000 1.048 40 K CA 1.432 57.638 56.287 -0.135 0.000 0.927 40 K CB -0.258 32.198 32.500 -0.074 0.000 0.712 40 K HN 0.274 nan 8.250 nan 0.000 0.441 41 A N 0.939 123.680 122.820 -0.132 0.000 1.908 41 A HA -0.133 4.187 4.320 0.000 0.000 0.218 41 A C 2.313 179.825 177.584 -0.119 0.000 1.181 41 A CA 1.990 53.970 52.037 -0.095 0.000 0.627 41 A CB -0.808 18.156 19.000 -0.061 0.000 0.818 41 A HN 0.505 nan 8.150 nan 0.000 0.445 42 A N -0.318 122.365 122.820 -0.227 0.000 1.902 42 A HA -0.011 4.309 4.320 0.000 0.000 0.217 42 A C 2.170 179.673 177.584 -0.135 0.000 1.181 42 A CA 1.459 53.374 52.037 -0.204 0.000 0.623 42 A CB -0.572 18.155 19.000 -0.456 0.000 0.818 42 A HN 0.475 nan 8.150 nan 0.000 0.443 43 L N -0.771 120.353 121.223 -0.165 0.000 2.056 43 L HA -0.190 4.150 4.340 0.000 0.000 0.207 43 L C 2.585 179.425 176.870 -0.050 0.000 1.078 43 L CA 1.563 56.351 54.840 -0.087 0.000 0.749 43 L CB -0.670 41.337 42.059 -0.088 0.000 0.901 43 L HN 0.470 nan 8.230 nan 0.000 0.433 44 E N -0.358 119.809 120.200 -0.054 0.000 2.077 44 E HA -0.189 4.161 4.350 0.000 0.000 0.193 44 E C 2.111 178.701 176.600 -0.017 0.000 0.989 44 E CA 1.752 58.134 56.400 -0.030 0.000 0.800 44 E CB -0.160 29.521 29.700 -0.030 0.000 0.746 44 E HN 0.428 nan 8.360 nan 0.000 0.452 45 T N 0.929 115.471 114.554 -0.020 0.000 2.684 45 T HA -0.203 4.147 4.350 0.000 0.000 0.267 45 T C 1.995 176.701 174.700 0.009 0.000 1.036 45 T CA 1.413 63.512 62.100 -0.002 0.000 1.148 45 T CB -0.255 68.613 68.868 0.000 0.000 0.863 45 T HN 0.274 nan 8.240 nan 0.000 0.436 46 A N 1.187 124.012 122.820 0.008 0.000 1.933 46 A HA -0.108 4.212 4.320 0.000 0.000 0.218 46 A C 2.289 179.887 177.584 0.022 0.000 1.175 46 A CA 1.384 53.435 52.037 0.024 0.000 0.628 46 A CB -0.470 18.545 19.000 0.024 0.000 0.814 46 A HN 0.423 nan 8.150 nan 0.000 0.444 47 E N -0.274 119.931 120.200 0.009 0.000 2.077 47 E HA -0.237 4.113 4.350 0.000 0.000 0.193 47 E C 2.046 178.653 176.600 0.012 0.000 0.989 47 E CA 1.480 57.886 56.400 0.010 0.000 0.800 47 E CB -0.158 29.543 29.700 0.001 0.000 0.746 47 E HN 0.824 nan 8.360 nan 0.000 0.452 48 E N 0.354 120.561 120.200 0.011 0.000 2.077 48 E HA -0.176 4.174 4.350 0.000 0.000 0.193 48 E C 2.237 178.849 176.600 0.019 0.000 0.989 48 E CA 0.969 57.377 56.400 0.013 0.000 0.800 48 E CB -0.107 29.599 29.700 0.010 0.000 0.746 48 E HN 0.260 nan 8.360 nan 0.000 0.452 49 I N 0.961 121.547 120.570 0.026 0.000 2.315 49 I HA -0.211 3.959 4.170 0.000 0.000 0.248 49 I C 2.209 178.347 176.117 0.035 0.000 1.117 49 I CA 1.096 62.416 61.300 0.034 0.000 1.404 49 I CB -0.237 37.790 38.000 0.045 0.000 1.071 49 I HN 0.158 nan 8.210 nan 0.000 0.419 50 E N 1.165 121.386 120.200 0.034 0.000 2.204 50 E HA -0.264 4.086 4.350 0.000 0.000 0.195 50 E C 2.033 178.647 176.600 0.024 0.000 0.990 50 E CA 1.126 57.546 56.400 0.033 0.000 0.821 50 E CB -0.088 29.632 29.700 0.033 0.000 0.750 50 E HN 0.519 nan 8.360 nan 0.000 0.477 51 K N 1.002 121.414 120.400 0.019 0.000 2.362 51 K HA -0.099 4.221 4.320 0.000 0.000 0.200 51 K C 1.592 178.201 176.600 0.014 0.000 1.046 51 K CA 0.868 57.163 56.287 0.015 0.000 0.952 51 K CB -0.020 32.487 32.500 0.012 0.000 0.753 51 K HN 0.133 nan 8.250 nan 0.000 0.466 52 L N 0.617 121.850 121.223 0.018 0.000 2.599 52 L HA 0.168 4.508 4.340 0.000 0.000 0.230 52 L C 0.910 177.787 176.870 0.012 0.000 1.141 52 L CA 0.484 55.334 54.840 0.016 0.000 0.877 52 L CB -0.116 41.956 42.059 0.022 0.000 1.009 52 L HN 0.627 nan 8.230 nan 0.000 0.447 53 G N 0.903 109.711 108.800 0.013 0.000 2.160 53 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 53 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 53 G C 0.112 175.015 174.900 0.004 0.000 1.022 53 G CA 0.233 45.337 45.100 0.008 0.000 0.741 53 G HN 0.267 nan 8.290 nan 0.000 0.508 54 V N -3.975 115.946 119.914 0.012 0.000 3.103 54 V HA 0.881 5.001 4.120 0.000 0.000 0.318 54 V C 0.358 176.469 176.094 0.029 0.000 1.114 54 V CA -1.702 60.600 62.300 0.004 0.000 1.020 54 V CB 1.686 33.514 31.823 0.007 0.000 1.085 54 V HN 0.247 nan 8.190 nan 0.000 0.446 55 K N 1.106 121.521 120.400 0.024 0.000 2.144 55 K HA 0.753 5.073 4.320 0.000 0.000 0.270 55 K C -1.237 175.492 176.600 0.215 0.000 1.005 55 K CA -0.558 55.799 56.287 0.117 0.000 0.932 55 K CB 1.814 34.415 32.500 0.169 0.000 1.021 55 K HN 0.607 nan 8.250 nan 0.000 0.462 56 V N 3.110 123.174 119.914 0.251 0.000 2.638 56 V HA 0.315 4.435 4.120 0.000 0.000 0.306 56 V C -1.167 175.037 176.094 0.185 0.000 1.052 56 V CA -1.048 61.399 62.300 0.243 0.000 0.885 56 V CB 1.648 33.549 31.823 0.129 0.000 0.999 56 V HN 0.536 nan 8.190 nan 0.000 0.424 57 L N 5.512 126.807 121.223 0.121 0.000 2.322 57 L HA 0.785 5.125 4.340 0.000 0.000 0.281 57 L C -0.651 176.206 176.870 -0.022 0.000 1.014 57 L CA -0.112 54.676 54.840 -0.087 0.000 0.815 57 L CB 1.896 43.695 42.059 -0.433 0.000 1.247 57 L HN 0.463 nan 8.230 nan 0.000 0.421 58 V N 5.911 125.822 119.914 -0.005 0.000 2.370 58 V HA 0.572 4.692 4.120 0.000 0.000 0.283 58 V C -0.539 175.592 176.094 0.062 0.000 1.023 58 V CA -0.558 61.778 62.300 0.061 0.000 0.857 58 V CB 1.673 33.548 31.823 0.086 0.000 0.985 58 V HN 0.550 nan 8.190 nan 0.000 0.443 59 V N 4.964 124.911 119.914 0.056 0.000 2.483 59 V HA 0.416 4.536 4.120 0.000 0.000 0.297 59 V C -0.042 175.958 176.094 -0.158 0.000 1.027 59 V CA -1.063 61.213 62.300 -0.040 0.000 0.855 59 V CB 1.840 33.591 31.823 -0.119 0.000 0.995 59 V HN 0.857 nan 8.190 nan 0.000 0.424 60 K N 3.650 123.867 120.400 -0.305 0.000 2.312 60 K HA 0.719 5.040 4.320 0.000 0.000 0.287 60 K C -0.376 175.977 176.600 -0.412 0.000 1.062 60 K CA -0.030 55.790 56.287 -0.778 0.000 0.934 60 K CB 0.826 32.950 32.500 -0.626 0.000 1.027 60 K HN 0.946 nan 8.250 nan 0.000 0.478 61 A N 4.338 126.930 122.820 -0.379 0.000 2.500 61 A HA 0.167 4.487 4.320 0.000 0.000 0.288 61 A C -1.314 176.167 177.584 -0.171 0.000 1.045 61 A CA -0.929 50.985 52.037 -0.206 0.000 0.830 61 A CB 0.866 19.783 19.000 -0.138 0.000 1.337 61 A HN 0.772 nan 8.150 nan 0.000 0.400 62 N N 2.511 121.125 118.700 -0.145 0.000 2.406 62 N HA 0.089 4.829 4.740 0.000 0.000 0.265 62 N C 1.251 176.690 175.510 -0.118 0.000 1.203 62 N CA 0.613 53.584 53.050 -0.132 0.000 0.945 62 N CB 1.287 39.699 38.487 -0.125 0.000 1.165 62 N HN 1.007 nan 8.380 nan 0.000 0.485 63 V N 2.216 122.069 119.914 -0.102 0.000 3.380 63 V HA 0.162 4.283 4.120 0.000 0.000 0.268 63 V C 1.778 177.819 176.094 -0.089 0.000 1.168 63 V CA 1.298 63.566 62.300 -0.053 0.000 1.156 63 V CB -0.704 31.124 31.823 0.009 0.000 0.785 63 V HN 0.521 nan 8.190 nan 0.000 0.487 64 G N 0.034 108.726 108.800 -0.179 0.000 2.776 64 G HA2 0.026 3.986 3.960 0.000 0.000 0.209 64 G HA3 0.026 3.986 3.960 0.000 0.000 0.209 64 G C 0.639 175.442 174.900 -0.162 0.000 1.145 64 G CA 0.033 45.005 45.100 -0.215 0.000 0.791 64 G HN 0.660 nan 8.290 nan 0.000 0.530 65 Q N -0.442 119.276 119.800 -0.136 0.000 2.327 65 Q HA 0.231 4.571 4.340 0.000 0.000 0.270 65 Q C -2.108 173.806 176.000 -0.144 0.000 1.022 65 Q CA -2.006 53.715 55.803 -0.135 0.000 0.773 65 Q CB 2.841 31.513 28.738 -0.109 0.000 1.251 65 Q HN -0.048 nan 8.270 nan 0.000 0.457 66 P HA -0.233 nan 4.420 nan 0.000 0.216 66 P C 0.929 178.120 177.300 -0.182 0.000 1.150 66 P CA 1.452 64.368 63.100 -0.307 0.000 0.837 66 P CB 0.325 31.594 31.700 -0.719 0.000 0.786 67 A N -0.086 122.639 122.820 -0.158 0.000 1.902 67 A HA -0.212 4.108 4.320 0.000 0.000 0.217 67 A C 2.058 179.605 177.584 -0.062 0.000 1.181 67 A CA 1.614 53.593 52.037 -0.098 0.000 0.623 67 A CB -0.880 18.068 19.000 -0.086 0.000 0.818 67 A HN 0.061 nan 8.150 nan 0.000 0.443 68 K N -0.176 120.184 120.400 -0.066 0.000 2.148 68 K HA 0.021 4.341 4.320 0.000 0.000 0.204 68 K C 1.809 178.399 176.600 -0.017 0.000 1.050 68 K CA 1.021 57.276 56.287 -0.053 0.000 0.942 68 K CB -0.569 31.887 32.500 -0.073 0.000 0.724 68 K HN 0.613 nan 8.250 nan 0.000 0.446 69 I N 1.406 121.980 120.570 0.008 0.000 2.179 69 I HA -0.306 3.864 4.170 0.000 0.000 0.242 69 I C 2.226 178.451 176.117 0.180 0.000 1.088 69 I CA 1.442 62.809 61.300 0.112 0.000 1.357 69 I CB -0.210 37.851 38.000 0.103 0.000 1.051 69 I HN 0.154 nan 8.210 nan 0.000 0.409 70 K N 0.330 120.774 120.400 0.073 0.000 2.103 70 K HA -0.190 4.130 4.320 0.000 0.000 0.207 70 K C 2.039 178.684 176.600 0.075 0.000 1.048 70 K CA 1.212 57.540 56.287 0.069 0.000 0.930 70 K CB -0.115 32.389 32.500 0.006 0.000 0.716 70 K HN 0.231 nan 8.250 nan 0.000 0.444 71 E N 0.808 121.026 120.200 0.030 0.000 2.072 71 E HA -0.180 4.170 4.350 0.000 0.000 0.191 71 E C 1.884 178.480 176.600 -0.006 0.000 0.985 71 E CA 1.072 57.474 56.400 0.002 0.000 0.801 71 E CB -0.294 29.390 29.700 -0.026 0.000 0.750 71 E HN 0.320 nan 8.360 nan 0.000 0.452 72 M N -0.473 119.121 119.600 -0.010 0.000 2.080 72 M HA -0.169 4.311 4.480 0.000 0.000 0.260 72 M C 1.853 178.062 176.300 -0.152 0.000 1.068 72 M CA 1.620 56.861 55.300 -0.099 0.000 1.109 72 M CB -0.168 32.354 32.600 -0.130 0.000 1.342 72 M HN 0.026 nan 8.290 nan 0.000 0.405 73 F N 0.429 120.332 119.950 -0.078 0.000 2.234 73 F HA -0.161 4.366 4.527 0.000 0.000 0.299 73 F C 2.488 178.255 175.800 -0.056 0.000 1.087 73 F CA 1.427 59.383 58.000 -0.073 0.000 1.340 73 F CB -0.403 38.548 39.000 -0.081 0.000 1.031 73 F HN 0.267 nan 8.300 nan 0.000 0.500 74 Q N -0.074 119.784 119.800 0.096 0.000 2.084 74 Q HA -0.258 4.083 4.340 0.000 0.000 0.202 74 Q C 2.163 178.151 176.000 -0.020 0.000 0.978 74 Q CA 1.685 57.508 55.803 0.034 0.000 0.844 74 Q CB -0.287 28.462 28.738 0.017 0.000 0.898 74 Q HN 0.542 nan 8.270 nan 0.000 0.426 75 Q N 0.105 119.866 119.800 -0.064 0.000 2.119 75 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 75 Q C 2.088 177.988 176.000 -0.166 0.000 0.972 75 Q CA 1.004 56.739 55.803 -0.114 0.000 0.847 75 Q CB -0.061 28.596 28.738 -0.134 0.000 0.903 75 Q HN 0.441 nan 8.270 nan 0.000 0.433 76 I N 0.870 121.330 120.570 -0.182 0.000 2.252 76 I HA -0.251 3.919 4.170 0.000 0.000 0.245 76 I C 2.092 178.168 176.117 -0.068 0.000 1.102 76 I CA 1.142 62.321 61.300 -0.201 0.000 1.385 76 I CB -0.227 37.651 38.000 -0.204 0.000 1.064 76 I HN 0.178 nan 8.210 nan 0.000 0.414 77 D N 1.026 121.425 120.400 -0.001 0.000 2.117 77 D HA -0.200 4.440 4.640 0.000 0.000 0.197 77 D C 2.052 178.364 176.300 0.020 0.000 0.987 77 D CA 1.461 55.488 54.000 0.045 0.000 0.829 77 D CB 0.055 40.889 40.800 0.056 0.000 0.961 77 D HN 0.323 nan 8.370 nan 0.000 0.460 78 E N -1.006 119.184 120.200 -0.018 0.000 2.110 78 E HA -0.103 4.247 4.350 0.000 0.000 0.193 78 E C 1.889 178.469 176.600 -0.034 0.000 0.988 78 E CA 1.462 57.848 56.400 -0.023 0.000 0.804 78 E CB 0.066 29.743 29.700 -0.038 0.000 0.745 78 E HN 0.274 nan 8.360 nan 0.000 0.458 79 T N -0.305 114.187 114.554 -0.103 0.000 2.953 79 T HA 0.033 4.383 4.350 0.000 0.000 0.247 79 T C 1.068 175.786 174.700 0.029 0.000 1.029 79 T CA 0.612 62.617 62.100 -0.158 0.000 1.144 79 T CB 0.014 68.600 68.868 -0.471 0.000 0.870 79 T HN 0.036 nan 8.240 nan 0.000 0.446 80 F N 0.454 120.407 119.950 0.005 0.000 2.653 80 F HA 0.435 4.962 4.527 0.000 0.000 0.288 80 F C 2.077 177.888 175.800 0.019 0.000 1.121 80 F CA -0.333 57.675 58.000 0.014 0.000 1.384 80 F CB -0.693 38.318 39.000 0.017 0.000 1.115 80 F HN 0.311 nan 8.300 nan 0.000 0.599 81 G N 1.552 110.473 108.800 0.203 0.000 2.153 81 G HA2 -0.302 3.658 3.960 0.000 0.000 0.252 81 G HA3 -0.302 3.658 3.960 0.000 0.000 0.252 81 G C 0.300 175.274 174.900 0.123 0.000 0.994 81 G CA 0.486 45.661 45.100 0.126 0.000 0.698 81 G HN 0.613 nan 8.290 nan 0.000 0.521 82 R N -2.415 118.183 120.500 0.164 0.000 2.741 82 R HA 0.797 5.137 4.340 0.000 0.000 0.276 82 R C -2.115 174.288 176.300 0.172 0.000 1.028 82 R CA -1.201 54.980 56.100 0.135 0.000 0.865 82 R CB 0.981 31.338 30.300 0.096 0.000 1.268 82 R HN 0.848 nan 8.270 nan 0.000 0.475 83 L N 0.853 122.170 121.223 0.157 0.000 2.526 83 L HA 0.442 4.782 4.340 0.000 0.000 0.263 83 L C -1.085 175.888 176.870 0.171 0.000 0.943 83 L CA -0.109 54.840 54.840 0.181 0.000 0.859 83 L CB 2.467 44.651 42.059 0.208 0.000 1.313 83 L HN 0.877 nan 8.230 nan 0.000 0.406 84 D N 2.613 123.126 120.400 0.189 0.000 2.455 84 D HA 0.224 4.865 4.640 0.000 0.000 0.228 84 D C -0.400 176.034 176.300 0.223 0.000 1.070 84 D CA 0.700 54.823 54.000 0.205 0.000 0.881 84 D CB 1.596 42.543 40.800 0.246 0.000 1.087 84 D HN 0.218 nan 8.370 nan 0.000 0.498 85 V N 1.666 121.692 119.914 0.187 0.000 2.638 85 V HA 0.375 4.495 4.120 0.000 0.000 0.306 85 V C -1.422 174.795 176.094 0.206 0.000 1.052 85 V CA -0.906 61.469 62.300 0.125 0.000 0.885 85 V CB 2.750 34.500 31.823 -0.121 0.000 0.999 85 V HN -0.011 nan 8.190 nan 0.000 0.424 86 F N 5.632 125.615 119.950 0.056 0.000 2.539 86 F HA 0.797 5.324 4.527 0.000 0.000 0.318 86 F C -1.086 174.740 175.800 0.043 0.000 1.135 86 F CA -1.167 56.877 58.000 0.075 0.000 0.915 86 F CB 1.869 40.957 39.000 0.147 0.000 1.176 86 F HN 0.221 nan 8.300 nan 0.000 0.440 87 V N 5.761 125.472 119.914 -0.339 0.000 2.357 87 V HA 0.276 4.396 4.120 0.000 0.000 0.284 87 V C -0.467 175.268 176.094 -0.597 0.000 1.018 87 V CA -0.823 61.205 62.300 -0.453 0.000 0.841 87 V CB 1.363 33.080 31.823 -0.178 0.000 0.991 87 V HN 0.750 nan 8.190 nan 0.000 0.437 88 N N 3.705 121.939 118.700 -0.777 0.000 2.482 88 N HA 0.180 4.920 4.740 0.000 0.000 0.242 88 N C 0.638 176.058 175.510 -0.151 0.000 1.100 88 N CA -0.046 52.759 53.050 -0.407 0.000 0.946 88 N CB 0.350 38.633 38.487 -0.341 0.000 1.227 88 N HN 0.733 nan 8.380 nan 0.000 0.508 89 N N 2.673 121.342 118.700 -0.053 0.000 2.360 89 N HA 0.197 4.937 4.740 0.000 0.000 0.211 89 N C -0.217 175.301 175.510 0.014 0.000 1.147 89 N CA -0.221 52.816 53.050 -0.021 0.000 0.866 89 N CB 0.384 38.863 38.487 -0.013 0.000 1.206 89 N HN 0.413 nan 8.380 nan 0.000 0.478 90 A N 0.471 123.309 122.820 0.030 0.000 2.498 90 A HA 0.590 4.910 4.320 0.000 0.000 0.239 90 A C 0.070 177.655 177.584 0.002 0.000 1.068 90 A CA 0.412 52.465 52.037 0.027 0.000 0.766 90 A CB -0.052 18.963 19.000 0.025 0.000 1.003 90 A HN 0.491 nan 8.150 nan 0.000 0.497 91 A N 1.204 124.026 122.820 0.003 0.000 2.606 91 A HA 0.816 5.136 4.320 0.000 0.000 0.293 91 A C -0.250 177.316 177.584 -0.030 0.000 1.082 91 A CA 0.230 52.250 52.037 -0.029 0.000 0.685 91 A CB 1.301 20.300 19.000 -0.002 0.000 1.284 91 A HN 1.744 nan 8.150 nan 0.000 0.408 92 S N -1.258 114.397 115.700 -0.074 0.000 2.819 92 S HA 0.961 5.431 4.470 0.000 0.000 0.299 92 S C -0.318 174.259 174.600 -0.038 0.000 1.192 92 S CA 0.234 58.419 58.200 -0.024 0.000 0.847 92 S CB 1.707 64.963 63.200 0.093 0.000 1.224 92 S HN 2.617 nan 8.310 nan 0.000 0.537 93 G N -0.332 108.507 108.800 0.065 0.000 2.325 93 G HA2 0.447 4.408 3.960 0.000 0.000 0.297 93 G HA3 0.447 4.408 3.960 0.000 0.000 0.297 93 G C -2.251 172.587 174.900 -0.103 0.000 1.448 93 G CA -0.220 44.853 45.100 -0.045 0.000 0.838 93 G HN 0.985 nan 8.290 nan 0.000 0.579 94 V N 1.148 120.975 119.914 -0.144 0.000 2.376 94 V HA 0.465 4.585 4.120 0.000 0.000 0.287 94 V C 0.041 175.995 176.094 -0.233 0.000 1.015 94 V CA -0.553 61.599 62.300 -0.247 0.000 0.834 94 V CB 1.322 32.938 31.823 -0.345 0.000 1.001 94 V HN 0.616 nan 8.190 nan 0.000 0.428 95 L N 7.368 128.448 121.223 -0.238 0.000 2.288 95 L HA 0.672 5.012 4.340 0.000 0.000 0.283 95 L C 0.370 177.165 176.870 -0.124 0.000 1.072 95 L CA -0.214 54.503 54.840 -0.205 0.000 0.862 95 L CB 0.114 41.982 42.059 -0.319 0.000 1.245 95 L HN 0.769 nan 8.230 nan 0.000 0.432 96 R N 2.257 122.711 120.500 -0.076 0.000 2.766 96 R HA 0.680 5.020 4.340 0.000 0.000 0.270 96 R C -3.099 173.220 176.300 0.032 0.000 1.035 96 R CA -2.103 53.981 56.100 -0.026 0.000 0.911 96 R CB 0.432 30.700 30.300 -0.054 0.000 1.243 96 R HN -0.019 nan 8.270 nan 0.000 0.460 97 P HA -0.052 nan 4.420 nan 0.000 0.269 97 P C 0.833 178.188 177.300 0.092 0.000 1.209 97 P CA -0.310 62.843 63.100 0.090 0.000 0.776 97 P CB 0.762 32.509 31.700 0.078 0.000 0.876 98 V N 3.050 123.034 119.914 0.116 0.000 2.469 98 V HA -0.227 3.893 4.120 0.000 0.000 0.251 98 V C 1.723 177.873 176.094 0.094 0.000 1.064 98 V CA 1.888 64.258 62.300 0.117 0.000 1.066 98 V CB -0.805 31.099 31.823 0.135 0.000 0.667 98 V HN 0.442 nan 8.190 nan 0.000 0.461 99 M N -0.649 118.996 119.600 0.076 0.000 2.460 99 M HA -0.058 4.422 4.480 0.000 0.000 0.263 99 M C 1.746 178.084 176.300 0.063 0.000 1.071 99 M CA 1.308 56.643 55.300 0.059 0.000 1.096 99 M CB -0.955 31.673 32.600 0.046 0.000 1.408 99 M HN 0.494 nan 8.290 nan 0.000 0.463 100 E N 0.056 120.301 120.200 0.075 0.000 2.474 100 E HA 0.196 4.546 4.350 0.000 0.000 0.195 100 E C 0.098 176.785 176.600 0.145 0.000 1.039 100 E CA -0.214 56.237 56.400 0.085 0.000 0.881 100 E CB 0.348 30.087 29.700 0.064 0.000 0.970 100 E HN 0.400 nan 8.360 nan 0.000 0.486 101 L N 1.869 123.187 121.223 0.159 0.000 2.397 101 L HA 0.160 4.500 4.340 0.000 0.000 0.271 101 L C 0.435 177.416 176.870 0.185 0.000 1.148 101 L CA 0.340 55.344 54.840 0.274 0.000 0.825 101 L CB 0.659 42.853 42.059 0.226 0.000 1.117 101 L HN 0.016 nan 8.230 nan 0.000 0.456 102 E N 0.816 121.082 120.200 0.111 0.000 2.299 102 E HA 0.126 4.476 4.350 0.000 0.000 0.260 102 E C 0.249 176.775 176.600 -0.123 0.000 0.944 102 E CA -0.674 55.632 56.400 -0.156 0.000 0.815 102 E CB 1.853 31.299 29.700 -0.424 0.000 1.252 102 E HN 0.554 nan 8.360 nan 0.000 0.418 103 E N 0.270 120.412 120.200 -0.095 0.000 2.085 103 E HA -0.229 4.121 4.350 0.000 0.000 0.194 103 E C 1.665 178.299 176.600 0.058 0.000 0.994 103 E CA 2.109 58.500 56.400 -0.015 0.000 0.801 103 E CB 0.044 29.718 29.700 -0.044 0.000 0.743 103 E HN 0.687 nan 8.360 nan 0.000 0.453 104 T N -2.223 112.295 114.554 -0.060 0.000 2.803 104 T HA -0.200 4.150 4.350 0.000 0.000 0.269 104 T C 1.483 176.271 174.700 0.146 0.000 1.052 104 T CA 1.767 63.877 62.100 0.016 0.000 1.136 104 T CB -0.712 68.117 68.868 -0.064 0.000 0.864 104 T HN 0.420 nan 8.240 nan 0.000 0.467 105 H N -1.062 118.089 119.070 0.136 0.000 2.357 105 H HA 0.038 4.594 4.556 0.000 0.000 0.301 105 H C 2.122 177.583 175.328 0.222 0.000 1.082 105 H CA 1.054 57.177 56.048 0.126 0.000 1.342 105 H CB -0.149 29.657 29.762 0.073 0.000 1.389 105 H HN 0.389 nan 8.280 nan 0.000 0.511 106 W N 2.615 124.013 121.300 0.163 0.000 2.379 106 W HA -0.173 4.487 4.660 0.000 0.000 0.307 106 W C 0.995 177.575 176.519 0.102 0.000 1.200 106 W CA 1.515 58.922 57.345 0.103 0.000 1.297 106 W CB -0.357 29.137 29.460 0.057 0.000 1.140 106 W HN 0.212 nan 8.180 nan 0.000 0.507 107 D N -0.190 120.457 120.400 0.413 0.000 2.097 107 D HA -0.238 4.402 4.640 0.000 0.000 0.195 107 D C 1.964 178.357 176.300 0.154 0.000 0.989 107 D CA 1.681 55.841 54.000 0.267 0.000 0.827 107 D CB -1.387 39.562 40.800 0.248 0.000 0.966 107 D HN 0.316 nan 8.370 nan 0.000 0.456 108 W N 1.817 123.131 121.300 0.023 0.000 2.335 108 W HA -0.215 4.445 4.660 0.000 0.000 0.311 108 W C 1.603 178.078 176.519 -0.073 0.000 1.213 108 W CA 1.916 59.253 57.345 -0.013 0.000 1.274 108 W CB -0.470 28.999 29.460 0.014 0.000 1.148 108 W HN -0.042 nan 8.180 nan 0.000 0.498 109 T N 1.526 116.126 114.554 0.078 0.000 2.770 109 T HA -0.247 4.103 4.350 0.000 0.000 0.263 109 T C 1.698 176.239 174.700 -0.265 0.000 1.039 109 T CA 1.909 63.945 62.100 -0.107 0.000 1.142 109 T CB -0.549 68.271 68.868 -0.080 0.000 0.868 109 T HN 0.047 nan 8.240 nan 0.000 0.435 110 M N 2.013 121.405 119.600 -0.347 0.000 2.117 110 M HA -0.030 4.450 4.480 0.000 0.000 0.262 110 M C 1.747 177.917 176.300 -0.216 0.000 1.065 110 M CA 1.347 56.424 55.300 -0.371 0.000 1.114 110 M CB -0.618 31.652 32.600 -0.550 0.000 1.361 110 M HN 0.002 nan 8.290 nan 0.000 0.408 111 N N 0.195 118.785 118.700 -0.183 0.000 2.084 111 N HA -0.094 4.646 4.740 0.000 0.000 0.190 111 N C 1.769 177.167 175.510 -0.186 0.000 1.030 111 N CA 1.864 54.825 53.050 -0.148 0.000 0.849 111 N CB -0.413 37.984 38.487 -0.150 0.000 1.012 111 N HN 0.450 nan 8.380 nan 0.000 0.423 112 I N 0.580 120.971 120.570 -0.299 0.000 2.584 112 I HA -0.108 4.062 4.170 0.000 0.000 0.255 112 I C 1.093 177.105 176.117 -0.174 0.000 1.145 112 I CA 0.685 61.812 61.300 -0.288 0.000 1.462 112 I CB -0.029 37.688 38.000 -0.472 0.000 1.102 112 I HN 0.038 nan 8.210 nan 0.000 0.433 113 N N 0.428 119.021 118.700 -0.178 0.000 2.395 113 N HA 0.082 4.822 4.740 0.000 0.000 0.175 113 N C 1.380 176.840 175.510 -0.084 0.000 1.029 113 N CA 1.195 54.170 53.050 -0.125 0.000 0.897 113 N CB 0.299 38.693 38.487 -0.155 0.000 0.991 113 N HN 0.310 nan 8.380 nan 0.000 0.441 114 A N 0.125 122.891 122.820 -0.091 0.000 1.964 114 A HA 0.146 4.466 4.320 0.000 0.000 0.198 114 A C 1.842 179.417 177.584 -0.016 0.000 1.599 114 A CA 0.133 52.135 52.037 -0.059 0.000 0.968 114 A CB -0.059 18.884 19.000 -0.094 0.000 1.029 114 A HN 0.059 nan 8.150 nan 0.000 0.508 115 K N 0.584 120.982 120.400 -0.003 0.000 2.103 115 K HA -0.136 4.184 4.320 0.000 0.000 0.207 115 K C 1.998 178.700 176.600 0.170 0.000 1.048 115 K CA 1.448 57.795 56.287 0.100 0.000 0.930 115 K CB -0.284 32.285 32.500 0.115 0.000 0.716 115 K HN 0.360 nan 8.250 nan 0.000 0.444 116 A N 1.460 124.339 122.820 0.099 0.000 1.908 116 A HA -0.187 4.133 4.320 0.000 0.000 0.218 116 A C 2.036 179.714 177.584 0.155 0.000 1.181 116 A CA 1.530 53.644 52.037 0.129 0.000 0.627 116 A CB -0.625 18.420 19.000 0.074 0.000 0.818 116 A HN 0.417 nan 8.150 nan 0.000 0.445 117 L N -0.717 120.575 121.223 0.115 0.000 2.046 117 L HA -0.105 4.235 4.340 0.000 0.000 0.208 117 L C 2.213 179.109 176.870 0.043 0.000 1.077 117 L CA 2.094 57.020 54.840 0.143 0.000 0.747 117 L CB -0.721 41.385 42.059 0.077 0.000 0.896 117 L HN 0.380 nan 8.230 nan 0.000 0.432 118 L N -0.900 120.272 121.223 -0.085 0.000 1.994 118 L HA -0.180 4.160 4.340 0.000 0.000 0.208 118 L C 2.204 178.788 176.870 -0.477 0.000 1.071 118 L CA 2.055 56.697 54.840 -0.329 0.000 0.745 118 L CB -0.923 40.807 42.059 -0.548 0.000 0.892 118 L HN 0.241 nan 8.230 nan 0.000 0.431 119 F N -1.392 118.516 119.950 -0.070 0.000 2.234 119 F HA -0.104 4.423 4.527 0.000 0.000 0.296 119 F C 2.616 178.261 175.800 -0.258 0.000 1.089 119 F CA 1.141 59.060 58.000 -0.135 0.000 1.343 119 F CB -1.090 37.849 39.000 -0.101 0.000 1.040 119 F HN 0.159 nan 8.300 nan 0.000 0.498 120 C N 0.132 119.379 119.300 -0.088 0.000 2.429 120 C HA -0.158 4.303 4.460 0.000 0.000 0.277 120 C C 3.155 177.794 174.990 -0.586 0.000 1.262 120 C CA 1.163 59.949 59.018 -0.386 0.000 1.733 120 C CB -1.454 26.158 27.740 -0.213 0.000 2.010 120 C HN 0.529 nan 8.230 nan 0.000 0.483 121 A N -0.113 122.589 122.820 -0.197 0.000 1.902 121 A HA -0.241 4.079 4.320 0.000 0.000 0.217 121 A C 2.075 179.524 177.584 -0.226 0.000 1.181 121 A CA 1.646 53.621 52.037 -0.105 0.000 0.623 121 A CB -0.629 18.380 19.000 0.015 0.000 0.818 121 A HN 0.759 nan 8.150 nan 0.000 0.443 122 Q N -0.663 118.977 119.800 -0.267 0.000 2.061 122 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 122 Q C 2.007 177.824 176.000 -0.304 0.000 0.984 122 Q CA 1.519 57.179 55.803 -0.239 0.000 0.846 122 Q CB -0.207 28.405 28.738 -0.210 0.000 0.902 122 Q HN 0.606 nan 8.270 nan 0.000 0.421 123 E N 0.466 120.347 120.200 -0.532 0.000 2.072 123 E HA -0.134 4.216 4.350 0.000 0.000 0.191 123 E C 1.983 178.189 176.600 -0.657 0.000 0.985 123 E CA 1.058 57.031 56.400 -0.711 0.000 0.801 123 E CB -0.280 28.639 29.700 -1.301 0.000 0.750 123 E HN 0.348 nan 8.360 nan 0.000 0.452 124 A N 1.702 124.062 122.820 -0.766 0.000 1.908 124 A HA -0.136 4.184 4.320 0.000 0.000 0.218 124 A C 2.444 179.997 177.584 -0.052 0.000 1.181 124 A CA 2.223 54.155 52.037 -0.175 0.000 0.627 124 A CB -0.626 18.319 19.000 -0.092 0.000 0.818 124 A HN 0.272 nan 8.150 nan 0.000 0.445 125 A N -0.304 122.458 122.820 -0.097 0.000 1.933 125 A HA -0.162 4.158 4.320 0.000 0.000 0.218 125 A C 2.092 179.657 177.584 -0.031 0.000 1.175 125 A CA 1.807 53.819 52.037 -0.042 0.000 0.628 125 A CB -0.418 18.547 19.000 -0.057 0.000 0.814 125 A HN 0.566 nan 8.150 nan 0.000 0.444 126 K N -0.398 119.969 120.400 -0.056 0.000 2.097 126 K HA -0.034 4.286 4.320 0.000 0.000 0.206 126 K C 1.768 178.377 176.600 0.015 0.000 1.049 126 K CA 1.375 57.647 56.287 -0.026 0.000 0.933 126 K CB -0.327 32.147 32.500 -0.043 0.000 0.717 126 K HN 0.489 nan 8.250 nan 0.000 0.442 127 L N 0.080 121.330 121.223 0.045 0.000 2.131 127 L HA -0.056 4.284 4.340 0.000 0.000 0.206 127 L C 2.403 179.320 176.870 0.079 0.000 1.087 127 L CA 0.804 55.696 54.840 0.088 0.000 0.767 127 L CB -0.282 41.872 42.059 0.158 0.000 0.917 127 L HN 0.197 nan 8.230 nan 0.000 0.441 128 M N 0.081 119.723 119.600 0.071 0.000 2.279 128 M HA -0.200 4.280 4.480 0.000 0.000 0.264 128 M C 2.167 178.491 176.300 0.041 0.000 1.062 128 M CA 1.655 56.994 55.300 0.066 0.000 1.099 128 M CB -0.334 32.302 32.600 0.059 0.000 1.394 128 M HN 0.301 nan 8.290 nan 0.000 0.426 129 E N 0.919 121.135 120.200 0.027 0.000 2.265 129 E HA -0.210 4.140 4.350 0.000 0.000 0.196 129 E C 1.419 178.033 176.600 0.023 0.000 0.996 129 E CA 1.054 57.465 56.400 0.017 0.000 0.832 129 E CB -0.313 29.392 29.700 0.008 0.000 0.756 129 E HN 0.498 nan 8.360 nan 0.000 0.491 130 K N 0.233 120.653 120.400 0.033 0.000 2.280 130 K HA -0.065 4.255 4.320 0.000 0.000 0.202 130 K C 0.561 177.180 176.600 0.031 0.000 1.047 130 K CA 1.433 57.740 56.287 0.033 0.000 0.942 130 K CB -0.044 32.482 32.500 0.044 0.000 0.739 130 K HN 0.190 nan 8.250 nan 0.000 0.457 131 N N -1.297 117.423 118.700 0.034 0.000 2.241 131 N HA 0.112 4.852 4.740 0.000 0.000 0.238 131 N C 0.003 175.528 175.510 0.025 0.000 1.244 131 N CA 0.317 53.385 53.050 0.030 0.000 0.880 131 N CB 1.947 40.456 38.487 0.037 0.000 1.179 131 N HN 0.201 nan 8.380 nan 0.000 0.513 132 G N -0.656 108.155 108.800 0.020 0.000 2.157 132 G HA2 0.035 3.995 3.960 0.000 0.000 0.239 132 G HA3 0.035 3.995 3.960 0.000 0.000 0.239 132 G C 0.398 175.300 174.900 0.003 0.000 0.982 132 G CA -0.111 44.995 45.100 0.010 0.000 0.650 132 G HN 0.777 nan 8.290 nan 0.000 0.527 133 G N -2.271 106.535 108.800 0.009 0.000 2.352 133 G HA2 0.722 4.682 3.960 0.000 0.000 0.283 133 G HA3 0.722 4.682 3.960 0.000 0.000 0.283 133 G C 0.127 175.031 174.900 0.006 0.000 1.308 133 G CA 1.113 46.205 45.100 -0.013 0.000 0.892 133 G HN 2.354 nan 8.290 nan 0.000 0.504 134 G N -2.080 106.688 108.800 -0.053 0.000 2.321 134 G HA2 0.650 4.610 3.960 0.000 0.000 0.296 134 G HA3 0.650 4.610 3.960 0.000 0.000 0.296 134 G C -2.105 172.690 174.900 -0.176 0.000 1.287 134 G CA -0.419 44.691 45.100 0.017 0.000 0.846 134 G HN 1.165 nan 8.290 nan 0.000 0.508 135 H N -1.222 117.878 119.070 0.051 0.000 2.717 135 H HA 0.744 5.300 4.556 0.000 0.000 0.366 135 H C -0.511 174.838 175.328 0.035 0.000 1.132 135 H CA -0.450 55.608 56.048 0.016 0.000 1.180 135 H CB 2.113 31.861 29.762 -0.023 0.000 1.678 135 H HN 0.458 nan 8.280 nan 0.000 0.537 136 I N 2.814 123.447 120.570 0.105 0.000 2.466 136 I HA 0.413 4.583 4.170 0.000 0.000 0.289 136 I C -0.914 175.171 176.117 -0.053 0.000 1.026 136 I CA -0.915 60.408 61.300 0.039 0.000 1.078 136 I CB 1.929 39.990 38.000 0.103 0.000 1.249 136 I HN 0.218 nan 8.210 nan 0.000 0.429 137 V N 4.571 124.386 119.914 -0.165 0.000 2.638 137 V HA 0.464 4.584 4.120 0.000 0.000 0.306 137 V C -0.266 175.698 176.094 -0.216 0.000 1.052 137 V CA -0.456 61.762 62.300 -0.138 0.000 0.885 137 V CB 2.090 33.851 31.823 -0.103 0.000 0.999 137 V HN 0.739 nan 8.190 nan 0.000 0.424 138 S N 4.618 120.232 115.700 -0.145 0.000 2.578 138 S HA 0.706 5.176 4.470 0.000 0.000 0.301 138 S C -0.612 173.943 174.600 -0.074 0.000 1.091 138 S CA -0.565 57.552 58.200 -0.138 0.000 1.032 138 S CB 1.503 64.649 63.200 -0.090 0.000 1.064 138 S HN 0.486 nan 8.310 nan 0.000 0.508 139 I N 2.187 122.722 120.570 -0.058 0.000 2.336 139 I HA 0.506 4.676 4.170 0.000 0.000 0.292 139 I C 0.556 176.677 176.117 0.007 0.000 0.991 139 I CA -0.071 61.218 61.300 -0.019 0.000 1.227 139 I CB 1.088 39.081 38.000 -0.012 0.000 1.366 139 I HN 0.545 nan 8.210 nan 0.000 0.466 140 S N 4.144 119.858 115.700 0.023 0.000 2.841 140 S HA 0.870 5.340 4.470 0.000 0.000 0.318 140 S C -0.413 174.228 174.600 0.069 0.000 1.127 140 S CA -0.211 58.018 58.200 0.049 0.000 0.883 140 S CB 1.774 64.997 63.200 0.039 0.000 1.271 140 S HN 0.814 nan 8.310 nan 0.000 0.567 141 S N -0.236 115.521 115.700 0.094 0.000 2.671 141 S HA 0.476 4.946 4.470 0.000 0.000 0.277 141 S C 0.477 175.105 174.600 0.047 0.000 1.165 141 S CA -0.802 57.440 58.200 0.070 0.000 0.822 141 S CB 0.263 63.525 63.200 0.103 0.000 1.150 141 S HN 0.576 nan 8.310 nan 0.000 0.479 142 L N 0.887 122.100 121.223 -0.016 0.000 2.353 142 L HA 0.092 4.432 4.340 0.000 0.000 0.220 142 L C 2.438 179.306 176.870 -0.004 0.000 1.133 142 L CA 1.310 56.139 54.840 -0.020 0.000 0.798 142 L CB -0.875 41.150 42.059 -0.056 0.000 0.922 142 L HN 0.993 nan 8.230 nan 0.000 0.445 143 G N -0.585 108.210 108.800 -0.009 0.000 2.679 143 G HA2 -0.179 3.781 3.960 0.000 0.000 0.212 143 G HA3 -0.179 3.781 3.960 0.000 0.000 0.212 143 G C 1.716 176.750 174.900 0.223 0.000 1.137 143 G CA 0.749 45.914 45.100 0.109 0.000 0.787 143 G HN 0.507 nan 8.290 nan 0.000 0.534 144 S N 0.896 116.698 115.700 0.170 0.000 2.402 144 S HA -0.081 4.389 4.470 0.000 0.000 0.229 144 S C 2.131 176.789 174.600 0.097 0.000 1.021 144 S CA 1.302 59.575 58.200 0.121 0.000 0.974 144 S CB -0.296 62.957 63.200 0.088 0.000 0.800 144 S HN 0.700 nan 8.310 nan 0.000 0.484 145 I N -3.411 117.210 120.570 0.085 0.000 4.403 145 I HA 0.486 4.656 4.170 0.000 0.000 0.331 145 I C 0.459 176.624 176.117 0.081 0.000 1.327 145 I CA -0.695 60.649 61.300 0.074 0.000 1.175 145 I CB 0.402 38.435 38.000 0.055 0.000 1.165 145 I HN -0.058 nan 8.210 nan 0.000 0.413 146 R N 0.786 121.336 120.500 0.083 0.000 2.923 146 R HA 0.394 4.734 4.340 0.000 0.000 0.252 146 R C -1.583 174.799 176.300 0.135 0.000 1.130 146 R CA -0.822 55.337 56.100 0.098 0.000 1.043 146 R CB 1.294 31.630 30.300 0.059 0.000 1.205 146 R HN 0.103 nan 8.270 nan 0.000 0.495 147 Y N 1.143 121.479 120.300 0.060 0.000 2.350 147 Y HA 0.337 4.888 4.550 0.000 0.000 0.340 147 Y C -0.944 174.993 175.900 0.061 0.000 1.006 147 Y CA -0.605 57.543 58.100 0.079 0.000 1.166 147 Y CB 0.591 39.091 38.460 0.066 0.000 1.168 147 Y HN 0.271 nan 8.280 nan 0.000 0.502 148 L N 6.575 127.412 121.223 -0.643 0.000 2.341 148 L HA 0.340 4.680 4.340 0.000 0.000 0.278 148 L C -0.362 176.076 176.870 -0.719 0.000 1.005 148 L CA -0.822 53.701 54.840 -0.528 0.000 0.818 148 L CB 1.554 43.367 42.059 -0.411 0.000 1.259 148 L HN 0.746 nan 8.230 nan 0.000 0.418 149 E N 4.062 124.030 120.200 -0.386 0.000 2.452 149 E HA -0.039 4.311 4.350 0.000 0.000 0.261 149 E C 0.188 176.827 176.600 0.066 0.000 0.987 149 E CA 0.328 56.675 56.400 -0.089 0.000 0.926 149 E CB 0.275 30.076 29.700 0.169 0.000 0.934 149 E HN 0.672 nan 8.360 nan 0.000 0.452 150 N N 2.169 120.928 118.700 0.099 0.000 2.900 150 N HA -0.304 4.436 4.740 0.000 0.000 0.240 150 N C -0.144 175.416 175.510 0.084 0.000 0.953 150 N CA 1.360 54.469 53.050 0.098 0.000 0.950 150 N CB -1.365 37.177 38.487 0.091 0.000 1.102 150 N HN 0.664 nan 8.380 nan 0.000 0.593 151 Y N 1.086 121.333 120.300 -0.088 0.000 2.493 151 Y HA 0.115 4.665 4.550 0.000 0.000 0.275 151 Y C 1.882 177.746 175.900 -0.060 0.000 1.183 151 Y CA 0.638 58.688 58.100 -0.085 0.000 1.258 151 Y CB 0.351 38.795 38.460 -0.026 0.000 1.108 151 Y HN 0.049 nan 8.280 nan 0.000 0.521 152 T N -0.365 114.216 114.554 0.045 0.000 2.620 152 T HA -0.323 4.027 4.350 0.000 0.000 0.267 152 T C 2.007 176.668 174.700 -0.065 0.000 1.044 152 T CA 2.694 64.822 62.100 0.047 0.000 1.161 152 T CB -0.691 68.252 68.868 0.126 0.000 0.862 152 T HN 0.652 nan 8.240 nan 0.000 0.438 153 T N 0.803 115.295 114.554 -0.105 0.000 2.684 153 T HA -0.108 4.242 4.350 0.000 0.000 0.267 153 T C 2.049 176.544 174.700 -0.341 0.000 1.036 153 T CA 1.510 63.511 62.100 -0.165 0.000 1.148 153 T CB -0.983 67.822 68.868 -0.105 0.000 0.863 153 T HN 0.254 nan 8.240 nan 0.000 0.436 154 V N 1.914 121.503 119.914 -0.542 0.000 2.379 154 V HA 0.081 4.201 4.120 0.000 0.000 0.245 154 V C 3.139 178.833 176.094 -0.667 0.000 1.044 154 V CA 1.653 63.510 62.300 -0.739 0.000 1.036 154 V CB -1.517 29.599 31.823 -1.177 0.000 0.664 154 V HN 0.677 nan 8.190 nan 0.000 0.453 155 G N -0.036 108.362 108.800 -0.670 0.000 2.418 155 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 155 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 155 G C 1.667 176.543 174.900 -0.041 0.000 1.158 155 G CA 1.235 46.304 45.100 -0.051 0.000 0.771 155 G HN 0.370 nan 8.290 nan 0.000 0.545 156 V N 1.835 121.694 119.914 -0.092 0.000 2.358 156 V HA -0.196 3.924 4.120 0.000 0.000 0.246 156 V C 3.271 179.270 176.094 -0.158 0.000 1.047 156 V CA 2.318 64.573 62.300 -0.075 0.000 1.035 156 V CB -0.421 31.364 31.823 -0.062 0.000 0.658 156 V HN 0.625 nan 8.190 nan 0.000 0.452 157 S N -0.274 115.272 115.700 -0.257 0.000 2.399 157 S HA -0.196 4.274 4.470 0.000 0.000 0.231 157 S C 1.962 176.483 174.600 -0.132 0.000 1.022 157 S CA 0.986 59.039 58.200 -0.245 0.000 0.983 157 S CB -0.292 62.733 63.200 -0.292 0.000 0.803 157 S HN 0.444 nan 8.310 nan 0.000 0.480 158 K N 1.748 122.095 120.400 -0.088 0.000 2.167 158 K HA 0.317 4.637 4.320 0.000 0.000 0.203 158 K C 2.444 179.049 176.600 0.008 0.000 1.052 158 K CA 1.086 57.365 56.287 -0.014 0.000 0.956 158 K CB -1.125 31.411 32.500 0.060 0.000 0.735 158 K HN 0.498 nan 8.250 nan 0.000 0.451 159 A N 1.570 124.397 122.820 0.012 0.000 1.902 159 A HA -0.089 4.231 4.320 0.000 0.000 0.217 159 A C 2.407 180.005 177.584 0.024 0.000 1.181 159 A CA 2.023 54.079 52.037 0.032 0.000 0.623 159 A CB -0.588 18.440 19.000 0.046 0.000 0.818 159 A HN 0.266 nan 8.150 nan 0.000 0.443 160 A N -0.277 122.541 122.820 -0.004 0.000 1.902 160 A HA -0.083 4.237 4.320 0.000 0.000 0.217 160 A C 2.153 179.738 177.584 0.002 0.000 1.181 160 A CA 1.594 53.628 52.037 -0.006 0.000 0.623 160 A CB -0.594 18.376 19.000 -0.049 0.000 0.818 160 A HN 0.520 nan 8.150 nan 0.000 0.443 161 L N 0.112 121.328 121.223 -0.012 0.000 2.042 161 L HA -0.184 4.156 4.340 0.000 0.000 0.210 161 L C 2.149 179.029 176.870 0.017 0.000 1.076 161 L CA 2.539 57.377 54.840 -0.003 0.000 0.749 161 L CB -1.093 40.958 42.059 -0.013 0.000 0.893 161 L HN 0.551 nan 8.230 nan 0.000 0.432 162 E N -0.373 119.842 120.200 0.025 0.000 2.106 162 E HA -0.143 4.207 4.350 0.000 0.000 0.192 162 E C 2.151 178.784 176.600 0.054 0.000 0.984 162 E CA 1.050 57.470 56.400 0.033 0.000 0.806 162 E CB -0.028 29.692 29.700 0.034 0.000 0.750 162 E HN 0.619 nan 8.360 nan 0.000 0.458 163 A N 1.143 124.010 122.820 0.077 0.000 1.929 163 A HA -0.128 4.192 4.320 0.000 0.000 0.216 163 A C 2.116 179.831 177.584 0.219 0.000 1.176 163 A CA 0.726 52.852 52.037 0.149 0.000 0.628 163 A CB -0.400 18.694 19.000 0.157 0.000 0.816 163 A HN 0.193 nan 8.150 nan 0.000 0.444 164 L N 0.046 121.346 121.223 0.129 0.000 2.083 164 L HA -0.117 4.223 4.340 0.000 0.000 0.209 164 L C 2.431 179.366 176.870 0.107 0.000 1.083 164 L CA 2.663 57.574 54.840 0.117 0.000 0.752 164 L CB -1.182 40.895 42.059 0.031 0.000 0.899 164 L HN 0.384 nan 8.230 nan 0.000 0.433 165 T N -0.388 114.203 114.554 0.062 0.000 2.699 165 T HA -0.240 4.110 4.350 0.000 0.000 0.268 165 T C 1.998 176.708 174.700 0.017 0.000 1.036 165 T CA 1.852 63.970 62.100 0.031 0.000 1.147 165 T CB -0.188 68.687 68.868 0.013 0.000 0.862 165 T HN 0.389 nan 8.240 nan 0.000 0.446 166 R N -0.472 120.034 120.500 0.011 0.000 2.066 166 R HA -0.043 4.297 4.340 0.000 0.000 0.232 166 R C 2.348 178.556 176.300 -0.153 0.000 1.131 166 R CA 1.403 57.453 56.100 -0.084 0.000 0.955 166 R CB -0.452 29.764 30.300 -0.139 0.000 0.851 166 R HN 0.448 nan 8.270 nan 0.000 0.432 167 Y N 0.999 121.288 120.300 -0.019 0.000 2.181 167 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 167 Y C 2.245 178.126 175.900 -0.031 0.000 1.146 167 Y CA 1.235 59.320 58.100 -0.025 0.000 1.164 167 Y CB -0.244 38.198 38.460 -0.030 0.000 0.982 167 Y HN -0.023 nan 8.280 nan 0.000 0.515 168 L N -1.096 120.186 121.223 0.098 0.000 2.093 168 L HA -0.207 4.133 4.340 0.000 0.000 0.208 168 L C 2.654 179.524 176.870 0.001 0.000 1.085 168 L CA 0.959 55.821 54.840 0.037 0.000 0.755 168 L CB -0.802 41.273 42.059 0.027 0.000 0.904 168 L HN 0.208 nan 8.230 nan 0.000 0.435 169 A N -0.339 122.471 122.820 -0.017 0.000 1.933 169 A HA -0.142 4.178 4.320 0.000 0.000 0.218 169 A C 2.324 179.881 177.584 -0.046 0.000 1.175 169 A CA 1.813 53.829 52.037 -0.035 0.000 0.628 169 A CB -0.692 18.282 19.000 -0.043 0.000 0.814 169 A HN 0.199 nan 8.150 nan 0.000 0.444 170 V N -0.113 119.764 119.914 -0.061 0.000 2.255 170 V HA -0.201 3.919 4.120 0.000 0.000 0.243 170 V C 2.337 178.411 176.094 -0.033 0.000 1.038 170 V CA 2.076 64.339 62.300 -0.061 0.000 1.008 170 V CB -0.791 30.973 31.823 -0.098 0.000 0.645 170 V HN 0.612 nan 8.190 nan 0.000 0.449 171 E N -0.142 120.050 120.200 -0.013 0.000 2.274 171 E HA -0.117 4.233 4.350 0.000 0.000 0.194 171 E C 1.748 178.340 176.600 -0.012 0.000 0.996 171 E CA 0.645 57.044 56.400 -0.002 0.000 0.840 171 E CB 0.011 29.724 29.700 0.022 0.000 0.772 171 E HN 0.299 nan 8.360 nan 0.000 0.491 172 L N 0.233 121.445 121.223 -0.018 0.000 2.567 172 L HA 0.082 4.422 4.340 0.000 0.000 0.225 172 L C 1.986 178.837 176.870 -0.032 0.000 1.119 172 L CA 0.877 55.703 54.840 -0.024 0.000 0.871 172 L CB -0.387 41.659 42.059 -0.022 0.000 1.036 172 L HN -0.063 nan 8.230 nan 0.000 0.459 173 S N 0.891 116.570 115.700 -0.034 0.000 2.383 173 S HA -0.107 4.363 4.470 0.000 0.000 0.229 173 S C -0.376 174.204 174.600 -0.033 0.000 1.030 173 S CA 1.341 59.517 58.200 -0.039 0.000 1.002 173 S CB -0.703 62.475 63.200 -0.037 0.000 0.829 173 S HN 0.330 nan 8.310 nan 0.000 0.467 174 P HA -0.034 nan 4.420 nan 0.000 0.222 174 P C 0.614 177.901 177.300 -0.022 0.000 1.147 174 P CA 1.015 64.102 63.100 -0.021 0.000 0.790 174 P CB -0.006 31.683 31.700 -0.017 0.000 0.780 175 K N -0.432 119.953 120.400 -0.025 0.000 2.417 175 K HA 0.070 4.390 4.320 0.000 0.000 0.196 175 K C 0.043 176.624 176.600 -0.032 0.000 1.023 175 K CA 0.069 56.342 56.287 -0.024 0.000 1.122 175 K CB -0.031 32.456 32.500 -0.022 0.000 0.850 175 K HN -0.064 nan 8.250 nan 0.000 0.521 176 Q N -0.101 119.673 119.800 -0.043 0.000 2.468 176 Q HA -0.203 4.137 4.340 0.000 0.000 0.289 176 Q C -0.601 175.341 176.000 -0.098 0.000 1.299 176 Q CA 1.044 56.810 55.803 -0.062 0.000 0.838 176 Q CB -2.377 26.332 28.738 -0.047 0.000 1.195 176 Q HN 0.454 nan 8.270 nan 0.000 0.456 177 I N 0.815 121.330 120.570 -0.091 0.000 2.378 177 I HA 0.352 4.522 4.170 0.000 0.000 0.291 177 I C 0.359 176.396 176.117 -0.133 0.000 0.992 177 I CA -1.008 60.224 61.300 -0.114 0.000 1.154 177 I CB 1.121 39.092 38.000 -0.050 0.000 1.315 177 I HN -0.024 nan 8.210 nan 0.000 0.448 178 I N 7.446 127.880 120.570 -0.227 0.000 2.321 178 I HA 0.291 4.462 4.170 0.000 0.000 0.291 178 I C -0.342 175.732 176.117 -0.071 0.000 0.998 178 I CA -0.318 60.884 61.300 -0.163 0.000 1.227 178 I CB 1.421 39.273 38.000 -0.248 0.000 1.368 178 I HN 0.142 nan 8.210 nan 0.000 0.466 179 V N 7.068 126.960 119.914 -0.038 0.000 2.444 179 V HA 0.599 4.719 4.120 0.000 0.000 0.294 179 V C -0.169 175.916 176.094 -0.015 0.000 1.022 179 V CA -0.613 61.678 62.300 -0.015 0.000 0.850 179 V CB 1.347 33.165 31.823 -0.008 0.000 0.992 179 V HN 0.748 nan 8.190 nan 0.000 0.426 180 N N 1.847 120.538 118.700 -0.015 0.000 3.204 180 N HA 0.882 5.622 4.740 0.000 0.000 0.285 180 N C -0.837 174.662 175.510 -0.018 0.000 1.536 180 N CA -0.389 52.654 53.050 -0.012 0.000 0.832 180 N CB 2.562 41.046 38.487 -0.005 0.000 1.645 180 N HN 0.763 nan 8.380 nan 0.000 0.586 181 A N -0.034 122.782 122.820 -0.007 0.000 2.566 181 A HA 0.755 5.075 4.320 0.000 0.000 0.292 181 A C -1.400 176.188 177.584 0.006 0.000 1.112 181 A CA -0.472 51.558 52.037 -0.011 0.000 0.707 181 A CB 1.342 20.339 19.000 -0.006 0.000 1.302 181 A HN 0.237 nan 8.150 nan 0.000 0.409 182 V N 0.887 120.803 119.914 0.003 0.000 2.531 182 V HA 0.672 4.792 4.120 0.000 0.000 0.301 182 V C 0.047 176.149 176.094 0.014 0.000 1.034 182 V CA -0.454 61.855 62.300 0.015 0.000 0.865 182 V CB 1.601 33.432 31.823 0.013 0.000 0.995 182 V HN 0.950 nan 8.190 nan 0.000 0.424 183 S N 3.428 119.139 115.700 0.018 0.000 2.449 183 S HA 0.803 5.273 4.470 0.000 0.000 0.310 183 S C 0.050 174.657 174.600 0.011 0.000 1.096 183 S CA -0.080 58.132 58.200 0.020 0.000 1.095 183 S CB 1.236 64.449 63.200 0.023 0.000 1.007 183 S HN 1.103 nan 8.310 nan 0.000 0.474 184 G N 2.550 111.356 108.800 0.010 0.000 2.417 184 G HA2 0.627 4.587 3.960 0.000 0.000 0.334 184 G HA3 0.627 4.587 3.960 0.000 0.000 0.334 184 G C 0.370 175.255 174.900 -0.025 0.000 1.150 184 G CA -0.485 44.612 45.100 -0.005 0.000 0.923 184 G HN 0.960 nan 8.290 nan 0.000 0.485 185 G N -0.502 108.275 108.800 -0.037 0.000 2.553 185 G HA2 0.579 4.539 3.960 0.000 0.000 0.278 185 G HA3 0.579 4.539 3.960 0.000 0.000 0.278 185 G C 0.568 175.420 174.900 -0.079 0.000 1.349 185 G CA 0.237 45.298 45.100 -0.065 0.000 1.037 185 G HN 1.144 nan 8.290 nan 0.000 0.508 186 A N -1.050 121.702 122.820 -0.114 0.000 2.462 186 A HA 0.546 4.866 4.320 0.000 0.000 0.243 186 A C -0.073 177.457 177.584 -0.089 0.000 1.076 186 A CA 0.142 52.096 52.037 -0.138 0.000 0.773 186 A CB -0.064 18.819 19.000 -0.195 0.000 1.010 186 A HN 0.503 nan 8.150 nan 0.000 0.493 187 I N 1.068 121.595 120.570 -0.071 0.000 2.582 187 I HA 0.193 4.363 4.170 0.000 0.000 0.292 187 I C -0.789 175.305 176.117 -0.038 0.000 1.066 187 I CA -0.749 60.527 61.300 -0.040 0.000 1.053 187 I CB 2.212 40.203 38.000 -0.015 0.000 1.241 187 I HN 0.605 nan 8.210 nan 0.000 0.421 188 D N 4.878 125.259 120.400 -0.033 0.000 2.398 188 D HA 0.163 4.803 4.640 0.000 0.000 0.250 188 D C -0.084 176.210 176.300 -0.009 0.000 1.287 188 D CA 0.313 54.297 54.000 -0.027 0.000 0.992 188 D CB 0.275 41.059 40.800 -0.027 0.000 1.071 188 D HN 0.687 nan 8.370 nan 0.000 0.514 189 T N -0.341 114.214 114.554 0.002 0.000 2.831 189 T HA 0.291 4.641 4.350 0.000 0.000 0.287 189 T C 0.850 175.560 174.700 0.017 0.000 1.070 189 T CA -0.768 61.342 62.100 0.017 0.000 1.010 189 T CB 1.198 70.087 68.868 0.036 0.000 1.264 189 T HN -0.116 nan 8.240 nan 0.000 0.532 190 D N 0.293 120.704 120.400 0.019 0.000 2.263 190 D HA 0.061 4.701 4.640 0.000 0.000 0.208 190 D C 2.156 178.438 176.300 -0.030 0.000 0.971 190 D CA 1.415 55.410 54.000 -0.008 0.000 0.867 190 D CB -0.524 40.278 40.800 0.003 0.000 0.929 190 D HN 0.710 nan 8.370 nan 0.000 0.492 191 A N 0.415 123.273 122.820 0.063 0.000 2.015 191 A HA -0.056 4.264 4.320 0.000 0.000 0.219 191 A C 2.234 179.951 177.584 0.222 0.000 1.163 191 A CA 0.461 52.602 52.037 0.173 0.000 0.646 191 A CB -0.544 18.624 19.000 0.281 0.000 0.806 191 A HN 0.218 nan 8.150 nan 0.000 0.448 192 L N -0.635 120.683 121.223 0.158 0.000 2.265 192 L HA -0.178 4.162 4.340 0.000 0.000 0.215 192 L C 2.176 179.180 176.870 0.222 0.000 1.117 192 L CA 1.235 56.196 54.840 0.202 0.000 0.782 192 L CB -0.451 41.614 42.059 0.009 0.000 0.914 192 L HN 0.400 nan 8.230 nan 0.000 0.441 193 K N -0.629 119.788 120.400 0.028 0.000 2.362 193 K HA -0.152 4.168 4.320 0.000 0.000 0.200 193 K C 1.704 178.280 176.600 -0.040 0.000 1.046 193 K CA 0.930 57.196 56.287 -0.035 0.000 0.952 193 K CB -0.179 32.250 32.500 -0.118 0.000 0.753 193 K HN 0.490 nan 8.250 nan 0.000 0.466 194 H N -0.871 118.286 119.070 0.145 0.000 2.491 194 H HA -0.020 4.536 4.556 0.000 0.000 0.290 194 H C -0.048 175.251 175.328 -0.048 0.000 1.050 194 H CA 0.243 56.296 56.048 0.009 0.000 1.309 194 H CB 0.045 29.754 29.762 -0.087 0.000 1.392 194 H HN -0.028 nan 8.280 nan 0.000 0.554 195 F N 1.560 121.581 119.950 0.119 0.000 2.438 195 F HA 0.134 4.661 4.527 0.000 0.000 0.356 195 F C -1.229 174.599 175.800 0.047 0.000 1.099 195 F CA -2.872 55.178 58.000 0.083 0.000 1.185 195 F CB 1.097 40.131 39.000 0.056 0.000 1.115 195 F HN 0.005 nan 8.300 nan 0.000 0.526 196 P HA -0.133 nan 4.420 nan 0.000 0.223 196 P C 0.332 177.710 177.300 0.130 0.000 1.151 196 P CA 1.120 64.292 63.100 0.119 0.000 0.787 196 P CB 0.061 31.807 31.700 0.077 0.000 0.788 197 N N -0.088 118.719 118.700 0.177 0.000 2.376 197 N HA 0.026 4.766 4.740 0.000 0.000 0.249 197 N C 1.373 176.927 175.510 0.072 0.000 1.140 197 N CA -0.309 52.811 53.050 0.116 0.000 0.870 197 N CB -0.450 38.107 38.487 0.117 0.000 1.124 197 N HN 0.082 nan 8.380 nan 0.000 0.505 198 R N 1.126 121.682 120.500 0.093 0.000 2.096 198 R HA -0.147 4.193 4.340 0.000 0.000 0.240 198 R C 1.087 177.365 176.300 -0.035 0.000 1.139 198 R CA 1.530 57.636 56.100 0.010 0.000 0.952 198 R CB 0.099 30.430 30.300 0.051 0.000 0.854 198 R HN 0.130 nan 8.270 nan 0.000 0.436 199 E N 0.664 120.861 120.200 -0.006 0.000 2.110 199 E HA -0.172 4.178 4.350 0.000 0.000 0.193 199 E C 1.648 178.231 176.600 -0.028 0.000 0.988 199 E CA 1.213 57.603 56.400 -0.017 0.000 0.804 199 E CB -0.227 29.472 29.700 -0.002 0.000 0.745 199 E HN 0.499 nan 8.360 nan 0.000 0.458 200 D N 0.658 121.045 120.400 -0.021 0.000 2.144 200 D HA -0.097 4.543 4.640 0.000 0.000 0.200 200 D C 2.227 178.491 176.300 -0.059 0.000 0.978 200 D CA 0.505 54.490 54.000 -0.025 0.000 0.833 200 D CB -0.159 40.639 40.800 -0.003 0.000 0.961 200 D HN 0.181 nan 8.370 nan 0.000 0.470 201 L N 0.324 121.483 121.223 -0.105 0.000 2.056 201 L HA -0.123 4.217 4.340 0.000 0.000 0.207 201 L C 2.593 179.380 176.870 -0.139 0.000 1.078 201 L CA 0.667 55.404 54.840 -0.173 0.000 0.749 201 L CB -0.371 41.490 42.059 -0.330 0.000 0.901 201 L HN 0.028 nan 8.230 nan 0.000 0.433 202 L N -0.349 120.806 121.223 -0.114 0.000 2.046 202 L HA -0.229 4.111 4.340 0.000 0.000 0.208 202 L C 2.631 179.465 176.870 -0.061 0.000 1.077 202 L CA 1.350 56.139 54.840 -0.084 0.000 0.747 202 L CB -0.492 41.527 42.059 -0.066 0.000 0.896 202 L HN 0.330 nan 8.230 nan 0.000 0.432 203 E N 0.471 120.641 120.200 -0.049 0.000 2.077 203 E HA -0.304 4.046 4.350 0.000 0.000 0.193 203 E C 1.755 178.332 176.600 -0.038 0.000 0.989 203 E CA 1.834 58.212 56.400 -0.036 0.000 0.800 203 E CB 0.024 29.708 29.700 -0.026 0.000 0.746 203 E HN 0.501 nan 8.360 nan 0.000 0.452 204 D N -0.389 119.983 120.400 -0.046 0.000 2.117 204 D HA -0.134 4.506 4.640 0.000 0.000 0.197 204 D C 1.881 178.152 176.300 -0.049 0.000 0.987 204 D CA 1.676 55.650 54.000 -0.044 0.000 0.829 204 D CB -0.090 40.679 40.800 -0.051 0.000 0.961 204 D HN 0.267 nan 8.370 nan 0.000 0.460 205 A N 0.191 122.972 122.820 -0.064 0.000 1.898 205 A HA -0.095 4.225 4.320 0.000 0.000 0.216 205 A C 2.266 179.822 177.584 -0.046 0.000 1.181 205 A CA 1.160 53.160 52.037 -0.062 0.000 0.620 205 A CB -0.476 18.476 19.000 -0.080 0.000 0.819 205 A HN 0.177 nan 8.150 nan 0.000 0.442 206 R N -0.921 119.554 120.500 -0.043 0.000 2.115 206 R HA -0.055 4.285 4.340 0.000 0.000 0.230 206 R C 2.155 178.439 176.300 -0.027 0.000 1.111 206 R CA 1.336 57.416 56.100 -0.033 0.000 0.976 206 R CB -0.084 30.198 30.300 -0.030 0.000 0.870 206 R HN 0.510 nan 8.270 nan 0.000 0.445 207 Q N -0.648 119.136 119.800 -0.026 0.000 2.339 207 Q HA 0.093 4.433 4.340 0.000 0.000 0.205 207 Q C 0.787 176.775 176.000 -0.019 0.000 0.925 207 Q CA 0.749 56.540 55.803 -0.020 0.000 0.898 207 Q CB 0.510 29.238 28.738 -0.018 0.000 1.013 207 Q HN 0.336 nan 8.270 nan 0.000 0.504 208 N N 0.098 118.785 118.700 -0.023 0.000 2.171 208 N HA 0.050 4.790 4.740 0.000 0.000 0.212 208 N C -0.393 175.104 175.510 -0.022 0.000 1.184 208 N CA 0.151 53.189 53.050 -0.020 0.000 0.888 208 N CB 1.101 39.576 38.487 -0.020 0.000 1.038 208 N HN -0.023 nan 8.380 nan 0.000 0.517 209 T N 2.538 117.077 114.554 -0.025 0.000 2.779 209 T HA 0.147 4.497 4.350 0.000 0.000 0.296 209 T C -1.525 173.163 174.700 -0.020 0.000 0.938 209 T CA -0.897 61.188 62.100 -0.025 0.000 1.119 209 T CB 1.904 70.754 68.868 -0.029 0.000 0.891 209 T HN -0.016 nan 8.240 nan 0.000 0.526 210 P HA -0.066 nan 4.420 nan 0.000 0.218 210 P C 1.421 178.711 177.300 -0.016 0.000 1.148 210 P CA 0.557 63.648 63.100 -0.016 0.000 0.822 210 P CB 0.078 31.770 31.700 -0.014 0.000 0.784 211 A N -0.829 121.979 122.820 -0.018 0.000 2.070 211 A HA 0.159 4.479 4.320 0.000 0.000 0.220 211 A C 1.865 179.439 177.584 -0.018 0.000 1.159 211 A CA 1.555 53.580 52.037 -0.019 0.000 0.656 211 A CB -1.464 17.523 19.000 -0.021 0.000 0.800 211 A HN 0.284 nan 8.150 nan 0.000 0.453 212 G N -1.269 107.520 108.800 -0.018 0.000 2.157 212 G HA2 -0.248 3.712 3.960 0.000 0.000 0.239 212 G HA3 -0.248 3.712 3.960 0.000 0.000 0.239 212 G C 0.176 175.065 174.900 -0.018 0.000 0.982 212 G CA 0.622 45.712 45.100 -0.017 0.000 0.650 212 G HN 1.329 nan 8.290 nan 0.000 0.527 213 R N -1.642 118.846 120.500 -0.021 0.000 2.752 213 R HA 0.793 5.133 4.340 0.000 0.000 0.271 213 R C -0.138 176.146 176.300 -0.026 0.000 1.026 213 R CA -1.291 54.796 56.100 -0.022 0.000 0.901 213 R CB 0.663 30.952 30.300 -0.020 0.000 1.243 213 R HN 0.108 nan 8.270 nan 0.000 0.463 214 M N 1.372 120.954 119.600 -0.029 0.000 2.241 214 M HA 0.197 4.677 4.480 0.000 0.000 0.335 214 M C 0.013 176.295 176.300 -0.030 0.000 1.122 214 M CA -0.758 54.521 55.300 -0.034 0.000 1.164 214 M CB 1.481 34.058 32.600 -0.039 0.000 1.459 214 M HN 0.350 nan 8.290 nan 0.000 0.461 215 V N 2.441 122.335 119.914 -0.033 0.000 2.814 215 V HA -0.097 4.023 4.120 0.000 0.000 0.307 215 V C 0.292 176.372 176.094 -0.023 0.000 1.089 215 V CA 0.652 62.936 62.300 -0.027 0.000 1.212 215 V CB -0.123 31.683 31.823 -0.028 0.000 0.912 215 V HN 0.784 nan 8.190 nan 0.000 0.497 216 E N 2.560 122.750 120.200 -0.017 0.000 2.281 216 E HA 0.443 4.793 4.350 0.000 0.000 0.262 216 E C 0.834 177.430 176.600 -0.007 0.000 0.933 216 E CA -0.906 55.487 56.400 -0.012 0.000 0.809 216 E CB 2.036 31.730 29.700 -0.011 0.000 1.242 216 E HN 0.457 nan 8.360 nan 0.000 0.418 217 I N 1.231 121.799 120.570 -0.002 0.000 2.264 217 I HA -0.293 3.877 4.170 0.000 0.000 0.248 217 I C 2.471 178.589 176.117 0.002 0.000 1.111 217 I CA 1.336 62.638 61.300 0.003 0.000 1.382 217 I CB -0.177 37.826 38.000 0.006 0.000 1.060 217 I HN 0.543 nan 8.210 nan 0.000 0.418 218 K N 0.975 121.375 120.400 -0.000 0.000 2.113 218 K HA -0.248 4.072 4.320 0.000 0.000 0.208 218 K C 1.538 178.137 176.600 -0.001 0.000 1.047 218 K CA 1.987 58.274 56.287 0.000 0.000 0.928 218 K CB -0.085 32.414 32.500 -0.001 0.000 0.716 218 K HN 0.321 nan 8.250 nan 0.000 0.446 219 D N 0.363 120.760 120.400 -0.004 0.000 2.144 219 D HA -0.147 4.493 4.640 0.000 0.000 0.200 219 D C 2.012 178.312 176.300 -0.000 0.000 0.978 219 D CA 0.981 54.977 54.000 -0.006 0.000 0.833 219 D CB -0.006 40.787 40.800 -0.011 0.000 0.961 219 D HN 0.289 nan 8.370 nan 0.000 0.470 220 M N 0.563 120.164 119.600 0.001 0.000 2.117 220 M HA -0.090 4.390 4.480 0.000 0.000 0.262 220 M C 2.467 178.772 176.300 0.008 0.000 1.065 220 M CA 0.722 56.026 55.300 0.005 0.000 1.114 220 M CB -0.873 31.730 32.600 0.005 0.000 1.361 220 M HN -0.101 nan 8.290 nan 0.000 0.408 221 V N 0.660 120.577 119.914 0.006 0.000 2.427 221 V HA -0.238 3.882 4.120 0.000 0.000 0.248 221 V C 1.923 178.026 176.094 0.015 0.000 1.051 221 V CA 1.625 63.928 62.300 0.004 0.000 1.048 221 V CB -0.758 31.067 31.823 0.003 0.000 0.666 221 V HN 0.332 nan 8.190 nan 0.000 0.456 222 D N 0.030 120.440 120.400 0.017 0.000 2.123 222 D HA -0.141 4.499 4.640 0.000 0.000 0.196 222 D C 2.291 178.627 176.300 0.060 0.000 0.992 222 D CA 1.916 55.933 54.000 0.028 0.000 0.833 222 D CB -0.358 40.447 40.800 0.008 0.000 0.954 222 D HN 0.386 nan 8.370 nan 0.000 0.455 223 T N 0.469 115.057 114.554 0.056 0.000 2.777 223 T HA -0.070 4.280 4.350 0.000 0.000 0.266 223 T C 2.269 177.041 174.700 0.121 0.000 1.040 223 T CA 0.537 62.704 62.100 0.111 0.000 1.141 223 T CB -0.265 68.648 68.868 0.075 0.000 0.868 223 T HN -0.041 nan 8.240 nan 0.000 0.444 224 V N 1.679 121.622 119.914 0.047 0.000 2.287 224 V HA -0.230 3.890 4.120 0.000 0.000 0.248 224 V C 2.572 178.660 176.094 -0.010 0.000 1.053 224 V CA 2.124 64.424 62.300 -0.000 0.000 1.027 224 V CB -0.595 31.210 31.823 -0.031 0.000 0.646 224 V HN 0.586 nan 8.190 nan 0.000 0.447 225 E N -0.400 119.810 120.200 0.018 0.000 2.118 225 E HA -0.290 4.060 4.350 0.000 0.000 0.195 225 E C 2.142 178.773 176.600 0.051 0.000 0.992 225 E CA 1.843 58.252 56.400 0.015 0.000 0.804 225 E CB -0.256 29.468 29.700 0.041 0.000 0.741 225 E HN 0.645 nan 8.360 nan 0.000 0.458 226 F N 0.974 120.899 119.950 -0.041 0.000 2.113 226 F HA -0.128 4.399 4.527 0.000 0.000 0.297 226 F C 1.954 177.726 175.800 -0.047 0.000 1.103 226 F CA 1.137 59.117 58.000 -0.035 0.000 1.248 226 F CB -0.036 38.952 39.000 -0.020 0.000 0.999 226 F HN -0.016 nan 8.300 nan 0.000 0.475 227 L N 0.451 121.536 121.223 -0.231 0.000 2.275 227 L HA -0.110 4.230 4.340 0.000 0.000 0.215 227 L C 2.038 178.724 176.870 -0.307 0.000 1.119 227 L CA 0.916 55.551 54.840 -0.342 0.000 0.790 227 L CB -0.421 41.574 42.059 -0.106 0.000 0.919 227 L HN 0.312 nan 8.230 nan 0.000 0.443 228 V N -4.499 115.223 119.914 -0.319 0.000 3.596 228 V HA 0.098 4.218 4.120 0.000 0.000 0.289 228 V C 1.858 177.558 176.094 -0.657 0.000 1.336 228 V CA 0.689 62.646 62.300 -0.572 0.000 1.137 228 V CB 0.006 31.629 31.823 -0.333 0.000 0.966 228 V HN 0.391 nan 8.190 nan 0.000 0.428 229 S N 0.507 115.962 115.700 -0.409 0.000 2.558 229 S HA 0.053 4.523 4.470 0.000 0.000 0.217 229 S C 1.469 175.989 174.600 -0.133 0.000 0.975 229 S CA 0.895 58.979 58.200 -0.194 0.000 0.912 229 S CB -0.064 63.089 63.200 -0.079 0.000 0.776 229 S HN 2.084 nan 8.310 nan 0.000 0.526 230 S N -0.222 115.382 115.700 -0.159 0.000 2.319 230 S HA -0.219 4.251 4.470 0.000 0.000 0.253 230 S C 0.680 175.266 174.600 -0.022 0.000 1.235 230 S CA 1.091 59.289 58.200 -0.003 0.000 1.388 230 S CB -2.062 61.158 63.200 0.033 0.000 1.723 230 S HN 0.484 nan 8.310 nan 0.000 0.611 231 K N 1.684 122.038 120.400 -0.076 0.000 2.444 231 K HA 0.634 4.954 4.320 0.000 0.000 0.193 231 K C 1.298 177.817 176.600 -0.135 0.000 1.024 231 K CA 0.885 57.163 56.287 -0.014 0.000 1.077 231 K CB 0.204 32.796 32.500 0.153 0.000 0.833 231 K HN 0.823 nan 8.250 nan 0.000 0.517 232 A N 0.009 122.632 122.820 -0.329 0.000 2.610 232 A HA 0.176 4.496 4.320 0.000 0.000 0.291 232 A C 0.165 177.668 177.584 -0.134 0.000 1.116 232 A CA -0.305 51.497 52.037 -0.391 0.000 0.963 232 A CB 0.169 18.656 19.000 -0.854 0.000 1.220 232 A HN -0.006 nan 8.150 nan 0.000 0.530 233 D N -0.060 120.318 120.400 -0.036 0.000 2.350 233 D HA -0.044 4.596 4.640 0.000 0.000 0.216 233 D C 1.252 177.543 176.300 -0.016 0.000 0.968 233 D CA 1.033 55.036 54.000 0.006 0.000 0.894 233 D CB 0.140 40.957 40.800 0.029 0.000 0.909 233 D HN 0.321 nan 8.370 nan 0.000 0.520 234 M N 0.005 119.599 119.600 -0.010 0.000 2.405 234 M HA 0.223 4.703 4.480 0.000 0.000 0.292 234 M C -0.028 176.272 176.300 0.000 0.000 1.111 234 M CA -0.142 55.156 55.300 -0.004 0.000 0.979 234 M CB 0.561 33.165 32.600 0.007 0.000 1.426 234 M HN -0.136 nan 8.290 nan 0.000 0.509 235 I N 2.109 122.676 120.570 -0.005 0.000 2.325 235 I HA 0.206 4.376 4.170 0.000 0.000 0.291 235 I C 0.117 176.227 176.117 -0.011 0.000 1.019 235 I CA -0.043 61.260 61.300 0.005 0.000 1.302 235 I CB 0.465 38.476 38.000 0.019 0.000 1.401 235 I HN 0.044 nan 8.210 nan 0.000 0.485 236 R N 4.668 125.161 120.500 -0.012 0.000 2.533 236 R HA 0.369 4.709 4.340 0.000 0.000 0.288 236 R C 0.328 176.613 176.300 -0.025 0.000 1.039 236 R CA -0.589 55.497 56.100 -0.024 0.000 0.909 236 R CB 1.910 32.191 30.300 -0.032 0.000 1.195 236 R HN 0.900 nan 8.270 nan 0.000 0.438 237 G N 1.907 110.691 108.800 -0.025 0.000 2.153 237 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 237 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 237 G C 0.057 174.948 174.900 -0.017 0.000 0.994 237 G CA 0.176 45.258 45.100 -0.029 0.000 0.698 237 G HN 0.426 nan 8.290 nan 0.000 0.521 238 Q N 0.059 119.857 119.800 -0.004 0.000 2.222 238 Q HA 0.581 4.921 4.340 0.000 0.000 0.252 238 Q C -0.099 175.910 176.000 0.014 0.000 0.926 238 Q CA -0.020 55.788 55.803 0.008 0.000 0.899 238 Q CB 1.542 30.292 28.738 0.021 0.000 1.250 238 Q HN 0.196 nan 8.270 nan 0.000 0.441 239 T N 2.447 117.012 114.554 0.018 0.000 2.788 239 T HA 0.503 4.853 4.350 0.000 0.000 0.296 239 T C 0.398 175.114 174.700 0.028 0.000 1.009 239 T CA -0.403 61.710 62.100 0.021 0.000 0.949 239 T CB 0.245 69.126 68.868 0.021 0.000 0.946 239 T HN 0.313 nan 8.240 nan 0.000 0.453 240 I N 4.260 124.851 120.570 0.036 0.000 2.352 240 I HA 0.315 4.485 4.170 0.000 0.000 0.290 240 I C 0.213 176.346 176.117 0.027 0.000 1.036 240 I CA -0.528 60.795 61.300 0.040 0.000 1.336 240 I CB 0.802 38.842 38.000 0.067 0.000 1.407 240 I HN 0.456 nan 8.210 nan 0.000 0.497 241 I N 7.166 127.747 120.570 0.018 0.000 2.325 241 I HA 0.177 4.347 4.170 0.000 0.000 0.291 241 I C -0.308 175.810 176.117 0.002 0.000 1.019 241 I CA -0.427 60.879 61.300 0.009 0.000 1.302 241 I CB 1.217 39.220 38.000 0.006 0.000 1.401 241 I HN 0.234 nan 8.210 nan 0.000 0.485 242 V N 6.292 126.205 119.914 -0.001 0.000 2.266 242 V HA 0.229 4.349 4.120 0.000 0.000 0.271 242 V C -0.213 175.873 176.094 -0.014 0.000 1.032 242 V CA -0.288 62.007 62.300 -0.008 0.000 0.806 242 V CB 0.855 32.676 31.823 -0.003 0.000 1.052 242 V HN 0.896 nan 8.190 nan 0.000 0.449 243 D N 2.335 122.725 120.400 -0.018 0.000 2.602 243 D HA 0.164 4.804 4.640 0.000 0.000 0.265 243 D C 1.197 177.481 176.300 -0.026 0.000 1.454 243 D CA 0.375 54.360 54.000 -0.025 0.000 0.795 243 D CB 0.400 41.184 40.800 -0.026 0.000 1.140 243 D HN 0.695 nan 8.370 nan 0.000 0.486 244 G N 0.331 109.117 108.800 -0.023 0.000 2.166 244 G HA2 -0.077 3.883 3.960 0.000 0.000 0.260 244 G HA3 -0.077 3.883 3.960 0.000 0.000 0.260 244 G C 1.276 176.163 174.900 -0.021 0.000 0.986 244 G CA 0.826 45.912 45.100 -0.023 0.000 0.683 244 G HN 1.503 nan 8.290 nan 0.000 0.527 245 G N -1.013 107.776 108.800 -0.019 0.000 2.175 245 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 245 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 245 G C 1.073 175.963 174.900 -0.016 0.000 0.982 245 G CA 1.342 46.432 45.100 -0.016 0.000 0.641 245 G HN 1.403 nan 8.290 nan 0.000 0.527 246 R N 2.133 122.621 120.500 -0.021 0.000 2.091 246 R HA -0.057 4.283 4.340 0.000 0.000 0.238 246 R C 2.825 179.115 176.300 -0.017 0.000 1.136 246 R CA 2.858 58.944 56.100 -0.023 0.000 0.959 246 R CB -0.731 29.549 30.300 -0.033 0.000 0.856 246 R HN 0.840 nan 8.270 nan 0.000 0.437 247 S N -0.287 115.404 115.700 -0.015 0.000 2.507 247 S HA -0.036 4.434 4.470 0.000 0.000 0.235 247 S C 1.914 176.513 174.600 -0.002 0.000 0.988 247 S CA 0.815 59.010 58.200 -0.008 0.000 0.944 247 S CB -0.399 62.797 63.200 -0.006 0.000 0.762 247 S HN 0.373 nan 8.310 nan 0.000 0.526 248 L N 0.495 121.715 121.223 -0.004 0.000 2.141 248 L HA 0.148 4.489 4.340 0.000 0.000 0.209 248 L C 1.133 178.003 176.870 0.000 0.000 1.094 248 L CA 0.524 55.363 54.840 -0.001 0.000 0.763 248 L CB -0.610 41.447 42.059 -0.004 0.000 0.908 248 L HN 0.302 nan 8.230 nan 0.000 0.437 249 L N -1.010 120.212 121.223 -0.002 0.000 2.464 249 L HA 0.068 4.408 4.340 0.000 0.000 0.264 249 L C 1.140 178.012 176.870 0.004 0.000 1.199 249 L CA -0.350 54.489 54.840 -0.001 0.000 0.818 249 L CB 0.921 42.978 42.059 -0.004 0.000 1.102 249 L HN -0.161 nan 8.230 nan 0.000 0.473 250 V N 0.845 120.761 119.914 0.004 0.000 2.695 250 V HA 0.039 4.159 4.120 0.000 0.000 0.230 250 V C 0.768 176.866 176.094 0.006 0.000 1.110 250 V CA 0.096 62.401 62.300 0.007 0.000 1.159 250 V CB -0.081 31.746 31.823 0.007 0.000 0.875 250 V HN 0.401 nan 8.190 nan 0.000 0.502 251 L N 0.000 121.225 121.223 0.004 0.000 2.949 251 L HA 0.000 4.340 4.340 0.000 0.000 0.249 251 L CA 0.000 54.842 54.840 0.003 0.000 0.813 251 L CB 0.000 42.060 42.059 0.002 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502