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 1t6l_1_A DATA FIRST_RESID 10 DATA SEQUENCE PPTLALRLKP YKTAIQQLRS VIRALKENTT VTFLPTPSLI LQTVRSHCVS DATA SEQUENCE KITFNSSCLY ITDKSFQPKT INNSTPLLGN FMYLTSSKDL TKFYVQDISD DATA SEQUENCE LSAKISMCAP DFNMEFSSAC VHGQDIVRES ENSAVHVDLD FGVVADLLKW DATA SEQUENCE IGPXXXXXXX XXXXXCPTGT VQILVHAGPP AIKFILTNGS ELEFTSNNRV DATA SEQUENCE SFHGVKNMRI NVQLKNFYQT LLNCAVTKLP CTLRIVTEHD TLLYVASRNG DATA SEQUENCE LFAVENFLTE E 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.317 177.300 0.028 0.000 1.155 10 P CA 0.000 63.103 63.100 0.005 0.000 0.800 10 P CB 0.000 31.704 31.700 0.007 0.000 0.726 11 P HA 0.329 nan 4.420 nan 0.000 0.266 11 P C -0.587 176.854 177.300 0.235 0.000 1.215 11 P CA 0.411 63.590 63.100 0.133 0.000 0.763 11 P CB 0.467 32.274 31.700 0.179 0.000 0.806 12 T N 4.235 118.840 114.554 0.085 0.000 2.792 12 T HA 0.424 4.775 4.350 0.002 0.000 0.280 12 T C -0.518 174.047 174.700 -0.226 0.000 0.990 12 T CA -0.431 61.674 62.100 0.007 0.000 0.960 12 T CB 0.705 69.538 68.868 -0.058 0.000 0.939 12 T HN 0.127 nan 8.240 nan 0.000 0.439 13 L N 3.972 124.950 121.223 -0.410 0.000 2.265 13 L HA 0.794 5.136 4.340 0.002 0.000 0.289 13 L C -0.297 176.370 176.870 -0.338 0.000 1.033 13 L CA -0.322 54.176 54.840 -0.570 0.000 0.814 13 L CB 0.298 41.745 42.059 -1.019 0.000 1.203 13 L HN 0.766 nan 8.230 nan 0.000 0.423 14 A N 5.452 128.134 122.820 -0.229 0.000 2.355 14 A HA 0.707 5.029 4.320 0.002 0.000 0.324 14 A C -1.175 176.288 177.584 -0.201 0.000 1.117 14 A CA -0.711 51.234 52.037 -0.154 0.000 0.785 14 A CB 0.988 19.970 19.000 -0.030 0.000 1.254 14 A HN 0.580 nan 8.150 nan 0.000 0.453 15 L N 1.950 122.986 121.223 -0.311 0.000 2.305 15 L HA 0.324 4.665 4.340 0.002 0.000 0.281 15 L C 0.601 177.428 176.870 -0.072 0.000 1.085 15 L CA 0.194 54.856 54.840 -0.296 0.000 0.813 15 L CB 0.760 42.438 42.059 -0.636 0.000 1.157 15 L HN 0.778 nan 8.230 nan 0.000 0.436 16 R N 2.924 123.431 120.500 0.012 0.000 2.296 16 R HA 0.070 4.412 4.340 0.002 0.000 0.323 16 R C 1.020 177.388 176.300 0.113 0.000 1.067 16 R CA -0.526 55.603 56.100 0.048 0.000 0.946 16 R CB 0.836 31.170 30.300 0.055 0.000 0.991 16 R HN 0.433 nan 8.270 nan 0.000 0.448 17 L N 4.282 125.564 121.223 0.097 0.000 2.012 17 L HA -0.237 4.105 4.340 0.002 0.000 0.210 17 L C 2.349 179.311 176.870 0.153 0.000 1.073 17 L CA 1.968 56.896 54.840 0.147 0.000 0.748 17 L CB -0.310 41.812 42.059 0.105 0.000 0.891 17 L HN 0.581 nan 8.230 nan 0.000 0.431 18 K N -0.602 119.858 120.400 0.100 0.000 1.985 18 K HA -0.128 4.193 4.320 0.002 0.000 0.210 18 K C -0.564 176.099 176.600 0.105 0.000 1.047 18 K CA 1.754 58.092 56.287 0.084 0.000 0.932 18 K CB -1.041 31.489 32.500 0.050 0.000 0.716 18 K HN 0.293 nan 8.250 nan 0.000 0.439 19 P HA -0.165 nan 4.420 nan 0.000 0.219 19 P C 1.250 178.672 177.300 0.204 0.000 1.150 19 P CA 1.207 64.394 63.100 0.144 0.000 0.814 19 P CB -0.157 31.631 31.700 0.147 0.000 0.787 20 Y N 2.150 122.527 120.300 0.129 0.000 2.145 20 Y HA -0.164 4.388 4.550 0.002 0.000 0.286 20 Y C 2.361 178.345 175.900 0.141 0.000 1.145 20 Y CA 1.987 60.177 58.100 0.150 0.000 1.148 20 Y CB -0.489 38.029 38.460 0.096 0.000 0.981 20 Y HN -0.203 nan 8.280 nan 0.000 0.507 21 K N -0.755 119.719 120.400 0.124 0.000 2.103 21 K HA -0.162 4.160 4.320 0.002 0.000 0.207 21 K C 1.981 178.557 176.600 -0.039 0.000 1.048 21 K CA 1.896 58.192 56.287 0.014 0.000 0.930 21 K CB -0.396 32.153 32.500 0.082 0.000 0.716 21 K HN 0.301 nan 8.250 nan 0.000 0.444 22 T N 1.094 115.656 114.554 0.014 0.000 2.708 22 T HA -0.167 4.184 4.350 0.002 0.000 0.266 22 T C 2.033 176.748 174.700 0.024 0.000 1.037 22 T CA 1.511 63.624 62.100 0.022 0.000 1.146 22 T CB -0.289 68.610 68.868 0.051 0.000 0.865 22 T HN 0.358 nan 8.240 nan 0.000 0.435 23 A N 0.899 123.750 122.820 0.052 0.000 1.877 23 A HA -0.037 4.285 4.320 0.002 0.000 0.216 23 A C 2.252 179.763 177.584 -0.123 0.000 1.186 23 A CA 1.301 53.407 52.037 0.115 0.000 0.620 23 A CB -0.777 18.395 19.000 0.286 0.000 0.822 23 A HN 0.428 nan 8.150 nan 0.000 0.443 24 I N -0.206 120.214 120.570 -0.251 0.000 2.394 24 I HA -0.229 3.942 4.170 0.002 0.000 0.251 24 I C 2.495 178.504 176.117 -0.180 0.000 1.136 24 I CA 1.794 62.921 61.300 -0.288 0.000 1.425 24 I CB -0.261 37.424 38.000 -0.525 0.000 1.079 24 I HN 0.581 nan 8.210 nan 0.000 0.425 25 Q N -0.198 119.523 119.800 -0.131 0.000 2.046 25 Q HA -0.255 4.087 4.340 0.002 0.000 0.200 25 Q C 2.187 178.150 176.000 -0.062 0.000 0.975 25 Q CA 1.582 57.337 55.803 -0.080 0.000 0.836 25 Q CB -0.170 28.537 28.738 -0.051 0.000 0.896 25 Q HN 0.575 nan 8.270 nan 0.000 0.428 26 Q N -0.034 119.739 119.800 -0.045 0.000 2.135 26 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 26 Q C 1.800 177.747 176.000 -0.088 0.000 0.981 26 Q CA 1.174 56.967 55.803 -0.017 0.000 0.856 26 Q CB 0.046 28.856 28.738 0.120 0.000 0.902 26 Q HN 0.414 nan 8.270 nan 0.000 0.425 27 L N -0.100 121.000 121.223 -0.205 0.000 2.592 27 L HA 0.051 4.393 4.340 0.002 0.000 0.227 27 L C 2.113 178.908 176.870 -0.125 0.000 1.127 27 L CA -0.082 54.601 54.840 -0.262 0.000 0.884 27 L CB -0.057 41.730 42.059 -0.453 0.000 1.065 27 L HN 0.112 nan 8.230 nan 0.000 0.457 28 R N 0.253 120.711 120.500 -0.070 0.000 2.096 28 R HA -0.211 4.130 4.340 0.002 0.000 0.240 28 R C 2.598 178.924 176.300 0.044 0.000 1.139 28 R CA 2.003 58.107 56.100 0.008 0.000 0.952 28 R CB -0.195 30.117 30.300 0.020 0.000 0.854 28 R HN 0.494 nan 8.270 nan 0.000 0.436 29 S N -0.336 115.365 115.700 0.001 0.000 2.382 29 S HA -0.099 4.372 4.470 0.002 0.000 0.228 29 S C 2.065 176.645 174.600 -0.033 0.000 1.027 29 S CA 1.450 59.642 58.200 -0.013 0.000 0.991 29 S CB -0.497 62.688 63.200 -0.025 0.000 0.823 29 S HN 0.120 nan 8.310 nan 0.000 0.469 30 V N 2.080 121.962 119.914 -0.053 0.000 2.358 30 V HA -0.100 4.022 4.120 0.002 0.000 0.246 30 V C 2.544 178.618 176.094 -0.033 0.000 1.047 30 V CA 1.436 63.699 62.300 -0.062 0.000 1.035 30 V CB -0.734 31.026 31.823 -0.105 0.000 0.658 30 V HN 0.444 nan 8.190 nan 0.000 0.452 31 I N -0.040 120.524 120.570 -0.009 0.000 2.394 31 I HA -0.125 4.046 4.170 0.002 0.000 0.251 31 I C 2.527 178.664 176.117 0.033 0.000 1.136 31 I CA 1.332 62.656 61.300 0.039 0.000 1.425 31 I CB -1.283 36.770 38.000 0.088 0.000 1.079 31 I HN 0.300 nan 8.210 nan 0.000 0.425 32 R N 0.565 121.064 120.500 -0.003 0.000 2.241 32 R HA -0.037 4.304 4.340 0.002 0.000 0.224 32 R C 1.698 177.930 176.300 -0.114 0.000 1.101 32 R CA 1.161 57.170 56.100 -0.152 0.000 0.995 32 R CB -0.102 30.095 30.300 -0.170 0.000 0.870 32 R HN 0.316 nan 8.270 nan 0.000 0.463 33 A N 0.413 123.198 122.820 -0.058 0.000 2.348 33 A HA 0.221 4.542 4.320 0.002 0.000 0.224 33 A C 0.647 178.217 177.584 -0.022 0.000 1.227 33 A CA -0.321 51.691 52.037 -0.042 0.000 0.885 33 A CB 0.217 19.197 19.000 -0.034 0.000 0.933 33 A HN 0.045 nan 8.150 nan 0.000 0.506 34 L N 0.494 121.709 121.223 -0.013 0.000 2.473 34 L HA 0.173 4.515 4.340 0.002 0.000 0.268 34 L C 0.521 177.395 176.870 0.008 0.000 1.215 34 L CA 0.003 54.848 54.840 0.009 0.000 0.823 34 L CB 0.363 42.440 42.059 0.030 0.000 1.099 34 L HN 0.140 nan 8.230 nan 0.000 0.483 35 K N 0.959 121.371 120.400 0.019 0.000 2.303 35 K HA 0.244 4.565 4.320 0.002 0.000 0.233 35 K C 0.602 177.217 176.600 0.024 0.000 1.046 35 K CA -0.699 55.597 56.287 0.016 0.000 0.895 35 K CB 1.166 33.676 32.500 0.016 0.000 1.220 35 K HN 0.455 nan 8.250 nan 0.000 0.470 36 E N 0.709 120.920 120.200 0.018 0.000 2.204 36 E HA -0.192 4.159 4.350 0.002 0.000 0.194 36 E C 1.021 177.638 176.600 0.028 0.000 0.989 36 E CA 1.375 57.788 56.400 0.021 0.000 0.824 36 E CB 0.066 29.773 29.700 0.013 0.000 0.756 36 E HN 0.502 nan 8.360 nan 0.000 0.477 37 N N -1.125 117.591 118.700 0.027 0.000 2.299 37 N HA -0.032 4.709 4.740 0.002 0.000 0.187 37 N C -0.090 175.444 175.510 0.041 0.000 1.099 37 N CA 0.052 53.121 53.050 0.031 0.000 0.867 37 N CB 0.258 38.758 38.487 0.022 0.000 0.974 37 N HN -0.233 nan 8.380 nan 0.000 0.477 38 T N 1.479 116.061 114.554 0.047 0.000 2.908 38 T HA 0.102 4.453 4.350 0.002 0.000 0.301 38 T C 0.263 175.007 174.700 0.073 0.000 1.019 38 T CA 0.393 62.528 62.100 0.058 0.000 1.152 38 T CB 0.252 69.159 68.868 0.064 0.000 0.966 38 T HN 0.485 nan 8.240 nan 0.000 0.540 39 T N 0.121 114.716 114.554 0.068 0.000 2.940 39 T HA 0.702 5.053 4.350 0.002 0.000 0.288 39 T C -0.473 174.267 174.700 0.068 0.000 1.033 39 T CA -0.901 61.241 62.100 0.071 0.000 1.033 39 T CB 1.394 70.294 68.868 0.053 0.000 1.079 39 T HN 0.266 nan 8.240 nan 0.000 0.496 40 V N 1.898 121.847 119.914 0.058 0.000 2.444 40 V HA 0.540 4.661 4.120 0.002 0.000 0.294 40 V C -0.111 175.872 176.094 -0.186 0.000 1.022 40 V CA -0.702 61.572 62.300 -0.044 0.000 0.850 40 V CB 1.748 33.604 31.823 0.055 0.000 0.992 40 V HN 1.147 nan 8.190 nan 0.000 0.426 41 T N 5.582 119.987 114.554 -0.249 0.000 2.792 41 T HA 0.653 5.005 4.350 0.002 0.000 0.280 41 T C -0.712 173.814 174.700 -0.291 0.000 0.990 41 T CA -0.093 61.905 62.100 -0.170 0.000 0.960 41 T CB 0.580 69.437 68.868 -0.018 0.000 0.939 41 T HN 0.311 nan 8.240 nan 0.000 0.439 42 F N 3.323 123.363 119.950 0.150 0.000 2.411 42 F HA 0.573 5.101 4.527 0.002 0.000 0.352 42 F C 0.099 176.029 175.800 0.216 0.000 1.123 42 F CA -1.038 57.052 58.000 0.151 0.000 1.044 42 F CB 0.878 40.001 39.000 0.204 0.000 1.135 42 F HN 0.173 nan 8.300 nan 0.000 0.461 43 L N 5.250 126.628 121.223 0.258 0.000 2.342 43 L HA 0.446 4.788 4.340 0.002 0.000 0.271 43 L C -1.609 175.316 176.870 0.091 0.000 1.008 43 L CA -1.957 53.006 54.840 0.206 0.000 0.818 43 L CB 2.393 44.528 42.059 0.127 0.000 1.296 43 L HN 0.314 nan 8.230 nan 0.000 0.427 44 P HA -0.058 nan 4.420 nan 0.000 0.239 44 P C 1.157 178.449 177.300 -0.013 0.000 1.184 44 P CA 0.584 63.698 63.100 0.024 0.000 0.760 44 P CB 0.075 31.862 31.700 0.145 0.000 0.884 45 T N 0.924 115.489 114.554 0.019 0.000 2.602 45 T HA -0.117 4.234 4.350 0.002 0.000 0.264 45 T C -1.073 173.623 174.700 -0.007 0.000 1.085 45 T CA 1.655 63.765 62.100 0.016 0.000 1.164 45 T CB -2.136 66.755 68.868 0.039 0.000 0.860 45 T HN 0.422 nan 8.240 nan 0.000 0.442 46 P HA 0.597 nan 4.420 nan 0.000 0.284 46 P C -0.850 176.467 177.300 0.027 0.000 1.258 46 P CA -0.239 62.843 63.100 -0.030 0.000 0.824 46 P CB 1.749 33.402 31.700 -0.078 0.000 1.038 47 S N 0.993 116.720 115.700 0.045 0.000 2.570 47 S HA 0.668 5.139 4.470 0.002 0.000 0.270 47 S C -1.817 172.844 174.600 0.101 0.000 1.149 47 S CA -0.772 57.486 58.200 0.097 0.000 0.837 47 S CB 0.809 64.070 63.200 0.101 0.000 1.124 47 S HN 0.480 nan 8.310 nan 0.000 0.465 48 L N 3.616 124.930 121.223 0.150 0.000 2.409 48 L HA 0.734 5.075 4.340 0.002 0.000 0.272 48 L C -1.950 175.049 176.870 0.215 0.000 0.980 48 L CA -0.727 54.157 54.840 0.074 0.000 0.826 48 L CB 1.292 43.321 42.059 -0.050 0.000 1.268 48 L HN 0.708 nan 8.230 nan 0.000 0.407 49 I N 5.361 125.982 120.570 0.086 0.000 2.466 49 I HA 0.409 4.580 4.170 0.002 0.000 0.289 49 I C -0.714 175.455 176.117 0.087 0.000 1.026 49 I CA -0.211 61.165 61.300 0.126 0.000 1.078 49 I CB 1.903 39.956 38.000 0.088 0.000 1.249 49 I HN 0.389 nan 8.210 nan 0.000 0.429 50 L N 5.922 127.227 121.223 0.136 0.000 2.295 50 L HA 0.658 4.999 4.340 0.002 0.000 0.285 50 L C -0.422 176.498 176.870 0.084 0.000 1.035 50 L CA -0.511 54.393 54.840 0.106 0.000 0.806 50 L CB 1.544 43.683 42.059 0.133 0.000 1.214 50 L HN 0.613 nan 8.230 nan 0.000 0.426 51 Q N 1.634 121.476 119.800 0.069 0.000 2.305 51 Q HA 0.555 4.897 4.340 0.002 0.000 0.271 51 Q C -1.598 174.435 176.000 0.055 0.000 1.046 51 Q CA -0.434 55.407 55.803 0.063 0.000 0.798 51 Q CB 2.770 31.538 28.738 0.051 0.000 1.286 51 Q HN 0.647 nan 8.270 nan 0.000 0.435 52 T N 2.010 116.597 114.554 0.055 0.000 2.916 52 T HA 0.448 4.799 4.350 0.002 0.000 0.298 52 T C -1.237 173.490 174.700 0.044 0.000 1.031 52 T CA -0.442 61.686 62.100 0.046 0.000 0.993 52 T CB 1.505 70.399 68.868 0.043 0.000 1.045 52 T HN 0.351 nan 8.240 nan 0.000 0.454 53 V N 4.304 124.236 119.914 0.030 0.000 2.370 53 V HA 0.576 4.697 4.120 0.002 0.000 0.283 53 V C 0.215 176.319 176.094 0.016 0.000 1.023 53 V CA -0.698 61.615 62.300 0.021 0.000 0.857 53 V CB 1.357 33.183 31.823 0.005 0.000 0.985 53 V HN 0.709 nan 8.190 nan 0.000 0.443 54 R N 2.260 122.772 120.500 0.021 0.000 2.960 54 R HA 0.571 4.912 4.340 0.002 0.000 0.249 54 R C 1.126 177.418 176.300 -0.014 0.000 1.192 54 R CA -0.638 55.470 56.100 0.013 0.000 1.035 54 R CB 1.363 31.684 30.300 0.036 0.000 1.234 54 R HN 0.680 nan 8.270 nan 0.000 0.493 55 S N 0.963 116.646 115.700 -0.028 0.000 2.418 55 S HA -0.218 4.253 4.470 0.002 0.000 0.377 55 S C 0.860 175.305 174.600 -0.257 0.000 1.036 55 S CA 1.283 59.403 58.200 -0.135 0.000 2.111 55 S CB -0.438 62.733 63.200 -0.049 0.000 1.602 55 S HN 0.555 nan 8.310 nan 0.000 0.453 56 H N -0.376 118.731 119.070 0.062 0.000 2.638 56 H HA 0.480 5.037 4.556 0.002 0.000 0.293 56 H C -0.573 174.813 175.328 0.097 0.000 1.316 56 H CA -0.116 55.976 56.048 0.073 0.000 1.099 56 H CB -0.352 29.453 29.762 0.071 0.000 1.515 56 H HN 0.231 nan 8.280 nan 0.000 0.505 57 C N 1.120 120.503 119.300 0.139 0.000 2.832 57 C HA 0.419 4.880 4.460 0.002 0.000 0.383 57 C C -0.963 174.105 174.990 0.129 0.000 1.046 57 C CA -0.511 58.599 59.018 0.154 0.000 1.242 57 C CB 0.193 28.016 27.740 0.137 0.000 1.693 57 C HN 0.237 nan 8.230 nan 0.000 0.497 58 V N 5.628 125.653 119.914 0.185 0.000 2.495 58 V HA 0.727 4.848 4.120 0.002 0.000 0.298 58 V C 0.076 176.328 176.094 0.262 0.000 1.031 58 V CA -0.103 62.297 62.300 0.166 0.000 0.871 58 V CB 2.193 34.072 31.823 0.094 0.000 0.988 58 V HN 0.932 nan 8.190 nan 0.000 0.432 59 S N 4.081 119.886 115.700 0.175 0.000 2.526 59 S HA 0.678 5.149 4.470 0.002 0.000 0.293 59 S C -0.737 173.952 174.600 0.147 0.000 1.092 59 S CA -0.824 57.471 58.200 0.158 0.000 0.980 59 S CB 1.786 65.031 63.200 0.074 0.000 1.048 59 S HN 0.730 nan 8.310 nan 0.000 0.483 60 K N 2.761 123.260 120.400 0.164 0.000 2.507 60 K HA 0.582 4.903 4.320 0.002 0.000 0.251 60 K C -1.771 174.885 176.600 0.093 0.000 0.943 60 K CA -0.504 55.872 56.287 0.149 0.000 0.794 60 K CB 0.906 33.550 32.500 0.240 0.000 1.188 60 K HN 0.619 nan 8.250 nan 0.000 0.428 61 I N 3.161 123.765 120.570 0.058 0.000 2.389 61 I HA 0.249 4.420 4.170 0.002 0.000 0.288 61 I C -0.569 175.567 176.117 0.031 0.000 0.999 61 I CA -0.695 60.596 61.300 -0.015 0.000 1.129 61 I CB 2.192 40.115 38.000 -0.127 0.000 1.288 61 I HN 0.492 nan 8.210 nan 0.000 0.444 62 T N 6.142 120.712 114.554 0.027 0.000 2.786 62 T HA 0.484 4.836 4.350 0.002 0.000 0.283 62 T C -0.352 174.398 174.700 0.084 0.000 0.992 62 T CA -0.367 61.801 62.100 0.114 0.000 0.954 62 T CB 0.411 69.349 68.868 0.117 0.000 0.934 62 T HN 0.068 nan 8.240 nan 0.000 0.440 63 F N 3.277 123.316 119.950 0.149 0.000 2.443 63 F HA 0.244 4.773 4.527 0.003 0.000 0.353 63 F C 1.386 177.273 175.800 0.145 0.000 1.101 63 F CA -0.747 57.367 58.000 0.189 0.000 1.226 63 F CB 0.513 39.634 39.000 0.203 0.000 1.140 63 F HN 0.448 nan 8.300 nan 0.000 0.557 64 N N 1.195 120.061 118.700 0.278 0.000 2.441 64 N HA -0.091 4.651 4.740 0.002 0.000 0.251 64 N C 1.160 176.779 175.510 0.182 0.000 1.242 64 N CA 0.520 53.672 53.050 0.170 0.000 0.898 64 N CB 1.032 39.586 38.487 0.111 0.000 1.100 64 N HN 0.755 nan 8.380 nan 0.000 0.443 65 S N 1.239 117.013 115.700 0.122 0.000 2.440 65 S HA -0.193 4.278 4.470 0.002 0.000 0.238 65 S C 1.897 176.558 174.600 0.100 0.000 1.010 65 S CA 1.391 59.649 58.200 0.098 0.000 0.972 65 S CB -0.486 62.752 63.200 0.064 0.000 0.774 65 S HN 0.685 nan 8.310 nan 0.000 0.501 66 S N 0.197 115.959 115.700 0.104 0.000 2.500 66 S HA -0.043 4.429 4.470 0.002 0.000 0.239 66 S C 1.644 176.320 174.600 0.127 0.000 0.989 66 S CA 0.736 58.995 58.200 0.098 0.000 0.951 66 S CB -1.248 61.997 63.200 0.076 0.000 0.759 66 S HN 0.668 nan 8.310 nan 0.000 0.523 67 C N 1.358 120.764 119.300 0.176 0.000 2.618 67 C HA 0.476 4.937 4.460 0.002 0.000 0.264 67 C C 0.571 175.639 174.990 0.130 0.000 1.334 67 C CA -0.538 58.610 59.018 0.216 0.000 1.731 67 C CB -1.301 26.664 27.740 0.374 0.000 1.852 67 C HN 0.496 nan 8.230 nan 0.000 0.566 68 L N -1.063 120.215 121.223 0.091 0.000 2.323 68 L HA 0.486 4.827 4.340 0.002 0.000 0.265 68 L C -0.875 176.050 176.870 0.092 0.000 1.012 68 L CA -0.538 54.320 54.840 0.030 0.000 0.820 68 L CB 0.938 42.984 42.059 -0.022 0.000 1.334 68 L HN 0.178 nan 8.230 nan 0.000 0.427 69 Y N 1.601 121.837 120.300 -0.107 0.000 2.361 69 Y HA 0.619 5.170 4.550 0.002 0.000 0.337 69 Y C -0.918 174.895 175.900 -0.145 0.000 0.965 69 Y CA -0.786 57.253 58.100 -0.101 0.000 1.091 69 Y CB 2.141 40.545 38.460 -0.093 0.000 1.182 69 Y HN 0.528 nan 8.280 nan 0.000 0.450 70 I N 5.627 125.862 120.570 -0.559 0.000 2.406 70 I HA 0.274 4.445 4.170 0.002 0.000 0.290 70 I C 0.801 176.529 176.117 -0.649 0.000 0.999 70 I CA -0.206 60.787 61.300 -0.513 0.000 1.124 70 I CB 1.938 39.735 38.000 -0.338 0.000 1.289 70 I HN 0.807 nan 8.210 nan 0.000 0.441 71 T N 1.556 115.829 114.554 -0.468 0.000 3.043 71 T HA 0.148 4.500 4.350 0.002 0.000 0.263 71 T C 0.368 174.950 174.700 -0.197 0.000 1.094 71 T CA 0.407 62.301 62.100 -0.344 0.000 1.127 71 T CB -0.108 68.646 68.868 -0.190 0.000 0.905 71 T HN 0.591 nan 8.240 nan 0.000 0.490 72 D N 0.119 120.429 120.400 -0.150 0.000 2.548 72 D HA 0.147 4.788 4.640 0.002 0.000 0.214 72 D C 0.051 176.339 176.300 -0.020 0.000 1.345 72 D CA -0.421 53.540 54.000 -0.065 0.000 0.945 72 D CB 1.541 42.325 40.800 -0.026 0.000 1.499 72 D HN -0.082 nan 8.370 nan 0.000 0.579 73 K N 0.942 121.329 120.400 -0.021 0.000 2.574 73 K HA -0.025 4.296 4.320 0.002 0.000 0.193 73 K C 1.558 178.192 176.600 0.057 0.000 1.035 73 K CA 0.363 56.657 56.287 0.013 0.000 0.982 73 K CB 0.105 32.602 32.500 -0.006 0.000 0.795 73 K HN 0.388 nan 8.250 nan 0.000 0.491 74 S N 0.460 116.193 115.700 0.055 0.000 2.489 74 S HA -0.073 4.398 4.470 0.002 0.000 0.228 74 S C 0.712 175.357 174.600 0.075 0.000 0.995 74 S CA -0.461 57.768 58.200 0.047 0.000 0.934 74 S CB -0.648 62.562 63.200 0.017 0.000 0.771 74 S HN 0.294 nan 8.310 nan 0.000 0.522 75 F N 3.450 123.375 119.950 -0.042 0.000 2.460 75 F HA 0.013 4.541 4.527 0.002 0.000 0.413 75 F C 0.580 176.366 175.800 -0.024 0.000 0.967 75 F CA 0.055 58.031 58.000 -0.040 0.000 1.122 75 F CB 0.128 39.097 39.000 -0.051 0.000 0.927 75 F HN 0.311 nan 8.300 nan 0.000 0.527 76 Q N 8.958 128.516 119.800 -0.402 0.000 2.314 76 Q HA 0.271 4.612 4.340 0.002 0.000 0.258 76 Q C -2.225 173.611 176.000 -0.274 0.000 0.954 76 Q CA -2.039 53.610 55.803 -0.258 0.000 0.890 76 Q CB 0.896 29.487 28.738 -0.245 0.000 1.210 76 Q HN 0.347 nan 8.270 nan 0.000 0.410 77 P HA -0.100 nan 4.420 nan 0.000 0.261 77 P C -1.327 175.990 177.300 0.028 0.000 1.173 77 P CA 0.698 63.856 63.100 0.097 0.000 0.760 77 P CB 0.383 32.127 31.700 0.074 0.000 0.783 78 K N 2.431 122.924 120.400 0.156 0.000 2.463 78 K HA 0.410 4.731 4.320 0.002 0.000 0.255 78 K C -0.326 176.395 176.600 0.202 0.000 0.942 78 K CA -0.441 55.932 56.287 0.144 0.000 0.814 78 K CB 1.832 34.447 32.500 0.191 0.000 1.122 78 K HN 0.265 nan 8.250 nan 0.000 0.425 79 T N 3.918 118.529 114.554 0.095 0.000 2.779 79 T HA 0.630 4.981 4.350 0.002 0.000 0.280 79 T C 0.384 175.137 174.700 0.088 0.000 0.987 79 T CA -0.664 61.483 62.100 0.079 0.000 0.966 79 T CB 0.587 69.477 68.868 0.036 0.000 0.933 79 T HN 0.585 nan 8.240 nan 0.000 0.442 80 I N 0.101 120.744 120.570 0.121 0.000 3.042 80 I HA 0.661 4.832 4.170 0.002 0.000 0.310 80 I C -0.690 175.497 176.117 0.116 0.000 1.117 80 I CA -1.385 59.989 61.300 0.123 0.000 1.003 80 I CB 1.868 39.973 38.000 0.175 0.000 1.228 80 I HN 0.231 nan 8.210 nan 0.000 0.443 81 N N 3.279 122.038 118.700 0.098 0.000 2.483 81 N HA 0.027 4.768 4.740 0.002 0.000 0.264 81 N C 0.366 175.963 175.510 0.145 0.000 1.197 81 N CA 0.203 53.311 53.050 0.097 0.000 0.927 81 N CB 0.678 39.205 38.487 0.066 0.000 1.065 81 N HN 0.733 nan 8.380 nan 0.000 0.461 82 N N 0.698 119.499 118.700 0.169 0.000 2.188 82 N HA -0.092 4.649 4.740 0.002 0.000 0.184 82 N C -0.342 175.275 175.510 0.179 0.000 1.018 82 N CA 0.850 54.044 53.050 0.241 0.000 0.858 82 N CB 0.217 38.822 38.487 0.196 0.000 0.989 82 N HN 0.329 nan 8.380 nan 0.000 0.426 83 S N 0.306 116.067 115.700 0.102 0.000 2.430 83 S HA 0.172 4.644 4.470 0.002 0.000 0.282 83 S C -0.690 173.929 174.600 0.032 0.000 1.186 83 S CA -0.184 58.052 58.200 0.060 0.000 1.060 83 S CB 0.647 63.870 63.200 0.038 0.000 0.966 83 S HN 0.174 nan 8.310 nan 0.000 0.501 84 T N 6.305 120.861 114.554 0.003 0.000 2.779 84 T HA 0.277 4.629 4.350 0.002 0.000 0.280 84 T C -1.661 172.992 174.700 -0.079 0.000 0.987 84 T CA -1.506 60.550 62.100 -0.073 0.000 0.966 84 T CB 1.605 70.352 68.868 -0.202 0.000 0.933 84 T HN 0.173 nan 8.240 nan 0.000 0.442 85 P HA -0.168 nan 4.420 nan 0.000 0.222 85 P C 1.105 178.376 177.300 -0.049 0.000 1.159 85 P CA 1.493 64.565 63.100 -0.048 0.000 0.920 85 P CB 0.180 31.854 31.700 -0.044 0.000 0.793 86 L N -3.242 117.938 121.223 -0.071 0.000 2.388 86 L HA 0.106 4.447 4.340 0.002 0.000 0.209 86 L C 2.354 179.189 176.870 -0.057 0.000 1.061 86 L CA 0.295 55.102 54.840 -0.055 0.000 0.834 86 L CB -0.555 41.473 42.059 -0.052 0.000 1.029 86 L HN -0.113 nan 8.230 nan 0.000 0.473 87 L N -0.132 121.032 121.223 -0.099 0.000 2.240 87 L HA 0.105 4.446 4.340 0.002 0.000 0.211 87 L C 1.575 178.431 176.870 -0.024 0.000 1.106 87 L CA 0.761 55.553 54.840 -0.081 0.000 0.793 87 L CB -0.802 41.147 42.059 -0.184 0.000 0.927 87 L HN 0.478 nan 8.230 nan 0.000 0.446 88 G N 0.574 109.360 108.800 -0.025 0.000 2.514 88 G HA2 -0.357 3.605 3.960 0.002 0.000 0.265 88 G HA3 -0.357 3.605 3.960 0.002 0.000 0.265 88 G C 0.137 175.066 174.900 0.049 0.000 1.150 88 G CA 0.091 45.195 45.100 0.007 0.000 0.959 88 G HN 0.312 nan 8.290 nan 0.000 0.556 89 N N 1.800 120.539 118.700 0.065 0.000 2.400 89 N HA 0.192 4.933 4.740 0.002 0.000 0.278 89 N C 1.195 176.810 175.510 0.175 0.000 1.247 89 N CA 0.561 53.675 53.050 0.107 0.000 0.970 89 N CB -0.135 38.390 38.487 0.063 0.000 1.312 89 N HN 0.577 nan 8.380 nan 0.000 0.488 90 F N 5.208 125.190 119.950 0.052 0.000 2.069 90 F HA -0.178 4.350 4.527 0.002 0.000 0.298 90 F C 1.837 177.697 175.800 0.100 0.000 1.113 90 F CA 1.500 59.539 58.000 0.064 0.000 1.214 90 F CB -0.103 38.967 39.000 0.116 0.000 0.978 90 F HN 0.418 nan 8.300 nan 0.000 0.474 91 M N -0.781 118.642 119.600 -0.295 0.000 2.202 91 M HA -0.239 4.242 4.480 0.002 0.000 0.262 91 M C 2.170 178.371 176.300 -0.164 0.000 1.063 91 M CA 1.436 56.513 55.300 -0.372 0.000 1.097 91 M CB -1.734 30.806 32.600 -0.100 0.000 1.382 91 M HN 0.401 nan 8.290 nan 0.000 0.413 92 Y N 1.260 121.477 120.300 -0.138 0.000 2.224 92 Y HA -0.177 4.374 4.550 0.002 0.000 0.289 92 Y C 2.125 177.963 175.900 -0.102 0.000 1.146 92 Y CA 1.492 59.535 58.100 -0.094 0.000 1.182 92 Y CB -0.391 38.037 38.460 -0.053 0.000 0.983 92 Y HN 0.118 nan 8.280 nan 0.000 0.524 93 L N -0.651 120.511 121.223 -0.102 0.000 2.083 93 L HA -0.213 4.128 4.340 0.002 0.000 0.209 93 L C 2.456 179.183 176.870 -0.239 0.000 1.083 93 L CA 1.890 56.644 54.840 -0.144 0.000 0.752 93 L CB -1.222 40.834 42.059 -0.004 0.000 0.899 93 L HN 0.343 nan 8.230 nan 0.000 0.433 94 T N -3.686 110.669 114.554 -0.332 0.000 3.072 94 T HA -0.097 4.254 4.350 0.002 0.000 0.266 94 T C 1.804 176.420 174.700 -0.140 0.000 1.127 94 T CA 0.942 62.854 62.100 -0.313 0.000 1.107 94 T CB -0.306 68.307 68.868 -0.426 0.000 0.910 94 T HN 0.406 nan 8.240 nan 0.000 0.513 95 S N 0.599 116.154 115.700 -0.242 0.000 2.603 95 S HA 0.178 4.649 4.470 0.002 0.000 0.220 95 S C 0.784 175.239 174.600 -0.242 0.000 0.967 95 S CA -0.527 57.525 58.200 -0.247 0.000 0.920 95 S CB -0.610 62.393 63.200 -0.328 0.000 0.773 95 S HN 0.393 nan 8.310 nan 0.000 0.529 96 S N 2.578 118.140 115.700 -0.230 0.000 2.596 96 S HA 0.096 4.567 4.470 0.002 0.000 0.298 96 S C 0.950 175.494 174.600 -0.093 0.000 1.255 96 S CA -0.211 57.888 58.200 -0.168 0.000 1.083 96 S CB 0.566 63.687 63.200 -0.131 0.000 0.837 96 S HN 0.508 nan 8.310 nan 0.000 0.499 97 K N 1.787 122.138 120.400 -0.082 0.000 2.442 97 K HA -0.096 4.226 4.320 0.002 0.000 0.198 97 K C 0.487 177.076 176.600 -0.019 0.000 1.044 97 K CA 0.869 57.131 56.287 -0.043 0.000 0.948 97 K CB 0.012 32.488 32.500 -0.040 0.000 0.762 97 K HN 0.546 nan 8.250 nan 0.000 0.472 98 D N 0.622 121.007 120.400 -0.025 0.000 2.339 98 D HA -0.030 4.611 4.640 0.002 0.000 0.217 98 D C 0.311 176.627 176.300 0.026 0.000 1.050 98 D CA -0.001 53.997 54.000 -0.004 0.000 0.856 98 D CB 0.062 40.849 40.800 -0.021 0.000 0.922 98 D HN 0.043 nan 8.370 nan 0.000 0.518 99 L N 2.113 123.353 121.223 0.028 0.000 2.559 99 L HA -0.021 4.320 4.340 0.002 0.000 0.274 99 L C 1.383 178.306 176.870 0.089 0.000 1.205 99 L CA 0.891 55.769 54.840 0.064 0.000 0.907 99 L CB 0.683 42.782 42.059 0.065 0.000 1.153 99 L HN -0.065 nan 8.230 nan 0.000 0.490 100 T N 0.661 115.278 114.554 0.105 0.000 2.975 100 T HA 0.308 4.660 4.350 0.002 0.000 0.257 100 T C 0.454 175.227 174.700 0.122 0.000 1.003 100 T CA -0.241 61.919 62.100 0.101 0.000 0.932 100 T CB 0.092 69.011 68.868 0.085 0.000 1.087 100 T HN 0.497 nan 8.240 nan 0.000 0.512 101 K N 0.140 120.636 120.400 0.161 0.000 2.572 101 K HA 0.555 4.876 4.320 0.002 0.000 0.263 101 K C -2.598 174.181 176.600 0.299 0.000 0.932 101 K CA -0.885 55.532 56.287 0.217 0.000 0.838 101 K CB 2.130 34.768 32.500 0.230 0.000 1.366 101 K HN 0.032 nan 8.250 nan 0.000 0.425 102 F N 5.482 125.496 119.950 0.106 0.000 2.839 102 F HA 0.422 4.951 4.527 0.002 0.000 0.344 102 F C -2.228 173.598 175.800 0.043 0.000 1.242 102 F CA -0.604 57.389 58.000 -0.012 0.000 1.091 102 F CB 0.747 39.684 39.000 -0.104 0.000 1.374 102 F HN 0.493 nan 8.300 nan 0.000 0.553 103 Y N 3.430 123.705 120.300 -0.042 0.000 2.625 103 Y HA 0.885 5.436 4.550 0.002 0.000 0.338 103 Y C -2.016 173.710 175.900 -0.289 0.000 1.123 103 Y CA -1.854 56.070 58.100 -0.293 0.000 1.046 103 Y CB 1.341 39.697 38.460 -0.173 0.000 1.299 103 Y HN 0.257 nan 8.280 nan 0.000 0.464 104 V N 1.931 121.709 119.914 -0.227 0.000 2.656 104 V HA 0.494 4.615 4.120 0.002 0.000 0.307 104 V C -0.816 175.299 176.094 0.034 0.000 1.051 104 V CA -0.799 61.324 62.300 -0.296 0.000 0.893 104 V CB 1.628 33.062 31.823 -0.648 0.000 0.999 104 V HN 0.853 nan 8.190 nan 0.000 0.426 105 Q N 1.662 121.473 119.800 0.018 0.000 2.345 105 Q HA 0.474 4.815 4.340 0.002 0.000 0.268 105 Q C -1.311 174.671 176.000 -0.030 0.000 1.054 105 Q CA -0.770 55.092 55.803 0.099 0.000 0.835 105 Q CB 2.737 31.517 28.738 0.070 0.000 1.339 105 Q HN 0.778 nan 8.270 nan 0.000 0.447 106 D N 2.437 122.787 120.400 -0.084 0.000 2.485 106 D HA 0.250 4.892 4.640 0.002 0.000 0.229 106 D C -0.085 176.124 176.300 -0.151 0.000 1.101 106 D CA -0.362 53.468 54.000 -0.283 0.000 0.906 106 D CB 0.186 40.642 40.800 -0.573 0.000 1.019 106 D HN 0.605 nan 8.370 nan 0.000 0.516 107 I N 0.373 120.869 120.570 -0.123 0.000 4.240 107 I HA 0.396 4.567 4.170 0.002 0.000 0.331 107 I C 0.211 176.279 176.117 -0.081 0.000 1.381 107 I CA -0.523 60.727 61.300 -0.083 0.000 1.136 107 I CB 0.517 38.482 38.000 -0.058 0.000 1.137 107 I HN 0.156 nan 8.210 nan 0.000 0.411 108 S N -0.076 115.564 115.700 -0.100 0.000 2.565 108 S HA 0.343 4.815 4.470 0.002 0.000 0.269 108 S C -0.360 174.180 174.600 -0.100 0.000 1.153 108 S CA -0.416 57.734 58.200 -0.084 0.000 0.835 108 S CB 1.726 64.886 63.200 -0.067 0.000 1.122 108 S HN 0.121 nan 8.310 nan 0.000 0.462 109 D N 1.706 122.057 120.400 -0.081 0.000 2.149 109 D HA 0.085 4.726 4.640 0.002 0.000 0.201 109 D C 1.560 177.811 176.300 -0.082 0.000 0.972 109 D CA 1.219 55.169 54.000 -0.083 0.000 0.835 109 D CB 0.007 40.772 40.800 -0.059 0.000 0.966 109 D HN 0.544 nan 8.370 nan 0.000 0.476 110 L N -0.291 120.894 121.223 -0.064 0.000 2.558 110 L HA 0.150 4.491 4.340 0.002 0.000 0.225 110 L C 0.765 177.604 176.870 -0.052 0.000 1.128 110 L CA -0.028 54.781 54.840 -0.052 0.000 0.868 110 L CB -0.078 41.962 42.059 -0.032 0.000 1.006 110 L HN -0.048 nan 8.230 nan 0.000 0.454 111 S N -0.990 114.670 115.700 -0.066 0.000 2.625 111 S HA 0.813 5.284 4.470 0.002 0.000 0.271 111 S C -0.955 173.590 174.600 -0.092 0.000 1.161 111 S CA -0.513 57.652 58.200 -0.059 0.000 0.820 111 S CB 2.408 65.584 63.200 -0.042 0.000 1.137 111 S HN -0.013 nan 8.310 nan 0.000 0.470 112 A N 0.896 123.663 122.820 -0.089 0.000 2.355 112 A HA 0.778 5.099 4.320 0.002 0.000 0.317 112 A C -0.624 176.834 177.584 -0.211 0.000 1.094 112 A CA -0.791 51.158 52.037 -0.147 0.000 0.764 112 A CB 1.306 20.243 19.000 -0.105 0.000 1.230 112 A HN 0.830 nan 8.150 nan 0.000 0.448 113 K N 2.681 122.937 120.400 -0.239 0.000 2.253 113 K HA 0.524 4.845 4.320 0.002 0.000 0.277 113 K C -1.452 174.885 176.600 -0.439 0.000 1.053 113 K CA -0.389 55.717 56.287 -0.301 0.000 0.892 113 K CB 0.332 32.716 32.500 -0.193 0.000 1.102 113 K HN 0.563 nan 8.250 nan 0.000 0.469 114 I N 2.784 122.922 120.570 -0.721 0.000 2.336 114 I HA 0.161 4.332 4.170 0.002 0.000 0.292 114 I C -0.338 175.399 176.117 -0.633 0.000 0.991 114 I CA 0.129 60.964 61.300 -0.775 0.000 1.227 114 I CB 1.925 39.163 38.000 -1.269 0.000 1.366 114 I HN 0.457 nan 8.210 nan 0.000 0.466 115 S N 7.183 122.529 115.700 -0.590 0.000 2.503 115 S HA 0.794 5.265 4.470 0.002 0.000 0.301 115 S C -0.486 173.903 174.600 -0.351 0.000 1.087 115 S CA -0.732 57.103 58.200 -0.609 0.000 1.042 115 S CB 1.404 63.910 63.200 -1.157 0.000 1.043 115 S HN 0.441 nan 8.310 nan 0.000 0.489 116 M N 1.941 121.450 119.600 -0.151 0.000 2.421 116 M HA 0.474 4.955 4.480 0.002 0.000 0.287 116 M C -1.541 174.779 176.300 0.034 0.000 1.183 116 M CA -0.455 54.850 55.300 0.009 0.000 0.916 116 M CB 2.150 34.773 32.600 0.037 0.000 1.701 116 M HN 0.582 nan 8.290 nan 0.000 0.470 117 C N 1.314 120.677 119.300 0.106 0.000 2.779 117 C HA 1.046 5.507 4.460 0.002 0.000 0.314 117 C C -0.182 174.921 174.990 0.188 0.000 1.231 117 C CA -0.496 58.597 59.018 0.126 0.000 1.652 117 C CB 1.722 29.528 27.740 0.110 0.000 2.198 117 C HN 0.976 nan 8.230 nan 0.000 0.483 118 A N 1.652 124.617 122.820 0.240 0.000 2.583 118 A HA 0.854 5.176 4.320 0.002 0.000 0.289 118 A C -2.349 175.332 177.584 0.162 0.000 1.151 118 A CA -0.956 51.193 52.037 0.187 0.000 0.695 118 A CB 0.134 19.242 19.000 0.179 0.000 1.290 118 A HN 0.480 nan 8.150 nan 0.000 0.419 119 P HA -0.198 nan 4.420 nan 0.000 0.218 119 P C 0.028 177.387 177.300 0.098 0.000 1.132 119 P CA 1.917 65.067 63.100 0.083 0.000 0.968 119 P CB 0.157 31.892 31.700 0.057 0.000 0.783 120 D N -2.258 118.217 120.400 0.125 0.000 3.008 120 D HA 0.288 4.929 4.640 0.002 0.000 0.312 120 D C -0.583 175.846 176.300 0.216 0.000 1.361 120 D CA -0.133 53.943 54.000 0.126 0.000 0.858 120 D CB -0.045 40.807 40.800 0.088 0.000 1.098 120 D HN 0.109 nan 8.370 nan 0.000 0.482 121 F N 1.778 121.739 119.950 0.018 0.000 2.615 121 F HA 0.303 4.831 4.527 0.001 0.000 0.312 121 F C -1.714 174.101 175.800 0.024 0.000 1.119 121 F CA -0.840 57.171 58.000 0.019 0.000 0.979 121 F CB 1.493 40.502 39.000 0.015 0.000 1.266 121 F HN -0.095 nan 8.300 nan 0.000 0.444 122 N N 5.021 123.260 118.700 -0.768 0.000 2.396 122 N HA 0.761 5.502 4.740 0.002 0.000 0.275 122 N C -1.575 173.450 175.510 -0.808 0.000 1.218 122 N CA -0.966 51.718 53.050 -0.609 0.000 0.812 122 N CB 2.236 40.580 38.487 -0.239 0.000 1.592 122 N HN 0.750 nan 8.380 nan 0.000 0.480 123 M N -1.652 117.665 119.600 -0.472 0.000 2.569 123 M HA 0.662 5.143 4.480 0.002 0.000 0.279 123 M C -1.885 174.335 176.300 -0.134 0.000 1.253 123 M CA -0.601 54.527 55.300 -0.286 0.000 0.867 123 M CB 2.895 35.407 32.600 -0.147 0.000 1.727 123 M HN 0.487 nan 8.290 nan 0.000 0.467 124 E N 1.732 121.894 120.200 -0.064 0.000 2.356 124 E HA 0.730 5.081 4.350 0.002 0.000 0.275 124 E C -1.951 174.678 176.600 0.049 0.000 0.904 124 E CA -0.702 55.639 56.400 -0.098 0.000 0.757 124 E CB 3.250 32.873 29.700 -0.128 0.000 1.232 124 E HN 0.683 nan 8.360 nan 0.000 0.442 125 F N -1.639 118.247 119.950 -0.106 0.000 2.645 125 F HA 0.704 5.231 4.527 0.001 0.000 0.310 125 F C -1.031 174.702 175.800 -0.113 0.000 1.102 125 F CA -0.857 57.085 58.000 -0.096 0.000 0.952 125 F CB 1.766 40.712 39.000 -0.090 0.000 1.326 125 F HN 0.145 nan 8.300 nan 0.000 0.456 126 S N 1.547 117.325 115.700 0.131 0.000 2.498 126 S HA 0.688 5.160 4.470 0.002 0.000 0.317 126 S C -0.941 173.747 174.600 0.146 0.000 1.090 126 S CA -0.566 57.647 58.200 0.022 0.000 1.089 126 S CB 1.504 64.696 63.200 -0.013 0.000 0.997 126 S HN 0.700 nan 8.310 nan 0.000 0.470 127 S N 2.144 117.917 115.700 0.120 0.000 2.532 127 S HA 0.724 5.195 4.470 0.002 0.000 0.301 127 S C -0.097 174.535 174.600 0.052 0.000 1.083 127 S CA -0.628 57.652 58.200 0.134 0.000 1.025 127 S CB 1.537 64.864 63.200 0.213 0.000 1.056 127 S HN 0.877 nan 8.310 nan 0.000 0.494 128 A N 1.684 124.528 122.820 0.040 0.000 2.450 128 A HA 0.366 4.687 4.320 0.002 0.000 0.255 128 A C 0.285 177.881 177.584 0.020 0.000 1.096 128 A CA -0.301 51.747 52.037 0.019 0.000 0.778 128 A CB -0.448 18.562 19.000 0.017 0.000 1.031 128 A HN 0.891 nan 8.150 nan 0.000 0.494 129 C N 2.636 121.933 119.300 -0.004 0.000 2.644 129 C HA 0.453 4.915 4.460 0.002 0.000 0.417 129 C C 1.068 176.040 174.990 -0.030 0.000 1.304 129 C CA -0.006 59.001 59.018 -0.019 0.000 2.035 129 C CB -0.713 26.989 27.740 -0.064 0.000 2.673 129 C HN 0.800 nan 8.230 nan 0.000 0.602 130 V N 1.239 121.139 119.914 -0.022 0.000 3.204 130 V HA 0.562 4.683 4.120 0.002 0.000 0.316 130 V C -0.635 175.418 176.094 -0.068 0.000 1.160 130 V CA -0.819 61.480 62.300 -0.003 0.000 1.044 130 V CB 1.069 32.920 31.823 0.046 0.000 1.136 130 V HN 0.819 nan 8.190 nan 0.000 0.455 131 H N 0.492 119.574 119.070 0.020 0.000 2.640 131 H HA 0.675 5.232 4.556 0.002 0.000 0.297 131 H C 0.645 175.983 175.328 0.017 0.000 1.073 131 H CA 0.872 56.930 56.048 0.017 0.000 1.305 131 H CB 1.069 30.837 29.762 0.010 0.000 1.404 131 H HN 1.172 nan 8.280 nan 0.000 0.459 132 G N 2.232 111.089 108.800 0.096 0.000 2.504 132 G HA2 0.232 4.193 3.960 0.002 0.000 0.288 132 G HA3 0.232 4.193 3.960 0.002 0.000 0.288 132 G C -0.859 174.079 174.900 0.064 0.000 1.182 132 G CA -0.646 44.495 45.100 0.068 0.000 0.894 132 G HN 0.590 nan 8.290 nan 0.000 0.521 133 Q N -0.110 119.711 119.800 0.036 0.000 2.316 133 Q HA 0.340 4.681 4.340 0.002 0.000 0.264 133 Q C -0.917 175.084 176.000 0.001 0.000 0.987 133 Q CA -0.752 55.060 55.803 0.015 0.000 0.852 133 Q CB 1.285 30.019 28.738 -0.007 0.000 1.287 133 Q HN 0.721 nan 8.270 nan 0.000 0.448 134 D N 3.200 123.600 120.400 0.000 0.000 2.210 134 D HA 0.360 5.001 4.640 0.002 0.000 0.249 134 D C -0.432 175.839 176.300 -0.049 0.000 1.062 134 D CA -0.462 53.532 54.000 -0.009 0.000 0.891 134 D CB 1.004 41.813 40.800 0.014 0.000 1.186 134 D HN 0.297 nan 8.370 nan 0.000 0.432 135 I N 2.276 122.804 120.570 -0.070 0.000 2.404 135 I HA 0.338 4.509 4.170 0.002 0.000 0.293 135 I C -0.534 175.519 176.117 -0.106 0.000 0.992 135 I CA -1.029 60.166 61.300 -0.174 0.000 1.149 135 I CB 1.512 39.323 38.000 -0.316 0.000 1.315 135 I HN 0.419 nan 8.210 nan 0.000 0.446 136 V N 6.345 126.191 119.914 -0.114 0.000 2.588 136 V HA 0.392 4.513 4.120 0.002 0.000 0.304 136 V C 0.373 176.487 176.094 0.033 0.000 1.042 136 V CA -0.949 61.347 62.300 -0.008 0.000 0.877 136 V CB 2.337 34.154 31.823 -0.010 0.000 0.996 136 V HN 0.703 nan 8.190 nan 0.000 0.425 137 R N 3.040 123.633 120.500 0.154 0.000 2.404 137 R HA 0.430 4.771 4.340 0.002 0.000 0.315 137 R C 0.092 176.395 176.300 0.005 0.000 1.032 137 R CA 0.298 56.483 56.100 0.141 0.000 0.992 137 R CB 0.376 30.613 30.300 -0.105 0.000 0.959 137 R HN 0.919 nan 8.270 nan 0.000 0.428 138 E N 2.571 122.782 120.200 0.019 0.000 2.301 138 E HA 0.247 4.599 4.350 0.002 0.000 0.275 138 E C -0.744 175.840 176.600 -0.026 0.000 1.030 138 E CA -0.555 55.846 56.400 0.002 0.000 0.852 138 E CB 1.442 31.162 29.700 0.032 0.000 1.060 138 E HN 0.718 nan 8.360 nan 0.000 0.401 139 S N 0.461 116.147 115.700 -0.022 0.000 2.616 139 S HA 0.731 5.202 4.470 0.002 0.000 0.277 139 S C 0.066 174.667 174.600 0.002 0.000 1.234 139 S CA 0.195 58.380 58.200 -0.025 0.000 1.028 139 S CB 1.280 64.464 63.200 -0.027 0.000 0.988 139 S HN 0.994 nan 8.310 nan 0.000 0.522 140 E N 0.987 121.191 120.200 0.007 0.000 2.343 140 E HA 0.404 4.755 4.350 0.002 0.000 0.278 140 E C -0.066 176.547 176.600 0.022 0.000 0.910 140 E CA -0.845 55.566 56.400 0.019 0.000 0.757 140 E CB 0.327 30.044 29.700 0.029 0.000 1.218 140 E HN 0.509 nan 8.360 nan 0.000 0.435 141 N N 0.252 118.964 118.700 0.021 0.000 2.272 141 N HA -0.133 4.608 4.740 0.002 0.000 0.185 141 N C 1.561 177.089 175.510 0.029 0.000 1.014 141 N CA 2.003 55.067 53.050 0.023 0.000 0.870 141 N CB 0.225 38.723 38.487 0.018 0.000 0.975 141 N HN 0.647 nan 8.380 nan 0.000 0.433 142 S N -1.546 114.172 115.700 0.030 0.000 2.568 142 S HA 0.495 4.967 4.470 0.002 0.000 0.232 142 S C 0.575 175.201 174.600 0.044 0.000 0.975 142 S CA -0.629 57.590 58.200 0.032 0.000 0.949 142 S CB 0.206 63.419 63.200 0.023 0.000 0.829 142 S HN 0.262 nan 8.310 nan 0.000 0.479 143 A N 1.451 124.302 122.820 0.052 0.000 2.407 143 A HA 0.602 4.923 4.320 0.002 0.000 0.248 143 A C 0.224 177.867 177.584 0.098 0.000 1.082 143 A CA -0.380 51.697 52.037 0.066 0.000 0.785 143 A CB 0.307 19.339 19.000 0.053 0.000 1.020 143 A HN 0.364 nan 8.150 nan 0.000 0.489 144 V N 2.829 122.811 119.914 0.112 0.000 2.607 144 V HA 0.295 4.416 4.120 0.002 0.000 0.289 144 V C 0.307 176.542 176.094 0.234 0.000 1.053 144 V CA -0.001 62.391 62.300 0.153 0.000 0.996 144 V CB 1.022 32.921 31.823 0.127 0.000 0.995 144 V HN 0.965 nan 8.190 nan 0.000 0.476 145 H N 3.127 122.278 119.070 0.136 0.000 3.018 145 H HA 0.673 5.230 4.556 0.002 0.000 0.334 145 H C -2.009 173.418 175.328 0.165 0.000 0.983 145 H CA -0.578 55.561 56.048 0.150 0.000 1.363 145 H CB 1.939 31.790 29.762 0.149 0.000 1.668 145 H HN 0.460 nan 8.280 nan 0.000 0.513 146 V N 5.091 125.141 119.914 0.226 0.000 2.577 146 V HA 0.176 4.297 4.120 0.002 0.000 0.303 146 V C -0.581 175.529 176.094 0.027 0.000 1.042 146 V CA -0.905 61.366 62.300 -0.048 0.000 0.872 146 V CB 1.858 33.630 31.823 -0.085 0.000 0.998 146 V HN 0.793 nan 8.190 nan 0.000 0.423 147 D N 4.402 124.758 120.400 -0.074 0.000 2.177 147 D HA 0.605 5.246 4.640 0.002 0.000 0.247 147 D C -0.499 175.739 176.300 -0.102 0.000 1.063 147 D CA -0.062 53.938 54.000 0.000 0.000 0.867 147 D CB 2.174 43.008 40.800 0.057 0.000 1.168 147 D HN 0.317 nan 8.370 nan 0.000 0.445 148 L N 1.619 122.798 121.223 -0.072 0.000 2.322 148 L HA 0.333 4.674 4.340 0.002 0.000 0.281 148 L C 0.279 177.092 176.870 -0.096 0.000 1.014 148 L CA -1.035 53.720 54.840 -0.142 0.000 0.815 148 L CB 1.622 43.584 42.059 -0.162 0.000 1.247 148 L HN 0.105 nan 8.230 nan 0.000 0.421 149 D N 0.471 120.803 120.400 -0.112 0.000 2.400 149 D HA -0.028 4.613 4.640 0.002 0.000 0.238 149 D C 0.659 176.939 176.300 -0.032 0.000 1.157 149 D CA 0.171 54.145 54.000 -0.045 0.000 0.889 149 D CB 0.790 41.563 40.800 -0.046 0.000 1.199 149 D HN 0.374 nan 8.370 nan 0.000 0.436 150 F N 1.674 121.574 119.950 -0.084 0.000 2.120 150 F HA -0.109 4.419 4.527 0.002 0.000 0.300 150 F C 2.162 177.917 175.800 -0.076 0.000 1.095 150 F CA 2.084 60.036 58.000 -0.080 0.000 1.249 150 F CB -0.623 38.339 39.000 -0.063 0.000 0.995 150 F HN 0.444 nan 8.300 nan 0.000 0.480 151 G N -0.257 108.421 108.800 -0.202 0.000 2.475 151 G HA2 -0.227 3.734 3.960 0.002 0.000 0.220 151 G HA3 -0.227 3.734 3.960 0.002 0.000 0.220 151 G C 1.767 176.505 174.900 -0.270 0.000 1.125 151 G CA 1.209 46.157 45.100 -0.254 0.000 0.755 151 G HN 0.379 nan 8.290 nan 0.000 0.565 152 V N 0.262 120.012 119.914 -0.272 0.000 2.379 152 V HA -0.133 3.989 4.120 0.002 0.000 0.245 152 V C 2.991 178.873 176.094 -0.352 0.000 1.044 152 V CA 1.302 63.387 62.300 -0.358 0.000 1.036 152 V CB -0.129 31.350 31.823 -0.574 0.000 0.664 152 V HN 0.258 nan 8.190 nan 0.000 0.453 153 V N 0.466 120.163 119.914 -0.362 0.000 2.295 153 V HA -0.276 3.845 4.120 0.002 0.000 0.246 153 V C 2.733 178.610 176.094 -0.361 0.000 1.049 153 V CA 2.094 64.194 62.300 -0.333 0.000 1.024 153 V CB -1.167 30.491 31.823 -0.275 0.000 0.648 153 V HN 0.558 nan 8.190 nan 0.000 0.447 154 A N 0.001 122.481 122.820 -0.566 0.000 1.883 154 A HA -0.280 4.042 4.320 0.002 0.000 0.217 154 A C 1.984 179.464 177.584 -0.174 0.000 1.186 154 A CA 2.190 53.970 52.037 -0.428 0.000 0.624 154 A CB -0.717 17.951 19.000 -0.553 0.000 0.822 154 A HN 0.543 nan 8.150 nan 0.000 0.444 155 D N -0.048 120.274 120.400 -0.131 0.000 2.117 155 D HA -0.118 4.523 4.640 0.002 0.000 0.197 155 D C 1.909 178.269 176.300 0.100 0.000 0.987 155 D CA 1.033 55.035 54.000 0.003 0.000 0.829 155 D CB -0.365 40.466 40.800 0.051 0.000 0.961 155 D HN 0.458 nan 8.370 nan 0.000 0.460 156 L N 0.075 121.333 121.223 0.059 0.000 2.046 156 L HA -0.135 4.207 4.340 0.002 0.000 0.208 156 L C 2.527 179.531 176.870 0.223 0.000 1.077 156 L CA 0.650 55.602 54.840 0.188 0.000 0.747 156 L CB -0.286 41.772 42.059 -0.002 0.000 0.896 156 L HN 0.050 nan 8.230 nan 0.000 0.432 157 L N -0.532 120.741 121.223 0.084 0.000 2.046 157 L HA -0.234 4.107 4.340 0.002 0.000 0.208 157 L C 2.609 179.602 176.870 0.206 0.000 1.077 157 L CA 1.408 56.334 54.840 0.143 0.000 0.747 157 L CB -0.347 41.708 42.059 -0.007 0.000 0.896 157 L HN 0.205 nan 8.230 nan 0.000 0.432 158 K N -1.250 119.235 120.400 0.142 0.000 2.103 158 K HA -0.216 4.105 4.320 0.002 0.000 0.204 158 K C 1.884 178.591 176.600 0.179 0.000 1.052 158 K CA 1.424 57.789 56.287 0.131 0.000 0.945 158 K CB -0.247 32.307 32.500 0.089 0.000 0.722 158 K HN 0.269 nan 8.250 nan 0.000 0.443 159 W N 1.630 122.941 121.300 0.019 0.000 2.354 159 W HA -0.130 4.531 4.660 0.002 0.000 0.315 159 W C 1.461 177.986 176.519 0.010 0.000 1.206 159 W CA 1.317 58.672 57.345 0.016 0.000 1.290 159 W CB -0.377 29.099 29.460 0.025 0.000 1.152 159 W HN -0.097 nan 8.180 nan 0.000 0.489 160 I N 0.799 121.317 120.570 -0.087 0.000 2.500 160 I HA 0.011 4.182 4.170 0.002 0.000 0.252 160 I C 1.742 177.637 176.117 -0.371 0.000 1.142 160 I CA 0.893 61.984 61.300 -0.349 0.000 1.451 160 I CB -1.159 36.754 38.000 -0.145 0.000 1.093 160 I HN 0.015 nan 8.210 nan 0.000 0.430 161 G N 3.386 112.058 108.800 -0.214 0.000 2.389 161 G HA2 0.349 4.311 3.960 0.002 0.000 0.287 161 G HA3 0.349 4.311 3.960 0.002 0.000 0.287 161 G C -2.437 172.365 174.900 -0.162 0.000 1.126 161 G CA -0.540 44.400 45.100 -0.268 0.000 1.073 161 G HN 0.118 nan 8.290 nan 0.000 0.429 176 P HA 0.611 nan 4.420 nan 0.000 0.297 176 P C -0.409 176.831 177.300 -0.100 0.000 1.319 176 P CA 0.112 63.090 63.100 -0.204 0.000 0.810 176 P CB 1.199 32.715 31.700 -0.306 0.000 0.947 177 T N 0.209 114.710 114.554 -0.089 0.000 2.940 177 T HA 0.743 5.094 4.350 0.002 0.000 0.288 177 T C 0.264 174.940 174.700 -0.041 0.000 1.045 177 T CA 0.315 62.386 62.100 -0.048 0.000 1.018 177 T CB 1.522 70.365 68.868 -0.042 0.000 1.151 177 T HN 0.781 nan 8.240 nan 0.000 0.529 178 G N 1.199 109.988 108.800 -0.018 0.000 2.542 178 G HA2 0.014 3.975 3.960 0.002 0.000 0.235 178 G HA3 0.014 3.975 3.960 0.002 0.000 0.235 178 G C -0.093 174.807 174.900 0.001 0.000 1.286 178 G CA -0.006 45.087 45.100 -0.012 0.000 0.904 178 G HN 1.472 nan 8.290 nan 0.000 0.577 179 T N -3.420 111.133 114.554 -0.002 0.000 2.907 179 T HA 0.767 5.118 4.350 0.002 0.000 0.290 179 T C -0.592 174.110 174.700 0.003 0.000 1.066 179 T CA 0.075 62.180 62.100 0.009 0.000 1.012 179 T CB 2.008 70.879 68.868 0.005 0.000 1.184 179 T HN 2.137 nan 8.240 nan 0.000 0.522 180 V N 1.035 120.950 119.914 0.002 0.000 2.540 180 V HA 0.582 4.703 4.120 0.002 0.000 0.302 180 V C -0.702 175.371 176.094 -0.035 0.000 1.035 180 V CA -0.689 61.607 62.300 -0.007 0.000 0.873 180 V CB 1.528 33.333 31.823 -0.029 0.000 0.992 180 V HN 1.125 nan 8.190 nan 0.000 0.428 181 Q N 5.635 125.435 119.800 0.000 0.000 2.278 181 Q HA 0.566 4.908 4.340 0.002 0.000 0.257 181 Q C -1.140 174.816 176.000 -0.072 0.000 0.928 181 Q CA -0.527 55.258 55.803 -0.030 0.000 0.932 181 Q CB 1.445 30.179 28.738 -0.006 0.000 1.221 181 Q HN 0.823 nan 8.270 nan 0.000 0.434 182 I N 5.233 125.714 120.570 -0.149 0.000 2.312 182 I HA 0.237 4.408 4.170 0.002 0.000 0.290 182 I C -0.889 175.113 176.117 -0.192 0.000 1.008 182 I CA -0.826 60.300 61.300 -0.290 0.000 1.226 182 I CB 1.171 38.986 38.000 -0.308 0.000 1.371 182 I HN 0.515 nan 8.210 nan 0.000 0.468 183 L N 8.834 129.935 121.223 -0.203 0.000 2.325 183 L HA 0.636 4.977 4.340 0.002 0.000 0.281 183 L C -0.885 175.940 176.870 -0.076 0.000 1.004 183 L CA -0.367 54.415 54.840 -0.097 0.000 0.823 183 L CB 1.665 43.689 42.059 -0.059 0.000 1.236 183 L HN 0.274 nan 8.230 nan 0.000 0.415 184 V N 4.930 124.833 119.914 -0.019 0.000 2.555 184 V HA 0.532 4.654 4.120 0.002 0.000 0.302 184 V C -0.600 175.531 176.094 0.062 0.000 1.038 184 V CA -0.628 61.687 62.300 0.026 0.000 0.887 184 V CB 1.596 33.438 31.823 0.033 0.000 0.991 184 V HN 0.815 nan 8.190 nan 0.000 0.434 185 H N 2.224 121.263 119.070 -0.051 0.000 2.747 185 H HA 0.714 5.271 4.556 0.002 0.000 0.371 185 H C 0.128 175.390 175.328 -0.110 0.000 1.161 185 H CA 0.110 56.115 56.048 -0.072 0.000 1.167 185 H CB 2.691 32.407 29.762 -0.077 0.000 1.732 185 H HN 0.658 nan 8.280 nan 0.000 0.544 186 A N 2.832 125.236 122.820 -0.693 0.000 2.026 186 A HA 0.211 4.532 4.320 0.002 0.000 0.198 186 A C 1.921 179.266 177.584 -0.398 0.000 1.390 186 A CA 0.794 52.572 52.037 -0.431 0.000 0.915 186 A CB -0.635 18.187 19.000 -0.296 0.000 0.974 186 A HN 0.824 nan 8.150 nan 0.000 0.477 187 G N 1.554 109.978 108.800 -0.627 0.000 3.017 187 G HA2 -0.170 3.791 3.960 0.002 0.000 0.232 187 G HA3 -0.170 3.791 3.960 0.002 0.000 0.232 187 G C -1.218 173.668 174.900 -0.022 0.000 1.165 187 G CA 1.451 46.500 45.100 -0.086 0.000 0.761 187 G HN 0.530 nan 8.290 nan 0.000 0.876 188 P HA 0.396 nan 4.420 nan 0.000 0.284 188 P C -2.734 174.518 177.300 -0.080 0.000 1.258 188 P CA -1.859 61.225 63.100 -0.027 0.000 0.824 188 P CB 1.350 33.040 31.700 -0.018 0.000 1.038 189 P HA 0.419 nan 4.420 nan 0.000 0.275 189 P C -1.031 175.907 177.300 -0.604 0.000 1.227 189 P CA -0.043 62.676 63.100 -0.633 0.000 0.781 189 P CB 0.539 31.495 31.700 -1.239 0.000 0.906 190 A N 3.015 125.615 122.820 -0.366 0.000 2.594 190 A HA 0.648 4.969 4.320 0.002 0.000 0.296 190 A C -1.624 176.079 177.584 0.199 0.000 1.061 190 A CA -0.575 51.463 52.037 0.002 0.000 0.689 190 A CB 0.991 20.003 19.000 0.018 0.000 1.280 190 A HN 0.550 nan 8.150 nan 0.000 0.406 191 I N 1.184 121.966 120.570 0.354 0.000 2.433 191 I HA 0.581 4.753 4.170 0.002 0.000 0.292 191 I C -0.804 175.350 176.117 0.061 0.000 1.001 191 I CA -0.539 60.865 61.300 0.174 0.000 1.119 191 I CB 1.467 39.596 38.000 0.215 0.000 1.289 191 I HN 0.689 nan 8.210 nan 0.000 0.438 192 K N 6.977 127.269 120.400 -0.179 0.000 2.371 192 K HA 0.568 4.889 4.320 0.002 0.000 0.251 192 K C -1.689 174.693 176.600 -0.364 0.000 0.934 192 K CA -0.484 55.725 56.287 -0.130 0.000 0.798 192 K CB 2.342 34.805 32.500 -0.062 0.000 1.204 192 K HN 0.317 nan 8.250 nan 0.000 0.427 193 F N 2.150 122.172 119.950 0.120 0.000 2.518 193 F HA 0.475 5.003 4.527 0.002 0.000 0.323 193 F C -0.460 175.521 175.800 0.301 0.000 1.129 193 F CA -0.929 57.204 58.000 0.221 0.000 0.920 193 F CB 1.178 40.427 39.000 0.415 0.000 1.160 193 F HN 0.197 nan 8.300 nan 0.000 0.440 194 I N 4.308 125.096 120.570 0.364 0.000 2.436 194 I HA 0.423 4.595 4.170 0.002 0.000 0.289 194 I C -0.616 175.629 176.117 0.213 0.000 1.010 194 I CA -0.345 61.127 61.300 0.287 0.000 1.098 194 I CB 1.564 39.647 38.000 0.137 0.000 1.266 194 I HN 0.400 nan 8.210 nan 0.000 0.434 195 L N 3.904 125.237 121.223 0.183 0.000 2.387 195 L HA 0.459 4.801 4.340 0.002 0.000 0.266 195 L C 1.450 178.336 176.870 0.026 0.000 1.059 195 L CA -0.647 54.211 54.840 0.031 0.000 0.801 195 L CB 1.068 43.057 42.059 -0.117 0.000 1.223 195 L HN 0.607 nan 8.230 nan 0.000 0.456 196 T N 0.313 114.863 114.554 -0.007 0.000 2.778 196 T HA -0.158 4.194 4.350 0.002 0.000 0.269 196 T C 1.419 176.121 174.700 0.003 0.000 1.050 196 T CA 1.983 64.082 62.100 -0.003 0.000 1.137 196 T CB -0.379 68.480 68.868 -0.015 0.000 0.860 196 T HN 0.734 nan 8.240 nan 0.000 0.468 197 N N 0.759 119.457 118.700 -0.003 0.000 2.461 197 N HA 0.149 4.891 4.740 0.002 0.000 0.188 197 N C 1.303 176.833 175.510 0.033 0.000 1.134 197 N CA 0.983 54.037 53.050 0.006 0.000 0.878 197 N CB -0.226 38.255 38.487 -0.010 0.000 0.972 197 N HN 0.512 nan 8.380 nan 0.000 0.456 198 G N -0.954 107.878 108.800 0.053 0.000 2.176 198 G HA2 -0.270 3.692 3.960 0.002 0.000 0.232 198 G HA3 -0.270 3.692 3.960 0.002 0.000 0.232 198 G C -0.045 174.925 174.900 0.117 0.000 0.986 198 G CA 0.255 45.397 45.100 0.070 0.000 0.643 198 G HN 0.626 nan 8.290 nan 0.000 0.522 199 S N 0.419 116.222 115.700 0.170 0.000 2.576 199 S HA 0.528 4.999 4.470 0.002 0.000 0.276 199 S C -0.081 174.779 174.600 0.434 0.000 1.339 199 S CA 0.479 58.862 58.200 0.305 0.000 1.039 199 S CB 1.244 64.695 63.200 0.418 0.000 0.902 199 S HN 0.499 nan 8.310 nan 0.000 0.516 200 E N 3.389 123.779 120.200 0.316 0.000 2.321 200 E HA 0.423 4.774 4.350 0.002 0.000 0.278 200 E C -1.788 174.696 176.600 -0.194 0.000 0.902 200 E CA -0.509 55.990 56.400 0.165 0.000 0.758 200 E CB 1.272 31.017 29.700 0.075 0.000 1.213 200 E HN 0.638 nan 8.360 nan 0.000 0.426 201 L N 2.806 123.795 121.223 -0.390 0.000 2.388 201 L HA 0.555 4.897 4.340 0.002 0.000 0.264 201 L C -0.461 176.231 176.870 -0.298 0.000 0.998 201 L CA -0.691 53.786 54.840 -0.605 0.000 0.817 201 L CB 2.151 43.541 42.059 -1.116 0.000 1.338 201 L HN 0.621 nan 8.230 nan 0.000 0.414 202 E N 1.289 121.197 120.200 -0.487 0.000 2.413 202 E HA 0.647 4.998 4.350 0.002 0.000 0.277 202 E C -1.822 174.382 176.600 -0.659 0.000 0.958 202 E CA -0.791 55.416 56.400 -0.322 0.000 0.779 202 E CB 2.408 32.031 29.700 -0.129 0.000 1.278 202 E HN 0.208 nan 8.360 nan 0.000 0.456 203 F N 0.152 120.186 119.950 0.140 0.000 2.556 203 F HA 0.449 4.977 4.527 0.002 0.000 0.314 203 F C 0.875 176.816 175.800 0.237 0.000 1.106 203 F CA -0.763 57.328 58.000 0.151 0.000 0.911 203 F CB 2.614 41.707 39.000 0.154 0.000 1.190 203 F HN 0.672 nan 8.300 nan 0.000 0.448 204 T N -0.865 113.899 114.554 0.349 0.000 2.986 204 T HA 0.108 4.459 4.350 0.002 0.000 0.264 204 T C 0.113 175.030 174.700 0.361 0.000 0.964 204 T CA 0.175 62.469 62.100 0.324 0.000 0.895 204 T CB 0.024 68.962 68.868 0.116 0.000 1.163 204 T HN 0.397 nan 8.240 nan 0.000 0.517 205 S N 1.348 117.219 115.700 0.285 0.000 2.422 205 S HA 0.373 4.844 4.470 0.002 0.000 0.298 205 S C 1.193 175.876 174.600 0.139 0.000 1.118 205 S CA -0.619 57.689 58.200 0.180 0.000 1.083 205 S CB 0.316 63.595 63.200 0.131 0.000 0.971 205 S HN 0.483 nan 8.310 nan 0.000 0.478 206 N N 4.290 123.062 118.700 0.120 0.000 2.104 206 N HA -0.127 4.615 4.740 0.002 0.000 0.190 206 N C 0.812 176.336 175.510 0.024 0.000 1.024 206 N CA 0.866 53.959 53.050 0.072 0.000 0.853 206 N CB -0.123 38.405 38.487 0.070 0.000 1.008 206 N HN 0.622 nan 8.380 nan 0.000 0.424 207 N N 0.541 119.260 118.700 0.032 0.000 2.501 207 N HA 0.010 4.752 4.740 0.002 0.000 0.195 207 N C 1.090 176.606 175.510 0.010 0.000 1.213 207 N CA 0.340 53.401 53.050 0.018 0.000 0.864 207 N CB 0.421 38.922 38.487 0.022 0.000 0.999 207 N HN 0.306 nan 8.380 nan 0.000 0.454 208 R N -0.296 120.208 120.500 0.007 0.000 2.350 208 R HA 0.118 4.459 4.340 0.002 0.000 0.199 208 R C 0.227 176.470 176.300 -0.095 0.000 0.876 208 R CA 0.249 56.340 56.100 -0.016 0.000 1.062 208 R CB 0.872 31.203 30.300 0.051 0.000 1.263 208 R HN 0.030 nan 8.270 nan 0.000 0.641 209 V N -2.778 117.064 119.914 -0.121 0.000 3.130 209 V HA 0.685 4.806 4.120 0.002 0.000 0.310 209 V C -1.002 174.878 176.094 -0.357 0.000 1.158 209 V CA -0.875 61.255 62.300 -0.282 0.000 1.029 209 V CB 2.037 33.617 31.823 -0.406 0.000 1.057 209 V HN -0.053 nan 8.190 nan 0.000 0.436 210 S N 1.525 116.943 115.700 -0.470 0.000 2.561 210 S HA 0.796 5.268 4.470 0.002 0.000 0.303 210 S C -1.307 172.827 174.600 -0.777 0.000 1.110 210 S CA -0.385 57.531 58.200 -0.473 0.000 1.034 210 S CB 0.623 63.703 63.200 -0.200 0.000 1.010 210 S HN 0.587 nan 8.310 nan 0.000 0.482 211 F N 4.372 124.045 119.950 -0.462 0.000 2.410 211 F HA 0.441 4.970 4.527 0.002 0.000 0.349 211 F C 1.057 176.478 175.800 -0.632 0.000 1.117 211 F CA -0.507 57.256 58.000 -0.396 0.000 1.104 211 F CB 1.007 39.896 39.000 -0.185 0.000 1.122 211 F HN 0.570 nan 8.300 nan 0.000 0.483 212 H N 2.481 121.544 119.070 -0.012 0.000 2.439 212 H HA 0.416 4.973 4.556 0.002 0.000 0.230 212 H C 0.191 175.553 175.328 0.056 0.000 1.420 212 H CA -0.572 55.442 56.048 -0.057 0.000 1.305 212 H CB 0.995 30.580 29.762 -0.296 0.000 1.667 212 H HN 0.822 nan 8.280 nan 0.000 0.515 213 G N 0.919 109.806 108.800 0.146 0.000 3.445 213 G HA2 -0.014 3.948 3.960 0.002 0.000 0.686 213 G HA3 -0.014 3.948 3.960 0.002 0.000 0.686 213 G C -0.646 174.328 174.900 0.124 0.000 1.113 213 G CA -0.401 44.774 45.100 0.125 0.000 0.974 213 G HN 0.560 nan 8.290 nan 0.000 0.492 214 V N -0.597 119.356 119.914 0.066 0.000 3.078 214 V HA 1.052 5.173 4.120 0.002 0.000 0.311 214 V C -0.294 175.793 176.094 -0.011 0.000 1.138 214 V CA -0.566 61.760 62.300 0.043 0.000 1.007 214 V CB 2.193 34.020 31.823 0.007 0.000 1.045 214 V HN 1.668 nan 8.190 nan 0.000 0.432 215 K N 0.593 120.980 120.400 -0.021 0.000 2.556 215 K HA 0.542 4.863 4.320 0.002 0.000 0.274 215 K C -1.390 175.172 176.600 -0.063 0.000 0.966 215 K CA -0.861 55.395 56.287 -0.053 0.000 0.865 215 K CB 1.746 34.233 32.500 -0.022 0.000 1.444 215 K HN 0.508 nan 8.250 nan 0.000 0.433 216 N N 2.415 121.058 118.700 -0.095 0.000 2.429 216 N HA 0.183 4.925 4.740 0.002 0.000 0.271 216 N C -0.537 174.963 175.510 -0.016 0.000 1.272 216 N CA 0.393 53.407 53.050 -0.061 0.000 0.921 216 N CB -0.077 38.372 38.487 -0.062 0.000 1.128 216 N HN 0.690 nan 8.380 nan 0.000 0.481 217 M N -0.005 119.595 119.600 -0.000 0.000 2.895 217 M HA 0.553 5.034 4.480 0.002 0.000 0.271 217 M C -1.535 174.764 176.300 -0.001 0.000 1.174 217 M CA -1.131 54.171 55.300 0.003 0.000 0.816 217 M CB 2.436 35.040 32.600 0.007 0.000 1.647 217 M HN 0.344 nan 8.290 nan 0.000 0.506 218 R N 1.185 121.682 120.500 -0.004 0.000 2.774 218 R HA 0.938 5.279 4.340 0.002 0.000 0.272 218 R C -1.955 174.337 176.300 -0.013 0.000 1.000 218 R CA -0.926 55.164 56.100 -0.016 0.000 0.906 218 R CB 2.494 32.784 30.300 -0.016 0.000 1.227 218 R HN 0.953 nan 8.270 nan 0.000 0.468 219 I N 1.489 122.043 120.570 -0.027 0.000 2.656 219 I HA 0.389 4.560 4.170 0.002 0.000 0.292 219 I C -1.591 174.505 176.117 -0.035 0.000 1.144 219 I CA -0.996 60.293 61.300 -0.018 0.000 1.038 219 I CB 2.614 40.613 38.000 -0.001 0.000 1.244 219 I HN 0.715 nan 8.210 nan 0.000 0.420 220 N N 7.200 125.885 118.700 -0.025 0.000 2.372 220 N HA 0.531 5.272 4.740 0.002 0.000 0.285 220 N C -0.983 174.514 175.510 -0.021 0.000 1.008 220 N CA -0.302 52.731 53.050 -0.028 0.000 0.880 220 N CB 2.500 40.974 38.487 -0.022 0.000 1.239 220 N HN 0.413 nan 8.380 nan 0.000 0.484 221 V N -0.382 119.522 119.914 -0.017 0.000 3.001 221 V HA 0.470 4.591 4.120 0.002 0.000 0.314 221 V C -0.120 176.005 176.094 0.051 0.000 1.099 221 V CA -1.045 61.270 62.300 0.026 0.000 0.989 221 V CB 2.157 34.020 31.823 0.066 0.000 1.040 221 V HN 0.363 nan 8.190 nan 0.000 0.434 222 Q N 1.394 121.245 119.800 0.085 0.000 2.330 222 Q HA 0.150 4.492 4.340 0.002 0.000 0.279 222 Q C 0.665 176.748 176.000 0.138 0.000 1.024 222 Q CA 0.058 55.919 55.803 0.096 0.000 0.900 222 Q CB 1.087 29.892 28.738 0.111 0.000 1.221 222 Q HN 0.867 nan 8.270 nan 0.000 0.396 223 L N 4.429 125.715 121.223 0.106 0.000 2.083 223 L HA -0.188 4.154 4.340 0.002 0.000 0.209 223 L C 2.036 179.011 176.870 0.175 0.000 1.083 223 L CA 2.015 56.937 54.840 0.137 0.000 0.752 223 L CB -0.409 41.668 42.059 0.030 0.000 0.899 223 L HN 0.664 nan 8.230 nan 0.000 0.433 224 K N -0.596 119.876 120.400 0.121 0.000 2.057 224 K HA -0.194 4.127 4.320 0.002 0.000 0.207 224 K C 1.871 178.574 176.600 0.172 0.000 1.049 224 K CA 1.979 58.344 56.287 0.130 0.000 0.931 224 K CB -0.145 32.405 32.500 0.083 0.000 0.714 224 K HN 0.536 nan 8.250 nan 0.000 0.440 225 N N -0.522 118.279 118.700 0.170 0.000 2.142 225 N HA -0.137 4.604 4.740 0.002 0.000 0.186 225 N C 1.673 177.300 175.510 0.196 0.000 1.023 225 N CA 1.020 54.169 53.050 0.165 0.000 0.852 225 N CB -0.136 38.453 38.487 0.171 0.000 0.998 225 N HN 0.131 nan 8.380 nan 0.000 0.424 226 F N 0.531 120.542 119.950 0.101 0.000 2.134 226 F HA -0.227 4.301 4.527 0.002 0.000 0.299 226 F C 2.293 178.155 175.800 0.103 0.000 1.097 226 F CA 1.077 59.137 58.000 0.100 0.000 1.264 226 F CB -0.147 38.928 39.000 0.125 0.000 1.001 226 F HN 0.049 nan 8.300 nan 0.000 0.479 227 Y N 1.095 121.359 120.300 -0.059 0.000 2.145 227 Y HA -0.259 4.292 4.550 0.002 0.000 0.286 227 Y C 2.589 178.392 175.900 -0.162 0.000 1.145 227 Y CA 2.138 60.141 58.100 -0.161 0.000 1.148 227 Y CB -0.900 37.524 38.460 -0.060 0.000 0.981 227 Y HN 0.171 nan 8.280 nan 0.000 0.507 228 Q N -0.176 119.569 119.800 -0.091 0.000 2.124 228 Q HA -0.140 4.202 4.340 0.002 0.000 0.202 228 Q C 2.186 178.062 176.000 -0.208 0.000 0.977 228 Q CA 2.518 58.223 55.803 -0.162 0.000 0.850 228 Q CB -0.731 27.994 28.738 -0.022 0.000 0.901 228 Q HN 0.466 nan 8.270 nan 0.000 0.429 229 T N 0.696 115.143 114.554 -0.179 0.000 2.684 229 T HA -0.129 4.223 4.350 0.002 0.000 0.267 229 T C 1.665 176.192 174.700 -0.289 0.000 1.036 229 T CA 1.400 63.385 62.100 -0.193 0.000 1.148 229 T CB -0.311 68.476 68.868 -0.135 0.000 0.863 229 T HN 0.237 nan 8.240 nan 0.000 0.436 230 L N 0.319 121.272 121.223 -0.448 0.000 2.046 230 L HA -0.069 4.273 4.340 0.002 0.000 0.208 230 L C 2.546 179.217 176.870 -0.332 0.000 1.077 230 L CA 1.134 55.711 54.840 -0.438 0.000 0.747 230 L CB -0.533 41.177 42.059 -0.582 0.000 0.896 230 L HN 0.284 nan 8.230 nan 0.000 0.432 231 L N -0.297 120.676 121.223 -0.417 0.000 2.012 231 L HA -0.282 4.060 4.340 0.002 0.000 0.210 231 L C 2.229 178.987 176.870 -0.186 0.000 1.073 231 L CA 1.836 56.477 54.840 -0.332 0.000 0.748 231 L CB -0.586 41.222 42.059 -0.418 0.000 0.891 231 L HN 0.428 nan 8.230 nan 0.000 0.431 232 N N -1.117 117.478 118.700 -0.175 0.000 2.120 232 N HA -0.193 4.548 4.740 0.002 0.000 0.188 232 N C 1.870 177.334 175.510 -0.076 0.000 1.024 232 N CA 1.440 54.421 53.050 -0.115 0.000 0.852 232 N CB -0.185 38.237 38.487 -0.108 0.000 1.003 232 N HN 0.368 nan 8.380 nan 0.000 0.424 233 C N 0.817 120.060 119.300 -0.095 0.000 2.440 233 C HA 0.025 4.486 4.460 0.002 0.000 0.278 233 C C 2.899 177.887 174.990 -0.003 0.000 1.295 233 C CA 0.359 59.341 59.018 -0.059 0.000 1.738 233 C CB -1.130 26.550 27.740 -0.100 0.000 1.987 233 C HN 0.477 nan 8.230 nan 0.000 0.492 234 A N 1.009 123.838 122.820 0.014 0.000 2.178 234 A HA -0.064 4.257 4.320 0.002 0.000 0.218 234 A C 2.183 179.814 177.584 0.077 0.000 1.157 234 A CA 1.749 53.886 52.037 0.167 0.000 0.689 234 A CB -0.662 18.432 19.000 0.156 0.000 0.787 234 A HN 0.702 nan 8.150 nan 0.000 0.465 235 V N -1.585 118.342 119.914 0.022 0.000 2.720 235 V HA -0.190 3.931 4.120 0.002 0.000 0.256 235 V C 2.232 178.324 176.094 -0.003 0.000 1.082 235 V CA 2.505 64.816 62.300 0.019 0.000 1.101 235 V CB -2.034 29.812 31.823 0.039 0.000 0.693 235 V HN 0.683 nan 8.190 nan 0.000 0.479 236 T N -2.805 111.718 114.554 -0.052 0.000 3.023 236 T HA -0.018 4.333 4.350 0.002 0.000 0.266 236 T C 1.207 175.700 174.700 -0.345 0.000 1.093 236 T CA 0.774 62.768 62.100 -0.177 0.000 1.129 236 T CB -0.560 68.184 68.868 -0.207 0.000 0.899 236 T HN 0.635 nan 8.240 nan 0.000 0.491 237 K N 0.714 120.751 120.400 -0.604 0.000 3.020 237 K HA -0.147 4.174 4.320 0.002 0.000 0.266 237 K C -0.327 175.724 176.600 -0.915 0.000 1.067 237 K CA 0.453 55.895 56.287 -1.408 0.000 0.780 237 K CB -2.077 29.877 32.500 -0.910 0.000 1.220 237 K HN 0.504 nan 8.250 nan 0.000 0.483 238 L N -0.872 120.097 121.223 -0.424 0.000 2.279 238 L HA 0.515 4.857 4.340 0.002 0.000 0.262 238 L C -2.215 174.663 176.870 0.013 0.000 1.019 238 L CA -2.678 52.069 54.840 -0.156 0.000 0.823 238 L CB 1.402 43.366 42.059 -0.159 0.000 1.358 238 L HN -0.267 nan 8.230 nan 0.000 0.432 239 P HA -0.015 nan 4.420 nan 0.000 0.268 239 P C -1.231 176.081 177.300 0.019 0.000 1.208 239 P CA -0.308 62.816 63.100 0.040 0.000 0.777 239 P CB 0.493 32.203 31.700 0.017 0.000 0.875 240 C N 2.016 121.325 119.300 0.016 0.000 2.561 240 C HA 0.633 5.094 4.460 0.002 0.000 0.319 240 C C -0.295 174.709 174.990 0.023 0.000 1.198 240 C CA -0.006 59.010 59.018 -0.003 0.000 1.665 240 C CB 0.782 28.510 27.740 -0.020 0.000 2.258 240 C HN 0.529 nan 8.230 nan 0.000 0.493 241 T N 5.793 120.366 114.554 0.032 0.000 2.794 241 T HA 0.547 4.898 4.350 0.002 0.000 0.280 241 T C -0.583 174.183 174.700 0.110 0.000 0.987 241 T CA -0.152 62.023 62.100 0.124 0.000 0.993 241 T CB 0.697 69.655 68.868 0.150 0.000 0.939 241 T HN 0.606 nan 8.240 nan 0.000 0.449 242 L N 4.066 125.407 121.223 0.197 0.000 2.341 242 L HA 0.660 5.002 4.340 0.002 0.000 0.278 242 L C 0.216 177.246 176.870 0.267 0.000 1.005 242 L CA -0.891 54.072 54.840 0.205 0.000 0.818 242 L CB 1.714 43.904 42.059 0.218 0.000 1.259 242 L HN 0.411 nan 8.230 nan 0.000 0.418 243 R N 3.472 124.128 120.500 0.260 0.000 2.744 243 R HA 0.764 5.105 4.340 0.002 0.000 0.279 243 R C -1.262 175.145 176.300 0.179 0.000 0.977 243 R CA -0.728 55.496 56.100 0.206 0.000 0.906 243 R CB 2.938 33.303 30.300 0.107 0.000 1.197 243 R HN 0.504 nan 8.270 nan 0.000 0.463 244 I N 2.528 123.181 120.570 0.139 0.000 2.498 244 I HA 0.426 4.598 4.170 0.002 0.000 0.290 244 I C -0.277 175.895 176.117 0.092 0.000 1.032 244 I CA -1.214 60.155 61.300 0.114 0.000 1.073 244 I CB 2.068 40.123 38.000 0.091 0.000 1.251 244 I HN 0.313 nan 8.210 nan 0.000 0.426 245 V N 1.290 121.258 119.914 0.091 0.000 2.815 245 V HA 0.708 4.830 4.120 0.002 0.000 0.314 245 V C -0.267 175.870 176.094 0.072 0.000 1.064 245 V CA -0.376 61.969 62.300 0.075 0.000 0.952 245 V CB 1.799 33.668 31.823 0.076 0.000 1.020 245 V HN 0.738 nan 8.190 nan 0.000 0.439 246 T N 2.881 117.470 114.554 0.059 0.000 2.934 246 T HA 0.616 4.968 4.350 0.002 0.000 0.328 246 T C -0.043 174.686 174.700 0.048 0.000 1.068 246 T CA 0.186 62.317 62.100 0.053 0.000 1.018 246 T CB 1.206 70.097 68.868 0.038 0.000 1.009 246 T HN 1.131 nan 8.240 nan 0.000 0.471 247 E N 1.156 121.393 120.200 0.062 0.000 3.459 247 E HA 0.108 4.459 4.350 0.002 0.000 0.235 247 E C 1.188 177.818 176.600 0.052 0.000 1.213 247 E CA -0.232 56.195 56.400 0.046 0.000 1.399 247 E CB -0.308 29.421 29.700 0.048 0.000 2.801 247 E HN 0.321 nan 8.360 nan 0.000 0.781 248 H N 0.799 119.887 119.070 0.029 0.000 2.426 248 H HA -0.025 4.532 4.556 0.002 0.000 0.298 248 H C 0.111 175.460 175.328 0.034 0.000 1.107 248 H CA 2.137 58.202 56.048 0.029 0.000 1.298 248 H CB 0.410 30.190 29.762 0.030 0.000 1.377 248 H HN 0.324 nan 8.280 nan 0.000 0.519 249 D N -2.087 118.422 120.400 0.181 0.000 3.485 249 D HA 0.010 4.651 4.640 0.002 0.000 0.358 249 D C -0.967 175.391 176.300 0.097 0.000 1.487 249 D CA -0.304 53.767 54.000 0.119 0.000 0.922 249 D CB 0.770 41.648 40.800 0.129 0.000 1.479 249 D HN -0.052 nan 8.370 nan 0.000 0.567 250 T N 1.179 115.782 114.554 0.081 0.000 2.749 250 T HA 0.625 4.977 4.350 0.002 0.000 0.287 250 T C -0.343 174.412 174.700 0.092 0.000 0.970 250 T CA -0.290 61.854 62.100 0.074 0.000 0.980 250 T CB 0.521 69.418 68.868 0.048 0.000 0.924 250 T HN 0.271 nan 8.240 nan 0.000 0.456 251 L N 4.168 125.458 121.223 0.111 0.000 2.445 251 L HA 0.760 5.101 4.340 0.002 0.000 0.262 251 L C -1.795 175.168 176.870 0.156 0.000 0.974 251 L CA -1.166 53.763 54.840 0.147 0.000 0.822 251 L CB 1.993 44.164 42.059 0.187 0.000 1.339 251 L HN 0.493 nan 8.230 nan 0.000 0.409 252 L N 4.101 125.425 121.223 0.169 0.000 2.296 252 L HA 0.488 4.829 4.340 0.002 0.000 0.286 252 L C -1.564 175.417 176.870 0.185 0.000 1.023 252 L CA -0.075 54.865 54.840 0.168 0.000 0.812 252 L CB 1.338 43.487 42.059 0.149 0.000 1.223 252 L HN 0.585 nan 8.230 nan 0.000 0.421 253 Y N 5.133 125.436 120.300 0.004 0.000 2.335 253 Y HA 0.742 5.293 4.550 0.002 0.000 0.338 253 Y C -1.319 174.525 175.900 -0.093 0.000 0.977 253 Y CA -0.708 57.298 58.100 -0.156 0.000 1.114 253 Y CB 1.582 39.924 38.460 -0.196 0.000 1.182 253 Y HN 0.394 nan 8.280 nan 0.000 0.463 254 V N 5.727 125.258 119.914 -0.640 0.000 2.525 254 V HA 0.904 5.026 4.120 0.002 0.000 0.299 254 V C -0.713 174.990 176.094 -0.651 0.000 1.034 254 V CA -0.401 61.648 62.300 -0.418 0.000 0.863 254 V CB 1.051 32.787 31.823 -0.145 0.000 0.999 254 V HN 0.979 nan 8.190 nan 0.000 0.423 255 A N 3.284 125.806 122.820 -0.497 0.000 2.572 255 A HA 0.981 5.302 4.320 0.002 0.000 0.295 255 A C -0.732 176.751 177.584 -0.169 0.000 1.072 255 A CA -0.521 51.274 52.037 -0.404 0.000 0.691 255 A CB 2.386 21.092 19.000 -0.490 0.000 1.291 255 A HN 0.838 nan 8.150 nan 0.000 0.404 256 S N -0.565 115.063 115.700 -0.119 0.000 2.596 256 S HA 0.881 5.352 4.470 0.002 0.000 0.270 256 S C -1.174 173.368 174.600 -0.098 0.000 1.155 256 S CA -0.525 57.626 58.200 -0.082 0.000 0.827 256 S CB 1.310 64.470 63.200 -0.067 0.000 1.130 256 S HN 1.383 nan 8.310 nan 0.000 0.467 257 R N 0.847 121.261 120.500 -0.144 0.000 2.692 257 R HA 0.648 4.989 4.340 0.002 0.000 0.269 257 R C -1.382 174.731 176.300 -0.312 0.000 1.030 257 R CA -0.894 55.066 56.100 -0.232 0.000 0.882 257 R CB 0.605 30.820 30.300 -0.141 0.000 1.250 257 R HN 0.684 nan 8.270 nan 0.000 0.465 258 N N -0.673 117.745 118.700 -0.470 0.000 3.379 258 N HA 0.313 5.054 4.740 0.002 0.000 0.350 258 N C 0.449 175.781 175.510 -0.296 0.000 1.553 258 N CA -0.458 52.364 53.050 -0.380 0.000 0.712 258 N CB 0.150 38.360 38.487 -0.461 0.000 1.880 258 N HN 0.642 nan 8.380 nan 0.000 0.648 259 G N -1.095 107.578 108.800 -0.212 0.000 2.920 259 G HA2 0.124 4.085 3.960 0.002 0.000 0.208 259 G HA3 0.124 4.085 3.960 0.002 0.000 0.208 259 G C 0.701 175.552 174.900 -0.083 0.000 1.159 259 G CA 0.237 45.266 45.100 -0.118 0.000 0.784 259 G HN 0.372 nan 8.290 nan 0.000 0.535 260 L N -1.244 119.886 121.223 -0.155 0.000 2.537 260 L HA 0.415 4.756 4.340 0.002 0.000 0.224 260 L C 0.338 177.273 176.870 0.109 0.000 1.065 260 L CA 0.125 54.978 54.840 0.021 0.000 0.860 260 L CB 0.161 42.291 42.059 0.118 0.000 1.086 260 L HN 0.319 nan 8.230 nan 0.000 0.482 261 F N -2.169 117.711 119.950 -0.115 0.000 2.770 261 F HA 0.747 5.276 4.527 0.002 0.000 0.313 261 F C -1.270 174.430 175.800 -0.167 0.000 1.154 261 F CA -1.459 56.407 58.000 -0.224 0.000 0.923 261 F CB 0.735 39.410 39.000 -0.542 0.000 1.301 261 F HN -0.291 nan 8.300 nan 0.000 0.449 262 A N 1.202 124.069 122.820 0.079 0.000 2.355 262 A HA 0.821 5.142 4.320 0.002 0.000 0.317 262 A C -1.704 175.947 177.584 0.112 0.000 1.094 262 A CA -0.955 51.105 52.037 0.038 0.000 0.764 262 A CB 1.648 20.661 19.000 0.022 0.000 1.230 262 A HN 0.934 nan 8.150 nan 0.000 0.448 263 V N 2.313 122.272 119.914 0.074 0.000 2.417 263 V HA 0.469 4.590 4.120 0.002 0.000 0.291 263 V C -0.203 175.849 176.094 -0.069 0.000 1.024 263 V CA -0.299 62.013 62.300 0.020 0.000 0.861 263 V CB 1.121 32.954 31.823 0.017 0.000 0.985 263 V HN 0.969 nan 8.190 nan 0.000 0.436 264 E N 3.639 123.801 120.200 -0.064 0.000 2.272 264 E HA 0.568 4.919 4.350 0.002 0.000 0.269 264 E C -1.360 175.110 176.600 -0.216 0.000 0.877 264 E CA -0.809 55.453 56.400 -0.231 0.000 0.755 264 E CB 2.307 31.996 29.700 -0.018 0.000 1.192 264 E HN 0.796 nan 8.360 nan 0.000 0.422 265 N N 1.332 119.732 118.700 -0.499 0.000 2.225 265 N HA 0.526 5.268 4.740 0.002 0.000 0.298 265 N C -1.626 173.651 175.510 -0.388 0.000 1.076 265 N CA -0.608 52.307 53.050 -0.226 0.000 0.792 265 N CB 1.400 39.810 38.487 -0.129 0.000 1.498 265 N HN 0.227 nan 8.380 nan 0.000 0.474 266 F N 1.236 121.229 119.950 0.071 0.000 2.553 266 F HA 0.465 4.994 4.527 0.002 0.000 0.335 266 F C -1.063 174.810 175.800 0.122 0.000 1.148 266 F CA -0.659 57.424 58.000 0.137 0.000 0.963 266 F CB 0.964 40.052 39.000 0.146 0.000 1.217 266 F HN 0.122 nan 8.300 nan 0.000 0.441 267 L N 3.123 124.502 121.223 0.261 0.000 2.305 267 L HA 0.541 4.882 4.340 0.002 0.000 0.284 267 L C 0.228 177.219 176.870 0.202 0.000 1.013 267 L CA -0.165 54.808 54.840 0.222 0.000 0.819 267 L CB 1.783 43.964 42.059 0.204 0.000 1.227 267 L HN 0.492 nan 8.230 nan 0.000 0.417 268 T N 1.897 116.575 114.554 0.207 0.000 2.889 268 T HA 0.172 4.523 4.350 0.002 0.000 0.291 268 T C 0.082 174.826 174.700 0.073 0.000 0.995 268 T CA -0.442 61.756 62.100 0.162 0.000 1.092 268 T CB 0.852 69.853 68.868 0.222 0.000 0.954 268 T HN 0.578 nan 8.240 nan 0.000 0.506 269 E N 2.581 122.800 120.200 0.031 0.000 2.452 269 E HA 0.117 4.468 4.350 0.002 0.000 0.261 269 E C -0.001 176.514 176.600 -0.142 0.000 0.987 269 E CA 0.450 56.835 56.400 -0.025 0.000 0.926 269 E CB 0.361 30.058 29.700 -0.006 0.000 0.934 269 E HN 0.662 nan 8.360 nan 0.000 0.452 270 E N 0.000 120.119 120.200 -0.135 0.000 2.725 270 E HA 0.000 4.351 4.350 0.002 0.000 0.291 270 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 270 E CB 0.000 29.535 29.700 -0.275 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440