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 1o7t_1_I DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.003 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 2 I N -2.442 118.114 120.570 -0.023 0.000 2.828 2 I HA 0.746 4.916 4.170 -0.000 0.000 0.302 2 I C -0.610 175.476 176.117 -0.051 0.000 1.101 2 I CA -0.708 60.569 61.300 -0.039 0.000 1.031 2 I CB 2.556 40.519 38.000 -0.061 0.000 1.231 2 I HN 0.048 nan 8.210 nan 0.000 0.427 3 T N 3.495 118.031 114.554 -0.030 0.000 2.829 3 T HA 0.561 4.911 4.350 -0.000 0.000 0.282 3 T C -0.386 174.326 174.700 0.019 0.000 0.990 3 T CA -0.399 61.704 62.100 0.005 0.000 1.028 3 T CB 1.759 70.636 68.868 0.015 0.000 0.951 3 T HN 0.407 nan 8.240 nan 0.000 0.460 4 V N 4.409 124.383 119.914 0.100 0.000 2.409 4 V HA 0.281 4.400 4.120 -0.000 0.000 0.290 4 V C -1.070 175.255 176.094 0.384 0.000 1.017 4 V CA -1.006 61.408 62.300 0.190 0.000 0.841 4 V CB 0.965 32.870 31.823 0.136 0.000 1.003 4 V HN 0.745 nan 8.190 nan 0.000 0.426 5 Y N 3.884 124.313 120.300 0.215 0.000 2.539 5 Y HA 0.297 4.847 4.550 -0.000 0.000 0.352 5 Y C 0.634 176.734 175.900 0.334 0.000 1.004 5 Y CA -0.797 57.447 58.100 0.239 0.000 1.278 5 Y CB 0.423 39.020 38.460 0.228 0.000 1.136 5 Y HN 0.733 nan 8.280 nan 0.000 0.528 6 N N 1.118 120.034 118.700 0.359 0.000 2.473 6 N HA 0.447 5.187 4.740 -0.000 0.000 0.291 6 N C 0.690 176.283 175.510 0.139 0.000 1.083 6 N CA -0.013 53.197 53.050 0.267 0.000 0.951 6 N CB 1.398 40.029 38.487 0.240 0.000 1.164 6 N HN 0.666 nan 8.380 nan 0.000 0.480 7 G N 1.095 109.899 108.800 0.006 0.000 3.146 7 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.238 7 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.238 7 G C 0.160 174.969 174.900 -0.151 0.000 1.022 7 G CA -0.019 45.055 45.100 -0.043 0.000 0.880 7 G HN 0.596 nan 8.290 nan 0.000 0.533 8 Q N 0.856 120.487 119.800 -0.282 0.000 2.354 8 Q HA 0.150 4.489 4.340 -0.000 0.000 0.244 8 Q C 0.265 176.206 176.000 -0.099 0.000 0.969 8 Q CA -0.636 54.973 55.803 -0.323 0.000 0.885 8 Q CB 0.100 28.408 28.738 -0.717 0.000 1.241 8 Q HN 0.376 nan 8.270 nan 0.000 0.461 9 H N 4.467 123.441 119.070 -0.161 0.000 3.299 9 H HA -0.129 4.427 4.556 -0.000 0.000 0.225 9 H C 0.519 175.830 175.328 -0.030 0.000 0.834 9 H CA 0.924 56.914 56.048 -0.096 0.000 1.370 9 H CB 0.427 30.110 29.762 -0.132 0.000 1.526 9 H HN 0.721 nan 8.280 nan 0.000 0.504 10 K N 3.250 123.520 120.400 -0.217 0.000 2.067 10 K HA -0.374 3.946 4.320 -0.000 0.000 0.226 10 K C 1.901 178.463 176.600 -0.063 0.000 1.046 10 K CA 2.517 58.727 56.287 -0.129 0.000 0.967 10 K CB -0.181 32.220 32.500 -0.165 0.000 0.749 10 K HN 0.714 nan 8.250 nan 0.000 0.456 11 E N 0.001 120.114 120.200 -0.144 0.000 2.097 11 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 11 E C 1.920 178.600 176.600 0.134 0.000 1.000 11 E CA 1.317 57.730 56.400 0.022 0.000 0.804 11 E CB -0.096 29.638 29.700 0.057 0.000 0.740 11 E HN 0.429 nan 8.360 nan 0.000 0.454 12 A N 0.769 123.723 122.820 0.223 0.000 1.969 12 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 12 A C 2.306 180.013 177.584 0.206 0.000 1.169 12 A CA 1.502 53.659 52.037 0.201 0.000 0.635 12 A CB -0.526 18.578 19.000 0.173 0.000 0.810 12 A HN 0.410 nan 8.150 nan 0.000 0.445 13 A N -1.254 121.693 122.820 0.213 0.000 2.014 13 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 13 A C 2.023 179.745 177.584 0.230 0.000 1.163 13 A CA 1.741 53.960 52.037 0.303 0.000 0.652 13 A CB -0.274 18.905 19.000 0.300 0.000 0.808 13 A HN 0.481 nan 8.150 nan 0.000 0.449 14 Q N -0.758 119.137 119.800 0.158 0.000 2.432 14 Q HA 0.294 4.634 4.340 -0.000 0.000 0.205 14 Q C 1.714 177.793 176.000 0.133 0.000 0.945 14 Q CA 1.068 56.944 55.803 0.122 0.000 0.924 14 Q CB -0.314 28.473 28.738 0.081 0.000 1.016 14 Q HN 0.561 nan 8.270 nan 0.000 0.503 15 A N -1.098 121.816 122.820 0.158 0.000 1.887 15 A HA 0.013 4.333 4.320 -0.000 0.000 0.212 15 A C 1.918 179.627 177.584 0.208 0.000 1.198 15 A CA 1.123 53.255 52.037 0.158 0.000 0.628 15 A CB -0.310 18.779 19.000 0.148 0.000 0.847 15 A HN 0.211 nan 8.150 nan 0.000 0.449 16 V N -0.006 120.062 119.914 0.257 0.000 2.719 16 V HA -0.095 4.024 4.120 -0.000 0.000 0.252 16 V C 2.867 179.250 176.094 0.481 0.000 1.065 16 V CA 1.558 64.081 62.300 0.372 0.000 1.086 16 V CB -1.044 30.957 31.823 0.297 0.000 0.700 16 V HN 0.552 nan 8.190 nan 0.000 0.467 17 A N 0.077 123.100 122.820 0.337 0.000 1.929 17 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 17 A C 1.972 179.658 177.584 0.169 0.000 1.176 17 A CA 1.707 53.877 52.037 0.222 0.000 0.628 17 A CB -0.441 18.609 19.000 0.084 0.000 0.816 17 A HN 0.493 nan 8.150 nan 0.000 0.444 18 D N 0.225 120.711 120.400 0.143 0.000 2.123 18 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 18 D C 2.228 178.577 176.300 0.082 0.000 0.976 18 D CA 1.470 55.521 54.000 0.085 0.000 0.831 18 D CB -0.499 40.346 40.800 0.074 0.000 0.974 18 D HN 0.378 nan 8.370 nan 0.000 0.469 19 A N 0.353 123.267 122.820 0.156 0.000 1.978 19 A HA -0.187 4.132 4.320 -0.000 0.000 0.220 19 A C 2.041 179.660 177.584 0.058 0.000 1.170 19 A CA 1.016 53.156 52.037 0.171 0.000 0.636 19 A CB -0.896 18.295 19.000 0.318 0.000 0.810 19 A HN 0.272 nan 8.150 nan 0.000 0.448 20 F N 1.285 121.109 119.950 -0.210 0.000 2.163 20 F HA -0.091 4.436 4.527 -0.000 0.000 0.297 20 F C 2.389 177.980 175.800 -0.348 0.000 1.094 20 F CA 2.178 59.787 58.000 -0.651 0.000 1.290 20 F CB -0.712 37.943 39.000 -0.575 0.000 1.017 20 F HN 0.190 nan 8.300 nan 0.000 0.483 21 T N 0.819 115.199 114.554 -0.289 0.000 2.777 21 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 21 T C 1.628 176.163 174.700 -0.275 0.000 1.040 21 T CA 1.118 63.021 62.100 -0.329 0.000 1.141 21 T CB -0.387 68.406 68.868 -0.127 0.000 0.868 21 T HN 0.184 nan 8.240 nan 0.000 0.444 22 R N 1.218 121.620 120.500 -0.163 0.000 2.858 22 R HA 0.341 4.681 4.340 -0.000 0.000 0.228 22 R C 0.920 177.144 176.300 -0.126 0.000 1.471 22 R CA 0.283 56.319 56.100 -0.107 0.000 1.342 22 R CB -0.196 30.083 30.300 -0.036 0.000 1.152 22 R HN 0.370 nan 8.270 nan 0.000 0.521 23 A N -1.155 121.528 122.820 -0.229 0.000 2.631 23 A HA -0.005 4.315 4.320 -0.000 0.000 0.179 23 A C 1.159 178.572 177.584 -0.285 0.000 1.492 23 A CA 0.072 51.988 52.037 -0.201 0.000 1.077 23 A CB 0.368 19.282 19.000 -0.143 0.000 1.249 23 A HN 0.321 nan 8.150 nan 0.000 0.466 24 T N -5.979 108.314 114.554 -0.434 0.000 3.168 24 T HA 0.461 4.811 4.350 -0.000 0.000 0.261 24 T C 1.697 176.200 174.700 -0.329 0.000 0.931 24 T CA 1.478 63.311 62.100 -0.444 0.000 0.949 24 T CB 0.466 68.844 68.868 -0.818 0.000 1.229 24 T HN 1.930 nan 8.240 nan 0.000 0.504 25 G N 1.997 110.594 108.800 -0.338 0.000 2.194 25 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.236 25 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.236 25 G C 0.056 174.837 174.900 -0.198 0.000 0.987 25 G CA -0.080 44.893 45.100 -0.211 0.000 0.635 25 G HN 0.693 nan 8.290 nan 0.000 0.520 26 I N 2.448 122.843 120.570 -0.292 0.000 2.389 26 I HA 0.175 4.345 4.170 -0.000 0.000 0.295 26 I C 0.863 176.929 176.117 -0.085 0.000 1.117 26 I CA -0.115 61.097 61.300 -0.146 0.000 1.317 26 I CB 0.416 38.395 38.000 -0.036 0.000 1.431 26 I HN 0.017 nan 8.210 nan 0.000 0.521 27 K N 5.069 125.435 120.400 -0.056 0.000 2.382 27 K HA 0.350 4.670 4.320 -0.000 0.000 0.275 27 K C -0.570 176.013 176.600 -0.029 0.000 1.009 27 K CA -0.230 56.032 56.287 -0.041 0.000 0.970 27 K CB 1.247 33.726 32.500 -0.035 0.000 0.934 27 K HN 0.329 nan 8.250 nan 0.000 0.479 28 V N 3.274 123.161 119.914 -0.045 0.000 2.540 28 V HA 0.267 4.387 4.120 -0.000 0.000 0.302 28 V C -0.234 175.826 176.094 -0.056 0.000 1.035 28 V CA -0.897 61.344 62.300 -0.099 0.000 0.873 28 V CB 1.638 33.320 31.823 -0.235 0.000 0.992 28 V HN 0.675 nan 8.190 nan 0.000 0.428 29 K N 4.462 124.840 120.400 -0.036 0.000 2.123 29 K HA 0.763 5.083 4.320 -0.000 0.000 0.259 29 K C -1.551 175.072 176.600 0.038 0.000 0.960 29 K CA -0.683 55.609 56.287 0.008 0.000 0.872 29 K CB 1.491 34.007 32.500 0.025 0.000 1.079 29 K HN 0.625 nan 8.250 nan 0.000 0.440 30 L N 3.569 124.828 121.223 0.059 0.000 2.349 30 L HA 0.319 4.658 4.340 -0.000 0.000 0.278 30 L C -0.432 176.493 176.870 0.092 0.000 0.996 30 L CA -0.922 53.976 54.840 0.097 0.000 0.825 30 L CB 1.690 43.802 42.059 0.089 0.000 1.243 30 L HN 0.636 nan 8.230 nan 0.000 0.412 31 N N 2.271 121.048 118.700 0.128 0.000 2.699 31 N HA 0.222 4.961 4.740 -0.000 0.000 0.232 31 N C -1.133 174.370 175.510 -0.012 0.000 1.027 31 N CA -0.184 52.876 53.050 0.015 0.000 0.920 31 N CB 1.214 39.648 38.487 -0.089 0.000 1.148 31 N HN 0.482 nan 8.380 nan 0.000 0.509 32 S N 1.429 117.126 115.700 -0.005 0.000 2.499 32 S HA 0.865 5.335 4.470 -0.000 0.000 0.279 32 S C -0.002 174.581 174.600 -0.029 0.000 1.219 32 S CA -0.528 57.674 58.200 0.002 0.000 1.062 32 S CB 1.547 64.750 63.200 0.005 0.000 0.978 32 S HN 0.809 nan 8.310 nan 0.000 0.489 33 A N 3.014 125.828 122.820 -0.011 0.000 2.552 33 A HA 0.577 4.897 4.320 -0.000 0.000 0.308 33 A C -1.378 176.217 177.584 0.019 0.000 1.114 33 A CA -0.928 51.101 52.037 -0.014 0.000 0.610 33 A CB 0.578 19.551 19.000 -0.045 0.000 1.402 33 A HN 0.590 nan 8.150 nan 0.000 0.563 34 K N -0.303 120.111 120.400 0.024 0.000 2.168 34 K HA 0.386 4.706 4.320 -0.000 0.000 0.258 34 K C 1.411 178.070 176.600 0.098 0.000 1.010 34 K CA 0.455 56.769 56.287 0.045 0.000 0.929 34 K CB 0.761 33.284 32.500 0.037 0.000 0.998 34 K HN 0.792 nan 8.250 nan 0.000 0.479 35 G N 1.243 110.113 108.800 0.117 0.000 2.402 35 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 35 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 35 G C 0.826 175.865 174.900 0.233 0.000 1.162 35 G CA 0.613 45.860 45.100 0.245 0.000 0.777 35 G HN 0.623 nan 8.290 nan 0.000 0.539 36 D N 0.258 120.728 120.400 0.117 0.000 2.219 36 D HA -0.052 4.588 4.640 -0.000 0.000 0.205 36 D C 2.624 178.947 176.300 0.038 0.000 0.970 36 D CA 0.663 54.706 54.000 0.072 0.000 0.851 36 D CB 0.031 40.860 40.800 0.049 0.000 0.943 36 D HN 0.445 nan 8.370 nan 0.000 0.488 37 Q N 0.128 119.950 119.800 0.037 0.000 2.020 37 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 37 Q C 2.594 178.578 176.000 -0.027 0.000 0.974 37 Q CA 0.623 56.428 55.803 0.003 0.000 0.829 37 Q CB -0.044 28.694 28.738 -0.002 0.000 0.894 37 Q HN 0.269 nan 8.270 nan 0.000 0.433 38 L N 0.528 121.742 121.223 -0.015 0.000 2.042 38 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 38 L C 2.561 179.313 176.870 -0.196 0.000 1.076 38 L CA 1.034 55.828 54.840 -0.077 0.000 0.749 38 L CB -0.714 41.380 42.059 0.059 0.000 0.893 38 L HN 0.214 nan 8.230 nan 0.000 0.432 39 A N 0.461 123.136 122.820 -0.243 0.000 1.933 39 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 39 A C 2.415 179.924 177.584 -0.126 0.000 1.175 39 A CA 1.737 53.606 52.037 -0.280 0.000 0.628 39 A CB -1.168 17.755 19.000 -0.130 0.000 0.814 39 A HN 0.446 nan 8.150 nan 0.000 0.444 40 G N -1.198 107.563 108.800 -0.065 0.000 2.421 40 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 40 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 40 G C 1.601 176.483 174.900 -0.030 0.000 1.143 40 G CA 0.949 46.029 45.100 -0.035 0.000 0.784 40 G HN 0.608 nan 8.290 nan 0.000 0.541 41 Q N -0.183 119.596 119.800 -0.035 0.000 2.079 41 Q HA -0.003 4.337 4.340 -0.000 0.000 0.200 41 Q C 2.510 178.525 176.000 0.024 0.000 0.974 41 Q CA 0.839 56.636 55.803 -0.010 0.000 0.840 41 Q CB -0.161 28.558 28.738 -0.033 0.000 0.898 41 Q HN 0.554 nan 8.270 nan 0.000 0.430 42 I N 0.581 121.155 120.570 0.006 0.000 2.252 42 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 42 I C 2.270 178.373 176.117 -0.024 0.000 1.102 42 I CA 1.142 62.438 61.300 -0.007 0.000 1.385 42 I CB -0.185 37.749 38.000 -0.111 0.000 1.064 42 I HN 0.101 nan 8.210 nan 0.000 0.414 43 K N 0.354 120.733 120.400 -0.034 0.000 2.211 43 K HA -0.201 4.119 4.320 -0.000 0.000 0.203 43 K C 2.015 178.611 176.600 -0.007 0.000 1.050 43 K CA 1.042 57.317 56.287 -0.020 0.000 0.945 43 K CB -0.064 32.425 32.500 -0.018 0.000 0.732 43 K HN 0.375 nan 8.250 nan 0.000 0.451 44 E N 1.120 121.318 120.200 -0.002 0.000 2.170 44 E HA -0.136 4.213 4.350 -0.000 0.000 0.191 44 E C 1.244 177.850 176.600 0.011 0.000 0.981 44 E CA 0.734 57.137 56.400 0.004 0.000 0.830 44 E CB 0.312 30.015 29.700 0.004 0.000 0.775 44 E HN 0.307 nan 8.360 nan 0.000 0.470 45 E N -0.004 120.208 120.200 0.019 0.000 2.230 45 E HA 0.050 4.399 4.350 -0.000 0.000 0.192 45 E C 1.280 177.886 176.600 0.010 0.000 0.987 45 E CA 0.289 56.703 56.400 0.024 0.000 0.841 45 E CB 0.044 29.774 29.700 0.050 0.000 0.783 45 E HN 0.362 nan 8.360 nan 0.000 0.481 46 G N 1.424 110.225 108.800 0.002 0.000 2.634 46 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.309 46 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.309 46 G C 1.016 175.912 174.900 -0.006 0.000 1.265 46 G CA 0.514 45.612 45.100 -0.003 0.000 0.998 46 G HN 0.296 nan 8.290 nan 0.000 0.551 47 S N 0.979 116.677 115.700 -0.003 0.000 2.500 47 S HA -0.060 4.409 4.470 -0.000 0.000 0.239 47 S C 2.048 176.645 174.600 -0.004 0.000 0.989 47 S CA 1.670 59.868 58.200 -0.004 0.000 0.951 47 S CB -0.192 63.008 63.200 -0.001 0.000 0.759 47 S HN 0.582 nan 8.310 nan 0.000 0.523 48 R N 0.754 121.254 120.500 0.000 0.000 2.334 48 R HA 0.240 4.580 4.340 -0.000 0.000 0.216 48 R C 0.614 176.918 176.300 0.007 0.000 0.905 48 R CA -0.034 56.069 56.100 0.005 0.000 1.064 48 R CB 0.012 30.318 30.300 0.010 0.000 1.046 48 R HN 0.135 nan 8.270 nan 0.000 0.508 49 S N 2.814 118.512 115.700 -0.004 0.000 2.549 49 S HA 0.121 4.591 4.470 -0.000 0.000 0.283 49 S C -1.342 173.229 174.600 -0.048 0.000 1.320 49 S CA -1.234 56.959 58.200 -0.011 0.000 1.058 49 S CB 0.886 64.058 63.200 -0.046 0.000 0.882 49 S HN 0.110 nan 8.310 nan 0.000 0.498 50 P HA 0.220 nan 4.420 nan 0.000 0.255 50 P C -0.159 177.052 177.300 -0.149 0.000 1.248 50 P CA -0.047 63.026 63.100 -0.044 0.000 0.807 50 P CB -0.112 31.606 31.700 0.030 0.000 1.150 51 A N 0.804 123.400 122.820 -0.373 0.000 2.450 51 A HA 0.184 4.503 4.320 -0.000 0.000 0.255 51 A C 0.794 178.214 177.584 -0.275 0.000 1.096 51 A CA 0.018 51.686 52.037 -0.616 0.000 0.778 51 A CB 0.193 18.388 19.000 -1.341 0.000 1.031 51 A HN -0.062 nan 8.150 nan 0.000 0.494 52 D N 1.008 121.312 120.400 -0.160 0.000 2.431 52 D HA 0.159 4.798 4.640 -0.000 0.000 0.235 52 D C -0.004 176.302 176.300 0.010 0.000 0.980 52 D CA 1.063 55.031 54.000 -0.053 0.000 0.912 52 D CB 0.450 41.236 40.800 -0.022 0.000 1.056 52 D HN 0.283 nan 8.370 nan 0.000 0.494 53 V N 1.461 121.405 119.914 0.051 0.000 2.656 53 V HA 0.318 4.437 4.120 -0.000 0.000 0.307 53 V C -1.232 175.027 176.094 0.275 0.000 1.051 53 V CA -0.957 61.441 62.300 0.164 0.000 0.893 53 V CB 2.710 34.679 31.823 0.244 0.000 0.999 53 V HN -0.065 nan 8.190 nan 0.000 0.426 54 F N 5.525 125.546 119.950 0.118 0.000 2.375 54 F HA 0.550 5.077 4.527 -0.000 0.000 0.361 54 F C -1.040 174.901 175.800 0.234 0.000 1.117 54 F CA -1.508 56.593 58.000 0.169 0.000 1.037 54 F CB 0.968 40.038 39.000 0.117 0.000 1.192 54 F HN 0.528 nan 8.300 nan 0.000 0.452 55 Y N 5.517 125.741 120.300 -0.126 0.000 2.504 55 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 55 Y C -0.462 175.131 175.900 -0.510 0.000 0.974 55 Y CA -0.918 57.039 58.100 -0.237 0.000 1.232 55 Y CB 0.600 39.062 38.460 0.005 0.000 1.108 55 Y HN 0.534 nan 8.280 nan 0.000 0.509 56 S N 4.004 119.279 115.700 -0.709 0.000 2.509 56 S HA 0.268 4.738 4.470 -0.000 0.000 0.297 56 S C 0.709 175.043 174.600 -0.444 0.000 1.118 56 S CA -0.670 57.085 58.200 -0.741 0.000 1.074 56 S CB 0.715 63.350 63.200 -0.942 0.000 1.038 56 S HN 0.755 nan 8.310 nan 0.000 0.498 57 E N 3.353 123.361 120.200 -0.320 0.000 2.465 57 E HA 0.049 4.398 4.350 -0.000 0.000 0.191 57 E C -0.061 176.451 176.600 -0.146 0.000 1.053 57 E CA -0.005 56.255 56.400 -0.233 0.000 0.869 57 E CB -0.157 29.433 29.700 -0.182 0.000 0.977 57 E HN 0.765 nan 8.360 nan 0.000 0.483 58 Q N -0.499 119.209 119.800 -0.153 0.000 2.377 58 Q HA 0.339 4.679 4.340 -0.000 0.000 0.279 58 Q C 0.134 176.030 176.000 -0.172 0.000 1.049 58 Q CA -0.817 54.922 55.803 -0.107 0.000 0.825 58 Q CB 1.082 29.788 28.738 -0.054 0.000 1.401 58 Q HN -0.180 nan 8.270 nan 0.000 0.404 59 I N 0.798 121.260 120.570 -0.179 0.000 2.353 59 I HA -0.041 4.129 4.170 -0.000 0.000 0.248 59 I C -0.835 175.104 176.117 -0.295 0.000 1.119 59 I CA -0.098 60.988 61.300 -0.356 0.000 1.417 59 I CB -2.119 35.699 38.000 -0.304 0.000 1.078 59 I HN 0.589 nan 8.210 nan 0.000 0.421 60 P HA -0.150 nan 4.420 nan 0.000 0.216 60 P C 1.737 179.015 177.300 -0.036 0.000 1.150 60 P CA 2.003 65.065 63.100 -0.062 0.000 0.843 60 P CB 0.059 31.749 31.700 -0.016 0.000 0.787 61 A N -0.931 121.885 122.820 -0.007 0.000 1.902 61 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 61 A C 2.163 179.825 177.584 0.131 0.000 1.181 61 A CA 1.424 53.525 52.037 0.106 0.000 0.623 61 A CB -1.568 17.583 19.000 0.252 0.000 0.818 61 A HN 0.125 nan 8.150 nan 0.000 0.443 62 L N -0.845 120.374 121.223 -0.007 0.000 2.056 62 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 62 L C 3.022 179.828 176.870 -0.106 0.000 1.078 62 L CA 0.965 55.747 54.840 -0.097 0.000 0.749 62 L CB -0.517 41.200 42.059 -0.570 0.000 0.901 62 L HN 0.397 nan 8.230 nan 0.000 0.433 63 A N -1.071 121.653 122.820 -0.160 0.000 2.019 63 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 63 A C 2.420 180.048 177.584 0.074 0.000 1.164 63 A CA 2.303 54.359 52.037 0.032 0.000 0.644 63 A CB -0.716 18.301 19.000 0.029 0.000 0.805 63 A HN 0.379 nan 8.150 nan 0.000 0.449 64 T N -0.946 113.635 114.554 0.045 0.000 2.937 64 T HA 0.095 4.444 4.350 -0.000 0.000 0.260 64 T C 1.724 176.455 174.700 0.051 0.000 1.051 64 T CA 0.987 63.115 62.100 0.047 0.000 1.141 64 T CB -0.300 68.587 68.868 0.032 0.000 0.879 64 T HN 0.368 nan 8.240 nan 0.000 0.459 65 L N 0.731 121.988 121.223 0.057 0.000 2.156 65 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 65 L C 2.858 179.782 176.870 0.090 0.000 1.095 65 L CA 1.082 55.953 54.840 0.052 0.000 0.770 65 L CB -0.479 41.605 42.059 0.041 0.000 0.914 65 L HN 0.301 nan 8.230 nan 0.000 0.439 66 S N 0.079 115.862 115.700 0.137 0.000 2.368 66 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 66 S C 2.147 176.819 174.600 0.121 0.000 1.029 66 S CA 1.162 59.467 58.200 0.176 0.000 0.988 66 S CB -0.027 63.354 63.200 0.303 0.000 0.838 66 S HN 0.415 nan 8.310 nan 0.000 0.462 67 A N 0.924 123.806 122.820 0.103 0.000 2.019 67 A HA 0.275 4.595 4.320 -0.000 0.000 0.219 67 A C 2.228 179.845 177.584 0.055 0.000 1.164 67 A CA 1.605 53.687 52.037 0.075 0.000 0.644 67 A CB -0.994 18.045 19.000 0.065 0.000 0.805 67 A HN 0.783 nan 8.150 nan 0.000 0.449 68 A N -1.061 121.790 122.820 0.051 0.000 2.238 68 A HA 0.179 4.498 4.320 -0.000 0.000 0.208 68 A C 0.776 178.381 177.584 0.036 0.000 1.177 68 A CA 0.628 52.687 52.037 0.036 0.000 0.804 68 A CB -0.812 18.204 19.000 0.026 0.000 0.823 68 A HN 0.693 nan 8.150 nan 0.000 0.482 69 N N -1.885 116.843 118.700 0.048 0.000 2.741 69 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 69 N C 0.283 175.818 175.510 0.040 0.000 1.115 69 N CA 0.598 53.675 53.050 0.044 0.000 0.724 69 N CB -1.346 37.160 38.487 0.032 0.000 1.090 69 N HN 0.495 nan 8.380 nan 0.000 0.558 70 L N 0.095 121.344 121.223 0.045 0.000 2.592 70 L HA 0.240 4.580 4.340 -0.000 0.000 0.227 70 L C 0.426 177.326 176.870 0.050 0.000 1.127 70 L CA 0.398 55.259 54.840 0.034 0.000 0.884 70 L CB 0.187 42.256 42.059 0.017 0.000 1.065 70 L HN 0.178 nan 8.230 nan 0.000 0.457 71 L N 0.061 121.330 121.223 0.077 0.000 2.322 71 L HA 0.330 4.669 4.340 -0.000 0.000 0.279 71 L C -0.024 176.893 176.870 0.078 0.000 1.036 71 L CA -0.624 54.277 54.840 0.101 0.000 0.807 71 L CB 1.715 43.874 42.059 0.166 0.000 1.226 71 L HN -0.105 nan 8.230 nan 0.000 0.433 72 E N 5.591 125.834 120.200 0.072 0.000 2.194 72 E HA 0.231 4.581 4.350 -0.000 0.000 0.284 72 E C -2.281 174.347 176.600 0.046 0.000 1.035 72 E CA -1.862 54.568 56.400 0.051 0.000 0.836 72 E CB 0.837 30.564 29.700 0.044 0.000 1.070 72 E HN 0.163 nan 8.360 nan 0.000 0.401 73 P HA -0.049 nan 4.420 nan 0.000 0.266 73 P C -0.685 176.619 177.300 0.007 0.000 1.193 73 P CA 0.360 63.465 63.100 0.008 0.000 0.770 73 P CB 0.618 32.316 31.700 -0.003 0.000 0.836 74 L N 4.017 125.235 121.223 -0.009 0.000 2.334 74 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 74 L C -1.702 175.156 176.870 -0.020 0.000 1.020 74 L CA -2.410 52.426 54.840 -0.007 0.000 0.812 74 L CB 1.493 43.548 42.059 -0.007 0.000 1.264 74 L HN 0.300 nan 8.230 nan 0.000 0.439 75 P HA 0.090 nan 4.420 nan 0.000 0.274 75 P C 0.015 177.301 177.300 -0.024 0.000 1.231 75 P CA -0.369 62.723 63.100 -0.013 0.000 0.790 75 P CB 1.256 32.955 31.700 -0.001 0.000 0.951 76 A N 2.352 125.156 122.820 -0.026 0.000 1.972 76 A HA -0.173 4.146 4.320 -0.000 0.000 0.219 76 A C 2.254 179.824 177.584 -0.023 0.000 1.169 76 A CA 2.082 54.100 52.037 -0.032 0.000 0.635 76 A CB -1.603 17.380 19.000 -0.028 0.000 0.810 76 A HN 0.691 nan 8.150 nan 0.000 0.446 77 S N -0.956 114.737 115.700 -0.013 0.000 2.400 77 S HA -0.166 4.304 4.470 -0.000 0.000 0.232 77 S C 1.773 176.369 174.600 -0.007 0.000 1.025 77 S CA 2.064 60.261 58.200 -0.005 0.000 0.993 77 S CB -0.972 62.230 63.200 0.004 0.000 0.808 77 S HN 0.486 nan 8.310 nan 0.000 0.478 78 T N 2.189 116.736 114.554 -0.012 0.000 2.894 78 T HA 0.308 4.657 4.350 -0.000 0.000 0.258 78 T C 1.732 176.415 174.700 -0.029 0.000 1.043 78 T CA 0.958 63.048 62.100 -0.017 0.000 1.141 78 T CB -0.342 68.517 68.868 -0.014 0.000 0.873 78 T HN 0.371 nan 8.240 nan 0.000 0.449 79 I N 1.814 122.359 120.570 -0.041 0.000 2.454 79 I HA -0.133 4.036 4.170 -0.000 0.000 0.254 79 I C 2.337 178.422 176.117 -0.054 0.000 1.156 79 I CA 0.822 62.085 61.300 -0.060 0.000 1.433 79 I CB -0.308 37.636 38.000 -0.094 0.000 1.082 79 I HN 0.219 nan 8.210 nan 0.000 0.432 80 N N 0.579 119.255 118.700 -0.039 0.000 2.409 80 N HA -0.121 4.619 4.740 -0.000 0.000 0.179 80 N C 1.616 177.116 175.510 -0.018 0.000 1.032 80 N CA 0.684 53.716 53.050 -0.030 0.000 0.898 80 N CB 0.068 38.544 38.487 -0.019 0.000 0.971 80 N HN 0.354 nan 8.380 nan 0.000 0.441 81 E N -0.022 120.170 120.200 -0.013 0.000 2.097 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 81 E C 1.349 177.940 176.600 -0.016 0.000 1.000 81 E CA 1.392 57.791 56.400 -0.002 0.000 0.804 81 E CB -0.294 29.398 29.700 -0.012 0.000 0.740 81 E HN 0.483 nan 8.360 nan 0.000 0.454 82 T N -1.977 112.560 114.554 -0.027 0.000 3.215 82 T HA 0.260 4.610 4.350 -0.000 0.000 0.271 82 T C 0.621 175.294 174.700 -0.046 0.000 1.012 82 T CA -0.454 61.627 62.100 -0.032 0.000 0.899 82 T CB 0.283 69.141 68.868 -0.017 0.000 1.089 82 T HN -0.131 nan 8.240 nan 0.000 0.552 83 R N 0.769 121.240 120.500 -0.050 0.000 2.537 83 R HA 0.560 4.900 4.340 -0.000 0.000 0.280 83 R C 0.372 176.637 176.300 -0.058 0.000 1.058 83 R CA 0.618 56.682 56.100 -0.060 0.000 1.057 83 R CB 0.471 30.739 30.300 -0.054 0.000 0.973 83 R HN 0.620 nan 8.270 nan 0.000 0.438 84 G N 1.577 110.339 108.800 -0.064 0.000 2.387 84 G HA2 0.104 4.064 3.960 -0.000 0.000 0.294 84 G HA3 0.104 4.064 3.960 -0.000 0.000 0.294 84 G C -1.779 173.086 174.900 -0.058 0.000 1.509 84 G CA -0.960 44.106 45.100 -0.056 0.000 0.806 84 G HN 0.366 nan 8.290 nan 0.000 0.546 85 K N 0.316 120.690 120.400 -0.044 0.000 2.395 85 K HA 0.485 4.805 4.320 -0.000 0.000 0.283 85 K C 1.355 177.932 176.600 -0.037 0.000 1.068 85 K CA 1.724 57.989 56.287 -0.037 0.000 1.039 85 K CB 0.075 32.559 32.500 -0.026 0.000 0.924 85 K HN 2.062 nan 8.250 nan 0.000 0.468 86 G N 2.223 110.994 108.800 -0.048 0.000 2.279 86 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 86 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 86 G C -0.142 174.663 174.900 -0.157 0.000 1.015 86 G CA -0.106 44.965 45.100 -0.048 0.000 0.621 86 G HN 0.580 nan 8.290 nan 0.000 0.506 87 V N 3.229 123.018 119.914 -0.207 0.000 2.655 87 V HA 0.372 4.492 4.120 -0.000 0.000 0.300 87 V C -1.107 174.826 176.094 -0.268 0.000 1.044 87 V CA -0.643 61.435 62.300 -0.370 0.000 1.095 87 V CB 0.877 32.566 31.823 -0.222 0.000 0.952 87 V HN 0.231 nan 8.190 nan 0.000 0.485 88 P HA 0.227 nan 4.420 nan 0.000 0.269 88 P C -1.034 176.270 177.300 0.007 0.000 1.209 88 P CA 0.046 63.153 63.100 0.010 0.000 0.776 88 P CB 0.487 32.303 31.700 0.193 0.000 0.876 89 V N 1.646 121.516 119.914 -0.073 0.000 2.577 89 V HA 0.561 4.681 4.120 -0.000 0.000 0.303 89 V C 0.005 175.729 176.094 -0.617 0.000 1.042 89 V CA -1.122 60.969 62.300 -0.348 0.000 0.872 89 V CB 1.666 33.367 31.823 -0.203 0.000 0.998 89 V HN 0.643 nan 8.190 nan 0.000 0.423 90 A N 3.220 125.316 122.820 -1.206 0.000 2.404 90 A HA 0.663 4.982 4.320 -0.000 0.000 0.273 90 A C 1.460 178.755 177.584 -0.482 0.000 1.144 90 A CA 0.392 51.698 52.037 -1.219 0.000 0.806 90 A CB 0.720 18.625 19.000 -1.825 0.000 1.080 90 A HN 1.468 nan 8.150 nan 0.000 0.509 91 A N 3.048 125.735 122.820 -0.220 0.000 1.908 91 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 91 A C 1.775 179.292 177.584 -0.112 0.000 1.181 91 A CA 1.832 53.802 52.037 -0.112 0.000 0.627 91 A CB -0.264 18.723 19.000 -0.022 0.000 0.818 91 A HN 0.808 nan 8.150 nan 0.000 0.445 92 K N -0.777 119.558 120.400 -0.109 0.000 2.404 92 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 92 K C -0.345 176.183 176.600 -0.120 0.000 1.023 92 K CA 0.110 56.351 56.287 -0.076 0.000 1.094 92 K CB 0.202 32.693 32.500 -0.014 0.000 0.841 92 K HN 0.410 nan 8.250 nan 0.000 0.523 93 K N 1.451 121.715 120.400 -0.227 0.000 3.069 93 K HA -0.156 4.164 4.320 -0.000 0.000 0.267 93 K C -0.303 176.192 176.600 -0.176 0.000 1.082 93 K CA 1.230 57.373 56.287 -0.239 0.000 0.782 93 K CB -1.347 31.066 32.500 -0.146 0.000 1.230 93 K HN 0.475 nan 8.250 nan 0.000 0.488 94 D N -0.120 120.177 120.400 -0.172 0.000 2.368 94 D HA 0.015 4.655 4.640 -0.000 0.000 0.218 94 D C 0.608 177.003 176.300 0.157 0.000 1.112 94 D CA -0.135 53.870 54.000 0.008 0.000 0.834 94 D CB -0.062 40.794 40.800 0.093 0.000 0.953 94 D HN 0.483 nan 8.370 nan 0.000 0.505 95 W N -0.937 120.373 121.300 0.017 0.000 2.989 95 W HA 0.606 5.265 4.660 -0.000 0.000 0.344 95 W C -2.421 174.093 176.519 -0.008 0.000 1.233 95 W CA -1.209 56.145 57.345 0.014 0.000 1.187 95 W CB 1.003 30.483 29.460 0.033 0.000 1.443 95 W HN -0.265 nan 8.180 nan 0.000 0.573 96 V N 1.811 121.973 119.914 0.413 0.000 2.733 96 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 96 V C -0.243 176.042 176.094 0.320 0.000 1.084 96 V CA -0.359 62.087 62.300 0.243 0.000 0.905 96 V CB 1.271 33.134 31.823 0.067 0.000 1.010 96 V HN 0.976 nan 8.190 nan 0.000 0.424 97 A N 5.996 128.997 122.820 0.303 0.000 2.440 97 A HA 0.598 4.917 4.320 -0.000 0.000 0.251 97 A C 0.462 178.113 177.584 0.111 0.000 1.089 97 A CA 0.034 52.195 52.037 0.206 0.000 0.779 97 A CB 0.477 19.552 19.000 0.125 0.000 1.022 97 A HN 0.997 nan 8.150 nan 0.000 0.492 98 L N 1.539 122.828 121.223 0.110 0.000 2.515 98 L HA 0.196 4.536 4.340 -0.000 0.000 0.202 98 L C 1.136 178.063 176.870 0.094 0.000 1.056 98 L CA 0.910 55.797 54.840 0.079 0.000 0.847 98 L CB -0.140 41.970 42.059 0.085 0.000 1.131 98 L HN 0.866 nan 8.230 nan 0.000 0.484 99 S N -1.262 114.518 115.700 0.133 0.000 2.776 99 S HA 0.810 5.279 4.470 -0.000 0.000 0.292 99 S C -0.595 174.123 174.600 0.197 0.000 1.187 99 S CA -0.236 58.051 58.200 0.144 0.000 0.834 99 S CB 1.868 65.109 63.200 0.068 0.000 1.199 99 S HN 0.074 nan 8.310 nan 0.000 0.514 100 G N -0.323 108.558 108.800 0.134 0.000 2.659 100 G HA2 0.697 4.657 3.960 -0.000 0.000 0.296 100 G HA3 0.697 4.657 3.960 -0.000 0.000 0.296 100 G C -1.739 173.194 174.900 0.056 0.000 1.369 100 G CA -0.991 44.090 45.100 -0.033 0.000 0.937 100 G HN 0.702 nan 8.290 nan 0.000 0.485 101 R N 0.140 120.612 120.500 -0.047 0.000 2.621 101 R HA 0.704 5.044 4.340 -0.000 0.000 0.292 101 R C -0.640 175.689 176.300 0.047 0.000 0.969 101 R CA -0.702 55.472 56.100 0.122 0.000 0.887 101 R CB 2.318 32.691 30.300 0.122 0.000 1.180 101 R HN 0.527 nan 8.270 nan 0.000 0.450 102 S N 1.431 117.234 115.700 0.170 0.000 2.566 102 S HA 0.476 4.946 4.470 -0.000 0.000 0.298 102 S C -0.341 174.330 174.600 0.119 0.000 1.083 102 S CA -0.902 57.344 58.200 0.077 0.000 0.978 102 S CB 1.040 64.261 63.200 0.035 0.000 1.073 102 S HN 0.421 nan 8.310 nan 0.000 0.491 103 R N 1.162 121.693 120.500 0.052 0.000 2.615 103 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 103 R C -0.017 176.259 176.300 -0.039 0.000 1.081 103 R CA -0.223 55.893 56.100 0.027 0.000 1.154 103 R CB 0.954 31.268 30.300 0.023 0.000 1.063 103 R HN 0.657 nan 8.270 nan 0.000 0.519 104 V N -2.437 117.413 119.914 -0.108 0.000 3.230 104 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 104 V C -1.036 174.936 176.094 -0.204 0.000 1.421 104 V CA -0.990 61.142 62.300 -0.279 0.000 1.065 104 V CB 2.246 33.805 31.823 -0.439 0.000 1.097 104 V HN 0.341 nan 8.190 nan 0.000 0.460 105 V N 1.312 121.081 119.914 -0.242 0.000 2.376 105 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 105 V C -0.251 175.761 176.094 -0.137 0.000 1.015 105 V CA -0.417 61.775 62.300 -0.179 0.000 0.834 105 V CB 1.506 33.243 31.823 -0.144 0.000 1.001 105 V HN 0.955 nan 8.190 nan 0.000 0.428 106 V N 8.310 128.140 119.914 -0.139 0.000 2.407 106 V HA 0.673 4.793 4.120 -0.000 0.000 0.278 106 V C -0.865 175.207 176.094 -0.036 0.000 1.037 106 V CA -0.108 62.100 62.300 -0.153 0.000 0.900 106 V CB 1.175 32.914 31.823 -0.140 0.000 0.983 106 V HN 0.834 nan 8.190 nan 0.000 0.459 107 Y N 3.016 123.234 120.300 -0.137 0.000 2.512 107 Y HA 0.684 5.234 4.550 -0.000 0.000 0.348 107 Y C -0.603 175.289 175.900 -0.014 0.000 0.990 107 Y CA -1.890 56.176 58.100 -0.056 0.000 1.033 107 Y CB 1.252 39.696 38.460 -0.026 0.000 1.259 107 Y HN 0.552 nan 8.280 nan 0.000 0.461 108 D N 1.757 122.227 120.400 0.117 0.000 2.338 108 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 108 D C 0.678 177.068 176.300 0.149 0.000 1.237 108 D CA 0.293 54.337 54.000 0.073 0.000 0.883 108 D CB 1.460 42.307 40.800 0.078 0.000 1.087 108 D HN 0.791 nan 8.370 nan 0.000 0.485 109 T N 3.842 118.438 114.554 0.070 0.000 2.849 109 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 109 T C 1.604 176.378 174.700 0.124 0.000 1.066 109 T CA 0.950 63.137 62.100 0.145 0.000 1.130 109 T CB 0.007 68.918 68.868 0.072 0.000 0.864 109 T HN 0.456 nan 8.240 nan 0.000 0.481 110 R N 0.673 121.217 120.500 0.073 0.000 2.357 110 R HA 0.085 4.425 4.340 -0.000 0.000 0.202 110 R C 1.796 178.119 176.300 0.038 0.000 1.047 110 R CA 0.758 56.875 56.100 0.029 0.000 1.034 110 R CB 0.050 30.313 30.300 -0.062 0.000 0.875 110 R HN 0.362 nan 8.270 nan 0.000 0.473 111 K N -1.012 119.434 120.400 0.077 0.000 2.631 111 K HA 0.242 4.562 4.320 -0.000 0.000 0.200 111 K C 0.088 176.742 176.600 0.090 0.000 1.481 111 K CA 0.075 56.403 56.287 0.070 0.000 1.087 111 K CB 0.854 33.393 32.500 0.065 0.000 1.502 111 K HN -0.063 nan 8.250 nan 0.000 0.560 112 L N 0.777 122.090 121.223 0.149 0.000 2.333 112 L HA 0.426 4.765 4.340 -0.000 0.000 0.269 112 L C -0.239 176.695 176.870 0.107 0.000 1.010 112 L CA -0.755 54.159 54.840 0.124 0.000 0.818 112 L CB 2.008 44.154 42.059 0.147 0.000 1.306 112 L HN -0.032 nan 8.230 nan 0.000 0.430 113 S N -0.380 115.322 115.700 0.004 0.000 2.681 113 S HA 0.253 4.722 4.470 -0.000 0.000 0.299 113 S C 0.647 175.130 174.600 -0.194 0.000 1.113 113 S CA -0.527 57.660 58.200 -0.022 0.000 1.013 113 S CB 1.506 64.709 63.200 0.006 0.000 1.076 113 S HN 0.661 nan 8.310 nan 0.000 0.534 114 E N 1.150 121.249 120.200 -0.169 0.000 2.268 114 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 114 E C 1.050 177.585 176.600 -0.108 0.000 0.995 114 E CA 0.810 57.080 56.400 -0.217 0.000 0.836 114 E CB 0.042 29.709 29.700 -0.055 0.000 0.763 114 E HN 0.545 nan 8.360 nan 0.000 0.491 115 K N 0.501 120.868 120.400 -0.055 0.000 2.487 115 K HA -0.033 4.287 4.320 -0.000 0.000 0.192 115 K C 0.464 177.061 176.600 -0.006 0.000 1.027 115 K CA 0.463 56.738 56.287 -0.020 0.000 1.054 115 K CB 0.339 32.835 32.500 -0.006 0.000 0.824 115 K HN 0.010 nan 8.250 nan 0.000 0.510 116 D N 0.518 120.914 120.400 -0.007 0.000 2.398 116 D HA 0.091 4.731 4.640 -0.000 0.000 0.210 116 D C 0.319 176.738 176.300 0.198 0.000 1.094 116 D CA 0.169 54.207 54.000 0.064 0.000 0.839 116 D CB 0.494 41.324 40.800 0.050 0.000 0.963 116 D HN 0.084 nan 8.370 nan 0.000 0.506 117 L N 1.483 122.755 121.223 0.081 0.000 2.325 117 L HA 0.225 4.565 4.340 -0.000 0.000 0.279 117 L C 0.912 177.798 176.870 0.028 0.000 1.054 117 L CA -0.844 54.054 54.840 0.097 0.000 0.804 117 L CB 1.322 43.346 42.059 -0.059 0.000 1.200 117 L HN -0.270 nan 8.230 nan 0.000 0.436 118 E N 2.167 122.294 120.200 -0.123 0.000 2.422 118 E HA 0.030 4.380 4.350 -0.000 0.000 0.260 118 E C 0.167 176.665 176.600 -0.170 0.000 1.108 118 E CA -0.131 56.116 56.400 -0.255 0.000 0.943 118 E CB 0.772 30.042 29.700 -0.716 0.000 0.961 118 E HN 0.331 nan 8.360 nan 0.000 0.443 119 K N 0.028 120.348 120.400 -0.133 0.000 2.404 119 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 119 K C 0.472 177.020 176.600 -0.086 0.000 1.023 119 K CA 0.073 56.310 56.287 -0.084 0.000 1.094 119 K CB 0.484 32.929 32.500 -0.093 0.000 0.841 119 K HN 0.226 nan 8.250 nan 0.000 0.523 120 S N -0.005 115.610 115.700 -0.141 0.000 2.575 120 S HA 0.220 4.690 4.470 -0.000 0.000 0.278 120 S C 0.399 174.906 174.600 -0.154 0.000 1.139 120 S CA -0.616 57.511 58.200 -0.121 0.000 0.954 120 S CB 1.928 65.059 63.200 -0.114 0.000 1.054 120 S HN -0.116 nan 8.310 nan 0.000 0.483 121 V N 6.493 126.379 119.914 -0.048 0.000 3.078 121 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 121 V C 1.546 177.765 176.094 0.208 0.000 1.122 121 V CA 1.633 64.022 62.300 0.148 0.000 1.141 121 V CB -0.671 31.229 31.823 0.127 0.000 0.735 121 V HN 0.863 nan 8.190 nan 0.000 0.498 122 L N 0.085 121.284 121.223 -0.040 0.000 2.291 122 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 122 L C 1.848 178.844 176.870 0.210 0.000 1.120 122 L CA 0.864 55.725 54.840 0.035 0.000 0.799 122 L CB -0.752 41.235 42.059 -0.120 0.000 0.925 122 L HN 0.363 nan 8.230 nan 0.000 0.446 123 N N -0.542 118.147 118.700 -0.017 0.000 2.521 123 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 123 N C 0.856 176.275 175.510 -0.151 0.000 1.146 123 N CA 0.688 53.683 53.050 -0.093 0.000 0.893 123 N CB -0.049 38.322 38.487 -0.193 0.000 0.975 123 N HN 0.353 nan 8.380 nan 0.000 0.451 124 Y N 0.188 120.493 120.300 0.008 0.000 2.470 124 Y HA 0.318 4.868 4.550 -0.000 0.000 0.284 124 Y C 1.305 177.211 175.900 0.010 0.000 1.188 124 Y CA -0.552 57.436 58.100 -0.187 0.000 1.269 124 Y CB 0.032 38.331 38.460 -0.268 0.000 1.094 124 Y HN -0.012 nan 8.280 nan 0.000 0.518 125 A N -0.084 122.853 122.820 0.194 0.000 2.713 125 A HA 0.345 4.665 4.320 -0.000 0.000 0.296 125 A C 0.560 178.233 177.584 0.149 0.000 1.255 125 A CA -0.052 52.083 52.037 0.164 0.000 0.955 125 A CB -0.706 18.371 19.000 0.128 0.000 1.149 125 A HN 0.173 nan 8.150 nan 0.000 0.538 126 T N -4.708 109.853 114.554 0.012 0.000 2.924 126 T HA 0.550 4.900 4.350 -0.000 0.000 0.291 126 T C -2.332 171.916 174.700 -0.753 0.000 1.045 126 T CA -1.918 60.010 62.100 -0.287 0.000 1.015 126 T CB 1.782 70.606 68.868 -0.074 0.000 1.103 126 T HN -0.118 nan 8.240 nan 0.000 0.496 127 P HA -0.137 nan 4.420 nan 0.000 0.218 127 P C 1.428 178.511 177.300 -0.362 0.000 1.146 127 P CA 0.999 63.575 63.100 -0.873 0.000 0.820 127 P CB 0.100 31.566 31.700 -0.390 0.000 0.778 128 K N -1.147 119.078 120.400 -0.291 0.000 2.113 128 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 128 K C 0.710 177.036 176.600 -0.457 0.000 1.047 128 K CA 1.465 57.555 56.287 -0.328 0.000 0.928 128 K CB -0.399 31.918 32.500 -0.305 0.000 0.716 128 K HN 0.194 nan 8.250 nan 0.000 0.446 129 W N 1.818 123.084 121.300 -0.057 0.000 3.194 129 W HA 0.227 4.887 4.660 -0.000 0.000 0.408 129 W C -0.214 176.349 176.519 0.074 0.000 1.072 129 W CA -0.828 56.546 57.345 0.048 0.000 1.953 129 W CB 0.228 29.777 29.460 0.150 0.000 1.091 129 W HN -0.134 nan 8.180 nan 0.000 0.699 130 K N 2.133 122.623 120.400 0.149 0.000 2.466 130 K HA -0.118 4.202 4.320 -0.000 0.000 0.278 130 K C 0.838 177.533 176.600 0.158 0.000 1.048 130 K CA 0.807 57.218 56.287 0.206 0.000 1.088 130 K CB -0.265 32.335 32.500 0.167 0.000 0.884 130 K HN 0.129 nan 8.250 nan 0.000 0.478 131 N N 3.206 122.011 118.700 0.174 0.000 2.725 131 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 131 N C -0.263 175.335 175.510 0.146 0.000 1.103 131 N CA 1.314 54.442 53.050 0.131 0.000 0.707 131 N CB -0.627 37.910 38.487 0.083 0.000 1.043 131 N HN 0.705 nan 8.380 nan 0.000 0.553 132 R N -0.962 119.668 120.500 0.218 0.000 2.492 132 R HA 0.291 4.631 4.340 -0.000 0.000 0.219 132 R C 0.257 176.742 176.300 0.308 0.000 0.886 132 R CA -0.191 56.066 56.100 0.262 0.000 1.003 132 R CB 0.770 31.250 30.300 0.300 0.000 1.345 132 R HN 0.108 nan 8.270 nan 0.000 0.631 133 I N 0.745 121.494 120.570 0.297 0.000 2.441 133 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 133 I C -0.373 175.833 176.117 0.149 0.000 0.994 133 I CA -0.652 60.729 61.300 0.135 0.000 1.144 133 I CB 1.760 39.770 38.000 0.016 0.000 1.314 133 I HN 0.074 nan 8.210 nan 0.000 0.445 134 G N 5.967 114.830 108.800 0.105 0.000 2.473 134 G HA2 0.650 4.610 3.960 -0.000 0.000 0.321 134 G HA3 0.650 4.610 3.960 -0.000 0.000 0.321 134 G C -1.892 173.105 174.900 0.162 0.000 1.200 134 G CA -0.461 44.756 45.100 0.196 0.000 0.963 134 G HN 0.655 nan 8.290 nan 0.000 0.483 135 Y N -1.653 118.620 120.300 -0.044 0.000 2.597 135 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 135 Y C -1.069 174.679 175.900 -0.253 0.000 1.097 135 Y CA -1.837 56.136 58.100 -0.210 0.000 1.037 135 Y CB 1.509 39.749 38.460 -0.367 0.000 1.305 135 Y HN 0.375 nan 8.280 nan 0.000 0.463 136 V N 3.923 123.647 119.914 -0.316 0.000 2.259 136 V HA 0.265 4.385 4.120 -0.000 0.000 0.267 136 V C -1.714 174.101 176.094 -0.466 0.000 1.051 136 V CA -1.505 60.597 62.300 -0.329 0.000 0.830 136 V CB 0.835 32.552 31.823 -0.176 0.000 1.080 136 V HN 0.805 nan 8.190 nan 0.000 0.467 137 P HA -0.135 nan 4.420 nan 0.000 0.220 137 P C 1.324 178.657 177.300 0.054 0.000 1.148 137 P CA 1.493 64.376 63.100 -0.361 0.000 0.803 137 P CB 0.183 31.815 31.700 -0.113 0.000 0.782 138 T N -4.762 109.789 114.554 -0.005 0.000 3.100 138 T HA 0.130 4.480 4.350 -0.000 0.000 0.253 138 T C 1.029 175.787 174.700 0.096 0.000 1.118 138 T CA -0.183 61.954 62.100 0.061 0.000 1.058 138 T CB -0.651 68.225 68.868 0.013 0.000 0.953 138 T HN -0.106 nan 8.240 nan 0.000 0.515 139 S N 0.999 116.760 115.700 0.102 0.000 2.579 139 S HA 0.462 4.932 4.470 -0.000 0.000 0.275 139 S C 1.692 176.410 174.600 0.198 0.000 1.345 139 S CA -0.140 58.139 58.200 0.132 0.000 1.031 139 S CB 0.883 64.147 63.200 0.107 0.000 0.892 139 S HN 0.567 nan 8.310 nan 0.000 0.529 140 G N 1.203 110.095 108.800 0.153 0.000 2.408 140 G HA2 0.024 3.984 3.960 -0.000 0.000 0.215 140 G HA3 0.024 3.984 3.960 -0.000 0.000 0.215 140 G C 1.428 176.413 174.900 0.142 0.000 1.156 140 G CA 0.573 45.754 45.100 0.135 0.000 0.793 140 G HN 0.758 nan 8.290 nan 0.000 0.535 141 A N 0.375 123.292 122.820 0.162 0.000 1.969 141 A HA 0.098 4.418 4.320 -0.000 0.000 0.218 141 A C 2.087 179.787 177.584 0.193 0.000 1.169 141 A CA 1.353 53.481 52.037 0.152 0.000 0.635 141 A CB -0.486 18.608 19.000 0.157 0.000 0.810 141 A HN 0.367 nan 8.150 nan 0.000 0.445 142 F N 0.145 120.148 119.950 0.088 0.000 2.146 142 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 142 F C 1.764 177.636 175.800 0.120 0.000 1.096 142 F CA 1.517 59.592 58.000 0.124 0.000 1.275 142 F CB -0.361 38.717 39.000 0.131 0.000 1.008 142 F HN 0.203 nan 8.300 nan 0.000 0.480 143 L N 0.600 121.859 121.223 0.060 0.000 2.093 143 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 143 L C 2.268 179.093 176.870 -0.075 0.000 1.085 143 L CA 1.757 56.560 54.840 -0.061 0.000 0.755 143 L CB -0.892 41.190 42.059 0.039 0.000 0.904 143 L HN 0.046 nan 8.230 nan 0.000 0.435 144 E N -0.621 119.570 120.200 -0.014 0.000 2.110 144 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 144 E C 2.078 178.641 176.600 -0.063 0.000 0.988 144 E CA 1.124 57.510 56.400 -0.022 0.000 0.804 144 E CB -0.148 29.558 29.700 0.010 0.000 0.745 144 E HN 0.566 nan 8.360 nan 0.000 0.458 145 Q N 0.921 120.678 119.800 -0.072 0.000 2.050 145 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 145 Q C 2.145 178.022 176.000 -0.206 0.000 0.980 145 Q CA 1.311 57.042 55.803 -0.119 0.000 0.840 145 Q CB -0.343 28.376 28.738 -0.033 0.000 0.898 145 Q HN 0.297 nan 8.270 nan 0.000 0.424 146 I N -0.623 119.814 120.570 -0.221 0.000 2.163 146 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 146 I C 2.113 178.124 176.117 -0.176 0.000 1.085 146 I CA 1.087 62.270 61.300 -0.196 0.000 1.347 146 I CB -0.463 37.399 38.000 -0.229 0.000 1.044 146 I HN 0.067 nan 8.210 nan 0.000 0.408 147 V N 1.176 121.004 119.914 -0.144 0.000 2.324 147 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 147 V C 2.728 178.763 176.094 -0.099 0.000 1.060 147 V CA 2.101 64.336 62.300 -0.109 0.000 1.042 147 V CB -1.168 30.619 31.823 -0.059 0.000 0.650 147 V HN 0.534 nan 8.190 nan 0.000 0.450 148 A N -0.163 122.592 122.820 -0.110 0.000 1.933 148 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 148 A C 2.176 179.680 177.584 -0.134 0.000 1.175 148 A CA 1.860 53.834 52.037 -0.105 0.000 0.628 148 A CB -0.503 18.431 19.000 -0.111 0.000 0.814 148 A HN 0.527 nan 8.150 nan 0.000 0.444 149 I N -0.292 120.162 120.570 -0.193 0.000 2.202 149 I HA -0.198 3.971 4.170 -0.000 0.000 0.242 149 I C 2.255 178.292 176.117 -0.134 0.000 1.091 149 I CA 1.121 62.294 61.300 -0.210 0.000 1.368 149 I CB -0.379 37.440 38.000 -0.302 0.000 1.058 149 I HN 0.139 nan 8.210 nan 0.000 0.410 150 V N 0.945 120.785 119.914 -0.124 0.000 2.490 150 V HA -0.267 3.853 4.120 -0.000 0.000 0.250 150 V C 2.329 178.400 176.094 -0.039 0.000 1.061 150 V CA 1.790 64.039 62.300 -0.085 0.000 1.064 150 V CB -0.796 30.944 31.823 -0.138 0.000 0.670 150 V HN 0.416 nan 8.190 nan 0.000 0.461 151 K N -0.295 120.078 120.400 -0.045 0.000 2.098 151 K HA 0.099 4.419 4.320 -0.000 0.000 0.203 151 K C 2.063 178.647 176.600 -0.027 0.000 1.051 151 K CA 0.920 57.195 56.287 -0.020 0.000 0.957 151 K CB -0.104 32.387 32.500 -0.016 0.000 0.738 151 K HN 0.344 nan 8.250 nan 0.000 0.447 152 L N 0.536 121.729 121.223 -0.049 0.000 2.209 152 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 152 L C 2.007 178.848 176.870 -0.048 0.000 1.094 152 L CA 0.872 55.682 54.840 -0.049 0.000 0.790 152 L CB -0.040 41.977 42.059 -0.070 0.000 0.932 152 L HN 0.070 nan 8.230 nan 0.000 0.447 153 K N -0.503 119.862 120.400 -0.058 0.000 2.386 153 K HA 0.486 4.806 4.320 -0.000 0.000 0.237 153 K C 0.634 177.218 176.600 -0.026 0.000 1.122 153 K CA 0.946 57.204 56.287 -0.048 0.000 0.838 153 K CB 0.150 32.609 32.500 -0.069 0.000 1.364 153 K HN 0.151 nan 8.250 nan 0.000 0.440 154 G N 0.444 109.229 108.800 -0.025 0.000 2.340 154 G HA2 0.010 3.970 3.960 -0.000 0.000 0.300 154 G HA3 0.010 3.970 3.960 -0.000 0.000 0.300 154 G C -0.081 174.820 174.900 0.001 0.000 1.488 154 G CA -0.188 44.912 45.100 0.000 0.000 0.878 154 G HN 0.088 nan 8.290 nan 0.000 0.618 155 E N -0.093 120.127 120.200 0.033 0.000 2.118 155 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 155 E C 2.526 179.144 176.600 0.030 0.000 0.992 155 E CA 2.110 58.532 56.400 0.037 0.000 0.804 155 E CB -0.116 29.659 29.700 0.126 0.000 0.741 155 E HN 0.713 nan 8.360 nan 0.000 0.458 156 A N 1.544 124.385 122.820 0.035 0.000 1.859 156 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 156 A C 2.507 180.115 177.584 0.039 0.000 1.198 156 A CA 2.408 54.467 52.037 0.036 0.000 0.629 156 A CB -1.210 17.808 19.000 0.030 0.000 0.830 156 A HN 0.453 nan 8.150 nan 0.000 0.446 157 A N -0.401 122.434 122.820 0.026 0.000 1.917 157 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 157 A C 2.535 180.155 177.584 0.059 0.000 1.182 157 A CA 2.596 54.651 52.037 0.030 0.000 0.633 157 A CB -1.143 17.849 19.000 -0.013 0.000 0.819 157 A HN 1.213 nan 8.150 nan 0.000 0.448 158 A N -0.620 122.215 122.820 0.025 0.000 1.858 158 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 158 A C 2.169 179.828 177.584 0.125 0.000 1.190 158 A CA 1.785 53.852 52.037 0.050 0.000 0.617 158 A CB -0.693 18.281 19.000 -0.043 0.000 0.827 158 A HN 0.741 nan 8.150 nan 0.000 0.443 159 L N -0.001 121.264 121.223 0.070 0.000 2.083 159 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 159 L C 2.345 179.267 176.870 0.086 0.000 1.083 159 L CA 2.602 57.482 54.840 0.066 0.000 0.752 159 L CB -0.437 41.651 42.059 0.048 0.000 0.899 159 L HN 0.492 nan 8.230 nan 0.000 0.433 160 K N -1.656 118.807 120.400 0.105 0.000 2.097 160 K HA -0.267 4.052 4.320 -0.000 0.000 0.206 160 K C 2.096 178.794 176.600 0.164 0.000 1.049 160 K CA 1.698 58.053 56.287 0.113 0.000 0.933 160 K CB -0.519 32.047 32.500 0.109 0.000 0.717 160 K HN 0.471 nan 8.250 nan 0.000 0.442 161 W N 1.476 122.774 121.300 -0.004 0.000 2.381 161 W HA -0.102 4.558 4.660 -0.000 0.000 0.301 161 W C 1.434 177.946 176.519 -0.011 0.000 1.205 161 W CA 1.222 58.564 57.345 -0.004 0.000 1.285 161 W CB -0.210 29.233 29.460 -0.028 0.000 1.133 161 W HN 0.004 nan 8.180 nan 0.000 0.521 162 L N 0.596 121.817 121.223 -0.003 0.000 2.291 162 L HA -0.171 4.169 4.340 -0.000 0.000 0.214 162 L C 2.578 179.358 176.870 -0.150 0.000 1.120 162 L CA 0.807 55.545 54.840 -0.170 0.000 0.799 162 L CB -0.736 41.305 42.059 -0.031 0.000 0.925 162 L HN -0.175 nan 8.230 nan 0.000 0.446 163 K N 0.451 120.813 120.400 -0.064 0.000 1.973 163 K HA -0.087 4.233 4.320 -0.000 0.000 0.212 163 K C 1.986 178.528 176.600 -0.097 0.000 1.047 163 K CA 1.632 57.886 56.287 -0.054 0.000 0.937 163 K CB -0.938 31.564 32.500 0.003 0.000 0.721 163 K HN 0.325 nan 8.250 nan 0.000 0.440 164 G N 1.018 109.807 108.800 -0.020 0.000 2.708 164 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.210 164 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.210 164 G C 1.446 176.362 174.900 0.027 0.000 1.141 164 G CA 0.104 45.272 45.100 0.113 0.000 0.788 164 G HN 0.098 nan 8.290 nan 0.000 0.531 165 L N -1.045 120.036 121.223 -0.237 0.000 2.253 165 L HA 0.180 4.520 4.340 -0.000 0.000 0.205 165 L C 2.676 179.381 176.870 -0.276 0.000 1.078 165 L CA 0.657 55.248 54.840 -0.415 0.000 0.805 165 L CB -0.034 41.486 42.059 -0.900 0.000 0.963 165 L HN 0.107 nan 8.230 nan 0.000 0.459 166 K N 0.148 120.426 120.400 -0.204 0.000 2.155 166 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 166 K C 2.023 178.552 176.600 -0.117 0.000 1.052 166 K CA 1.015 57.263 56.287 -0.065 0.000 0.948 166 K CB 0.096 32.562 32.500 -0.056 0.000 0.728 166 K HN 0.041 nan 8.250 nan 0.000 0.448 167 E N -0.747 119.294 120.200 -0.264 0.000 2.028 167 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 167 E C 1.491 177.813 176.600 -0.463 0.000 0.984 167 E CA 1.433 57.539 56.400 -0.489 0.000 0.800 167 E CB 0.007 29.161 29.700 -0.910 0.000 0.758 167 E HN 0.458 nan 8.360 nan 0.000 0.448 168 Y N -1.002 119.308 120.300 0.017 0.000 2.462 168 Y HA 0.328 4.878 4.550 -0.000 0.000 0.253 168 Y C 1.332 177.284 175.900 0.086 0.000 1.095 168 Y CA -0.038 58.095 58.100 0.054 0.000 1.283 168 Y CB 0.266 38.774 38.460 0.081 0.000 1.138 168 Y HN -0.095 nan 8.280 nan 0.000 0.522 169 G N 0.846 109.767 108.800 0.201 0.000 2.522 169 G HA2 0.529 4.489 3.960 -0.000 0.000 0.304 169 G HA3 0.529 4.489 3.960 -0.000 0.000 0.304 169 G C -0.861 174.190 174.900 0.252 0.000 1.210 169 G CA -0.788 44.466 45.100 0.257 0.000 0.960 169 G HN 0.007 nan 8.290 nan 0.000 0.497 170 K N 1.338 121.846 120.400 0.181 0.000 2.292 170 K HA 0.396 4.716 4.320 -0.000 0.000 0.257 170 K C -2.499 173.793 176.600 -0.513 0.000 0.940 170 K CA -1.484 54.733 56.287 -0.117 0.000 0.811 170 K CB 2.864 35.299 32.500 -0.108 0.000 1.120 170 K HN 0.319 nan 8.250 nan 0.000 0.428 171 P HA 0.277 nan 4.420 nan 0.000 0.281 171 P C -1.378 175.372 177.300 -0.916 0.000 1.264 171 P CA -0.453 62.014 63.100 -1.055 0.000 0.824 171 P CB 0.892 32.107 31.700 -0.809 0.000 1.092 172 Y N -1.599 118.422 120.300 -0.464 0.000 2.513 172 Y HA 0.394 4.943 4.550 -0.000 0.000 0.340 172 Y C 1.320 177.072 175.900 -0.247 0.000 1.055 172 Y CA -0.685 57.240 58.100 -0.291 0.000 1.020 172 Y CB 1.654 39.961 38.460 -0.256 0.000 1.301 172 Y HN 0.396 nan 8.280 nan 0.000 0.453 173 A N 2.413 125.217 122.820 -0.027 0.000 1.972 173 A HA -0.031 4.288 4.320 -0.000 0.000 0.219 173 A C 0.482 178.041 177.584 -0.043 0.000 1.169 173 A CA 2.032 54.040 52.037 -0.048 0.000 0.635 173 A CB -0.383 18.598 19.000 -0.031 0.000 0.810 173 A HN 0.686 nan 8.150 nan 0.000 0.446 174 K N -3.841 116.532 120.400 -0.044 0.000 2.578 174 K HA 0.386 4.705 4.320 -0.000 0.000 0.287 174 K C 0.008 176.504 176.600 -0.172 0.000 1.010 174 K CA -0.412 55.827 56.287 -0.080 0.000 0.889 174 K CB 0.271 32.747 32.500 -0.041 0.000 1.514 174 K HN -0.154 nan 8.250 nan 0.000 0.424 175 N N 0.373 118.896 118.700 -0.295 0.000 2.058 175 N HA -0.182 4.558 4.740 -0.000 0.000 0.191 175 N C 1.353 176.549 175.510 -0.523 0.000 1.037 175 N CA 1.952 54.662 53.050 -0.567 0.000 0.848 175 N CB -0.317 37.456 38.487 -1.190 0.000 1.021 175 N HN 0.652 nan 8.380 nan 0.000 0.422 176 S N 0.561 116.036 115.700 -0.376 0.000 2.419 176 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 176 S C 2.028 176.510 174.600 -0.196 0.000 1.019 176 S CA 0.682 58.774 58.200 -0.181 0.000 0.982 176 S CB -0.090 63.102 63.200 -0.014 0.000 0.789 176 S HN 0.084 nan 8.310 nan 0.000 0.490 177 V N 1.428 121.227 119.914 -0.191 0.000 2.453 177 V HA -0.022 4.098 4.120 -0.000 0.000 0.247 177 V C 2.765 178.630 176.094 -0.382 0.000 1.048 177 V CA 1.544 63.738 62.300 -0.176 0.000 1.049 177 V CB -1.132 30.661 31.823 -0.050 0.000 0.672 177 V HN 0.592 nan 8.190 nan 0.000 0.457 178 A N -0.132 122.394 122.820 -0.490 0.000 1.872 178 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 178 A C 2.123 179.436 177.584 -0.452 0.000 1.187 178 A CA 1.728 53.318 52.037 -0.746 0.000 0.614 178 A CB -0.575 18.117 19.000 -0.513 0.000 0.826 178 A HN 0.430 nan 8.150 nan 0.000 0.442 179 L N -0.635 120.415 121.223 -0.289 0.000 2.127 179 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 179 L C 2.247 179.077 176.870 -0.067 0.000 1.089 179 L CA 1.977 56.744 54.840 -0.121 0.000 0.757 179 L CB -0.386 41.638 42.059 -0.058 0.000 0.899 179 L HN 0.332 nan 8.230 nan 0.000 0.434 180 Q N -0.868 118.846 119.800 -0.143 0.000 2.245 180 Q HA 0.091 4.431 4.340 -0.000 0.000 0.201 180 Q C 2.260 178.214 176.000 -0.077 0.000 0.955 180 Q CA 1.156 56.910 55.803 -0.081 0.000 0.870 180 Q CB -0.260 28.411 28.738 -0.112 0.000 0.945 180 Q HN 0.647 nan 8.270 nan 0.000 0.461 181 A N 0.094 122.794 122.820 -0.200 0.000 2.015 181 A HA -0.065 4.255 4.320 -0.000 0.000 0.219 181 A C 2.209 179.746 177.584 -0.078 0.000 1.163 181 A CA 1.111 53.046 52.037 -0.170 0.000 0.646 181 A CB -0.152 18.581 19.000 -0.445 0.000 0.806 181 A HN 0.193 nan 8.150 nan 0.000 0.448 182 V N -0.494 119.374 119.914 -0.078 0.000 2.725 182 V HA -0.058 4.062 4.120 -0.000 0.000 0.247 182 V C 2.234 178.360 176.094 0.053 0.000 1.058 182 V CA 1.363 63.659 62.300 -0.007 0.000 1.080 182 V CB -0.449 31.364 31.823 -0.017 0.000 0.713 182 V HN 0.430 nan 8.190 nan 0.000 0.465 183 E N 0.915 121.174 120.200 0.099 0.000 2.274 183 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 183 E C 0.634 177.324 176.600 0.151 0.000 0.996 183 E CA 0.455 56.961 56.400 0.177 0.000 0.840 183 E CB -0.080 29.796 29.700 0.294 0.000 0.772 183 E HN 0.574 nan 8.360 nan 0.000 0.491 184 N N 0.219 118.972 118.700 0.087 0.000 2.546 184 N HA 0.095 4.835 4.740 -0.000 0.000 0.286 184 N C 0.393 175.920 175.510 0.028 0.000 1.259 184 N CA 0.326 53.412 53.050 0.060 0.000 0.939 184 N CB 0.799 39.319 38.487 0.054 0.000 1.243 184 N HN 0.029 nan 8.380 nan 0.000 0.511 185 G N 1.172 109.980 108.800 0.013 0.000 2.449 185 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.304 185 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.304 185 G C 0.858 175.771 174.900 0.023 0.000 0.962 185 G CA 0.727 45.830 45.100 0.005 0.000 0.943 185 G HN 0.491 nan 8.290 nan 0.000 0.514 186 E N -1.589 118.631 120.200 0.035 0.000 2.166 186 E HA 0.196 4.546 4.350 -0.000 0.000 0.192 186 E C 1.036 177.679 176.600 0.072 0.000 0.967 186 E CA 1.142 57.572 56.400 0.052 0.000 0.840 186 E CB 0.383 30.120 29.700 0.062 0.000 0.795 186 E HN 0.714 nan 8.360 nan 0.000 0.470 187 V N -0.645 119.311 119.914 0.070 0.000 2.888 187 V HA 0.231 4.351 4.120 -0.000 0.000 0.309 187 V C 0.091 176.237 176.094 0.087 0.000 1.114 187 V CA -0.904 61.453 62.300 0.094 0.000 0.940 187 V CB 2.079 33.977 31.823 0.125 0.000 1.021 187 V HN -0.210 nan 8.190 nan 0.000 0.426 188 D N 1.978 122.453 120.400 0.124 0.000 2.104 188 D HA 0.159 4.799 4.640 -0.000 0.000 0.194 188 D C 0.757 177.150 176.300 0.155 0.000 0.994 188 D CA 2.555 56.649 54.000 0.155 0.000 0.830 188 D CB 0.265 41.199 40.800 0.223 0.000 0.959 188 D HN 1.098 nan 8.370 nan 0.000 0.452 189 A N -1.141 121.750 122.820 0.119 0.000 2.610 189 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 189 A C -1.604 175.944 177.584 -0.061 0.000 1.086 189 A CA -0.028 52.031 52.037 0.035 0.000 0.677 189 A CB 1.515 20.538 19.000 0.039 0.000 1.278 189 A HN 0.167 nan 8.150 nan 0.000 0.414 190 A N 0.123 122.870 122.820 -0.123 0.000 2.566 190 A HA 0.733 5.053 4.320 -0.000 0.000 0.292 190 A C -1.631 175.847 177.584 -0.177 0.000 1.112 190 A CA -0.503 51.446 52.037 -0.146 0.000 0.707 190 A CB 1.071 19.973 19.000 -0.163 0.000 1.302 190 A HN 0.916 nan 8.150 nan 0.000 0.409 191 L N 2.578 123.722 121.223 -0.132 0.000 2.270 191 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 191 L C 0.072 176.904 176.870 -0.063 0.000 1.059 191 L CA 0.331 55.120 54.840 -0.083 0.000 0.839 191 L CB -0.648 41.426 42.059 0.026 0.000 1.221 191 L HN 0.781 nan 8.230 nan 0.000 0.431 192 I N 0.446 120.958 120.570 -0.097 0.000 3.580 192 I HA 0.620 4.790 4.170 -0.000 0.000 0.296 192 I C -0.362 175.711 176.117 -0.074 0.000 1.146 192 I CA -1.125 60.098 61.300 -0.127 0.000 1.051 192 I CB 2.022 39.893 38.000 -0.215 0.000 1.364 192 I HN 0.230 nan 8.210 nan 0.000 0.482 193 N N 2.727 121.378 118.700 -0.082 0.000 2.399 193 N HA 0.174 4.914 4.740 -0.000 0.000 0.295 193 N C 0.594 176.078 175.510 -0.043 0.000 1.048 193 N CA -0.444 52.600 53.050 -0.010 0.000 0.886 193 N CB 1.427 39.943 38.487 0.048 0.000 1.185 193 N HN 0.805 nan 8.380 nan 0.000 0.487 194 N N 3.273 122.033 118.700 0.100 0.000 2.055 194 N HA -0.342 4.398 4.740 -0.000 0.000 0.200 194 N C 1.528 177.204 175.510 0.276 0.000 1.037 194 N CA 2.266 55.467 53.050 0.251 0.000 0.881 194 N CB -1.113 37.689 38.487 0.526 0.000 1.075 194 N HN 0.754 nan 8.380 nan 0.000 0.470 195 Y N -0.957 119.512 120.300 0.280 0.000 2.348 195 Y HA -0.170 4.380 4.550 -0.000 0.000 0.285 195 Y C 2.273 178.205 175.900 0.054 0.000 1.173 195 Y CA 0.976 59.139 58.100 0.106 0.000 1.263 195 Y CB -1.344 37.026 38.460 -0.150 0.000 0.974 195 Y HN 0.062 nan 8.280 nan 0.000 0.547 196 Y N -1.198 118.848 120.300 -0.424 0.000 2.181 196 Y HA -0.219 4.331 4.550 -0.000 0.000 0.288 196 Y C 2.415 178.317 175.900 0.003 0.000 1.146 196 Y CA 1.639 59.609 58.100 -0.218 0.000 1.164 196 Y CB -0.760 37.533 38.460 -0.278 0.000 0.982 196 Y HN 0.360 nan 8.280 nan 0.000 0.515 197 W N 0.166 121.499 121.300 0.055 0.000 2.407 197 W HA -0.174 4.486 4.660 -0.000 0.000 0.305 197 W C 2.441 178.982 176.519 0.036 0.000 1.196 197 W CA 1.953 59.312 57.345 0.024 0.000 1.311 197 W CB -0.575 28.796 29.460 -0.148 0.000 1.135 197 W HN 0.082 nan 8.180 nan 0.000 0.514 198 H N -0.230 118.953 119.070 0.189 0.000 2.457 198 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 198 H C 2.109 177.471 175.328 0.056 0.000 1.092 198 H CA 1.739 57.844 56.048 0.095 0.000 1.309 198 H CB -0.908 28.967 29.762 0.188 0.000 1.382 198 H HN 0.316 nan 8.280 nan 0.000 0.535 199 A N 0.581 123.485 122.820 0.140 0.000 1.930 199 A HA -0.067 4.252 4.320 -0.000 0.000 0.215 199 A C 2.340 179.974 177.584 0.082 0.000 1.176 199 A CA 0.375 52.486 52.037 0.123 0.000 0.632 199 A CB -0.845 18.184 19.000 0.048 0.000 0.819 199 A HN 0.400 nan 8.150 nan 0.000 0.445 200 F N 0.726 120.554 119.950 -0.203 0.000 2.060 200 F HA -0.117 4.410 4.527 -0.000 0.000 0.295 200 F C 2.711 178.299 175.800 -0.354 0.000 1.120 200 F CA 0.918 58.763 58.000 -0.258 0.000 1.205 200 F CB -0.139 38.675 39.000 -0.309 0.000 0.986 200 F HN 0.322 nan 8.300 nan 0.000 0.470 201 A N 0.775 123.241 122.820 -0.590 0.000 1.903 201 A HA -0.334 3.985 4.320 -0.000 0.000 0.219 201 A C 2.034 179.422 177.584 -0.327 0.000 1.191 201 A CA 2.248 53.849 52.037 -0.726 0.000 0.638 201 A CB -1.049 17.194 19.000 -1.261 0.000 0.823 201 A HN 0.509 nan 8.150 nan 0.000 0.451 202 R N -0.377 120.018 120.500 -0.175 0.000 2.091 202 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 202 R C 2.219 178.479 176.300 -0.066 0.000 1.136 202 R CA 2.082 58.131 56.100 -0.086 0.000 0.959 202 R CB -0.316 29.978 30.300 -0.010 0.000 0.856 202 R HN 0.741 nan 8.270 nan 0.000 0.437 203 E N -0.366 119.821 120.200 -0.023 0.000 2.072 203 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 203 E C 0.794 177.385 176.600 -0.015 0.000 0.982 203 E CA 0.817 57.220 56.400 0.005 0.000 0.803 203 E CB 0.277 30.012 29.700 0.058 0.000 0.755 203 E HN 0.058 nan 8.360 nan 0.000 0.453 204 K N 0.321 120.695 120.400 -0.044 0.000 2.476 204 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 204 K C -0.048 176.463 176.600 -0.148 0.000 1.025 204 K CA 0.629 56.859 56.287 -0.094 0.000 1.138 204 K CB 0.461 32.864 32.500 -0.163 0.000 0.860 204 K HN 0.274 nan 8.250 nan 0.000 0.515 205 G N 1.183 109.904 108.800 -0.133 0.000 3.379 205 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.653 205 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.653 205 G C 0.674 175.477 174.900 -0.161 0.000 0.872 205 G CA 0.104 45.131 45.100 -0.121 0.000 0.754 205 G HN 0.087 nan 8.290 nan 0.000 0.467 206 V N 2.597 122.429 119.914 -0.137 0.000 2.453 206 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 206 V C 2.639 178.691 176.094 -0.070 0.000 1.068 206 V CA 3.062 65.296 62.300 -0.110 0.000 1.070 206 V CB -0.085 31.738 31.823 -0.001 0.000 0.664 206 V HN 0.815 nan 8.190 nan 0.000 0.461 207 Q N -0.097 119.664 119.800 -0.065 0.000 2.291 207 Q HA -0.089 4.250 4.340 -0.000 0.000 0.205 207 Q C 1.549 177.489 176.000 -0.099 0.000 0.970 207 Q CA 1.555 57.326 55.803 -0.054 0.000 0.876 207 Q CB -0.549 28.166 28.738 -0.038 0.000 0.935 207 Q HN 0.825 nan 8.270 nan 0.000 0.455 208 N N -0.154 118.457 118.700 -0.148 0.000 2.314 208 N HA 0.101 4.840 4.740 -0.000 0.000 0.200 208 N C -0.650 174.656 175.510 -0.338 0.000 1.135 208 N CA -0.252 52.675 53.050 -0.205 0.000 0.835 208 N CB 0.907 39.295 38.487 -0.164 0.000 0.989 208 N HN -0.125 nan 8.380 nan 0.000 0.478 209 V N 0.749 120.467 119.914 -0.328 0.000 2.581 209 V HA 0.135 4.255 4.120 -0.000 0.000 0.303 209 V C 0.519 176.450 176.094 -0.272 0.000 1.041 209 V CA -0.720 61.347 62.300 -0.387 0.000 0.907 209 V CB 1.732 33.335 31.823 -0.367 0.000 0.994 209 V HN 0.312 nan 8.190 nan 0.000 0.442 210 H N 0.794 119.834 119.070 -0.051 0.000 2.544 210 H HA 0.138 4.694 4.556 -0.000 0.000 0.269 210 H C 0.771 176.073 175.328 -0.044 0.000 0.970 210 H CA 0.342 56.377 56.048 -0.023 0.000 1.219 210 H CB 0.563 30.320 29.762 -0.008 0.000 1.421 210 H HN 0.513 nan 8.280 nan 0.000 0.555 211 T N 2.054 116.657 114.554 0.082 0.000 2.918 211 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 211 T C 0.635 175.185 174.700 -0.250 0.000 1.001 211 T CA -0.578 61.490 62.100 -0.053 0.000 1.041 211 T CB 1.836 70.767 68.868 0.106 0.000 1.028 211 T HN 0.101 nan 8.240 nan 0.000 0.511 212 R N 0.718 120.730 120.500 -0.815 0.000 2.846 212 R HA 0.613 4.953 4.340 -0.000 0.000 0.263 212 R C -1.315 174.308 176.300 -1.127 0.000 1.080 212 R CA -0.794 54.636 56.100 -1.117 0.000 0.961 212 R CB 1.108 30.930 30.300 -0.797 0.000 1.231 212 R HN 0.477 nan 8.270 nan 0.000 0.465 213 L N 0.924 121.643 121.223 -0.840 0.000 2.354 213 L HA 0.512 4.852 4.340 -0.000 0.000 0.269 213 L C 0.027 176.803 176.870 -0.157 0.000 1.005 213 L CA -0.869 53.664 54.840 -0.511 0.000 0.819 213 L CB 1.977 43.688 42.059 -0.581 0.000 1.311 213 L HN 0.493 nan 8.230 nan 0.000 0.423 214 N N 1.504 120.086 118.700 -0.197 0.000 2.314 214 N HA 0.505 5.245 4.740 -0.000 0.000 0.304 214 N C -1.877 173.409 175.510 -0.372 0.000 1.073 214 N CA -0.342 52.663 53.050 -0.075 0.000 0.822 214 N CB 1.855 40.348 38.487 0.010 0.000 1.280 214 N HN 0.293 nan 8.380 nan 0.000 0.489 215 F N 2.157 122.140 119.950 0.056 0.000 2.499 215 F HA 0.209 4.736 4.527 -0.000 0.000 0.333 215 F C 1.444 177.273 175.800 0.049 0.000 1.138 215 F CA -0.916 57.112 58.000 0.047 0.000 0.945 215 F CB 1.595 40.622 39.000 0.046 0.000 1.181 215 F HN 0.307 nan 8.300 nan 0.000 0.435 216 V N 1.529 121.543 119.914 0.168 0.000 2.358 216 V HA 0.014 4.134 4.120 -0.000 0.000 0.246 216 V C 1.284 177.490 176.094 0.187 0.000 1.047 216 V CA 0.870 63.254 62.300 0.141 0.000 1.035 216 V CB -0.864 31.006 31.823 0.079 0.000 0.658 216 V HN 0.943 nan 8.190 nan 0.000 0.452 217 R N -1.612 118.971 120.500 0.139 0.000 3.840 217 R HA -0.269 4.071 4.340 -0.000 0.000 0.475 217 R C 0.714 177.067 176.300 0.088 0.000 0.241 217 R CA 0.893 57.023 56.100 0.049 0.000 1.492 217 R CB -1.803 28.460 30.300 -0.061 0.000 1.021 217 R HN 0.697 nan 8.270 nan 0.000 0.556 218 H N 1.891 120.965 119.070 0.006 0.000 2.822 218 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 218 H C 0.152 175.472 175.328 -0.013 0.000 1.151 218 H CA 1.364 57.409 56.048 -0.005 0.000 1.151 218 H CB -0.791 28.966 29.762 -0.007 0.000 1.343 218 H HN 0.540 nan 8.280 nan 0.000 0.382 219 R N -1.783 118.742 120.500 0.042 0.000 3.951 219 R HA -0.180 4.160 4.340 -0.000 0.000 0.352 219 R C 0.048 176.354 176.300 0.010 0.000 1.178 219 R CA 1.248 57.359 56.100 0.018 0.000 0.949 219 R CB -2.182 28.127 30.300 0.016 0.000 1.452 219 R HN 0.605 nan 8.270 nan 0.000 0.540 220 D N 0.740 121.153 120.400 0.022 0.000 2.399 220 D HA 0.133 4.773 4.640 -0.000 0.000 0.241 220 D C -1.095 175.171 176.300 -0.056 0.000 1.133 220 D CA -1.428 52.562 54.000 -0.017 0.000 0.890 220 D CB 0.880 41.678 40.800 -0.002 0.000 1.201 220 D HN -0.132 nan 8.370 nan 0.000 0.432 221 P HA -0.052 nan 4.420 nan 0.000 0.218 221 P C 1.095 178.310 177.300 -0.141 0.000 1.146 221 P CA 1.174 64.182 63.100 -0.153 0.000 0.813 221 P CB 0.119 31.666 31.700 -0.255 0.000 0.778 222 G N -0.486 108.244 108.800 -0.116 0.000 2.598 222 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 222 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 222 G C 1.194 176.084 174.900 -0.017 0.000 1.131 222 G CA 0.558 45.622 45.100 -0.061 0.000 0.785 222 G HN 0.355 nan 8.290 nan 0.000 0.539 223 A N -0.056 122.758 122.820 -0.010 0.000 2.462 223 A HA 0.544 4.864 4.320 -0.000 0.000 0.261 223 A C 0.618 178.192 177.584 -0.016 0.000 1.323 223 A CA -0.557 51.491 52.037 0.018 0.000 0.913 223 A CB -0.145 18.873 19.000 0.031 0.000 1.028 223 A HN 0.301 nan 8.150 nan 0.000 0.511 224 L N 0.968 122.170 121.223 -0.036 0.000 2.513 224 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 224 L C -0.419 176.401 176.870 -0.085 0.000 1.187 224 L CA 0.729 55.536 54.840 -0.054 0.000 0.895 224 L CB 0.718 42.744 42.059 -0.056 0.000 1.147 224 L HN 0.073 nan 8.230 nan 0.000 0.483 225 V N 4.256 124.081 119.914 -0.148 0.000 2.495 225 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 225 V C 0.135 175.952 176.094 -0.462 0.000 1.031 225 V CA -0.326 61.784 62.300 -0.318 0.000 0.871 225 V CB 1.879 33.434 31.823 -0.448 0.000 0.988 225 V HN 0.920 nan 8.190 nan 0.000 0.432 226 T N 1.990 116.301 114.554 -0.405 0.000 2.859 226 T HA 0.738 5.088 4.350 -0.000 0.000 0.281 226 T C -0.904 173.532 174.700 -0.440 0.000 1.005 226 T CA -0.493 61.423 62.100 -0.307 0.000 1.025 226 T CB 1.029 69.838 68.868 -0.097 0.000 0.977 226 T HN 0.343 nan 8.240 nan 0.000 0.458 227 Y N 0.461 120.751 120.300 -0.017 0.000 2.487 227 Y HA 0.612 5.161 4.550 -0.000 0.000 0.337 227 Y C 0.757 176.617 175.900 -0.068 0.000 1.076 227 Y CA -1.032 57.054 58.100 -0.024 0.000 1.115 227 Y CB 2.051 40.511 38.460 0.001 0.000 1.235 227 Y HN 0.690 nan 8.280 nan 0.000 0.468 228 S N 0.335 116.099 115.700 0.107 0.000 2.549 228 S HA 0.841 5.311 4.470 -0.000 0.000 0.297 228 S C -0.013 174.594 174.600 0.011 0.000 1.115 228 S CA -0.618 57.570 58.200 -0.020 0.000 1.059 228 S CB 1.526 64.689 63.200 -0.061 0.000 1.046 228 S HN 0.943 nan 8.310 nan 0.000 0.506 229 G N -0.007 108.753 108.800 -0.068 0.000 2.727 229 G HA2 0.823 4.783 3.960 -0.000 0.000 0.289 229 G HA3 0.823 4.783 3.960 -0.000 0.000 0.289 229 G C -1.674 173.223 174.900 -0.006 0.000 1.418 229 G CA -0.445 44.650 45.100 -0.008 0.000 0.818 229 G HN 0.981 nan 8.290 nan 0.000 0.486 230 A N -1.533 121.326 122.820 0.066 0.000 2.609 230 A HA 1.093 5.413 4.320 -0.000 0.000 0.291 230 A C -0.591 177.070 177.584 0.128 0.000 1.096 230 A CA 0.080 52.150 52.037 0.056 0.000 0.684 230 A CB 1.445 20.456 19.000 0.019 0.000 1.282 230 A HN 2.562 nan 8.150 nan 0.000 0.412 231 A N -0.509 122.397 122.820 0.143 0.000 2.586 231 A HA 0.663 4.983 4.320 -0.000 0.000 0.291 231 A C -1.492 176.190 177.584 0.164 0.000 1.062 231 A CA -0.314 51.831 52.037 0.180 0.000 0.666 231 A CB 0.585 19.744 19.000 0.264 0.000 1.281 231 A HN 1.681 nan 8.150 nan 0.000 0.421 232 V N 1.461 121.451 119.914 0.126 0.000 2.472 232 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 232 V C -0.005 176.142 176.094 0.088 0.000 1.037 232 V CA -0.444 61.915 62.300 0.098 0.000 0.908 232 V CB 1.362 33.227 31.823 0.071 0.000 0.985 232 V HN 0.692 nan 8.190 nan 0.000 0.454 233 L N 4.176 125.434 121.223 0.058 0.000 2.326 233 L HA 0.390 4.729 4.340 -0.000 0.000 0.278 233 L C 1.444 178.326 176.870 0.020 0.000 1.092 233 L CA -0.408 54.451 54.840 0.032 0.000 0.810 233 L CB 0.708 42.757 42.059 -0.017 0.000 1.153 233 L HN 0.659 nan 8.230 nan 0.000 0.439 234 K N 0.851 121.265 120.400 0.023 0.000 2.442 234 K HA -0.118 4.202 4.320 -0.000 0.000 0.199 234 K C 1.591 178.194 176.600 0.006 0.000 1.044 234 K CA 1.355 57.652 56.287 0.017 0.000 0.941 234 K CB 0.050 32.562 32.500 0.020 0.000 0.759 234 K HN 0.745 nan 8.250 nan 0.000 0.472 235 S N -0.537 115.160 115.700 -0.006 0.000 2.575 235 S HA 0.051 4.521 4.470 -0.000 0.000 0.215 235 S C 0.637 175.225 174.600 -0.019 0.000 0.966 235 S CA -0.560 57.632 58.200 -0.014 0.000 0.911 235 S CB 0.361 63.547 63.200 -0.023 0.000 0.780 235 S HN 0.019 nan 8.310 nan 0.000 0.514 236 S N 1.213 116.904 115.700 -0.015 0.000 2.562 236 S HA 0.183 4.652 4.470 -0.000 0.000 0.281 236 S C 0.929 175.526 174.600 -0.006 0.000 1.333 236 S CA -0.393 57.797 58.200 -0.016 0.000 1.052 236 S CB 0.566 63.764 63.200 -0.004 0.000 0.884 236 S HN 0.472 nan 8.310 nan 0.000 0.506 237 Q N 2.636 122.431 119.800 -0.007 0.000 2.319 237 Q HA 0.162 4.501 4.340 -0.000 0.000 0.209 237 Q C -0.348 175.654 176.000 0.004 0.000 0.884 237 Q CA 0.342 56.144 55.803 -0.001 0.000 0.938 237 Q CB 0.026 28.762 28.738 -0.003 0.000 1.098 237 Q HN 0.675 nan 8.270 nan 0.000 0.517 238 N N 0.273 118.977 118.700 0.006 0.000 2.660 238 N HA 0.153 4.893 4.740 -0.000 0.000 0.316 238 N C 0.403 175.929 175.510 0.026 0.000 1.774 238 N CA -0.104 52.956 53.050 0.016 0.000 0.946 238 N CB 0.874 39.369 38.487 0.013 0.000 1.322 238 N HN -0.063 nan 8.380 nan 0.000 0.492 239 K N 0.084 120.499 120.400 0.026 0.000 2.097 239 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 239 K C 0.560 177.187 176.600 0.045 0.000 1.050 239 K CA 1.023 57.330 56.287 0.033 0.000 0.938 239 K CB 0.180 32.696 32.500 0.026 0.000 0.718 239 K HN 0.276 nan 8.250 nan 0.000 0.442 240 D N 0.876 121.303 120.400 0.044 0.000 2.144 240 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 240 D C 1.820 178.168 176.300 0.080 0.000 0.978 240 D CA 1.034 55.067 54.000 0.054 0.000 0.833 240 D CB 0.060 40.887 40.800 0.045 0.000 0.961 240 D HN 0.216 nan 8.370 nan 0.000 0.470 241 E N 0.757 121.007 120.200 0.083 0.000 2.072 241 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 241 E C 2.126 178.803 176.600 0.130 0.000 0.982 241 E CA 0.699 57.174 56.400 0.125 0.000 0.803 241 E CB -0.130 29.629 29.700 0.098 0.000 0.755 241 E HN 0.180 nan 8.360 nan 0.000 0.453 242 A N 1.968 124.840 122.820 0.088 0.000 1.898 242 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 242 A C 2.067 179.710 177.584 0.099 0.000 1.181 242 A CA 1.369 53.462 52.037 0.093 0.000 0.620 242 A CB -0.288 18.751 19.000 0.065 0.000 0.819 242 A HN 0.068 nan 8.150 nan 0.000 0.442 243 K N -0.542 119.906 120.400 0.081 0.000 2.217 243 K HA -0.059 4.260 4.320 -0.000 0.000 0.202 243 K C 2.066 178.715 176.600 0.082 0.000 1.051 243 K CA 1.193 57.519 56.287 0.066 0.000 0.952 243 K CB -0.065 32.469 32.500 0.055 0.000 0.736 243 K HN 0.416 nan 8.250 nan 0.000 0.453 244 K N 0.197 120.673 120.400 0.126 0.000 2.057 244 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 244 K C 1.934 178.651 176.600 0.194 0.000 1.050 244 K CA 1.028 57.430 56.287 0.192 0.000 0.935 244 K CB -0.090 32.568 32.500 0.264 0.000 0.715 244 K HN -0.004 nan 8.250 nan 0.000 0.439 245 F N 1.209 121.059 119.950 -0.166 0.000 2.102 245 F HA -0.177 4.349 4.527 -0.000 0.000 0.298 245 F C 1.795 177.477 175.800 -0.196 0.000 1.105 245 F CA 1.048 58.736 58.000 -0.520 0.000 1.239 245 F CB -0.523 38.081 39.000 -0.659 0.000 0.991 245 F HN -0.243 nan 8.300 nan 0.000 0.474 246 V N 0.615 120.392 119.914 -0.228 0.000 2.343 246 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 246 V C 2.772 178.759 176.094 -0.178 0.000 1.051 246 V CA 1.783 63.915 62.300 -0.280 0.000 1.036 246 V CB -1.732 30.028 31.823 -0.104 0.000 0.654 246 V HN 0.452 nan 8.190 nan 0.000 0.451 247 A N -0.698 122.092 122.820 -0.050 0.000 2.019 247 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 247 A C 2.067 179.658 177.584 0.010 0.000 1.164 247 A CA 1.788 53.823 52.037 -0.002 0.000 0.644 247 A CB -0.653 18.381 19.000 0.057 0.000 0.805 247 A HN 0.552 nan 8.150 nan 0.000 0.449 248 F N 0.358 120.233 119.950 -0.125 0.000 2.206 248 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 248 F C 1.796 177.496 175.800 -0.166 0.000 1.090 248 F CA 1.313 59.267 58.000 -0.077 0.000 1.323 248 F CB -0.209 38.799 39.000 0.014 0.000 1.028 248 F HN 0.133 nan 8.300 nan 0.000 0.492 249 L N -0.115 120.834 121.223 -0.456 0.000 2.056 249 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 249 L C 2.573 179.247 176.870 -0.325 0.000 1.078 249 L CA 1.198 55.738 54.840 -0.500 0.000 0.749 249 L CB -1.042 40.679 42.059 -0.564 0.000 0.901 249 L HN 0.207 nan 8.230 nan 0.000 0.433 250 A N -0.104 122.581 122.820 -0.225 0.000 2.238 250 A HA 0.216 4.536 4.320 -0.000 0.000 0.208 250 A C 1.270 178.783 177.584 -0.118 0.000 1.177 250 A CA 0.570 52.528 52.037 -0.131 0.000 0.804 250 A CB -0.756 18.196 19.000 -0.079 0.000 0.823 250 A HN 0.340 nan 8.150 nan 0.000 0.482 251 G N -1.211 107.484 108.800 -0.175 0.000 2.562 251 G HA2 0.326 4.285 3.960 -0.000 0.000 0.275 251 G HA3 0.326 4.285 3.960 -0.000 0.000 0.275 251 G C 0.720 175.537 174.900 -0.139 0.000 1.196 251 G CA -0.008 45.014 45.100 -0.129 0.000 0.908 251 G HN 0.287 nan 8.290 nan 0.000 0.524 252 K N -0.420 119.942 120.400 -0.064 0.000 2.032 252 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 252 K C 2.351 178.909 176.600 -0.069 0.000 1.048 252 K CA 2.145 58.412 56.287 -0.033 0.000 0.927 252 K CB -0.082 32.423 32.500 0.009 0.000 0.712 252 K HN 0.739 nan 8.250 nan 0.000 0.441 253 E N -1.320 118.828 120.200 -0.088 0.000 2.299 253 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 253 E C 1.902 178.367 176.600 -0.225 0.000 0.998 253 E CA 0.822 57.183 56.400 -0.066 0.000 0.851 253 E CB -0.112 29.625 29.700 0.061 0.000 0.795 253 E HN 0.346 nan 8.360 nan 0.000 0.492 254 G N 1.125 109.546 108.800 -0.632 0.000 2.408 254 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 254 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 254 G C 1.603 176.257 174.900 -0.409 0.000 1.150 254 G CA 0.549 45.002 45.100 -1.078 0.000 0.776 254 G HN 0.204 nan 8.290 nan 0.000 0.542 255 Q N -0.414 119.228 119.800 -0.264 0.000 2.311 255 Q HA 0.073 4.412 4.340 -0.000 0.000 0.203 255 Q C 2.779 178.749 176.000 -0.051 0.000 0.954 255 Q CA 0.114 55.845 55.803 -0.120 0.000 0.885 255 Q CB 0.036 28.723 28.738 -0.085 0.000 0.963 255 Q HN 0.287 nan 8.270 nan 0.000 0.471 256 R N 0.439 120.912 120.500 -0.046 0.000 2.066 256 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 256 R C 2.173 178.490 176.300 0.029 0.000 1.131 256 R CA 1.186 57.288 56.100 0.002 0.000 0.955 256 R CB -0.625 29.681 30.300 0.009 0.000 0.851 256 R HN 0.189 nan 8.270 nan 0.000 0.432 257 A N 1.561 124.401 122.820 0.033 0.000 1.908 257 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 257 A C 2.203 179.843 177.584 0.093 0.000 1.181 257 A CA 1.334 53.423 52.037 0.087 0.000 0.627 257 A CB -0.515 18.577 19.000 0.154 0.000 0.818 257 A HN 0.237 nan 8.150 nan 0.000 0.445 258 L N 0.306 121.569 121.223 0.066 0.000 2.005 258 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 258 L C 2.555 179.474 176.870 0.083 0.000 1.072 258 L CA 2.886 57.772 54.840 0.077 0.000 0.744 258 L CB -1.008 41.083 42.059 0.053 0.000 0.895 258 L HN 0.494 nan 8.230 nan 0.000 0.433 259 T N -2.835 111.761 114.554 0.070 0.000 3.163 259 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 259 T C 1.471 176.297 174.700 0.210 0.000 1.156 259 T CA 0.583 62.754 62.100 0.118 0.000 1.072 259 T CB -0.579 68.330 68.868 0.069 0.000 0.937 259 T HN 0.385 nan 8.240 nan 0.000 0.528 260 A N 0.372 123.280 122.820 0.146 0.000 2.195 260 A HA 0.530 4.850 4.320 -0.000 0.000 0.210 260 A C 1.908 179.569 177.584 0.129 0.000 1.165 260 A CA 0.293 52.388 52.037 0.095 0.000 0.806 260 A CB 0.244 19.281 19.000 0.063 0.000 0.847 260 A HN 0.484 nan 8.150 nan 0.000 0.482 261 V N -1.696 118.357 119.914 0.232 0.000 3.380 261 V HA 0.263 4.382 4.120 -0.000 0.000 0.277 261 V C 0.257 176.531 176.094 0.301 0.000 1.590 261 V CA 0.129 62.577 62.300 0.247 0.000 1.019 261 V CB 0.198 32.111 31.823 0.151 0.000 0.828 261 V HN 0.387 nan 8.190 nan 0.000 0.427 262 R N 1.794 122.413 120.500 0.199 0.000 2.480 262 R HA 0.724 5.064 4.340 -0.000 0.000 0.306 262 R C -0.143 175.831 176.300 -0.543 0.000 0.958 262 R CA 0.133 56.147 56.100 -0.143 0.000 0.861 262 R CB 1.621 31.846 30.300 -0.125 0.000 1.171 262 R HN 0.161 nan 8.270 nan 0.000 0.445 263 A N 4.548 126.728 122.820 -1.067 0.000 3.077 263 A HA 0.232 4.552 4.320 -0.000 0.000 0.255 263 A C -0.550 176.688 177.584 -0.577 0.000 1.728 263 A CA -0.096 51.163 52.037 -1.297 0.000 1.383 263 A CB -0.492 17.712 19.000 -1.327 0.000 1.097 263 A HN 0.754 nan 8.150 nan 0.000 0.634 264 E N -0.024 119.929 120.200 -0.410 0.000 2.256 264 E HA 0.402 4.751 4.350 -0.000 0.000 0.267 264 E C -1.448 175.059 176.600 -0.155 0.000 0.892 264 E CA -0.817 55.472 56.400 -0.186 0.000 0.775 264 E CB 1.361 30.981 29.700 -0.133 0.000 1.207 264 E HN 0.526 nan 8.360 nan 0.000 0.420 265 Y N 1.875 122.141 120.300 -0.057 0.000 2.537 265 Y HA 0.155 4.705 4.550 -0.000 0.000 0.339 265 Y C -2.033 173.867 175.900 -0.000 0.000 1.066 265 Y CA -2.223 55.862 58.100 -0.024 0.000 1.357 265 Y CB -0.312 38.144 38.460 -0.006 0.000 1.175 265 Y HN 0.277 nan 8.280 nan 0.000 0.525 266 P HA 0.126 nan 4.420 nan 0.000 0.272 266 P C 0.271 177.623 177.300 0.086 0.000 1.230 266 P CA -0.160 62.981 63.100 0.069 0.000 0.788 266 P CB 0.975 32.690 31.700 0.026 0.000 0.949 267 L N -0.381 120.877 121.223 0.059 0.000 2.638 267 L HA 0.192 4.531 4.340 -0.000 0.000 0.232 267 L C 0.979 177.844 176.870 -0.007 0.000 1.099 267 L CA 0.169 55.034 54.840 0.043 0.000 0.883 267 L CB -0.170 41.919 42.059 0.049 0.000 1.136 267 L HN 0.424 nan 8.230 nan 0.000 0.492 268 N N 2.467 121.156 118.700 -0.017 0.000 2.411 268 N HA 0.086 4.826 4.740 -0.000 0.000 0.259 268 N C -1.634 173.821 175.510 -0.092 0.000 1.103 268 N CA -1.322 51.702 53.050 -0.043 0.000 0.954 268 N CB 1.670 40.148 38.487 -0.015 0.000 1.085 268 N HN -0.050 nan 8.380 nan 0.000 0.485 269 P HA -0.126 nan 4.420 nan 0.000 0.221 269 P C 0.021 177.128 177.300 -0.320 0.000 1.145 269 P CA 1.264 64.188 63.100 -0.292 0.000 0.795 269 P CB 0.085 31.547 31.700 -0.398 0.000 0.775 270 H N -0.476 118.592 119.070 -0.004 0.000 2.704 270 H HA 0.326 4.882 4.556 -0.000 0.000 0.315 270 H C 0.089 175.413 175.328 -0.007 0.000 1.117 270 H CA -0.166 55.879 56.048 -0.005 0.000 1.129 270 H CB -0.170 29.587 29.762 -0.009 0.000 1.439 270 H HN 0.011 nan 8.280 nan 0.000 0.528 271 V N 1.232 121.174 119.914 0.047 0.000 2.638 271 V HA 0.235 4.355 4.120 -0.000 0.000 0.306 271 V C 0.034 176.141 176.094 0.021 0.000 1.052 271 V CA -0.916 61.404 62.300 0.033 0.000 0.885 271 V CB 2.810 34.642 31.823 0.015 0.000 0.999 271 V HN -0.055 nan 8.190 nan 0.000 0.424 272 V N 3.008 122.936 119.914 0.022 0.000 2.334 272 V HA 0.399 4.519 4.120 -0.000 0.000 0.281 272 V C 0.568 176.672 176.094 0.016 0.000 1.016 272 V CA -0.293 62.017 62.300 0.016 0.000 0.832 272 V CB 1.503 33.335 31.823 0.016 0.000 0.999 272 V HN 0.936 nan 8.190 nan 0.000 0.439 273 S N 3.349 119.059 115.700 0.016 0.000 2.576 273 S HA 0.064 4.534 4.470 -0.000 0.000 0.272 273 S C 1.493 176.115 174.600 0.036 0.000 1.352 273 S CA 0.419 58.645 58.200 0.043 0.000 1.021 273 S CB 0.960 64.176 63.200 0.027 0.000 0.887 273 S HN 1.035 nan 8.310 nan 0.000 0.542 274 T N 1.429 116.005 114.554 0.037 0.000 3.081 274 T HA 0.282 4.632 4.350 -0.000 0.000 0.250 274 T C 0.200 174.775 174.700 -0.208 0.000 1.100 274 T CA -0.018 62.018 62.100 -0.107 0.000 1.038 274 T CB -0.391 68.359 68.868 -0.195 0.000 0.962 274 T HN 0.373 nan 8.240 nan 0.000 0.516 275 F N 1.933 121.832 119.950 -0.086 0.000 2.399 275 F HA 0.454 4.981 4.527 -0.000 0.000 0.328 275 F C 0.707 176.447 175.800 -0.100 0.000 1.084 275 F CA -1.633 56.305 58.000 -0.104 0.000 1.053 275 F CB 0.703 39.559 39.000 -0.240 0.000 1.209 275 F HN -0.129 nan 8.300 nan 0.000 0.502 276 N N 3.675 122.482 118.700 0.178 0.000 2.744 276 N HA 0.163 4.902 4.740 -0.000 0.000 0.290 276 N C -1.101 174.458 175.510 0.081 0.000 1.206 276 N CA 0.271 53.405 53.050 0.140 0.000 1.119 276 N CB -0.263 38.353 38.487 0.215 0.000 1.449 276 N HN 0.383 nan 8.380 nan 0.000 0.514 277 L N 1.366 122.558 121.223 -0.051 0.000 2.341 277 L HA 0.358 4.698 4.340 -0.000 0.000 0.278 277 L C 0.851 177.683 176.870 -0.063 0.000 1.005 277 L CA -0.929 53.804 54.840 -0.179 0.000 0.818 277 L CB 1.680 43.421 42.059 -0.529 0.000 1.259 277 L HN 0.318 nan 8.230 nan 0.000 0.418 278 E N 2.870 123.071 120.200 0.002 0.000 2.345 278 E HA 0.417 4.767 4.350 -0.000 0.000 0.259 278 E C -2.513 174.140 176.600 0.088 0.000 1.117 278 E CA -2.118 54.294 56.400 0.020 0.000 0.913 278 E CB 0.050 29.733 29.700 -0.029 0.000 1.057 278 E HN 0.248 nan 8.360 nan 0.000 0.432 279 P HA -0.089 nan 4.420 nan 0.000 0.263 279 P C 0.376 177.724 177.300 0.081 0.000 1.175 279 P CA 0.357 63.492 63.100 0.059 0.000 0.761 279 P CB 0.359 32.068 31.700 0.015 0.000 0.794 280 I N 2.460 123.097 120.570 0.112 0.000 2.623 280 I HA -0.311 3.859 4.170 -0.000 0.000 0.261 280 I C 1.606 177.709 176.117 -0.023 0.000 1.204 280 I CA 1.413 62.740 61.300 0.044 0.000 1.444 280 I CB -0.003 38.046 38.000 0.083 0.000 1.094 280 I HN 0.383 nan 8.210 nan 0.000 0.451 281 A N 0.282 123.095 122.820 -0.011 0.000 1.970 281 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 281 A C 2.095 179.649 177.584 -0.049 0.000 1.170 281 A CA 0.744 52.765 52.037 -0.027 0.000 0.645 281 A CB -0.218 18.769 19.000 -0.021 0.000 0.816 281 A HN 0.236 nan 8.150 nan 0.000 0.447 282 K N 0.440 120.809 120.400 -0.052 0.000 2.280 282 K HA 0.018 4.337 4.320 -0.000 0.000 0.202 282 K C 1.587 178.122 176.600 -0.109 0.000 1.047 282 K CA 0.690 56.932 56.287 -0.075 0.000 0.942 282 K CB -0.666 31.794 32.500 -0.068 0.000 0.739 282 K HN 0.554 nan 8.250 nan 0.000 0.457 283 L N 0.760 121.909 121.223 -0.123 0.000 2.201 283 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 283 L C 0.101 176.921 176.870 -0.085 0.000 1.105 283 L CA 0.582 55.343 54.840 -0.132 0.000 0.775 283 L CB -0.588 41.354 42.059 -0.195 0.000 0.913 283 L HN 0.299 nan 8.230 nan 0.000 0.440 284 E N -0.732 119.419 120.200 -0.082 0.000 2.340 284 E HA -0.185 4.165 4.350 -0.000 0.000 0.240 284 E C 0.131 176.708 176.600 -0.039 0.000 1.154 284 E CA 0.094 56.453 56.400 -0.069 0.000 0.717 284 E CB -1.299 28.333 29.700 -0.114 0.000 1.250 284 E HN 0.495 nan 8.360 nan 0.000 0.386 285 A N 1.787 124.587 122.820 -0.033 0.000 2.440 285 A HA 0.422 4.742 4.320 -0.000 0.000 0.251 285 A C -1.546 176.039 177.584 0.003 0.000 1.089 285 A CA -0.957 51.070 52.037 -0.017 0.000 0.779 285 A CB 0.207 19.193 19.000 -0.023 0.000 1.022 285 A HN 0.095 nan 8.150 nan 0.000 0.492 286 P HA 0.049 nan 4.420 nan 0.000 0.271 286 P C -0.784 176.529 177.300 0.022 0.000 1.216 286 P CA -0.213 62.888 63.100 0.002 0.000 0.776 286 P CB 0.682 32.373 31.700 -0.015 0.000 0.881 287 Q N 2.168 121.981 119.800 0.021 0.000 2.323 287 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 287 Q C -0.853 175.165 176.000 0.029 0.000 1.022 287 Q CA -0.159 55.664 55.803 0.034 0.000 0.919 287 Q CB 0.470 29.221 28.738 0.020 0.000 1.220 287 Q HN 0.241 nan 8.270 nan 0.000 0.427 288 V N 2.992 122.934 119.914 0.046 0.000 2.540 288 V HA 0.306 4.426 4.120 -0.000 0.000 0.302 288 V C 0.457 176.583 176.094 0.053 0.000 1.035 288 V CA -0.862 61.460 62.300 0.036 0.000 0.873 288 V CB 1.677 33.514 31.823 0.024 0.000 0.992 288 V HN 0.868 nan 8.190 nan 0.000 0.428 289 S N 3.733 119.458 115.700 0.042 0.000 2.612 289 S HA 0.535 5.005 4.470 -0.000 0.000 0.253 289 S C 0.443 175.077 174.600 0.058 0.000 1.346 289 S CA 0.080 58.310 58.200 0.051 0.000 0.976 289 S CB 0.582 63.807 63.200 0.042 0.000 0.949 289 S HN 1.511 nan 8.310 nan 0.000 0.584 290 A N 0.929 123.787 122.820 0.064 0.000 2.401 290 A HA 0.502 4.822 4.320 -0.000 0.000 0.259 290 A C 0.648 178.256 177.584 0.041 0.000 1.103 290 A CA -0.551 51.519 52.037 0.055 0.000 0.789 290 A CB -0.520 18.515 19.000 0.058 0.000 1.035 290 A HN 0.808 nan 8.150 nan 0.000 0.491 291 T N 2.458 117.030 114.554 0.031 0.000 2.902 291 T HA 0.389 4.739 4.350 -0.000 0.000 0.301 291 T C 0.878 175.595 174.700 0.029 0.000 1.012 291 T CA 0.887 63.002 62.100 0.026 0.000 1.151 291 T CB 0.098 68.977 68.868 0.019 0.000 0.946 291 T HN 0.978 nan 8.240 nan 0.000 0.542 292 T N -0.444 114.130 114.554 0.034 0.000 2.938 292 T HA 0.412 4.762 4.350 -0.000 0.000 0.285 292 T C 1.547 176.269 174.700 0.036 0.000 1.028 292 T CA -0.931 61.190 62.100 0.035 0.000 1.005 292 T CB 0.895 69.786 68.868 0.037 0.000 1.157 292 T HN 0.140 nan 8.240 nan 0.000 0.550 293 V N 1.537 121.471 119.914 0.033 0.000 2.278 293 V HA -0.191 3.929 4.120 -0.000 0.000 0.251 293 V C 3.004 179.121 176.094 0.038 0.000 1.062 293 V CA 2.654 64.973 62.300 0.033 0.000 1.038 293 V CB -1.258 30.581 31.823 0.028 0.000 0.646 293 V HN 0.999 nan 8.190 nan 0.000 0.447 294 S N -1.033 114.689 115.700 0.038 0.000 2.383 294 S HA -0.182 4.288 4.470 -0.000 0.000 0.227 294 S C 1.925 176.572 174.600 0.079 0.000 1.026 294 S CA 1.348 59.572 58.200 0.042 0.000 0.981 294 S CB -0.239 62.974 63.200 0.022 0.000 0.818 294 S HN 0.686 nan 8.310 nan 0.000 0.472 295 E N 1.132 121.380 120.200 0.080 0.000 2.077 295 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 295 E C 2.118 178.770 176.600 0.086 0.000 0.989 295 E CA 0.981 57.444 56.400 0.106 0.000 0.800 295 E CB 0.001 29.741 29.700 0.066 0.000 0.746 295 E HN 0.378 nan 8.360 nan 0.000 0.452 296 K N 0.393 120.828 120.400 0.058 0.000 2.057 296 K HA -0.184 4.135 4.320 -0.000 0.000 0.206 296 K C 2.186 178.823 176.600 0.061 0.000 1.050 296 K CA 1.245 57.559 56.287 0.044 0.000 0.935 296 K CB -0.040 32.483 32.500 0.038 0.000 0.715 296 K HN -0.031 nan 8.250 nan 0.000 0.439 297 E N 0.770 121.013 120.200 0.071 0.000 2.085 297 E HA -0.240 4.109 4.350 -0.000 0.000 0.194 297 E C 1.793 178.465 176.600 0.121 0.000 0.994 297 E CA 1.603 58.047 56.400 0.075 0.000 0.801 297 E CB -0.181 29.553 29.700 0.056 0.000 0.743 297 E HN 0.420 nan 8.360 nan 0.000 0.453 298 H N -1.234 117.842 119.070 0.009 0.000 2.293 298 H HA -0.077 4.479 4.556 -0.000 0.000 0.300 298 H C 1.772 177.104 175.328 0.006 0.000 1.082 298 H CA 1.174 57.226 56.048 0.007 0.000 1.308 298 H CB -0.010 29.755 29.762 0.004 0.000 1.375 298 H HN 0.307 nan 8.280 nan 0.000 0.495 299 A N -0.326 122.502 122.820 0.013 0.000 2.066 299 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 299 A C 2.365 179.945 177.584 -0.008 0.000 1.157 299 A CA 1.442 53.431 52.037 -0.081 0.000 0.670 299 A CB -0.557 18.379 19.000 -0.107 0.000 0.804 299 A HN 0.481 nan 8.150 nan 0.000 0.453 300 T N -0.191 114.384 114.554 0.036 0.000 2.821 300 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 300 T C 1.973 176.705 174.700 0.053 0.000 1.046 300 T CA 1.119 63.248 62.100 0.047 0.000 1.139 300 T CB -0.160 68.739 68.868 0.051 0.000 0.871 300 T HN 0.336 nan 8.240 nan 0.000 0.454 301 R N 0.998 121.538 120.500 0.067 0.000 2.236 301 R HA 0.231 4.571 4.340 -0.000 0.000 0.208 301 R C 2.099 178.437 176.300 0.063 0.000 1.036 301 R CA 0.391 56.532 56.100 0.068 0.000 1.001 301 R CB -0.817 29.533 30.300 0.083 0.000 0.896 301 R HN 0.409 nan 8.270 nan 0.000 0.464 302 L N 0.044 121.297 121.223 0.051 0.000 2.395 302 L HA 0.027 4.367 4.340 -0.000 0.000 0.218 302 L C 2.045 178.934 176.870 0.031 0.000 1.130 302 L CA 0.456 55.314 54.840 0.030 0.000 0.826 302 L CB -0.175 41.873 42.059 -0.019 0.000 0.941 302 L HN 0.090 nan 8.230 nan 0.000 0.451 303 L N -0.650 120.599 121.223 0.043 0.000 2.102 303 L HA -0.099 4.241 4.340 -0.000 0.000 0.202 303 L C 2.417 179.322 176.870 0.059 0.000 1.076 303 L CA 1.009 55.891 54.840 0.069 0.000 0.761 303 L CB -0.158 41.960 42.059 0.099 0.000 0.921 303 L HN 0.241 nan 8.230 nan 0.000 0.444 304 E N -0.193 120.037 120.200 0.050 0.000 2.072 304 E HA -0.300 4.050 4.350 -0.000 0.000 0.191 304 E C 2.008 178.627 176.600 0.031 0.000 0.985 304 E CA 1.016 57.440 56.400 0.039 0.000 0.801 304 E CB -0.146 29.576 29.700 0.036 0.000 0.750 304 E HN 0.449 nan 8.360 nan 0.000 0.452 305 Q N 0.861 120.682 119.800 0.034 0.000 2.124 305 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 305 Q C 1.776 177.789 176.000 0.021 0.000 0.977 305 Q CA 1.502 57.322 55.803 0.028 0.000 0.850 305 Q CB -0.073 28.686 28.738 0.036 0.000 0.901 305 Q HN 0.252 nan 8.270 nan 0.000 0.429 306 A N -0.295 122.538 122.820 0.022 0.000 2.275 306 A HA 0.348 4.668 4.320 -0.000 0.000 0.212 306 A C 1.090 178.679 177.584 0.009 0.000 1.201 306 A CA 0.577 52.621 52.037 0.011 0.000 0.843 306 A CB -0.269 18.737 19.000 0.009 0.000 0.873 306 A HN 0.579 nan 8.150 nan 0.000 0.492 307 G N -0.806 108.004 108.800 0.017 0.000 2.324 307 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.292 307 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.292 307 G C 0.366 175.281 174.900 0.025 0.000 1.079 307 G CA 0.625 45.733 45.100 0.014 0.000 1.026 307 G HN 0.393 nan 8.290 nan 0.000 0.506 308 M N -1.323 118.306 119.600 0.047 0.000 2.379 308 M HA 0.242 4.722 4.480 -0.000 0.000 0.268 308 M C 1.504 177.838 176.300 0.056 0.000 1.185 308 M CA 0.183 55.523 55.300 0.067 0.000 1.121 308 M CB 0.597 33.276 32.600 0.132 0.000 1.608 308 M HN 0.271 nan 8.290 nan 0.000 0.569 309 K N 0.000 120.432 120.400 0.054 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.314 56.287 0.045 0.000 0.838 309 K CB 0.000 32.531 32.500 0.051 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543