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 1bd4_1_C DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGTM 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.013 176.000 0.021 0.000 1.003 21 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 21 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 22 E N 1.274 121.487 120.200 0.022 0.000 2.627 22 E HA -0.478 3.872 4.350 0.000 0.000 0.249 22 E C 1.150 177.764 176.600 0.023 0.000 1.012 22 E CA 2.633 59.046 56.400 0.023 0.000 1.272 22 E CB -0.055 29.657 29.700 0.020 0.000 1.200 22 E HN 0.731 nan 8.360 nan 0.000 0.495 23 E N -0.016 120.196 120.200 0.019 0.000 2.187 23 E HA -0.175 4.175 4.350 0.000 0.000 0.199 23 E C 2.158 178.770 176.600 0.020 0.000 1.004 23 E CA 1.433 57.844 56.400 0.018 0.000 0.813 23 E CB -0.358 29.350 29.700 0.013 0.000 0.736 23 E HN 0.345 nan 8.360 nan 0.000 0.468 24 S N 0.573 116.286 115.700 0.021 0.000 2.343 24 S HA -0.140 4.330 4.470 0.000 0.000 0.219 24 S C 2.137 176.755 174.600 0.030 0.000 1.033 24 S CA 1.320 59.533 58.200 0.022 0.000 1.014 24 S CB -0.397 62.816 63.200 0.022 0.000 0.915 24 S HN 0.288 nan 8.310 nan 0.000 0.435 25 I N 2.244 122.836 120.570 0.036 0.000 2.065 25 I HA -0.250 3.920 4.170 0.000 0.000 0.236 25 I C 2.142 178.292 176.117 0.056 0.000 1.028 25 I CA 1.299 62.629 61.300 0.049 0.000 1.299 25 I CB -1.101 36.928 38.000 0.048 0.000 1.015 25 I HN 0.243 nan 8.210 nan 0.000 0.396 26 L N 0.216 121.466 121.223 0.045 0.000 2.081 26 L HA -0.231 4.109 4.340 0.000 0.000 0.212 26 L C 2.616 179.513 176.870 0.044 0.000 1.080 26 L CA 1.848 56.715 54.840 0.045 0.000 0.754 26 L CB -1.807 40.271 42.059 0.031 0.000 0.893 26 L HN 0.400 nan 8.230 nan 0.000 0.433 27 Q N -0.050 119.770 119.800 0.033 0.000 2.050 27 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 27 Q C 2.025 178.038 176.000 0.021 0.000 0.980 27 Q CA 1.834 57.650 55.803 0.022 0.000 0.840 27 Q CB -0.424 28.323 28.738 0.015 0.000 0.898 27 Q HN 0.585 nan 8.270 nan 0.000 0.424 28 D N -0.086 120.333 120.400 0.032 0.000 2.078 28 D HA -0.148 4.492 4.640 0.000 0.000 0.193 28 D C 1.801 178.124 176.300 0.039 0.000 0.990 28 D CA 1.668 55.683 54.000 0.024 0.000 0.827 28 D CB -0.292 40.532 40.800 0.040 0.000 0.975 28 D HN 0.321 nan 8.370 nan 0.000 0.451 29 I N -0.299 120.354 120.570 0.138 0.000 2.315 29 I HA -0.132 4.038 4.170 0.000 0.000 0.248 29 I C 2.246 178.501 176.117 0.230 0.000 1.117 29 I CA 1.164 62.659 61.300 0.325 0.000 1.404 29 I CB -1.349 36.877 38.000 0.376 0.000 1.071 29 I HN 0.179 nan 8.210 nan 0.000 0.419 30 I N 1.443 122.079 120.570 0.110 0.000 2.226 30 I HA -0.275 3.895 4.170 0.000 0.000 0.245 30 I C 2.519 178.644 176.117 0.013 0.000 1.100 30 I CA 1.860 63.197 61.300 0.062 0.000 1.374 30 I CB -0.283 37.739 38.000 0.036 0.000 1.057 30 I HN 0.298 nan 8.210 nan 0.000 0.413 31 T N -0.282 114.263 114.554 -0.016 0.000 2.701 31 T HA -0.201 4.149 4.350 0.000 0.000 0.263 31 T C 2.020 176.625 174.700 -0.159 0.000 1.040 31 T CA 1.260 63.319 62.100 -0.068 0.000 1.147 31 T CB -0.228 68.604 68.868 -0.060 0.000 0.865 31 T HN 0.187 nan 8.240 nan 0.000 0.426 32 R N -0.180 120.161 120.500 -0.266 0.000 2.148 32 R HA 0.061 4.401 4.340 0.000 0.000 0.223 32 R C -0.401 175.400 176.300 -0.831 0.000 1.088 32 R CA 0.840 56.581 56.100 -0.598 0.000 0.985 32 R CB 0.014 29.785 30.300 -0.881 0.000 0.880 32 R HN 0.284 nan 8.270 nan 0.000 0.451 33 F N 0.575 120.450 119.950 -0.125 0.000 2.443 33 F HA 0.356 4.883 4.527 0.000 0.000 0.369 33 F C -1.633 174.004 175.800 -0.271 0.000 1.090 33 F CA -2.787 55.050 58.000 -0.271 0.000 1.129 33 F CB 1.895 40.711 39.000 -0.307 0.000 1.367 33 F HN -0.084 nan 8.300 nan 0.000 0.465 34 P HA -0.075 nan 4.420 nan 0.000 0.234 34 P C 0.540 177.797 177.300 -0.072 0.000 1.167 34 P CA 1.016 64.068 63.100 -0.080 0.000 0.763 34 P CB 0.399 32.058 31.700 -0.069 0.000 0.835 35 N N -0.606 117.991 118.700 -0.171 0.000 2.236 35 N HA 0.037 4.777 4.740 0.000 0.000 0.196 35 N C 0.190 175.742 175.510 0.069 0.000 1.114 35 N CA -0.028 52.992 53.050 -0.050 0.000 0.859 35 N CB 0.356 38.826 38.487 -0.028 0.000 0.982 35 N HN 0.087 nan 8.380 nan 0.000 0.493 36 V N 0.009 119.937 119.914 0.023 0.000 2.617 36 V HA 0.540 4.660 4.120 0.000 0.000 0.298 36 V C -0.394 175.741 176.094 0.069 0.000 1.048 36 V CA -0.473 61.900 62.300 0.122 0.000 0.964 36 V CB 1.732 33.641 31.823 0.143 0.000 1.004 36 V HN -0.220 nan 8.190 nan 0.000 0.466 37 V N 7.035 126.981 119.914 0.054 0.000 2.444 37 V HA 0.455 4.575 4.120 0.000 0.000 0.294 37 V C -0.327 175.772 176.094 0.008 0.000 1.022 37 V CA -0.553 61.766 62.300 0.031 0.000 0.850 37 V CB 1.319 33.162 31.823 0.034 0.000 0.992 37 V HN 0.893 nan 8.190 nan 0.000 0.426 38 L N 5.901 127.129 121.223 0.009 0.000 2.307 38 L HA 0.596 4.936 4.340 0.000 0.000 0.282 38 L C 0.120 176.986 176.870 -0.007 0.000 1.051 38 L CA 0.119 54.957 54.840 -0.003 0.000 0.804 38 L CB 1.454 43.518 42.059 0.008 0.000 1.197 38 L HN 0.601 nan 8.230 nan 0.000 0.431 39 M N 3.319 122.909 119.600 -0.017 0.000 2.241 39 M HA 0.186 4.666 4.480 0.000 0.000 0.335 39 M C 0.253 176.548 176.300 -0.009 0.000 1.122 39 M CA -0.128 55.163 55.300 -0.016 0.000 1.164 39 M CB 0.564 33.148 32.600 -0.026 0.000 1.459 39 M HN 0.500 nan 8.290 nan 0.000 0.461 40 K N 2.078 122.473 120.400 -0.007 0.000 2.447 40 K HA -0.043 4.277 4.320 0.000 0.000 0.281 40 K C -0.491 176.107 176.600 -0.005 0.000 1.031 40 K CA 0.013 56.298 56.287 -0.003 0.000 1.019 40 K CB 0.611 33.110 32.500 -0.002 0.000 0.918 40 K HN 0.424 nan 8.250 nan 0.000 0.476 41 Q N 3.763 123.562 119.800 -0.002 0.000 2.837 41 Q HA 0.026 4.366 4.340 0.000 0.000 0.235 41 Q C -0.039 175.961 176.000 -0.001 0.000 1.348 41 Q CA 0.042 55.844 55.803 -0.002 0.000 0.990 41 Q CB 0.096 28.835 28.738 0.001 0.000 1.570 41 Q HN 0.734 nan 8.270 nan 0.000 0.575 42 T N -3.103 111.450 114.554 -0.002 0.000 2.816 42 T HA 0.481 4.831 4.350 0.000 0.000 0.282 42 T C 1.360 176.060 174.700 0.000 0.000 0.993 42 T CA -0.146 61.954 62.100 -0.000 0.000 0.994 42 T CB 1.249 70.117 68.868 -0.000 0.000 1.025 42 T HN 0.339 nan 8.240 nan 0.000 0.529 43 A N 0.111 122.933 122.820 0.002 0.000 1.930 43 A HA -0.047 4.273 4.320 0.000 0.000 0.217 43 A C 2.409 179.995 177.584 0.002 0.000 1.175 43 A CA 1.462 53.500 52.037 0.002 0.000 0.627 43 A CB -1.127 17.875 19.000 0.004 0.000 0.815 43 A HN 0.771 nan 8.150 nan 0.000 0.443 44 Q N -0.607 119.197 119.800 0.007 0.000 2.030 44 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 44 Q C 1.985 177.990 176.000 0.008 0.000 0.986 44 Q CA 1.645 57.457 55.803 0.014 0.000 0.843 44 Q CB -0.627 28.123 28.738 0.019 0.000 0.904 44 Q HN 0.543 nan 8.270 nan 0.000 0.420 45 L N 0.446 121.670 121.223 0.001 0.000 2.013 45 L HA -0.189 4.151 4.340 0.000 0.000 0.212 45 L C 2.074 178.937 176.870 -0.011 0.000 1.073 45 L CA 1.966 56.802 54.840 -0.006 0.000 0.753 45 L CB -0.772 41.282 42.059 -0.008 0.000 0.890 45 L HN 0.127 nan 8.230 nan 0.000 0.432 46 R N -0.042 120.452 120.500 -0.010 0.000 2.073 46 R HA -0.054 4.286 4.340 0.000 0.000 0.234 46 R C 2.216 178.499 176.300 -0.028 0.000 1.134 46 R CA 1.469 57.561 56.100 -0.014 0.000 0.952 46 R CB -1.163 29.131 30.300 -0.009 0.000 0.850 46 R HN 0.573 nan 8.270 nan 0.000 0.433 47 A N 0.863 123.666 122.820 -0.028 0.000 1.892 47 A HA -0.229 4.091 4.320 0.000 0.000 0.218 47 A C 2.379 179.904 177.584 -0.099 0.000 1.188 47 A CA 2.063 54.070 52.037 -0.050 0.000 0.631 47 A CB -0.508 18.477 19.000 -0.025 0.000 0.822 47 A HN 0.277 nan 8.150 nan 0.000 0.447 48 M N -1.660 117.900 119.600 -0.068 0.000 2.059 48 M HA -0.176 4.304 4.480 0.000 0.000 0.259 48 M C 2.396 178.632 176.300 -0.107 0.000 1.072 48 M CA 1.577 56.825 55.300 -0.087 0.000 1.117 48 M CB -0.423 32.183 32.600 0.011 0.000 1.320 48 M HN 0.306 nan 8.290 nan 0.000 0.408 49 M N -0.080 119.486 119.600 -0.056 0.000 2.144 49 M HA -0.180 4.300 4.480 0.000 0.000 0.260 49 M C 2.176 178.450 176.300 -0.044 0.000 1.067 49 M CA 1.914 57.193 55.300 -0.035 0.000 1.095 49 M CB -1.698 30.894 32.600 -0.013 0.000 1.365 49 M HN 0.324 nan 8.290 nan 0.000 0.406 50 T N 1.164 115.681 114.554 -0.062 0.000 2.746 50 T HA -0.081 4.269 4.350 0.000 0.000 0.267 50 T C 1.921 176.574 174.700 -0.079 0.000 1.039 50 T CA 1.184 63.249 62.100 -0.058 0.000 1.142 50 T CB -0.118 68.712 68.868 -0.063 0.000 0.866 50 T HN 0.287 nan 8.240 nan 0.000 0.444 51 I N 1.837 122.312 120.570 -0.159 0.000 2.233 51 I HA -0.033 4.137 4.170 0.000 0.000 0.243 51 I C 2.612 178.677 176.117 -0.087 0.000 1.093 51 I CA 1.192 62.377 61.300 -0.192 0.000 1.380 51 I CB -1.048 36.664 38.000 -0.480 0.000 1.067 51 I HN 0.311 nan 8.210 nan 0.000 0.413 52 I N 0.522 121.025 120.570 -0.112 0.000 2.567 52 I HA -0.235 3.935 4.170 0.000 0.000 0.257 52 I C 2.382 178.579 176.117 0.134 0.000 1.184 52 I CA 1.449 62.699 61.300 -0.084 0.000 1.451 52 I CB -0.337 37.439 38.000 -0.374 0.000 1.089 52 I HN 0.197 nan 8.210 nan 0.000 0.441 53 R N 0.786 121.336 120.500 0.085 0.000 2.210 53 R HA 0.055 4.395 4.340 0.000 0.000 0.203 53 R C 0.393 176.749 176.300 0.093 0.000 1.010 53 R CA 0.146 56.313 56.100 0.113 0.000 1.008 53 R CB -0.412 29.933 30.300 0.074 0.000 0.923 53 R HN 0.335 nan 8.270 nan 0.000 0.469 54 D N 2.574 123.013 120.400 0.066 0.000 2.412 54 D HA -0.071 4.569 4.640 0.000 0.000 0.257 54 D C 0.942 177.280 176.300 0.064 0.000 1.217 54 D CA 0.233 54.261 54.000 0.047 0.000 0.897 54 D CB 0.941 41.753 40.800 0.019 0.000 1.132 54 D HN 0.157 nan 8.370 nan 0.000 0.493 55 K N 3.216 123.641 120.400 0.041 0.000 2.442 55 K HA -0.111 4.209 4.320 0.000 0.000 0.198 55 K C 0.543 177.154 176.600 0.018 0.000 1.044 55 K CA 1.070 57.372 56.287 0.026 0.000 0.948 55 K CB 0.204 32.708 32.500 0.007 0.000 0.762 55 K HN 0.327 nan 8.250 nan 0.000 0.472 56 E N 0.884 121.098 120.200 0.023 0.000 2.472 56 E HA 0.025 4.375 4.350 0.000 0.000 0.196 56 E C -0.110 176.508 176.600 0.030 0.000 1.033 56 E CA 0.187 56.597 56.400 0.017 0.000 0.886 56 E CB 0.431 30.138 29.700 0.011 0.000 0.944 56 E HN 0.183 nan 8.360 nan 0.000 0.492 57 T N 4.802 119.388 114.554 0.054 0.000 2.867 57 T HA 0.092 4.442 4.350 0.000 0.000 0.297 57 T C -2.129 172.622 174.700 0.085 0.000 0.989 57 T CA -0.799 61.350 62.100 0.083 0.000 1.159 57 T CB 0.751 69.701 68.868 0.137 0.000 0.928 57 T HN 0.053 nan 8.240 nan 0.000 0.538 58 P HA 0.188 nan 4.420 nan 0.000 0.274 58 P C 0.709 178.054 177.300 0.075 0.000 1.237 58 P CA -0.641 62.489 63.100 0.050 0.000 0.793 58 P CB 0.955 32.678 31.700 0.038 0.000 0.977 59 K N 1.829 122.242 120.400 0.022 0.000 2.059 59 K HA -0.236 4.084 4.320 0.000 0.000 0.212 59 K C 1.496 178.125 176.600 0.048 0.000 1.050 59 K CA 1.711 58.001 56.287 0.005 0.000 0.927 59 K CB -0.636 31.826 32.500 -0.063 0.000 0.714 59 K HN 0.422 nan 8.250 nan 0.000 0.447 60 E N 1.297 121.517 120.200 0.034 0.000 2.118 60 E HA -0.253 4.097 4.350 0.000 0.000 0.195 60 E C 1.907 178.565 176.600 0.096 0.000 0.992 60 E CA 1.565 57.984 56.400 0.032 0.000 0.804 60 E CB -0.250 29.454 29.700 0.007 0.000 0.741 60 E HN 0.432 nan 8.360 nan 0.000 0.458 61 E N 0.631 120.917 120.200 0.143 0.000 2.028 61 E HA -0.100 4.250 4.350 0.000 0.000 0.191 61 E C 1.776 178.592 176.600 0.361 0.000 0.988 61 E CA 0.760 57.316 56.400 0.259 0.000 0.799 61 E CB -0.589 29.251 29.700 0.233 0.000 0.755 61 E HN 0.295 nan 8.360 nan 0.000 0.447 62 F N 0.565 120.592 119.950 0.129 0.000 2.091 62 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 62 F C 2.201 178.032 175.800 0.052 0.000 1.103 62 F CA 1.887 59.935 58.000 0.081 0.000 1.228 62 F CB -0.551 38.429 39.000 -0.034 0.000 0.984 62 F HN 0.060 nan 8.300 nan 0.000 0.477 63 V N -0.534 119.506 119.914 0.210 0.000 2.548 63 V HA -0.175 3.945 4.120 0.000 0.000 0.249 63 V C 2.198 178.304 176.094 0.020 0.000 1.055 63 V CA 1.754 64.051 62.300 -0.004 0.000 1.065 63 V CB -1.263 30.363 31.823 -0.328 0.000 0.681 63 V HN 0.415 nan 8.190 nan 0.000 0.462 64 F N 1.076 120.975 119.950 -0.085 0.000 2.075 64 F HA -0.091 4.436 4.527 0.000 0.000 0.297 64 F C 2.139 177.792 175.800 -0.245 0.000 1.113 64 F CA 2.092 59.977 58.000 -0.192 0.000 1.218 64 F CB -0.606 38.203 39.000 -0.318 0.000 0.984 64 F HN 0.242 nan 8.300 nan 0.000 0.472 65 Y N 0.410 120.632 120.300 -0.130 0.000 2.242 65 Y HA -0.082 4.468 4.550 0.000 0.000 0.291 65 Y C 2.655 178.394 175.900 -0.269 0.000 1.137 65 Y CA 1.305 59.258 58.100 -0.245 0.000 1.181 65 Y CB -1.340 37.066 38.460 -0.090 0.000 0.989 65 Y HN 0.182 nan 8.280 nan 0.000 0.527 66 A N 0.189 122.932 122.820 -0.127 0.000 1.883 66 A HA -0.218 4.102 4.320 0.000 0.000 0.217 66 A C 1.932 179.512 177.584 -0.006 0.000 1.186 66 A CA 2.138 54.132 52.037 -0.071 0.000 0.624 66 A CB -0.830 18.162 19.000 -0.014 0.000 0.822 66 A HN 0.349 nan 8.150 nan 0.000 0.444 67 D N -0.906 119.482 120.400 -0.020 0.000 2.123 67 D HA -0.141 4.499 4.640 0.000 0.000 0.196 67 D C 2.125 178.334 176.300 -0.152 0.000 0.992 67 D CA 1.135 55.106 54.000 -0.047 0.000 0.833 67 D CB -0.306 40.455 40.800 -0.065 0.000 0.954 67 D HN 0.428 nan 8.370 nan 0.000 0.455 68 R N 0.043 120.367 120.500 -0.293 0.000 2.070 68 R HA -0.068 4.272 4.340 0.000 0.000 0.233 68 R C 2.484 178.699 176.300 -0.142 0.000 1.137 68 R CA 0.679 56.609 56.100 -0.283 0.000 0.945 68 R CB -0.549 29.487 30.300 -0.441 0.000 0.845 68 R HN 0.190 nan 8.270 nan 0.000 0.430 69 L N 0.858 122.020 121.223 -0.101 0.000 2.012 69 L HA -0.209 4.131 4.340 0.000 0.000 0.210 69 L C 2.214 179.047 176.870 -0.061 0.000 1.073 69 L CA 1.513 56.317 54.840 -0.059 0.000 0.748 69 L CB -0.215 41.821 42.059 -0.038 0.000 0.891 69 L HN 0.248 nan 8.230 nan 0.000 0.431 70 I N -0.476 120.059 120.570 -0.057 0.000 2.208 70 I HA -0.348 3.822 4.170 0.000 0.000 0.245 70 I C 2.708 178.790 176.117 -0.059 0.000 1.097 70 I CA 1.440 62.707 61.300 -0.056 0.000 1.363 70 I CB -0.306 37.670 38.000 -0.040 0.000 1.051 70 I HN 0.307 nan 8.210 nan 0.000 0.413 71 R N 0.970 121.431 120.500 -0.065 0.000 2.081 71 R HA -0.180 4.160 4.340 0.000 0.000 0.235 71 R C 2.094 178.358 176.300 -0.060 0.000 1.131 71 R CA 1.606 57.669 56.100 -0.061 0.000 0.960 71 R CB -0.478 29.779 30.300 -0.071 0.000 0.856 71 R HN 0.136 nan 8.270 nan 0.000 0.436 72 L N 0.190 121.377 121.223 -0.060 0.000 2.046 72 L HA -0.109 4.231 4.340 0.000 0.000 0.208 72 L C 2.056 178.894 176.870 -0.053 0.000 1.077 72 L CA 1.385 56.193 54.840 -0.053 0.000 0.747 72 L CB -1.212 40.819 42.059 -0.046 0.000 0.896 72 L HN 0.299 nan 8.230 nan 0.000 0.432 73 L N -0.375 120.814 121.223 -0.057 0.000 1.990 73 L HA -0.243 4.097 4.340 0.000 0.000 0.213 73 L C 2.466 179.301 176.870 -0.059 0.000 1.072 73 L CA 1.813 56.616 54.840 -0.062 0.000 0.755 73 L CB -0.894 41.121 42.059 -0.074 0.000 0.889 73 L HN 0.171 nan 8.230 nan 0.000 0.432 74 I N -0.505 120.030 120.570 -0.057 0.000 2.286 74 I HA -0.212 3.958 4.170 0.000 0.000 0.248 74 I C 2.446 178.526 176.117 -0.063 0.000 1.115 74 I CA 0.948 62.215 61.300 -0.053 0.000 1.392 74 I CB -1.097 36.874 38.000 -0.048 0.000 1.065 74 I HN 0.361 nan 8.210 nan 0.000 0.418 75 E N 0.671 120.831 120.200 -0.067 0.000 2.085 75 E HA -0.269 4.081 4.350 0.000 0.000 0.194 75 E C 2.004 178.558 176.600 -0.076 0.000 0.994 75 E CA 1.233 57.584 56.400 -0.080 0.000 0.801 75 E CB -0.085 29.571 29.700 -0.073 0.000 0.743 75 E HN 0.492 nan 8.360 nan 0.000 0.453 76 E N 0.947 121.113 120.200 -0.056 0.000 2.038 76 E HA -0.168 4.183 4.350 0.000 0.000 0.195 76 E C 1.971 178.552 176.600 -0.031 0.000 1.000 76 E CA 1.562 57.938 56.400 -0.040 0.000 0.803 76 E CB -0.253 29.426 29.700 -0.036 0.000 0.750 76 E HN 0.209 nan 8.360 nan 0.000 0.448 77 A N 0.547 123.347 122.820 -0.033 0.000 1.940 77 A HA -0.173 4.147 4.320 0.000 0.000 0.219 77 A C 2.260 179.835 177.584 -0.014 0.000 1.176 77 A CA 1.454 53.483 52.037 -0.014 0.000 0.631 77 A CB -0.827 18.163 19.000 -0.018 0.000 0.814 77 A HN 0.370 nan 8.150 nan 0.000 0.446 78 L N -0.793 120.395 121.223 -0.059 0.000 2.261 78 L HA -0.206 4.134 4.340 0.000 0.000 0.216 78 L C 1.984 178.785 176.870 -0.116 0.000 1.114 78 L CA 1.355 56.126 54.840 -0.114 0.000 0.777 78 L CB -0.598 41.347 42.059 -0.190 0.000 0.910 78 L HN 0.480 nan 8.230 nan 0.000 0.440 79 N N -0.604 118.068 118.700 -0.045 0.000 2.459 79 N HA -0.125 4.615 4.740 0.000 0.000 0.181 79 N C 1.411 177.012 175.510 0.153 0.000 1.046 79 N CA 0.279 53.364 53.050 0.059 0.000 0.904 79 N CB 0.209 38.724 38.487 0.046 0.000 0.964 79 N HN 0.172 nan 8.380 nan 0.000 0.444 80 E N 0.155 120.412 120.200 0.094 0.000 2.516 80 E HA -0.003 4.347 4.350 0.000 0.000 0.199 80 E C -0.030 176.594 176.600 0.041 0.000 1.069 80 E CA 0.353 56.818 56.400 0.108 0.000 0.876 80 E CB -0.035 29.740 29.700 0.126 0.000 0.843 80 E HN 0.417 nan 8.360 nan 0.000 0.530 81 L N 1.738 122.962 121.223 0.000 0.000 2.399 81 L HA 0.297 4.637 4.340 0.000 0.000 0.265 81 L C -1.998 174.716 176.870 -0.260 0.000 1.089 81 L CA -2.158 52.480 54.840 -0.336 0.000 0.802 81 L CB 0.122 41.988 42.059 -0.322 0.000 1.180 81 L HN -0.189 nan 8.230 nan 0.000 0.454 82 P HA 0.153 nan 4.420 nan 0.000 0.269 82 P C -1.151 175.789 177.300 -0.600 0.000 1.209 82 P CA 0.063 62.813 63.100 -0.583 0.000 0.776 82 P CB 0.443 31.740 31.700 -0.672 0.000 0.876 83 F N -1.328 118.367 119.950 -0.425 0.000 2.643 83 F HA 0.702 5.229 4.527 0.000 0.000 0.314 83 F C -0.801 175.005 175.800 0.011 0.000 1.096 83 F CA -1.670 56.044 58.000 -0.476 0.000 0.953 83 F CB 0.960 39.068 39.000 -1.487 0.000 1.345 83 F HN 0.078 nan 8.300 nan 0.000 0.468 84 Q N 1.859 121.843 119.800 0.307 0.000 2.222 84 Q HA 0.395 4.735 4.340 0.000 0.000 0.252 84 Q C -0.814 175.289 176.000 0.172 0.000 0.926 84 Q CA -0.707 55.161 55.803 0.109 0.000 0.899 84 Q CB 1.322 30.076 28.738 0.026 0.000 1.250 84 Q HN 0.501 nan 8.270 nan 0.000 0.441 85 K N 2.349 122.798 120.400 0.083 0.000 2.218 85 K HA 0.340 4.660 4.320 0.000 0.000 0.276 85 K C -1.125 175.516 176.600 0.068 0.000 1.022 85 K CA -0.013 56.331 56.287 0.095 0.000 0.946 85 K CB 0.661 33.190 32.500 0.048 0.000 1.000 85 K HN 0.566 nan 8.250 nan 0.000 0.468 86 K N 2.968 123.420 120.400 0.087 0.000 2.581 86 K HA 0.120 4.440 4.320 0.000 0.000 0.249 86 K C -1.332 175.326 176.600 0.097 0.000 0.966 86 K CA -0.366 55.971 56.287 0.083 0.000 0.811 86 K CB 1.234 33.787 32.500 0.089 0.000 1.223 86 K HN 0.741 nan 8.250 nan 0.000 0.438 87 E N 4.046 124.297 120.200 0.085 0.000 2.175 87 E HA 0.368 4.718 4.350 0.000 0.000 0.278 87 E C -0.823 175.787 176.600 0.017 0.000 0.969 87 E CA -0.738 55.684 56.400 0.036 0.000 0.796 87 E CB 1.286 31.032 29.700 0.077 0.000 1.104 87 E HN 0.359 nan 8.360 nan 0.000 0.395 88 V N 1.029 120.957 119.914 0.023 0.000 2.960 88 V HA 0.614 4.734 4.120 0.000 0.000 0.315 88 V C -0.100 176.003 176.094 0.016 0.000 1.087 88 V CA -0.899 61.429 62.300 0.046 0.000 0.982 88 V CB 1.559 33.439 31.823 0.094 0.000 1.039 88 V HN 0.717 nan 8.190 nan 0.000 0.437 89 T N 0.853 115.412 114.554 0.008 0.000 2.791 89 T HA 0.459 4.809 4.350 0.000 0.000 0.288 89 T C 0.007 174.705 174.700 -0.004 0.000 0.999 89 T CA -0.031 62.068 62.100 -0.001 0.000 0.952 89 T CB 0.894 69.758 68.868 -0.006 0.000 0.938 89 T HN 0.997 nan 8.240 nan 0.000 0.444 90 T N 5.707 120.258 114.554 -0.006 0.000 2.726 90 T HA 0.290 4.640 4.350 0.000 0.000 0.294 90 T C -1.340 173.348 174.700 -0.020 0.000 1.013 90 T CA -1.244 60.841 62.100 -0.025 0.000 0.996 90 T CB 0.685 69.540 68.868 -0.023 0.000 1.016 90 T HN 0.455 nan 8.240 nan 0.000 0.529 91 P HA 0.084 nan 4.420 nan 0.000 0.222 91 P C 0.919 178.211 177.300 -0.013 0.000 1.147 91 P CA 0.725 63.814 63.100 -0.019 0.000 0.790 91 P CB 0.066 31.752 31.700 -0.023 0.000 0.780 92 L N -0.932 120.284 121.223 -0.011 0.000 2.645 92 L HA 0.049 4.389 4.340 0.000 0.000 0.235 92 L C 0.210 177.079 176.870 -0.002 0.000 1.150 92 L CA 0.511 55.348 54.840 -0.005 0.000 0.911 92 L CB -0.936 41.121 42.059 -0.003 0.000 1.077 92 L HN -0.060 nan 8.230 nan 0.000 0.438 93 D N 0.102 120.500 120.400 -0.003 0.000 2.837 93 D HA -0.142 4.498 4.640 0.000 0.000 0.230 93 D C -0.168 176.133 176.300 0.002 0.000 1.152 93 D CA 1.206 55.205 54.000 -0.001 0.000 0.736 93 D CB -0.960 39.840 40.800 -0.000 0.000 1.084 93 D HN 0.248 nan 8.370 nan 0.000 0.429 94 V N -4.035 115.881 119.914 0.003 0.000 2.960 94 V HA 0.769 4.889 4.120 0.000 0.000 0.315 94 V C 0.472 176.567 176.094 0.001 0.000 1.087 94 V CA -0.810 61.495 62.300 0.007 0.000 0.982 94 V CB 2.399 34.233 31.823 0.017 0.000 1.039 94 V HN -0.009 nan 8.190 nan 0.000 0.437 95 S N 1.505 117.192 115.700 -0.020 0.000 2.565 95 S HA 0.618 5.088 4.470 0.000 0.000 0.274 95 S C -1.067 173.459 174.600 -0.123 0.000 1.309 95 S CA -0.229 57.917 58.200 -0.091 0.000 1.043 95 S CB 0.298 63.410 63.200 -0.146 0.000 0.939 95 S HN 0.936 nan 8.310 nan 0.000 0.504 96 Y N 3.157 123.267 120.300 -0.315 0.000 2.462 96 Y HA 0.486 5.036 4.550 0.000 0.000 0.346 96 Y C -1.061 174.593 175.900 -0.411 0.000 0.976 96 Y CA -0.775 57.160 58.100 -0.275 0.000 1.044 96 Y CB 1.194 39.583 38.460 -0.118 0.000 1.230 96 Y HN 0.787 nan 8.280 nan 0.000 0.455 97 H N 3.957 122.544 119.070 -0.805 0.000 2.638 97 H HA 0.568 5.124 4.556 0.000 0.000 0.303 97 H C 0.248 175.257 175.328 -0.531 0.000 1.034 97 H CA -0.191 55.580 56.048 -0.463 0.000 1.225 97 H CB 1.247 30.834 29.762 -0.291 0.000 1.394 97 H HN 0.887 nan 8.280 nan 0.000 0.477 98 G N 1.339 110.119 108.800 -0.032 0.000 2.971 98 G HA2 0.581 4.541 3.960 0.000 0.000 0.235 98 G HA3 0.581 4.541 3.960 0.000 0.000 0.235 98 G C -0.591 174.363 174.900 0.091 0.000 1.351 98 G CA -0.385 44.789 45.100 0.124 0.000 1.039 98 G HN 0.586 nan 8.290 nan 0.000 0.563 99 V N -2.808 117.162 119.914 0.094 0.000 3.001 99 V HA 0.880 5.000 4.120 0.000 0.000 0.314 99 V C -0.475 175.698 176.094 0.132 0.000 1.099 99 V CA -0.568 61.769 62.300 0.062 0.000 0.989 99 V CB 1.597 33.304 31.823 -0.193 0.000 1.040 99 V HN 1.092 nan 8.190 nan 0.000 0.434 100 S N 2.263 118.057 115.700 0.156 0.000 2.557 100 S HA 0.781 5.251 4.470 0.000 0.000 0.291 100 S C -1.354 173.414 174.600 0.280 0.000 1.116 100 S CA -0.407 57.927 58.200 0.223 0.000 0.992 100 S CB 1.039 64.336 63.200 0.162 0.000 1.028 100 S HN 0.652 nan 8.310 nan 0.000 0.484 101 F N 4.616 124.668 119.950 0.169 0.000 2.394 101 F HA 0.408 4.935 4.527 -0.000 0.000 0.340 101 F C 0.723 176.626 175.800 0.172 0.000 1.105 101 F CA -0.484 57.612 58.000 0.160 0.000 1.124 101 F CB 1.110 40.126 39.000 0.026 0.000 1.145 101 F HN 0.782 nan 8.300 nan 0.000 0.505 102 Y N -1.164 119.196 120.300 0.099 0.000 2.432 102 Y HA 0.425 4.975 4.550 0.000 0.000 0.252 102 Y C 0.674 176.593 175.900 0.031 0.000 1.097 102 Y CA -0.746 57.387 58.100 0.054 0.000 1.250 102 Y CB -0.807 37.666 38.460 0.022 0.000 1.245 102 Y HN 0.259 nan 8.280 nan 0.000 0.522 103 S N 2.673 118.149 115.700 -0.372 0.000 2.568 103 S HA 0.111 4.581 4.470 0.000 0.000 0.282 103 S C 0.033 174.624 174.600 -0.015 0.000 1.338 103 S CA -0.515 57.532 58.200 -0.254 0.000 1.045 103 S CB 0.332 63.160 63.200 -0.619 0.000 0.873 103 S HN 0.211 nan 8.310 nan 0.000 0.516 104 K N 3.235 123.700 120.400 0.108 0.000 2.297 104 K HA 0.394 4.714 4.320 0.000 0.000 0.286 104 K C 0.222 176.923 176.600 0.168 0.000 1.053 104 K CA -0.098 56.263 56.287 0.123 0.000 0.940 104 K CB 0.409 32.988 32.500 0.131 0.000 1.019 104 K HN 0.632 nan 8.250 nan 0.000 0.475 105 I N -1.141 119.500 120.570 0.118 0.000 3.457 105 I HA 0.727 4.897 4.170 0.000 0.000 0.307 105 I C -0.769 175.403 176.117 0.092 0.000 1.138 105 I CA -0.970 60.415 61.300 0.141 0.000 0.974 105 I CB 2.374 40.440 38.000 0.110 0.000 1.324 105 I HN 0.786 nan 8.210 nan 0.000 0.485 106 C N 0.235 119.586 119.300 0.086 0.000 3.275 106 C HA 0.812 5.272 4.460 0.000 0.000 0.345 106 C C -0.144 174.878 174.990 0.053 0.000 1.257 106 C CA -0.010 59.041 59.018 0.056 0.000 1.203 106 C CB 0.731 28.499 27.740 0.046 0.000 1.492 106 C HN 1.328 nan 8.230 nan 0.000 0.484 107 G N 0.562 109.385 108.800 0.039 0.000 2.400 107 G HA2 0.689 4.649 3.960 0.000 0.000 0.333 107 G HA3 0.689 4.649 3.960 0.000 0.000 0.333 107 G C -1.300 173.615 174.900 0.026 0.000 1.143 107 G CA -0.614 44.507 45.100 0.035 0.000 0.914 107 G HN 1.449 nan 8.290 nan 0.000 0.480 108 V N 1.584 121.510 119.914 0.021 0.000 2.447 108 V HA 0.351 4.471 4.120 0.000 0.000 0.292 108 V C -0.096 176.005 176.094 0.011 0.000 1.021 108 V CA -0.847 61.456 62.300 0.006 0.000 0.850 108 V CB 1.338 33.150 31.823 -0.018 0.000 1.005 108 V HN 0.803 nan 8.190 nan 0.000 0.426 109 S N 5.698 121.412 115.700 0.023 0.000 2.554 109 S HA 0.635 5.105 4.470 0.000 0.000 0.278 109 S C -0.159 174.458 174.600 0.027 0.000 1.242 109 S CA -0.518 57.702 58.200 0.034 0.000 1.051 109 S CB 1.569 64.803 63.200 0.058 0.000 0.986 109 S HN 0.545 nan 8.310 nan 0.000 0.502 110 I N 3.020 123.604 120.570 0.022 0.000 2.304 110 I HA 0.180 4.350 4.170 0.000 0.000 0.291 110 I C -0.384 175.761 176.117 0.046 0.000 1.018 110 I CA -0.651 60.656 61.300 0.013 0.000 1.260 110 I CB 0.960 38.950 38.000 -0.017 0.000 1.390 110 I HN 0.327 nan 8.210 nan 0.000 0.475 111 V N 7.629 127.575 119.914 0.054 0.000 2.614 111 V HA 0.120 4.240 4.120 0.000 0.000 0.291 111 V C 1.372 177.500 176.094 0.057 0.000 1.049 111 V CA -0.188 62.148 62.300 0.061 0.000 1.038 111 V CB 1.240 33.096 31.823 0.055 0.000 0.980 111 V HN 0.831 nan 8.190 nan 0.000 0.481 112 R N 4.033 124.580 120.500 0.079 0.000 2.175 112 R HA 0.107 4.447 4.340 0.000 0.000 0.202 112 R C 1.969 178.438 176.300 0.281 0.000 1.018 112 R CA 1.093 57.257 56.100 0.107 0.000 1.029 112 R CB -0.134 30.173 30.300 0.012 0.000 0.959 112 R HN 0.742 nan 8.270 nan 0.000 0.480 113 A N 1.232 124.223 122.820 0.285 0.000 1.908 113 A HA -0.089 4.231 4.320 0.000 0.000 0.218 113 A C 2.343 180.020 177.584 0.155 0.000 1.181 113 A CA 1.733 53.954 52.037 0.307 0.000 0.627 113 A CB -1.315 17.833 19.000 0.246 0.000 0.818 113 A HN 0.569 nan 8.150 nan 0.000 0.445 114 G N -0.760 108.094 108.800 0.091 0.000 2.498 114 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 114 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 114 G C 1.308 176.246 174.900 0.065 0.000 1.119 114 G CA 0.927 46.050 45.100 0.038 0.000 0.766 114 G HN 0.703 nan 8.290 nan 0.000 0.552 115 E N 0.846 121.137 120.200 0.151 0.000 2.106 115 E HA -0.139 4.211 4.350 0.000 0.000 0.192 115 E C 2.815 179.516 176.600 0.169 0.000 0.984 115 E CA 1.165 57.679 56.400 0.190 0.000 0.806 115 E CB -0.122 29.738 29.700 0.265 0.000 0.750 115 E HN 0.573 nan 8.360 nan 0.000 0.458 116 S N 0.372 116.122 115.700 0.084 0.000 2.462 116 S HA -0.186 4.284 4.470 0.000 0.000 0.243 116 S C 1.820 176.327 174.600 -0.155 0.000 1.003 116 S CA 1.114 59.139 58.200 -0.293 0.000 0.970 116 S CB -0.161 62.377 63.200 -1.104 0.000 0.762 116 S HN 0.196 nan 8.310 nan 0.000 0.510 117 M N 0.510 120.071 119.600 -0.064 0.000 2.465 117 M HA 0.174 4.654 4.480 0.000 0.000 0.249 117 M C 1.784 178.087 176.300 0.004 0.000 1.130 117 M CA 0.288 55.563 55.300 -0.042 0.000 1.067 117 M CB 0.132 32.701 32.600 -0.052 0.000 1.394 117 M HN 0.400 nan 8.290 nan 0.000 0.483 118 E N 0.256 120.478 120.200 0.037 0.000 2.110 118 E HA -0.172 4.178 4.350 0.000 0.000 0.193 118 E C 1.958 178.585 176.600 0.046 0.000 0.988 118 E CA 1.714 58.142 56.400 0.047 0.000 0.804 118 E CB -0.272 29.468 29.700 0.068 0.000 0.745 118 E HN 0.520 nan 8.360 nan 0.000 0.458 119 S N 1.005 116.741 115.700 0.061 0.000 2.370 119 S HA -0.155 4.315 4.470 0.000 0.000 0.226 119 S C 2.243 176.863 174.600 0.033 0.000 1.033 119 S CA 1.225 59.461 58.200 0.060 0.000 1.011 119 S CB -0.944 62.310 63.200 0.089 0.000 0.852 119 S HN 0.348 nan 8.310 nan 0.000 0.457 120 G N 1.508 110.319 108.800 0.018 0.000 2.402 120 G HA2 -0.043 3.917 3.960 0.000 0.000 0.216 120 G HA3 -0.043 3.917 3.960 0.000 0.000 0.216 120 G C 1.386 176.281 174.900 -0.008 0.000 1.162 120 G CA 0.852 45.950 45.100 -0.003 0.000 0.777 120 G HN 0.479 nan 8.290 nan 0.000 0.539 121 L N 0.512 121.734 121.223 -0.002 0.000 2.046 121 L HA 0.108 4.448 4.340 0.000 0.000 0.208 121 L C 2.654 179.524 176.870 -0.000 0.000 1.077 121 L CA 1.461 56.299 54.840 -0.004 0.000 0.747 121 L CB -0.359 41.703 42.059 0.005 0.000 0.896 121 L HN 0.006 nan 8.230 nan 0.000 0.432 122 R N -0.373 120.134 120.500 0.011 0.000 2.148 122 R HA 0.021 4.361 4.340 0.000 0.000 0.227 122 R C 2.120 178.424 176.300 0.007 0.000 1.103 122 R CA 1.093 57.201 56.100 0.014 0.000 0.983 122 R CB -0.749 29.566 30.300 0.026 0.000 0.874 122 R HN 0.536 nan 8.270 nan 0.000 0.451 123 A N 0.602 123.423 122.820 0.003 0.000 1.898 123 A HA -0.113 4.207 4.320 0.000 0.000 0.216 123 A C 2.186 179.761 177.584 -0.015 0.000 1.181 123 A CA 1.785 53.819 52.037 -0.004 0.000 0.620 123 A CB -0.339 18.657 19.000 -0.007 0.000 0.819 123 A HN 0.223 nan 8.150 nan 0.000 0.442 124 V N -5.099 114.800 119.914 -0.024 0.000 3.307 124 V HA 0.169 4.289 4.120 0.000 0.000 0.253 124 V C 0.736 176.808 176.094 -0.036 0.000 1.149 124 V CA 0.239 62.517 62.300 -0.037 0.000 1.112 124 V CB -0.738 31.052 31.823 -0.054 0.000 0.777 124 V HN 0.385 nan 8.190 nan 0.000 0.464 125 C N 4.249 123.534 119.300 -0.025 0.000 2.409 125 C HA 0.530 4.990 4.460 0.000 0.000 0.297 125 C C 0.601 175.589 174.990 -0.004 0.000 1.083 125 C CA -1.264 57.743 59.018 -0.018 0.000 1.515 125 C CB -0.603 27.126 27.740 -0.018 0.000 1.869 125 C HN 0.634 nan 8.230 nan 0.000 0.413 126 R N 1.693 122.192 120.500 -0.002 0.000 2.421 126 R HA 0.433 4.773 4.340 0.000 0.000 0.305 126 R C 0.864 177.171 176.300 0.012 0.000 1.039 126 R CA 0.755 56.858 56.100 0.006 0.000 1.003 126 R CB -0.079 30.223 30.300 0.005 0.000 0.959 126 R HN 1.018 nan 8.270 nan 0.000 0.427 127 G N 2.107 110.916 108.800 0.015 0.000 2.143 127 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 127 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 127 G C 0.229 175.142 174.900 0.021 0.000 0.991 127 G CA 0.053 45.165 45.100 0.019 0.000 0.689 127 G HN 0.660 nan 8.290 nan 0.000 0.522 128 V N -1.254 118.672 119.914 0.020 0.000 2.872 128 V HA 0.375 4.495 4.120 0.000 0.000 0.307 128 V C 1.276 177.386 176.094 0.027 0.000 1.072 128 V CA -0.425 61.889 62.300 0.023 0.000 1.148 128 V CB 0.366 32.203 31.823 0.022 0.000 0.954 128 V HN 0.471 nan 8.190 nan 0.000 0.490 129 R N 3.202 123.720 120.500 0.029 0.000 2.543 129 R HA 0.542 4.882 4.340 0.000 0.000 0.277 129 R C -0.508 175.809 176.300 0.028 0.000 1.074 129 R CA -0.209 55.907 56.100 0.027 0.000 1.076 129 R CB 0.517 30.833 30.300 0.027 0.000 0.993 129 R HN 0.638 nan 8.270 nan 0.000 0.459 130 I N 1.932 122.518 120.570 0.027 0.000 2.439 130 I HA 0.255 4.425 4.170 0.000 0.000 0.283 130 I C 0.445 176.576 176.117 0.024 0.000 1.023 130 I CA -0.479 60.838 61.300 0.029 0.000 1.100 130 I CB 1.845 39.868 38.000 0.038 0.000 1.238 130 I HN 0.721 nan 8.210 nan 0.000 0.445 131 G N 5.358 114.166 108.800 0.014 0.000 2.451 131 G HA2 0.592 4.552 3.960 0.000 0.000 0.303 131 G HA3 0.592 4.552 3.960 0.000 0.000 0.303 131 G C -0.724 174.182 174.900 0.009 0.000 1.166 131 G CA -0.416 44.683 45.100 -0.002 0.000 0.884 131 G HN 0.532 nan 8.290 nan 0.000 0.514 132 K N -0.126 120.275 120.400 0.001 0.000 2.426 132 K HA 0.613 4.933 4.320 0.000 0.000 0.251 132 K C -1.269 175.332 176.600 0.002 0.000 0.941 132 K CA -0.599 55.712 56.287 0.040 0.000 0.808 132 K CB 2.540 35.119 32.500 0.132 0.000 1.265 132 K HN 0.353 nan 8.250 nan 0.000 0.432 133 I N 3.515 124.104 120.570 0.031 0.000 2.548 133 I HA 0.201 4.371 4.170 0.000 0.000 0.287 133 I C -1.573 174.579 176.117 0.059 0.000 1.103 133 I CA -0.940 60.367 61.300 0.011 0.000 1.049 133 I CB 1.821 39.799 38.000 -0.036 0.000 1.232 133 I HN 0.314 nan 8.210 nan 0.000 0.429 134 L N 9.237 130.525 121.223 0.109 0.000 2.287 134 L HA 0.658 4.998 4.340 0.000 0.000 0.287 134 L C -0.790 176.110 176.870 0.051 0.000 1.022 134 L CA -0.456 54.441 54.840 0.095 0.000 0.814 134 L CB 1.121 43.264 42.059 0.141 0.000 1.217 134 L HN 0.388 nan 8.230 nan 0.000 0.420 135 I N 2.282 122.864 120.570 0.019 0.000 2.465 135 I HA 0.644 4.814 4.170 0.000 0.000 0.291 135 I C -0.909 175.206 176.117 -0.004 0.000 1.014 135 I CA -0.727 60.571 61.300 -0.002 0.000 1.093 135 I CB 1.328 39.311 38.000 -0.028 0.000 1.267 135 I HN 0.782 nan 8.210 nan 0.000 0.431 136 Q N 4.006 123.802 119.800 -0.006 0.000 2.372 136 Q HA 0.553 4.893 4.340 0.000 0.000 0.273 136 Q C -1.069 174.921 176.000 -0.017 0.000 1.078 136 Q CA -0.677 55.121 55.803 -0.009 0.000 0.806 136 Q CB 3.038 31.776 28.738 0.000 0.000 1.332 136 Q HN 0.624 nan 8.270 nan 0.000 0.435 137 R N 1.606 122.092 120.500 -0.022 0.000 2.308 137 R HA 0.125 4.465 4.340 0.000 0.000 0.305 137 R C -0.517 175.771 176.300 -0.020 0.000 1.053 137 R CA -0.502 55.579 56.100 -0.031 0.000 0.957 137 R CB 0.672 30.944 30.300 -0.047 0.000 1.022 137 R HN 0.648 nan 8.270 nan 0.000 0.461 138 D N 2.416 122.804 120.400 -0.020 0.000 2.525 138 D HA -0.111 4.529 4.640 0.000 0.000 0.235 138 D C 0.335 176.630 176.300 -0.008 0.000 1.137 138 D CA 0.568 54.561 54.000 -0.012 0.000 0.868 138 D CB 0.925 41.717 40.800 -0.013 0.000 1.180 138 D HN 0.487 nan 8.370 nan 0.000 0.465 139 E N 1.445 121.644 120.200 -0.002 0.000 2.265 139 E HA -0.115 4.235 4.350 0.000 0.000 0.196 139 E C 1.424 178.028 176.600 0.006 0.000 0.996 139 E CA 1.366 57.769 56.400 0.005 0.000 0.832 139 E CB 0.301 30.006 29.700 0.008 0.000 0.756 139 E HN 0.499 nan 8.360 nan 0.000 0.491 140 T N -1.747 112.808 114.554 0.002 0.000 3.053 140 T HA 0.010 4.360 4.350 0.000 0.000 0.236 140 T C 1.861 176.560 174.700 -0.001 0.000 0.996 140 T CA 0.786 62.888 62.100 0.004 0.000 1.185 140 T CB -0.264 68.606 68.868 0.003 0.000 0.892 140 T HN 0.005 nan 8.240 nan 0.000 0.432 141 T N 1.066 115.616 114.554 -0.006 0.000 2.995 141 T HA 0.287 4.637 4.350 0.000 0.000 0.269 141 T C 1.680 176.366 174.700 -0.023 0.000 1.091 141 T CA 1.045 63.138 62.100 -0.012 0.000 1.128 141 T CB -0.431 68.430 68.868 -0.013 0.000 0.891 141 T HN 0.523 nan 8.240 nan 0.000 0.492 142 A N 0.833 123.636 122.820 -0.027 0.000 3.661 142 A HA -0.236 4.084 4.320 0.000 0.000 0.269 142 A C 0.560 178.112 177.584 -0.054 0.000 1.056 142 A CA 1.564 53.572 52.037 -0.048 0.000 1.159 142 A CB -2.025 16.934 19.000 -0.068 0.000 1.105 142 A HN 0.649 nan 8.150 nan 0.000 0.907 143 E N 0.859 121.035 120.200 -0.039 0.000 2.413 143 E HA 0.377 4.727 4.350 0.000 0.000 0.263 143 E C -2.604 173.973 176.600 -0.037 0.000 1.015 143 E CA -1.206 55.171 56.400 -0.039 0.000 0.916 143 E CB 0.498 30.180 29.700 -0.029 0.000 0.947 143 E HN 0.375 nan 8.360 nan 0.000 0.440 144 P HA 0.190 nan 4.420 nan 0.000 0.293 144 P C -1.446 175.835 177.300 -0.031 0.000 1.300 144 P CA -0.438 62.639 63.100 -0.040 0.000 0.792 144 P CB 0.949 32.620 31.700 -0.050 0.000 0.925 145 K N 2.924 123.310 120.400 -0.023 0.000 2.340 145 K HA 0.457 4.777 4.320 0.000 0.000 0.244 145 K C -0.472 176.119 176.600 -0.014 0.000 0.973 145 K CA -1.044 55.232 56.287 -0.018 0.000 0.828 145 K CB 1.538 34.031 32.500 -0.011 0.000 1.226 145 K HN 0.401 nan 8.250 nan 0.000 0.437 146 L N 3.327 124.541 121.223 -0.015 0.000 2.325 146 L HA 0.048 4.388 4.340 0.000 0.000 0.284 146 L C 0.306 177.182 176.870 0.010 0.000 1.089 146 L CA -0.182 54.652 54.840 -0.011 0.000 0.836 146 L CB 0.301 42.344 42.059 -0.026 0.000 1.184 146 L HN 0.508 nan 8.230 nan 0.000 0.444 147 I N 5.955 126.545 120.570 0.034 0.000 2.385 147 I HA 0.022 4.192 4.170 0.000 0.000 0.244 147 I C 0.112 176.307 176.117 0.130 0.000 1.089 147 I CA 0.860 62.198 61.300 0.064 0.000 1.410 147 I CB -0.354 37.686 38.000 0.067 0.000 1.117 147 I HN 0.557 nan 8.210 nan 0.000 0.429 148 Y N 0.560 120.846 120.300 -0.022 0.000 2.571 148 Y HA 0.555 5.105 4.550 0.000 0.000 0.341 148 Y C -1.316 174.571 175.900 -0.023 0.000 1.076 148 Y CA -1.225 56.863 58.100 -0.020 0.000 1.029 148 Y CB 1.423 39.872 38.460 -0.018 0.000 1.308 148 Y HN 0.217 nan 8.280 nan 0.000 0.461 149 E N 3.698 123.506 120.200 -0.652 0.000 2.352 149 E HA 0.520 4.870 4.350 0.000 0.000 0.280 149 E C -2.212 173.971 176.600 -0.696 0.000 0.930 149 E CA -1.068 55.014 56.400 -0.530 0.000 0.765 149 E CB 2.188 31.743 29.700 -0.241 0.000 1.219 149 E HN 0.315 nan 8.360 nan 0.000 0.434 150 K N 3.233 123.370 120.400 -0.439 0.000 2.740 150 K HA 0.390 4.710 4.320 0.000 0.000 0.246 150 K C -1.832 174.693 176.600 -0.126 0.000 1.021 150 K CA -0.539 55.584 56.287 -0.274 0.000 1.021 150 K CB 0.903 33.278 32.500 -0.209 0.000 1.233 150 K HN 0.588 nan 8.250 nan 0.000 0.497 151 L N 2.836 123.998 121.223 -0.102 0.000 2.309 151 L HA 0.637 4.977 4.340 0.000 0.000 0.261 151 L C -2.047 174.799 176.870 -0.041 0.000 1.021 151 L CA -2.259 52.544 54.840 -0.061 0.000 0.823 151 L CB 0.878 42.896 42.059 -0.068 0.000 1.366 151 L HN 0.363 nan 8.230 nan 0.000 0.423 152 P HA 0.148 nan 4.420 nan 0.000 0.268 152 P C 0.071 177.361 177.300 -0.017 0.000 1.208 152 P CA -0.148 62.945 63.100 -0.011 0.000 0.777 152 P CB 0.527 32.227 31.700 0.000 0.000 0.875 153 A N 2.345 125.158 122.820 -0.011 0.000 2.015 153 A HA -0.143 4.177 4.320 0.000 0.000 0.219 153 A C 1.067 178.644 177.584 -0.011 0.000 1.163 153 A CA 1.675 53.704 52.037 -0.014 0.000 0.646 153 A CB -0.761 18.233 19.000 -0.009 0.000 0.806 153 A HN 0.644 nan 8.150 nan 0.000 0.448 154 D N -1.049 119.349 120.400 -0.004 0.000 2.463 154 D HA 0.106 4.746 4.640 0.000 0.000 0.224 154 D C 1.018 177.316 176.300 -0.003 0.000 1.174 154 D CA -0.410 53.589 54.000 -0.001 0.000 0.829 154 D CB -0.781 40.025 40.800 0.010 0.000 0.993 154 D HN 0.409 nan 8.370 nan 0.000 0.497 155 I N 1.454 122.017 120.570 -0.011 0.000 2.381 155 I HA -0.345 3.825 4.170 0.000 0.000 0.255 155 I C 2.291 178.390 176.117 -0.030 0.000 1.140 155 I CA 1.324 62.614 61.300 -0.016 0.000 1.404 155 I CB 0.143 38.127 38.000 -0.027 0.000 1.075 155 I HN 0.054 nan 8.210 nan 0.000 0.433 156 R N 0.449 120.929 120.500 -0.034 0.000 2.241 156 R HA -0.139 4.201 4.340 0.000 0.000 0.224 156 R C 1.161 177.434 176.300 -0.045 0.000 1.101 156 R CA 1.363 57.436 56.100 -0.046 0.000 0.995 156 R CB -0.449 29.828 30.300 -0.037 0.000 0.870 156 R HN 0.437 nan 8.270 nan 0.000 0.463 157 E N 0.877 121.065 120.200 -0.020 0.000 2.481 157 E HA 0.111 4.461 4.350 0.000 0.000 0.198 157 E C -0.053 176.561 176.600 0.025 0.000 1.027 157 E CA 0.107 56.507 56.400 -0.000 0.000 0.900 157 E CB 0.535 30.248 29.700 0.022 0.000 0.993 157 E HN 0.450 nan 8.360 nan 0.000 0.482 158 R N -0.575 119.934 120.500 0.016 0.000 2.939 158 R HA 0.444 4.784 4.340 0.000 0.000 0.254 158 R C -0.878 175.449 176.300 0.043 0.000 1.123 158 R CA -0.854 55.303 56.100 0.094 0.000 1.020 158 R CB 0.624 30.986 30.300 0.103 0.000 1.206 158 R HN -0.142 nan 8.270 nan 0.000 0.491 159 W N 1.538 122.832 121.300 -0.010 0.000 2.345 159 W HA 0.341 5.001 4.660 0.000 0.000 0.308 159 W C 0.006 176.521 176.519 -0.006 0.000 1.273 159 W CA -0.238 57.102 57.345 -0.008 0.000 1.243 159 W CB 1.232 30.687 29.460 -0.009 0.000 1.260 159 W HN 0.222 nan 8.180 nan 0.000 0.509 160 V N 5.958 125.952 119.914 0.134 0.000 2.427 160 V HA 0.517 4.637 4.120 0.000 0.000 0.286 160 V C -0.181 175.978 176.094 0.107 0.000 1.034 160 V CA -1.000 61.353 62.300 0.087 0.000 0.893 160 V CB 1.103 32.931 31.823 0.008 0.000 0.982 160 V HN 0.430 nan 8.190 nan 0.000 0.452 161 M N 7.065 126.722 119.600 0.095 0.000 2.152 161 M HA 0.354 4.834 4.480 0.000 0.000 0.354 161 M C -0.730 175.612 176.300 0.070 0.000 1.173 161 M CA -0.511 54.844 55.300 0.091 0.000 1.110 161 M CB 0.925 33.569 32.600 0.073 0.000 1.366 161 M HN 0.663 nan 8.290 nan 0.000 0.415 162 L N 5.551 126.826 121.223 0.087 0.000 2.361 162 L HA 0.320 4.660 4.340 0.000 0.000 0.278 162 L C -1.009 175.952 176.870 0.152 0.000 1.113 162 L CA 0.080 54.965 54.840 0.075 0.000 0.849 162 L CB 0.356 42.421 42.059 0.011 0.000 1.155 162 L HN 0.403 nan 8.230 nan 0.000 0.452 163 L N 5.306 126.583 121.223 0.090 0.000 2.305 163 L HA 0.567 4.907 4.340 0.000 0.000 0.284 163 L C -0.661 176.257 176.870 0.080 0.000 1.013 163 L CA -0.409 54.482 54.840 0.085 0.000 0.819 163 L CB 0.983 43.060 42.059 0.030 0.000 1.227 163 L HN 0.544 nan 8.230 nan 0.000 0.417 164 D N 4.544 125.018 120.400 0.124 0.000 2.548 164 D HA 0.302 4.942 4.640 0.000 0.000 0.214 164 D C -2.183 174.115 176.300 -0.004 0.000 1.345 164 D CA -1.029 53.013 54.000 0.071 0.000 0.945 164 D CB 2.801 43.668 40.800 0.112 0.000 1.499 164 D HN 0.077 nan 8.370 nan 0.000 0.579 165 P HA -0.031 nan 4.420 nan 0.000 0.221 165 P C 0.199 177.338 177.300 -0.269 0.000 1.145 165 P CA 1.091 63.944 63.100 -0.411 0.000 0.795 165 P CB 0.156 31.235 31.700 -1.036 0.000 0.775 166 M N -1.630 117.894 119.600 -0.126 0.000 2.457 166 M HA 0.317 4.797 4.480 0.000 0.000 0.300 166 M C -1.024 175.305 176.300 0.047 0.000 1.141 166 M CA -0.701 54.575 55.300 -0.039 0.000 0.901 166 M CB 2.324 34.913 32.600 -0.018 0.000 1.687 166 M HN -0.269 nan 8.290 nan 0.000 0.449 167 C N 2.457 121.790 119.300 0.055 0.000 2.653 167 C HA 0.756 5.216 4.460 0.000 0.000 0.291 167 C C 0.975 175.986 174.990 0.036 0.000 1.064 167 C CA -0.045 59.025 59.018 0.087 0.000 1.469 167 C CB -0.504 27.341 27.740 0.174 0.000 1.861 167 C HN 1.043 nan 8.230 nan 0.000 0.434 168 A N 3.138 125.963 122.820 0.008 0.000 1.972 168 A HA 0.129 4.449 4.320 0.000 0.000 0.219 168 A C 2.091 179.682 177.584 0.012 0.000 1.467 168 A CA 1.465 53.506 52.037 0.006 0.000 0.631 168 A CB -0.960 18.021 19.000 -0.033 0.000 1.143 168 A HN 0.961 nan 8.150 nan 0.000 0.502 169 T N -4.061 110.486 114.554 -0.012 0.000 3.100 169 T HA 0.411 4.761 4.350 0.000 0.000 0.253 169 T C 1.050 175.731 174.700 -0.032 0.000 1.118 169 T CA 1.288 63.377 62.100 -0.018 0.000 1.058 169 T CB 0.234 69.065 68.868 -0.061 0.000 0.953 169 T HN 1.987 nan 8.240 nan 0.000 0.515 170 A N -0.179 122.619 122.820 -0.036 0.000 3.396 170 A HA -0.140 4.180 4.320 0.000 0.000 0.267 170 A C 1.997 179.535 177.584 -0.077 0.000 1.139 170 A CA 1.595 53.599 52.037 -0.055 0.000 1.115 170 A CB -2.562 16.411 19.000 -0.045 0.000 1.133 170 A HN 1.049 nan 8.150 nan 0.000 0.920 171 G N -0.653 108.101 108.800 -0.076 0.000 2.491 171 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 171 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 171 G C 1.694 176.540 174.900 -0.089 0.000 1.180 171 G CA 1.957 47.007 45.100 -0.083 0.000 0.774 171 G HN 1.079 nan 8.290 nan 0.000 0.562 172 S N -0.421 115.221 115.700 -0.098 0.000 2.357 172 S HA -0.075 4.395 4.470 0.000 0.000 0.221 172 S C 2.314 176.817 174.600 -0.161 0.000 1.031 172 S CA 0.943 59.079 58.200 -0.107 0.000 0.982 172 S CB -0.380 62.769 63.200 -0.084 0.000 0.853 172 S HN 0.178 nan 8.310 nan 0.000 0.458 173 V N 1.210 120.989 119.914 -0.225 0.000 2.515 173 V HA -0.184 3.936 4.120 0.000 0.000 0.250 173 V C 2.189 178.073 176.094 -0.350 0.000 1.058 173 V CA 1.550 63.617 62.300 -0.388 0.000 1.064 173 V CB -0.719 30.672 31.823 -0.719 0.000 0.675 173 V HN 0.647 nan 8.190 nan 0.000 0.461 174 C N -0.269 118.905 119.300 -0.212 0.000 2.429 174 C HA -0.093 4.367 4.460 0.000 0.000 0.277 174 C C 2.695 177.629 174.990 -0.094 0.000 1.262 174 C CA 1.134 60.101 59.018 -0.085 0.000 1.733 174 C CB -0.971 26.812 27.740 0.072 0.000 2.010 174 C HN 0.499 nan 8.230 nan 0.000 0.483 175 K N 1.200 121.546 120.400 -0.091 0.000 2.057 175 K HA -0.075 4.245 4.320 0.000 0.000 0.207 175 K C 2.178 178.702 176.600 -0.127 0.000 1.049 175 K CA 1.784 58.024 56.287 -0.078 0.000 0.931 175 K CB -0.635 31.824 32.500 -0.067 0.000 0.714 175 K HN 0.457 nan 8.250 nan 0.000 0.440 176 A N 1.146 123.862 122.820 -0.174 0.000 1.877 176 A HA -0.156 4.164 4.320 0.000 0.000 0.216 176 A C 2.311 179.747 177.584 -0.246 0.000 1.186 176 A CA 1.565 53.487 52.037 -0.191 0.000 0.620 176 A CB -0.591 18.287 19.000 -0.202 0.000 0.822 176 A HN 0.273 nan 8.150 nan 0.000 0.443 177 I N -0.522 119.821 120.570 -0.378 0.000 2.163 177 I HA -0.291 3.879 4.170 0.000 0.000 0.243 177 I C 2.500 178.381 176.117 -0.394 0.000 1.085 177 I CA 1.856 62.844 61.300 -0.520 0.000 1.347 177 I CB -0.396 36.993 38.000 -1.018 0.000 1.044 177 I HN 0.518 nan 8.210 nan 0.000 0.408 178 E N 0.657 120.684 120.200 -0.288 0.000 2.065 178 E HA -0.299 4.052 4.350 0.000 0.000 0.201 178 E C 2.343 178.895 176.600 -0.079 0.000 1.016 178 E CA 2.399 58.754 56.400 -0.075 0.000 0.818 178 E CB -0.088 29.618 29.700 0.010 0.000 0.749 178 E HN 0.415 nan 8.360 nan 0.000 0.453 179 V N 0.147 120.002 119.914 -0.098 0.000 2.427 179 V HA -0.201 3.919 4.120 0.000 0.000 0.248 179 V C 2.157 178.196 176.094 -0.093 0.000 1.051 179 V CA 1.525 63.775 62.300 -0.083 0.000 1.048 179 V CB -0.431 31.345 31.823 -0.079 0.000 0.666 179 V HN 0.293 nan 8.190 nan 0.000 0.456 180 L N -0.423 120.726 121.223 -0.123 0.000 2.046 180 L HA -0.136 4.204 4.340 0.000 0.000 0.208 180 L C 2.754 179.563 176.870 -0.102 0.000 1.077 180 L CA 1.920 56.689 54.840 -0.118 0.000 0.747 180 L CB -0.627 41.343 42.059 -0.147 0.000 0.896 180 L HN 0.328 nan 8.230 nan 0.000 0.432 181 L N 0.047 121.206 121.223 -0.107 0.000 2.046 181 L HA -0.209 4.131 4.340 0.000 0.000 0.208 181 L C 2.834 179.674 176.870 -0.049 0.000 1.077 181 L CA 1.513 56.310 54.840 -0.071 0.000 0.747 181 L CB -0.532 41.503 42.059 -0.040 0.000 0.896 181 L HN 0.402 nan 8.230 nan 0.000 0.432 182 R N 0.640 121.113 120.500 -0.046 0.000 2.189 182 R HA -0.108 4.232 4.340 0.000 0.000 0.223 182 R C 1.802 178.077 176.300 -0.042 0.000 1.092 182 R CA 1.205 57.284 56.100 -0.036 0.000 0.989 182 R CB -0.506 29.774 30.300 -0.033 0.000 0.876 182 R HN 0.318 nan 8.270 nan 0.000 0.457 183 L N -0.215 120.976 121.223 -0.053 0.000 2.492 183 L HA 0.300 4.640 4.340 0.000 0.000 0.223 183 L C 1.080 177.921 176.870 -0.048 0.000 1.132 183 L CA 0.649 55.459 54.840 -0.051 0.000 0.850 183 L CB 0.037 42.061 42.059 -0.059 0.000 0.966 183 L HN 0.711 nan 8.230 nan 0.000 0.454 184 G N 0.279 109.048 108.800 -0.051 0.000 2.175 184 G HA2 -0.218 3.742 3.960 0.000 0.000 0.182 184 G HA3 -0.218 3.742 3.960 0.000 0.000 0.182 184 G C 0.270 175.130 174.900 -0.066 0.000 1.003 184 G CA -0.042 45.028 45.100 -0.050 0.000 0.666 184 G HN 0.154 nan 8.290 nan 0.000 0.506 185 V N -0.932 118.934 119.914 -0.081 0.000 2.775 185 V HA 0.675 4.795 4.120 0.000 0.000 0.299 185 V C 0.483 176.505 176.094 -0.120 0.000 1.062 185 V CA -1.076 61.159 62.300 -0.109 0.000 1.063 185 V CB 1.221 32.974 31.823 -0.117 0.000 0.994 185 V HN 0.228 nan 8.190 nan 0.000 0.483 186 K N 3.459 123.763 120.400 -0.160 0.000 2.322 186 K HA 0.172 4.492 4.320 0.000 0.000 0.283 186 K C 0.914 177.415 176.600 -0.164 0.000 1.042 186 K CA 0.004 56.197 56.287 -0.157 0.000 0.958 186 K CB 1.518 33.892 32.500 -0.209 0.000 0.984 186 K HN 0.939 nan 8.250 nan 0.000 0.473 187 E N 2.353 122.495 120.200 -0.098 0.000 2.160 187 E HA -0.243 4.107 4.350 0.000 0.000 0.195 187 E C 0.975 177.529 176.600 -0.078 0.000 0.991 187 E CA 1.725 58.086 56.400 -0.064 0.000 0.810 187 E CB 0.311 30.024 29.700 0.022 0.000 0.742 187 E HN 0.651 nan 8.360 nan 0.000 0.466 188 E N -0.427 119.708 120.200 -0.109 0.000 2.482 188 E HA -0.075 4.275 4.350 0.000 0.000 0.196 188 E C 1.543 177.961 176.600 -0.302 0.000 1.047 188 E CA 0.400 56.731 56.400 -0.115 0.000 0.869 188 E CB 0.083 29.729 29.700 -0.089 0.000 0.836 188 E HN 0.060 nan 8.360 nan 0.000 0.520 189 R N 0.503 120.718 120.500 -0.474 0.000 2.393 189 R HA 0.327 4.667 4.340 0.000 0.000 0.244 189 R C -0.085 176.015 176.300 -0.334 0.000 0.920 189 R CA -0.141 55.430 56.100 -0.882 0.000 1.076 189 R CB 0.376 30.022 30.300 -1.090 0.000 1.119 189 R HN 0.223 nan 8.270 nan 0.000 0.524 190 I N 1.694 122.178 120.570 -0.143 0.000 2.353 190 I HA 0.239 4.409 4.170 0.000 0.000 0.293 190 I C -0.040 176.128 176.117 0.086 0.000 0.992 190 I CA -0.471 60.812 61.300 -0.030 0.000 1.268 190 I CB 1.588 39.535 38.000 -0.089 0.000 1.387 190 I HN -0.098 nan 8.210 nan 0.000 0.478 191 I N 6.967 127.625 120.570 0.146 0.000 2.460 191 I HA 0.151 4.321 4.170 0.000 0.000 0.277 191 I C -0.404 175.830 176.117 0.195 0.000 1.057 191 I CA -0.552 60.858 61.300 0.184 0.000 1.179 191 I CB 0.739 38.857 38.000 0.196 0.000 1.329 191 I HN 0.398 nan 8.210 nan 0.000 0.478 192 F N 8.078 128.026 119.950 -0.004 0.000 2.487 192 F HA 0.213 4.740 4.527 -0.000 0.000 0.364 192 F C -0.080 175.705 175.800 -0.025 0.000 1.126 192 F CA -0.417 57.557 58.000 -0.043 0.000 1.135 192 F CB 0.447 39.390 39.000 -0.095 0.000 1.127 192 F HN 0.036 nan 8.300 nan 0.000 0.559 193 V N 8.069 127.997 119.914 0.024 0.000 2.334 193 V HA 0.231 4.351 4.120 0.000 0.000 0.267 193 V C 0.177 176.088 176.094 -0.305 0.000 1.040 193 V CA -0.646 61.555 62.300 -0.164 0.000 0.866 193 V CB 0.622 32.420 31.823 -0.041 0.000 1.019 193 V HN 0.790 nan 8.190 nan 0.000 0.468 194 N N 4.235 122.619 118.700 -0.525 0.000 2.328 194 N HA 0.505 5.245 4.740 0.000 0.000 0.299 194 N C 0.323 175.658 175.510 -0.292 0.000 1.179 194 N CA -0.662 52.101 53.050 -0.478 0.000 0.793 194 N CB 2.640 40.640 38.487 -0.812 0.000 1.366 194 N HN 0.409 nan 8.380 nan 0.000 0.493 195 I N 0.522 120.947 120.570 -0.241 0.000 3.039 195 I HA 0.227 4.397 4.170 0.000 0.000 0.270 195 I C 0.357 176.398 176.117 -0.126 0.000 1.150 195 I CA 0.273 61.463 61.300 -0.184 0.000 1.448 195 I CB 0.473 38.341 38.000 -0.220 0.000 1.197 195 I HN 0.321 nan 8.210 nan 0.000 0.450 196 L N 0.825 121.978 121.223 -0.116 0.000 2.422 196 L HA 0.755 5.095 4.340 0.000 0.000 0.264 196 L C -1.394 175.450 176.870 -0.044 0.000 0.984 196 L CA -0.418 54.391 54.840 -0.052 0.000 0.819 196 L CB 2.236 44.295 42.059 -0.000 0.000 1.330 196 L HN 0.002 nan 8.230 nan 0.000 0.410 197 A N 2.903 125.709 122.820 -0.022 0.000 2.566 197 A HA 0.939 5.259 4.320 0.000 0.000 0.292 197 A C -1.363 176.232 177.584 0.017 0.000 1.112 197 A CA -0.236 51.797 52.037 -0.006 0.000 0.707 197 A CB 1.905 20.888 19.000 -0.028 0.000 1.302 197 A HN 0.834 nan 8.150 nan 0.000 0.409 198 A N 0.901 123.736 122.820 0.026 0.000 2.337 198 A HA 0.810 5.130 4.320 0.000 0.000 0.331 198 A C -2.216 175.385 177.584 0.029 0.000 1.137 198 A CA -1.836 50.222 52.037 0.036 0.000 0.807 198 A CB 0.728 19.754 19.000 0.044 0.000 1.250 198 A HN 0.420 nan 8.150 nan 0.000 0.468 199 P HA -0.180 nan 4.420 nan 0.000 0.215 199 P C 1.145 178.464 177.300 0.032 0.000 1.157 199 P CA 1.439 64.567 63.100 0.047 0.000 0.868 199 P CB 0.178 31.923 31.700 0.076 0.000 0.788 200 Q N -0.525 119.301 119.800 0.043 0.000 2.029 200 Q HA -0.173 4.167 4.340 0.000 0.000 0.209 200 Q C 2.427 178.435 176.000 0.012 0.000 0.999 200 Q CA 2.427 58.255 55.803 0.041 0.000 0.857 200 Q CB -1.800 26.967 28.738 0.048 0.000 0.926 200 Q HN 0.256 nan 8.270 nan 0.000 0.415 201 G N 0.252 109.058 108.800 0.010 0.000 2.491 201 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 201 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 201 G C 1.428 176.309 174.900 -0.031 0.000 1.180 201 G CA 1.228 46.328 45.100 -0.001 0.000 0.774 201 G HN 0.335 nan 8.290 nan 0.000 0.562 202 I N 1.463 122.002 120.570 -0.052 0.000 2.208 202 I HA -0.187 3.983 4.170 0.000 0.000 0.245 202 I C 2.942 178.903 176.117 -0.260 0.000 1.097 202 I CA 1.623 62.845 61.300 -0.129 0.000 1.363 202 I CB -0.253 37.644 38.000 -0.172 0.000 1.051 202 I HN 0.398 nan 8.210 nan 0.000 0.413 203 E N 0.752 120.817 120.200 -0.224 0.000 2.051 203 E HA -0.248 4.102 4.350 0.000 0.000 0.192 203 E C 2.257 178.859 176.600 0.002 0.000 0.991 203 E CA 0.812 57.139 56.400 -0.122 0.000 0.799 203 E CB -0.530 29.245 29.700 0.125 0.000 0.748 203 E HN 0.418 nan 8.360 nan 0.000 0.449 204 R N 1.080 121.575 120.500 -0.010 0.000 2.096 204 R HA -0.145 4.195 4.340 0.000 0.000 0.240 204 R C 2.601 178.879 176.300 -0.037 0.000 1.139 204 R CA 1.537 57.630 56.100 -0.011 0.000 0.952 204 R CB -0.858 29.430 30.300 -0.019 0.000 0.854 204 R HN 0.277 nan 8.270 nan 0.000 0.436 205 V N 0.284 120.140 119.914 -0.097 0.000 2.287 205 V HA -0.246 3.874 4.120 0.000 0.000 0.248 205 V C 1.900 177.860 176.094 -0.223 0.000 1.053 205 V CA 1.931 64.119 62.300 -0.186 0.000 1.027 205 V CB -0.511 31.101 31.823 -0.350 0.000 0.646 205 V HN 0.185 nan 8.190 nan 0.000 0.447 206 F N 1.073 121.027 119.950 0.007 0.000 2.259 206 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 206 F C 2.397 178.239 175.800 0.069 0.000 1.088 206 F CA 1.831 59.870 58.000 0.066 0.000 1.358 206 F CB -0.679 38.371 39.000 0.083 0.000 1.040 206 F HN 0.249 nan 8.300 nan 0.000 0.505 207 K N 0.797 121.302 120.400 0.174 0.000 1.991 207 K HA -0.252 4.068 4.320 0.000 0.000 0.212 207 K C 1.867 178.440 176.600 -0.046 0.000 1.049 207 K CA 2.221 58.557 56.287 0.082 0.000 0.932 207 K CB -0.327 32.203 32.500 0.050 0.000 0.717 207 K HN 0.171 nan 8.250 nan 0.000 0.441 208 E N -1.034 119.060 120.200 -0.177 0.000 2.112 208 E HA -0.052 4.298 4.350 0.000 0.000 0.190 208 E C -0.273 175.859 176.600 -0.781 0.000 0.979 208 E CA 0.942 57.023 56.400 -0.531 0.000 0.814 208 E CB 0.282 29.551 29.700 -0.718 0.000 0.762 208 E HN 0.381 nan 8.360 nan 0.000 0.460 209 Y N -0.857 119.421 120.300 -0.036 0.000 2.592 209 Y HA 0.245 4.795 4.550 0.000 0.000 0.354 209 Y C -2.037 173.895 175.900 0.054 0.000 1.063 209 Y CA -2.009 56.072 58.100 -0.031 0.000 1.205 209 Y CB 1.279 39.675 38.460 -0.107 0.000 1.106 209 Y HN 0.029 nan 8.280 nan 0.000 0.649 210 P HA -0.114 nan 4.420 nan 0.000 0.226 210 P C 0.692 178.227 177.300 0.392 0.000 1.153 210 P CA 1.197 64.550 63.100 0.422 0.000 0.777 210 P CB 0.518 32.364 31.700 0.243 0.000 0.794 211 K N 0.074 120.627 120.400 0.256 0.000 2.426 211 K HA 0.086 4.406 4.320 0.000 0.000 0.193 211 K C 1.154 177.872 176.600 0.196 0.000 1.028 211 K CA 0.042 56.445 56.287 0.193 0.000 1.047 211 K CB 0.069 32.634 32.500 0.109 0.000 0.821 211 K HN 0.136 nan 8.250 nan 0.000 0.513 212 V N -0.642 119.404 119.914 0.220 0.000 3.336 212 V HA 0.288 4.408 4.120 0.000 0.000 0.304 212 V C -0.005 176.274 176.094 0.309 0.000 1.073 212 V CA -0.888 61.507 62.300 0.159 0.000 1.074 212 V CB 0.916 32.750 31.823 0.018 0.000 1.161 212 V HN 0.052 nan 8.190 nan 0.000 0.460 213 R N 1.981 122.633 120.500 0.254 0.000 2.778 213 R HA 0.731 5.071 4.340 0.000 0.000 0.277 213 R C -0.819 175.646 176.300 0.275 0.000 0.977 213 R CA -0.788 55.494 56.100 0.303 0.000 0.950 213 R CB 2.073 32.513 30.300 0.234 0.000 1.165 213 R HN 0.924 nan 8.270 nan 0.000 0.474 214 M N 1.801 121.564 119.600 0.271 0.000 2.326 214 M HA 0.364 4.844 4.480 0.000 0.000 0.292 214 M C -1.832 174.473 176.300 0.009 0.000 1.081 214 M CA -0.794 54.566 55.300 0.100 0.000 0.919 214 M CB 2.145 34.819 32.600 0.124 0.000 1.634 214 M HN 0.346 nan 8.290 nan 0.000 0.451 215 V N 2.998 122.845 119.914 -0.111 0.000 2.555 215 V HA 0.817 4.937 4.120 0.000 0.000 0.302 215 V C -0.249 175.733 176.094 -0.187 0.000 1.038 215 V CA -0.450 61.794 62.300 -0.094 0.000 0.887 215 V CB 1.752 33.542 31.823 -0.055 0.000 0.991 215 V HN 0.935 nan 8.190 nan 0.000 0.434 216 T N 2.123 116.598 114.554 -0.132 0.000 2.843 216 T HA 0.687 5.037 4.350 0.000 0.000 0.302 216 T C 0.355 175.001 174.700 -0.090 0.000 1.232 216 T CA 0.453 62.461 62.100 -0.152 0.000 1.009 216 T CB 2.079 70.858 68.868 -0.148 0.000 1.254 216 T HN 0.806 nan 8.240 nan 0.000 0.504 217 A N 1.007 123.776 122.820 -0.085 0.000 2.324 217 A HA 0.854 5.174 4.320 0.000 0.000 0.220 217 A C 0.709 178.272 177.584 -0.035 0.000 1.209 217 A CA 0.699 52.704 52.037 -0.054 0.000 0.918 217 A CB 0.035 19.003 19.000 -0.054 0.000 0.959 217 A HN 1.460 nan 8.150 nan 0.000 0.507 218 A N -0.878 121.920 122.820 -0.037 0.000 2.594 218 A HA 0.559 4.879 4.320 0.000 0.000 0.296 218 A C -1.215 176.362 177.584 -0.010 0.000 1.061 218 A CA 0.165 52.193 52.037 -0.015 0.000 0.689 218 A CB 0.812 19.810 19.000 -0.004 0.000 1.280 218 A HN 1.373 nan 8.150 nan 0.000 0.406 219 V N 0.909 120.827 119.914 0.007 0.000 2.531 219 V HA 0.746 4.866 4.120 0.000 0.000 0.301 219 V C -1.006 175.104 176.094 0.027 0.000 1.034 219 V CA -0.417 61.893 62.300 0.016 0.000 0.865 219 V CB 1.409 33.246 31.823 0.023 0.000 0.995 219 V HN 0.894 nan 8.190 nan 0.000 0.424 220 D N 3.855 124.275 120.400 0.033 0.000 2.539 220 D HA 0.498 5.138 4.640 0.000 0.000 0.276 220 D C 1.182 177.508 176.300 0.043 0.000 1.206 220 D CA -0.457 53.567 54.000 0.040 0.000 1.081 220 D CB 0.819 41.649 40.800 0.050 0.000 1.142 220 D HN 0.405 nan 8.370 nan 0.000 0.595 221 I N -0.350 120.247 120.570 0.044 0.000 2.130 221 I HA -0.019 4.151 4.170 0.000 0.000 0.232 221 I C 1.274 177.419 176.117 0.047 0.000 1.064 221 I CA 0.939 62.264 61.300 0.043 0.000 1.338 221 I CB -1.179 36.844 38.000 0.039 0.000 1.084 221 I HN 0.582 nan 8.210 nan 0.000 0.404 222 C N -1.761 117.569 119.300 0.050 0.000 3.251 222 C HA 0.653 5.114 4.460 0.000 0.000 0.376 222 C C -0.425 174.602 174.990 0.061 0.000 1.791 222 C CA -1.461 57.588 59.018 0.052 0.000 1.163 222 C CB 1.194 28.960 27.740 0.044 0.000 2.128 222 C HN 0.191 nan 8.230 nan 0.000 0.429 223 L N 1.777 123.036 121.223 0.060 0.000 2.331 223 L HA 0.470 4.810 4.340 0.000 0.000 0.275 223 L C 0.106 177.002 176.870 0.043 0.000 1.022 223 L CA -0.243 54.639 54.840 0.071 0.000 0.812 223 L CB 1.126 43.240 42.059 0.091 0.000 1.257 223 L HN 0.725 nan 8.230 nan 0.000 0.435 224 N N 0.113 118.848 118.700 0.058 0.000 2.354 224 N HA 0.047 4.787 4.740 0.000 0.000 0.246 224 N C 0.915 176.374 175.510 -0.086 0.000 1.285 224 N CA 0.074 53.140 53.050 0.027 0.000 0.925 224 N CB 1.267 39.821 38.487 0.112 0.000 1.174 224 N HN 0.547 nan 8.380 nan 0.000 0.478 225 S N 0.896 116.539 115.700 -0.095 0.000 2.420 225 S HA -0.118 4.352 4.470 0.000 0.000 0.237 225 S C 1.546 175.941 174.600 -0.341 0.000 1.023 225 S CA 1.013 59.106 58.200 -0.177 0.000 0.991 225 S CB -0.031 63.112 63.200 -0.095 0.000 0.792 225 S HN 0.513 nan 8.310 nan 0.000 0.488 226 R N -0.454 119.934 120.500 -0.187 0.000 2.317 226 R HA 0.100 4.440 4.340 0.000 0.000 0.208 226 R C -0.538 175.787 176.300 0.040 0.000 0.914 226 R CA 0.042 56.105 56.100 -0.062 0.000 1.060 226 R CB 0.067 30.481 30.300 0.190 0.000 1.015 226 R HN 0.474 nan 8.270 nan 0.000 0.498 227 Y N -3.687 116.668 120.300 0.092 0.000 4.545 227 Y HA -0.270 4.280 4.550 -0.000 0.000 0.244 227 Y C -0.933 174.912 175.900 -0.093 0.000 1.121 227 Y CA 0.018 58.116 58.100 -0.003 0.000 2.110 227 Y CB -2.802 35.629 38.460 -0.049 0.000 1.623 227 Y HN 0.055 nan 8.280 nan 0.000 0.711 228 Y N 0.533 120.893 120.300 0.100 0.000 2.331 228 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 228 Y C 0.902 176.843 175.900 0.068 0.000 0.992 228 Y CA -1.358 56.793 58.100 0.086 0.000 1.121 228 Y CB 0.746 39.246 38.460 0.067 0.000 1.184 228 Y HN 0.005 nan 8.280 nan 0.000 0.469 229 I N 4.635 125.318 120.570 0.189 0.000 2.752 229 I HA 0.118 4.288 4.170 0.000 0.000 0.287 229 I C -0.031 176.173 176.117 0.144 0.000 1.188 229 I CA 0.196 61.578 61.300 0.136 0.000 1.427 229 I CB 0.208 38.275 38.000 0.111 0.000 1.365 229 I HN 0.360 nan 8.210 nan 0.000 0.585 230 V N 6.419 126.394 119.914 0.101 0.000 2.876 230 V HA 0.493 4.613 4.120 0.000 0.000 0.312 230 V C -2.135 173.997 176.094 0.063 0.000 1.085 230 V CA -1.504 60.846 62.300 0.082 0.000 0.945 230 V CB 2.213 34.077 31.823 0.068 0.000 1.017 230 V HN 0.594 nan 8.190 nan 0.000 0.428 231 P HA 0.114 nan 4.420 nan 0.000 0.225 231 P C 0.955 178.300 177.300 0.076 0.000 1.148 231 P CA 1.791 64.925 63.100 0.056 0.000 0.779 231 P CB -0.293 31.433 31.700 0.044 0.000 0.780 232 G N 1.060 109.914 108.800 0.090 0.000 2.633 232 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 232 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 232 G C 0.298 175.280 174.900 0.136 0.000 1.310 232 G CA 0.068 45.242 45.100 0.123 0.000 0.914 232 G HN 0.386 nan 8.290 nan 0.000 0.569 233 I N 0.742 121.425 120.570 0.188 0.000 4.557 233 I HA 0.469 4.639 4.170 0.000 0.000 0.333 233 I C 1.313 177.562 176.117 0.220 0.000 1.332 233 I CA 1.916 63.352 61.300 0.227 0.000 1.240 233 I CB -0.364 37.828 38.000 0.321 0.000 1.312 233 I HN 2.448 nan 8.210 nan 0.000 0.457 234 G N 2.067 110.993 108.800 0.210 0.000 2.508 234 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 234 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 234 G C -0.592 174.494 174.900 0.310 0.000 1.287 234 G CA 0.046 45.225 45.100 0.133 0.000 0.916 234 G HN 0.318 nan 8.290 nan 0.000 0.574 235 D N 0.523 121.055 120.400 0.220 0.000 2.393 235 D HA 0.384 5.024 4.640 0.000 0.000 0.232 235 D C 1.261 177.706 176.300 0.241 0.000 1.192 235 D CA -0.272 53.918 54.000 0.316 0.000 0.882 235 D CB 0.390 41.325 40.800 0.226 0.000 1.038 235 D HN 0.291 nan 8.370 nan 0.000 0.499 236 F N 3.710 123.761 119.950 0.170 0.000 2.069 236 F HA -0.084 4.443 4.527 0.000 0.000 0.298 236 F C 2.202 178.083 175.800 0.136 0.000 1.113 236 F CA 2.175 60.274 58.000 0.166 0.000 1.214 236 F CB -0.303 38.811 39.000 0.190 0.000 0.978 236 F HN 0.461 nan 8.300 nan 0.000 0.474 237 G N -0.642 108.422 108.800 0.440 0.000 2.442 237 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 237 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 237 G C 1.349 176.418 174.900 0.281 0.000 1.141 237 G CA 1.144 46.496 45.100 0.419 0.000 0.763 237 G HN 0.339 nan 8.290 nan 0.000 0.554 238 D N 0.240 120.731 120.400 0.153 0.000 2.097 238 D HA -0.025 4.615 4.640 0.000 0.000 0.195 238 D C 2.772 179.009 176.300 -0.104 0.000 0.989 238 D CA 0.670 54.705 54.000 0.058 0.000 0.827 238 D CB -0.138 40.685 40.800 0.038 0.000 0.966 238 D HN 0.234 nan 8.370 nan 0.000 0.456 239 R N -1.039 119.269 120.500 -0.320 0.000 2.115 239 R HA -0.092 4.248 4.340 0.000 0.000 0.226 239 R C 2.133 177.954 176.300 -0.799 0.000 1.100 239 R CA 0.556 56.233 56.100 -0.706 0.000 0.980 239 R CB -0.246 29.314 30.300 -1.233 0.000 0.875 239 R HN 0.295 nan 8.270 nan 0.000 0.445 240 Y N -0.039 119.818 120.300 -0.737 0.000 2.184 240 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 240 Y C 1.451 177.100 175.900 -0.419 0.000 1.129 240 Y CA 1.479 59.256 58.100 -0.538 0.000 1.144 240 Y CB 0.017 38.096 38.460 -0.635 0.000 0.995 240 Y HN -0.135 nan 8.280 nan 0.000 0.513 241 F N -0.266 119.727 119.950 0.071 0.000 2.743 241 F HA 0.248 4.775 4.527 -0.000 0.000 0.297 241 F C 1.904 177.675 175.800 -0.049 0.000 1.131 241 F CA 0.854 58.876 58.000 0.037 0.000 1.426 241 F CB -0.202 38.868 39.000 0.117 0.000 1.116 241 F HN 0.149 nan 8.300 nan 0.000 0.583 242 G N 0.433 109.252 108.800 0.032 0.000 2.137 242 G HA2 -0.278 3.682 3.960 0.000 0.000 0.237 242 G HA3 -0.278 3.682 3.960 0.000 0.000 0.237 242 G C 0.588 175.499 174.900 0.018 0.000 1.002 242 G CA 0.478 45.568 45.100 -0.016 0.000 0.702 242 G HN 0.403 nan 8.290 nan 0.000 0.515 243 T N -1.716 112.869 114.554 0.051 0.000 3.240 243 T HA 0.636 4.986 4.350 0.000 0.000 0.248 243 T C 0.667 175.377 174.700 0.017 0.000 0.929 243 T CA 0.338 62.462 62.100 0.039 0.000 0.939 243 T CB -0.064 68.840 68.868 0.059 0.000 1.114 243 T HN 0.559 nan 8.240 nan 0.000 0.558 244 M N 0.000 119.593 119.600 -0.011 0.000 2.572 244 M HA 0.000 4.480 4.480 0.000 0.000 0.227 244 M CA 0.000 55.286 55.300 -0.022 0.000 0.988 244 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411