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 2bty_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIDTVNVLL EALPYIKEFY GKTFVIKFGG SAMKQENAKK AFIQDIILLK DATA SEQUENCE YTGIKPIIVH GGGPAISQMM KDLGIEPVFK NGHRVTDEKT MEIVEMVLVG DATA SEQUENCE KINKEIVMNL NLHGGRAVGI CGKDSKLIVA EKETKHGDIG YVGKVKKVNP DATA SEQUENCE EILHALIEND YIPVIAPVGI GEDGHSYNIN ADTAAAEIAK SLMAEKLILL DATA SEQUENCE TDVDGVLKDG KLISTLTPDE AEELIRDGTV TGGMIPKVEC AVSAVRGGVG DATA SEQUENCE AVHIINGGLE HAILLEIFSR KGIGTMIKEL EG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 1.175 121.674 120.500 -0.000 0.000 2.311 2 R HA -0.269 4.070 4.340 -0.001 0.000 0.255 2 R C 1.347 177.647 176.300 0.001 0.000 1.101 2 R CA 2.733 58.832 56.100 -0.001 0.000 0.948 2 R CB -1.019 29.281 30.300 -0.001 0.000 0.943 2 R HN 0.754 nan 8.270 nan 0.000 0.448 3 I N 0.684 121.255 120.570 0.002 0.000 2.236 3 I HA -0.334 3.836 4.170 -0.001 0.000 0.249 3 I C 1.796 177.916 176.117 0.006 0.000 1.102 3 I CA 1.462 62.765 61.300 0.004 0.000 1.365 3 I CB -0.560 37.443 38.000 0.005 0.000 1.051 3 I HN 0.236 nan 8.210 nan 0.000 0.420 4 D N 0.550 120.954 120.400 0.006 0.000 2.085 4 D HA -0.119 4.520 4.640 -0.001 0.000 0.199 4 D C 2.225 178.529 176.300 0.008 0.000 0.981 4 D CA 1.803 55.808 54.000 0.009 0.000 0.834 4 D CB -0.583 40.222 40.800 0.008 0.000 0.992 4 D HN 0.264 nan 8.370 nan 0.000 0.457 5 T N 1.469 116.025 114.554 0.003 0.000 2.685 5 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 5 T C 2.253 176.954 174.700 0.001 0.000 1.034 5 T CA 0.986 63.085 62.100 -0.001 0.000 1.149 5 T CB -0.389 68.476 68.868 -0.005 0.000 0.860 5 T HN -0.037 nan 8.240 nan 0.000 0.449 6 V N 1.964 121.879 119.914 0.002 0.000 2.307 6 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 6 V C 2.240 178.339 176.094 0.007 0.000 1.045 6 V CA 1.730 64.031 62.300 0.002 0.000 1.024 6 V CB -0.697 31.126 31.823 0.000 0.000 0.651 6 V HN 0.577 nan 8.190 nan 0.000 0.449 7 N N 0.097 118.804 118.700 0.011 0.000 2.104 7 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 7 N C 1.733 177.261 175.510 0.029 0.000 1.024 7 N CA 1.435 54.496 53.050 0.018 0.000 0.853 7 N CB -0.170 38.330 38.487 0.021 0.000 1.008 7 N HN 0.337 nan 8.380 nan 0.000 0.424 8 V N 1.629 121.561 119.914 0.030 0.000 2.427 8 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 8 V C 2.154 178.278 176.094 0.050 0.000 1.051 8 V CA 1.283 63.610 62.300 0.046 0.000 1.048 8 V CB -0.453 31.390 31.823 0.033 0.000 0.666 8 V HN 0.292 nan 8.190 nan 0.000 0.456 9 L N -0.820 120.419 121.223 0.025 0.000 2.131 9 L HA -0.048 4.291 4.340 -0.001 0.000 0.206 9 L C 2.295 179.176 176.870 0.018 0.000 1.087 9 L CA 1.149 55.999 54.840 0.018 0.000 0.767 9 L CB -0.395 41.663 42.059 -0.001 0.000 0.917 9 L HN 0.273 nan 8.230 nan 0.000 0.441 10 L N -0.244 120.985 121.223 0.010 0.000 2.362 10 L HA -0.182 4.157 4.340 -0.001 0.000 0.219 10 L C 2.375 179.239 176.870 -0.010 0.000 1.134 10 L CA 1.068 55.905 54.840 -0.005 0.000 0.807 10 L CB -0.261 41.794 42.059 -0.006 0.000 0.927 10 L HN 0.381 nan 8.230 nan 0.000 0.447 11 E N -0.238 119.977 120.200 0.025 0.000 2.389 11 E HA -0.016 4.333 4.350 -0.001 0.000 0.199 11 E C 2.057 178.726 176.600 0.115 0.000 0.978 11 E CA 0.676 57.102 56.400 0.043 0.000 0.912 11 E CB 0.310 30.066 29.700 0.093 0.000 0.907 11 E HN 0.369 nan 8.360 nan 0.000 0.494 12 A N 1.135 124.058 122.820 0.171 0.000 1.871 12 A HA 0.063 4.382 4.320 -0.001 0.000 0.211 12 A C 2.083 179.823 177.584 0.260 0.000 1.207 12 A CA 0.227 52.468 52.037 0.340 0.000 0.620 12 A CB -0.575 18.573 19.000 0.247 0.000 0.860 12 A HN 0.239 nan 8.150 nan 0.000 0.450 13 L N -0.216 121.068 121.223 0.102 0.000 2.064 13 L HA -0.201 4.138 4.340 -0.001 0.000 0.216 13 L C -0.478 176.403 176.870 0.020 0.000 1.077 13 L CA 1.950 56.824 54.840 0.056 0.000 0.766 13 L CB -1.755 40.307 42.059 0.005 0.000 0.890 13 L HN 0.253 nan 8.230 nan 0.000 0.435 14 P HA -0.185 nan 4.420 nan 0.000 0.218 14 P C 1.294 178.457 177.300 -0.228 0.000 1.148 14 P CA 1.464 64.448 63.100 -0.193 0.000 0.822 14 P CB -0.029 31.478 31.700 -0.321 0.000 0.784 15 Y N -1.361 118.914 120.300 -0.042 0.000 2.314 15 Y HA -0.063 4.487 4.550 -0.001 0.000 0.293 15 Y C 2.246 178.088 175.900 -0.097 0.000 1.129 15 Y CA 0.305 58.261 58.100 -0.240 0.000 1.201 15 Y CB -0.581 37.804 38.460 -0.125 0.000 0.999 15 Y HN -0.122 nan 8.280 nan 0.000 0.541 16 I N 0.427 121.201 120.570 0.340 0.000 2.286 16 I HA -0.328 3.841 4.170 -0.001 0.000 0.248 16 I C 2.520 178.763 176.117 0.211 0.000 1.115 16 I CA 1.466 62.987 61.300 0.368 0.000 1.392 16 I CB -0.295 37.863 38.000 0.263 0.000 1.065 16 I HN 0.201 nan 8.210 nan 0.000 0.418 17 K N 1.681 122.131 120.400 0.083 0.000 2.001 17 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 17 K C 2.040 178.673 176.600 0.055 0.000 1.048 17 K CA 2.068 58.380 56.287 0.042 0.000 0.932 17 K CB -0.147 32.340 32.500 -0.022 0.000 0.715 17 K HN 0.452 nan 8.250 nan 0.000 0.437 18 E N -0.613 119.550 120.200 -0.062 0.000 2.274 18 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 18 E C 1.319 177.971 176.600 0.087 0.000 0.996 18 E CA 0.797 57.156 56.400 -0.068 0.000 0.840 18 E CB -0.177 29.396 29.700 -0.212 0.000 0.772 18 E HN 0.458 nan 8.360 nan 0.000 0.491 19 F N -0.208 119.870 119.950 0.213 0.000 2.749 19 F HA 0.141 4.667 4.527 -0.001 0.000 0.300 19 F C 0.478 176.331 175.800 0.088 0.000 1.103 19 F CA -1.048 57.051 58.000 0.164 0.000 1.342 19 F CB 0.271 39.367 39.000 0.160 0.000 1.098 19 F HN -0.006 nan 8.300 nan 0.000 0.586 20 Y N 1.628 122.045 120.300 0.196 0.000 2.717 20 Y HA 0.232 4.782 4.550 -0.001 0.000 0.330 20 Y C 1.218 177.168 175.900 0.084 0.000 1.217 20 Y CA 0.612 58.778 58.100 0.110 0.000 1.506 20 Y CB 0.475 38.982 38.460 0.079 0.000 1.268 20 Y HN 0.312 nan 8.280 nan 0.000 0.561 21 G N 3.744 112.133 108.800 -0.683 0.000 2.212 21 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.266 21 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.266 21 G C 0.359 175.165 174.900 -0.157 0.000 0.978 21 G CA 0.298 45.143 45.100 -0.426 0.000 0.632 21 G HN 0.517 nan 8.290 nan 0.000 0.537 22 K N 0.742 121.091 120.400 -0.085 0.000 2.138 22 K HA 0.547 4.866 4.320 -0.001 0.000 0.251 22 K C 0.248 176.796 176.600 -0.088 0.000 1.015 22 K CA 0.041 56.328 56.287 0.001 0.000 0.917 22 K CB 0.601 33.197 32.500 0.161 0.000 1.021 22 K HN 0.133 nan 8.250 nan 0.000 0.485 23 T N 1.775 116.353 114.554 0.040 0.000 2.824 23 T HA 0.497 4.847 4.350 -0.001 0.000 0.280 23 T C -0.415 174.465 174.700 0.300 0.000 0.995 23 T CA -0.410 61.720 62.100 0.050 0.000 1.009 23 T CB 0.262 69.156 68.868 0.044 0.000 0.955 23 T HN 0.242 nan 8.240 nan 0.000 0.452 24 F N 2.227 122.123 119.950 -0.090 0.000 2.445 24 F HA 0.405 4.931 4.527 -0.001 0.000 0.348 24 F C -0.056 175.707 175.800 -0.062 0.000 1.125 24 F CA -1.202 56.735 58.000 -0.104 0.000 0.983 24 F CB 1.561 40.471 39.000 -0.150 0.000 1.198 24 F HN 0.160 nan 8.300 nan 0.000 0.436 25 V N 5.629 125.612 119.914 0.115 0.000 2.408 25 V HA 0.219 4.338 4.120 -0.001 0.000 0.267 25 V C -0.022 176.114 176.094 0.070 0.000 1.047 25 V CA -0.253 62.089 62.300 0.070 0.000 0.937 25 V CB 0.980 32.823 31.823 0.034 0.000 0.999 25 V HN 0.447 nan 8.190 nan 0.000 0.472 26 I N 5.349 125.980 120.570 0.101 0.000 2.362 26 I HA 0.420 4.589 4.170 -0.001 0.000 0.289 26 I C -0.052 176.163 176.117 0.163 0.000 0.994 26 I CA -0.633 60.749 61.300 0.136 0.000 1.158 26 I CB 1.756 39.876 38.000 0.200 0.000 1.315 26 I HN 0.463 nan 8.210 nan 0.000 0.451 27 K N 6.972 127.453 120.400 0.136 0.000 2.262 27 K HA 0.324 4.643 4.320 -0.001 0.000 0.282 27 K C -1.289 175.421 176.600 0.184 0.000 1.066 27 K CA -0.062 56.303 56.287 0.131 0.000 0.901 27 K CB 0.338 32.874 32.500 0.060 0.000 1.089 27 K HN 0.335 nan 8.250 nan 0.000 0.476 28 F N 5.068 125.022 119.950 0.007 0.000 2.375 28 F HA 0.520 5.046 4.527 -0.001 0.000 0.362 28 F C 0.688 176.434 175.800 -0.091 0.000 1.129 28 F CA -0.672 57.260 58.000 -0.114 0.000 1.154 28 F CB 0.350 39.307 39.000 -0.071 0.000 1.205 28 F HN 0.715 nan 8.300 nan 0.000 0.513 29 G N 3.035 111.650 108.800 -0.309 0.000 2.735 29 G HA2 0.337 4.297 3.960 -0.001 0.000 0.192 29 G HA3 0.337 4.297 3.960 -0.001 0.000 0.192 29 G C 0.992 175.612 174.900 -0.467 0.000 1.547 29 G CA -0.007 44.906 45.100 -0.312 0.000 1.080 29 G HN 0.784 nan 8.290 nan 0.000 0.569 30 G N -1.248 107.370 108.800 -0.303 0.000 2.576 30 G HA2 0.049 4.009 3.960 -0.001 0.000 0.210 30 G HA3 0.049 4.009 3.960 -0.001 0.000 0.210 30 G C 1.965 176.710 174.900 -0.258 0.000 1.143 30 G CA 1.432 46.369 45.100 -0.272 0.000 0.819 30 G HN 0.602 nan 8.290 nan 0.000 0.534 31 S N 1.057 116.632 115.700 -0.209 0.000 2.343 31 S HA 0.011 4.480 4.470 -0.001 0.000 0.219 31 S C 2.700 177.195 174.600 -0.174 0.000 1.033 31 S CA 1.700 59.808 58.200 -0.154 0.000 1.014 31 S CB -0.557 62.581 63.200 -0.104 0.000 0.915 31 S HN 0.486 nan 8.310 nan 0.000 0.435 32 A N 0.729 123.418 122.820 -0.218 0.000 2.186 32 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 32 A C 2.033 179.517 177.584 -0.168 0.000 1.159 32 A CA 1.550 53.495 52.037 -0.154 0.000 0.680 32 A CB -0.539 18.382 19.000 -0.131 0.000 0.787 32 A HN 0.694 nan 8.150 nan 0.000 0.467 33 M N -2.502 116.848 119.600 -0.417 0.000 2.382 33 M HA 0.167 4.647 4.480 -0.001 0.000 0.247 33 M C 1.526 177.739 176.300 -0.144 0.000 1.104 33 M CA 0.750 55.847 55.300 -0.337 0.000 1.030 33 M CB 0.275 32.459 32.600 -0.693 0.000 1.424 33 M HN 0.190 nan 8.290 nan 0.000 0.486 34 K N 0.790 121.111 120.400 -0.132 0.000 2.141 34 K HA 0.108 4.427 4.320 -0.001 0.000 0.202 34 K C -0.143 176.433 176.600 -0.039 0.000 1.045 34 K CA 0.968 57.208 56.287 -0.079 0.000 0.971 34 K CB 0.305 32.755 32.500 -0.083 0.000 0.795 34 K HN 0.228 nan 8.250 nan 0.000 0.459 35 Q N 1.294 121.075 119.800 -0.031 0.000 2.296 35 Q HA 0.123 4.462 4.340 -0.001 0.000 0.257 35 Q C 0.330 176.335 176.000 0.009 0.000 0.942 35 Q CA -0.103 55.694 55.803 -0.010 0.000 0.939 35 Q CB 1.551 30.283 28.738 -0.011 0.000 1.198 35 Q HN 0.044 nan 8.270 nan 0.000 0.429 36 E N 1.847 122.055 120.200 0.015 0.000 2.219 36 E HA -0.221 4.129 4.350 -0.001 0.000 0.198 36 E C 0.495 177.111 176.600 0.027 0.000 0.998 36 E CA 1.072 57.489 56.400 0.028 0.000 0.818 36 E CB 0.176 29.891 29.700 0.024 0.000 0.741 36 E HN 0.557 nan 8.360 nan 0.000 0.477 37 N N 0.006 118.715 118.700 0.015 0.000 2.376 37 N HA -0.022 4.717 4.740 -0.001 0.000 0.177 37 N C 1.631 177.136 175.510 -0.010 0.000 1.024 37 N CA 0.962 54.016 53.050 0.006 0.000 0.893 37 N CB 0.083 38.574 38.487 0.007 0.000 0.980 37 N HN 0.110 nan 8.380 nan 0.000 0.439 38 A N 1.444 124.266 122.820 0.003 0.000 1.935 38 A HA -0.036 4.283 4.320 -0.001 0.000 0.214 38 A C 2.166 179.787 177.584 0.062 0.000 1.178 38 A CA 0.797 52.837 52.037 0.004 0.000 0.640 38 A CB -0.212 18.791 19.000 0.005 0.000 0.825 38 A HN 0.147 nan 8.150 nan 0.000 0.447 39 K N 0.169 120.623 120.400 0.090 0.000 2.148 39 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 39 K C 1.842 178.529 176.600 0.145 0.000 1.050 39 K CA 1.470 57.865 56.287 0.180 0.000 0.942 39 K CB -0.133 32.465 32.500 0.163 0.000 0.724 39 K HN 0.395 nan 8.250 nan 0.000 0.446 40 K N -0.216 120.219 120.400 0.058 0.000 2.103 40 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 40 K C 1.972 178.539 176.600 -0.056 0.000 1.052 40 K CA 1.039 57.331 56.287 0.007 0.000 0.945 40 K CB 0.017 32.517 32.500 0.000 0.000 0.722 40 K HN 0.165 nan 8.250 nan 0.000 0.443 41 A N 0.398 123.150 122.820 -0.114 0.000 2.119 41 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 41 A C 1.779 179.259 177.584 -0.173 0.000 1.152 41 A CA 0.617 52.447 52.037 -0.344 0.000 0.708 41 A CB -0.396 18.135 19.000 -0.781 0.000 0.805 41 A HN 0.327 nan 8.150 nan 0.000 0.460 42 F N 0.322 120.174 119.950 -0.163 0.000 2.149 42 F HA -0.032 4.494 4.527 -0.001 0.000 0.294 42 F C 1.681 177.390 175.800 -0.151 0.000 1.095 42 F CA 1.135 59.063 58.000 -0.120 0.000 1.276 42 F CB -0.202 38.753 39.000 -0.075 0.000 1.023 42 F HN 0.138 nan 8.300 nan 0.000 0.480 43 I N 0.895 121.338 120.570 -0.210 0.000 2.179 43 I HA -0.295 3.874 4.170 -0.001 0.000 0.242 43 I C 2.568 178.491 176.117 -0.322 0.000 1.088 43 I CA 1.532 62.645 61.300 -0.313 0.000 1.357 43 I CB -1.190 36.737 38.000 -0.123 0.000 1.051 43 I HN 0.265 nan 8.210 nan 0.000 0.409 44 Q N 0.188 119.843 119.800 -0.242 0.000 2.152 44 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 44 Q C 1.663 177.567 176.000 -0.160 0.000 0.985 44 Q CA 1.867 57.555 55.803 -0.192 0.000 0.863 44 Q CB 0.012 28.718 28.738 -0.053 0.000 0.904 44 Q HN 0.498 nan 8.270 nan 0.000 0.422 45 D N -0.119 120.188 120.400 -0.155 0.000 2.149 45 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 45 D C 1.813 177.984 176.300 -0.215 0.000 0.972 45 D CA 0.650 54.585 54.000 -0.109 0.000 0.835 45 D CB 0.064 40.841 40.800 -0.039 0.000 0.966 45 D HN 0.291 nan 8.370 nan 0.000 0.476 46 I N 1.458 121.788 120.570 -0.400 0.000 2.226 46 I HA -0.195 3.974 4.170 -0.001 0.000 0.245 46 I C 2.386 178.324 176.117 -0.299 0.000 1.100 46 I CA 0.643 61.717 61.300 -0.377 0.000 1.374 46 I CB -0.767 36.927 38.000 -0.510 0.000 1.057 46 I HN 0.006 nan 8.210 nan 0.000 0.413 47 I N 0.698 121.063 120.570 -0.342 0.000 2.208 47 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 47 I C 2.657 178.435 176.117 -0.564 0.000 1.097 47 I CA 1.471 62.489 61.300 -0.470 0.000 1.363 47 I CB -1.096 36.623 38.000 -0.468 0.000 1.051 47 I HN 0.213 nan 8.210 nan 0.000 0.413 48 L N -0.193 120.828 121.223 -0.338 0.000 2.141 48 L HA -0.176 4.163 4.340 -0.001 0.000 0.209 48 L C 2.598 179.429 176.870 -0.066 0.000 1.094 48 L CA 0.839 55.564 54.840 -0.191 0.000 0.763 48 L CB -0.393 41.608 42.059 -0.096 0.000 0.908 48 L HN 0.210 nan 8.230 nan 0.000 0.437 49 L N -0.260 120.927 121.223 -0.061 0.000 2.056 49 L HA -0.234 4.106 4.340 -0.001 0.000 0.207 49 L C 2.705 179.541 176.870 -0.057 0.000 1.078 49 L CA 1.318 56.152 54.840 -0.011 0.000 0.749 49 L CB -0.487 41.520 42.059 -0.085 0.000 0.901 49 L HN 0.253 nan 8.230 nan 0.000 0.433 50 K N -0.384 119.949 120.400 -0.113 0.000 2.026 50 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 50 K C 2.224 178.896 176.600 0.119 0.000 1.048 50 K CA 1.544 57.797 56.287 -0.057 0.000 0.929 50 K CB -0.126 32.309 32.500 -0.108 0.000 0.713 50 K HN 0.130 nan 8.250 nan 0.000 0.439 51 Y N 0.913 121.199 120.300 -0.025 0.000 2.483 51 Y HA -0.108 4.441 4.550 -0.001 0.000 0.291 51 Y C 2.261 178.176 175.900 0.025 0.000 1.143 51 Y CA 1.393 59.489 58.100 -0.007 0.000 1.289 51 Y CB -0.895 37.552 38.460 -0.021 0.000 0.983 51 Y HN 0.284 nan 8.280 nan 0.000 0.556 52 T N -4.564 110.108 114.554 0.195 0.000 3.086 52 T HA 0.418 4.767 4.350 -0.001 0.000 0.250 52 T C 1.638 176.487 174.700 0.248 0.000 1.074 52 T CA 0.465 62.687 62.100 0.202 0.000 0.988 52 T CB -0.011 68.993 68.868 0.227 0.000 0.988 52 T HN 0.369 nan 8.240 nan 0.000 0.530 53 G N 1.284 110.166 108.800 0.136 0.000 2.141 53 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.231 53 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.231 53 G C -0.078 174.653 174.900 -0.282 0.000 0.984 53 G CA -0.169 44.888 45.100 -0.071 0.000 0.660 53 G HN 0.627 nan 8.290 nan 0.000 0.525 54 I N 0.627 121.079 120.570 -0.197 0.000 2.499 54 I HA 0.363 4.532 4.170 -0.001 0.000 0.296 54 I C 0.172 176.098 176.117 -0.318 0.000 0.992 54 I CA -0.740 60.337 61.300 -0.372 0.000 1.297 54 I CB 1.247 38.878 38.000 -0.615 0.000 1.410 54 I HN -0.210 nan 8.210 nan 0.000 0.507 55 K N 6.540 126.754 120.400 -0.311 0.000 2.290 55 K HA 0.348 4.667 4.320 -0.001 0.000 0.250 55 K C -2.458 174.055 176.600 -0.145 0.000 1.092 55 K CA -1.740 54.438 56.287 -0.182 0.000 1.006 55 K CB 0.556 32.983 32.500 -0.120 0.000 1.549 55 K HN 0.279 nan 8.250 nan 0.000 0.436 56 P HA 0.272 nan 4.420 nan 0.000 0.275 56 P C -0.202 177.087 177.300 -0.018 0.000 1.228 56 P CA -0.241 62.823 63.100 -0.061 0.000 0.786 56 P CB 1.290 32.935 31.700 -0.091 0.000 0.927 57 I N 3.400 123.983 120.570 0.022 0.000 2.534 57 I HA 0.378 4.547 4.170 -0.001 0.000 0.288 57 I C 0.132 176.283 176.117 0.057 0.000 1.077 57 I CA -0.850 60.467 61.300 0.028 0.000 1.051 57 I CB 2.041 40.052 38.000 0.018 0.000 1.234 57 I HN 0.194 nan 8.210 nan 0.000 0.425 58 I N 6.447 127.059 120.570 0.069 0.000 2.377 58 I HA 0.452 4.622 4.170 -0.001 0.000 0.293 58 I C -0.524 175.677 176.117 0.140 0.000 0.987 58 I CA -0.872 60.502 61.300 0.123 0.000 1.185 58 I CB 2.152 40.230 38.000 0.130 0.000 1.341 58 I HN 0.143 nan 8.210 nan 0.000 0.455 59 V N 5.666 125.669 119.914 0.149 0.000 2.443 59 V HA 0.331 4.451 4.120 -0.001 0.000 0.293 59 V C -0.606 175.571 176.094 0.138 0.000 1.021 59 V CA -0.648 61.699 62.300 0.077 0.000 0.848 59 V CB 1.446 33.281 31.823 0.021 0.000 0.998 59 V HN 0.852 nan 8.190 nan 0.000 0.424 60 H N 2.219 121.369 119.070 0.134 0.000 2.676 60 H HA 0.927 5.482 4.556 -0.001 0.000 0.352 60 H C 0.347 175.704 175.328 0.048 0.000 1.193 60 H CA -0.129 56.006 56.048 0.145 0.000 1.243 60 H CB 1.780 31.677 29.762 0.224 0.000 1.751 60 H HN 0.621 nan 8.280 nan 0.000 0.567 61 G N -1.077 107.781 108.800 0.097 0.000 2.945 61 G HA2 0.504 4.464 3.960 -0.001 0.000 0.156 61 G HA3 0.504 4.464 3.960 -0.001 0.000 0.156 61 G C 0.129 175.094 174.900 0.109 0.000 1.375 61 G CA -0.449 44.662 45.100 0.019 0.000 1.039 61 G HN 0.917 nan 8.290 nan 0.000 0.586 62 G N -2.553 106.263 108.800 0.026 0.000 2.861 62 G HA2 0.547 4.507 3.960 -0.001 0.000 0.160 62 G HA3 0.547 4.507 3.960 -0.001 0.000 0.160 62 G C 0.901 175.788 174.900 -0.022 0.000 1.570 62 G CA 1.312 46.429 45.100 0.027 0.000 0.925 62 G HN 2.096 nan 8.290 nan 0.000 0.754 63 G N 0.830 109.612 108.800 -0.030 0.000 2.650 63 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.264 63 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.264 63 G C -0.953 173.925 174.900 -0.036 0.000 1.263 63 G CA 0.870 45.944 45.100 -0.042 0.000 0.960 63 G HN 0.620 nan 8.290 nan 0.000 0.548 64 P HA 0.022 nan 4.420 nan 0.000 0.215 64 P C 2.340 179.625 177.300 -0.025 0.000 1.157 64 P CA 3.386 66.467 63.100 -0.033 0.000 0.874 64 P CB -0.404 31.273 31.700 -0.037 0.000 0.790 65 A N -0.744 122.062 122.820 -0.023 0.000 1.917 65 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 65 A C 2.209 179.786 177.584 -0.011 0.000 1.182 65 A CA 1.769 53.797 52.037 -0.015 0.000 0.633 65 A CB -1.631 17.363 19.000 -0.010 0.000 0.819 65 A HN 0.129 nan 8.150 nan 0.000 0.448 66 I N -0.524 120.039 120.570 -0.011 0.000 2.142 66 I HA -0.225 3.944 4.170 -0.001 0.000 0.240 66 I C 2.739 178.846 176.117 -0.017 0.000 1.078 66 I CA 1.499 62.793 61.300 -0.011 0.000 1.343 66 I CB -0.658 37.334 38.000 -0.013 0.000 1.046 66 I HN 0.230 nan 8.210 nan 0.000 0.405 67 S N 0.279 115.966 115.700 -0.021 0.000 2.365 67 S HA -0.321 4.148 4.470 -0.001 0.000 0.225 67 S C 1.961 176.551 174.600 -0.016 0.000 1.039 67 S CA 1.823 60.010 58.200 -0.022 0.000 1.033 67 S CB -0.420 62.766 63.200 -0.024 0.000 0.887 67 S HN 0.389 nan 8.310 nan 0.000 0.447 68 Q N 0.592 120.383 119.800 -0.014 0.000 2.135 68 Q HA -0.079 4.260 4.340 -0.001 0.000 0.204 68 Q C 2.058 178.052 176.000 -0.009 0.000 0.981 68 Q CA 1.461 57.258 55.803 -0.011 0.000 0.856 68 Q CB -0.375 28.356 28.738 -0.011 0.000 0.902 68 Q HN 0.434 nan 8.270 nan 0.000 0.425 69 M N -0.999 118.595 119.600 -0.009 0.000 2.159 69 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 69 M C 1.477 177.772 176.300 -0.008 0.000 1.063 69 M CA 1.488 56.783 55.300 -0.008 0.000 1.110 69 M CB -0.234 32.362 32.600 -0.007 0.000 1.374 69 M HN 0.251 nan 8.290 nan 0.000 0.411 70 M N -0.040 119.554 119.600 -0.011 0.000 2.065 70 M HA -0.244 4.235 4.480 -0.001 0.000 0.259 70 M C 2.045 178.340 176.300 -0.008 0.000 1.069 70 M CA 1.919 57.212 55.300 -0.012 0.000 1.110 70 M CB -1.458 31.131 32.600 -0.018 0.000 1.328 70 M HN 0.274 nan 8.290 nan 0.000 0.405 71 K N 0.131 120.526 120.400 -0.007 0.000 2.057 71 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 71 K C 1.373 177.971 176.600 -0.003 0.000 1.049 71 K CA 1.411 57.695 56.287 -0.004 0.000 0.931 71 K CB -0.294 32.203 32.500 -0.004 0.000 0.714 71 K HN 0.302 nan 8.250 nan 0.000 0.440 72 D N 0.368 120.765 120.400 -0.004 0.000 2.378 72 D HA -0.079 4.561 4.640 -0.001 0.000 0.222 72 D C 1.056 177.355 176.300 -0.003 0.000 0.980 72 D CA 0.642 54.640 54.000 -0.003 0.000 0.907 72 D CB 0.170 40.968 40.800 -0.004 0.000 0.899 72 D HN -0.000 nan 8.370 nan 0.000 0.527 73 L N -0.980 120.241 121.223 -0.003 0.000 2.766 73 L HA 0.337 4.676 4.340 -0.001 0.000 0.242 73 L C 1.428 178.298 176.870 -0.001 0.000 1.136 73 L CA 0.377 55.215 54.840 -0.003 0.000 0.933 73 L CB -0.051 42.006 42.059 -0.004 0.000 1.241 73 L HN 0.137 nan 8.230 nan 0.000 0.522 74 G N 0.463 109.263 108.800 -0.001 0.000 2.179 74 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.257 74 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.257 74 G C 0.383 175.284 174.900 0.002 0.000 1.010 74 G CA 0.323 45.424 45.100 0.001 0.000 0.736 74 G HN 0.169 nan 8.290 nan 0.000 0.513 75 I N 1.128 121.697 120.570 -0.001 0.000 2.352 75 I HA 0.293 4.462 4.170 -0.001 0.000 0.290 75 I C 0.165 176.280 176.117 -0.004 0.000 1.036 75 I CA -0.618 60.680 61.300 -0.003 0.000 1.336 75 I CB 1.026 39.021 38.000 -0.008 0.000 1.407 75 I HN 0.081 nan 8.210 nan 0.000 0.497 76 E N 7.442 127.643 120.200 0.001 0.000 2.197 76 E HA 0.441 4.791 4.350 -0.001 0.000 0.281 76 E C -2.031 174.566 176.600 -0.004 0.000 0.995 76 E CA -1.873 54.533 56.400 0.009 0.000 0.808 76 E CB 0.607 30.322 29.700 0.024 0.000 1.093 76 E HN 0.325 nan 8.360 nan 0.000 0.394 77 P HA 0.044 nan 4.420 nan 0.000 0.271 77 P C -0.766 176.486 177.300 -0.080 0.000 1.233 77 P CA -0.101 62.942 63.100 -0.096 0.000 0.795 77 P CB 0.534 32.174 31.700 -0.099 0.000 0.936 78 V N 0.835 120.593 119.914 -0.260 0.000 2.932 78 V HA 0.441 4.561 4.120 -0.001 0.000 0.307 78 V C -0.911 174.982 176.094 -0.335 0.000 1.147 78 V CA -0.437 61.791 62.300 -0.120 0.000 0.951 78 V CB 1.748 33.532 31.823 -0.065 0.000 1.031 78 V HN 0.306 nan 8.190 nan 0.000 0.426 79 F N 2.255 122.203 119.950 -0.003 0.000 2.520 79 F HA 0.622 5.149 4.527 -0.001 0.000 0.322 79 F C 0.697 176.496 175.800 -0.001 0.000 1.103 79 F CA -0.801 57.203 58.000 0.007 0.000 0.926 79 F CB 2.204 41.215 39.000 0.017 0.000 1.154 79 F HN 0.324 nan 8.300 nan 0.000 0.453 80 K N 1.229 121.715 120.400 0.143 0.000 2.826 80 K HA 0.119 4.439 4.320 -0.001 0.000 0.206 80 K C -0.455 176.193 176.600 0.079 0.000 1.116 80 K CA -0.453 55.878 56.287 0.074 0.000 1.045 80 K CB 0.260 32.767 32.500 0.012 0.000 0.758 80 K HN 0.721 nan 8.250 nan 0.000 0.465 81 N N 0.816 119.601 118.700 0.141 0.000 2.596 81 N HA -0.267 4.472 4.740 -0.001 0.000 0.299 81 N C 0.290 175.852 175.510 0.086 0.000 1.361 81 N CA 1.128 54.260 53.050 0.137 0.000 0.708 81 N CB 0.011 38.545 38.487 0.080 0.000 1.039 81 N HN 0.708 nan 8.380 nan 0.000 0.496 82 G N 1.537 110.410 108.800 0.122 0.000 3.897 82 G HA2 0.026 3.985 3.960 -0.001 0.000 0.207 82 G HA3 0.026 3.985 3.960 -0.001 0.000 0.207 82 G C -0.160 174.837 174.900 0.163 0.000 0.872 82 G CA 0.296 45.440 45.100 0.073 0.000 0.872 82 G HN 0.819 nan 8.290 nan 0.000 0.442 83 H N -0.863 118.315 119.070 0.181 0.000 2.856 83 H HA 0.169 4.724 4.556 -0.001 0.000 0.245 83 H C 0.019 175.369 175.328 0.037 0.000 1.392 83 H CA -0.731 55.423 56.048 0.177 0.000 1.091 83 H CB 0.309 30.136 29.762 0.108 0.000 1.739 83 H HN 0.477 nan 8.280 nan 0.000 0.426 84 R N 1.195 121.663 120.500 -0.053 0.000 2.829 84 R HA 0.194 4.533 4.340 -0.001 0.000 0.267 84 R C -1.020 175.140 176.300 -0.234 0.000 0.985 84 R CA 0.210 56.078 56.100 -0.388 0.000 1.128 84 R CB 0.061 30.155 30.300 -0.342 0.000 1.010 84 R HN 0.110 nan 8.270 nan 0.000 0.449 85 V N 1.564 121.305 119.914 -0.289 0.000 2.524 85 V HA 0.140 4.259 4.120 -0.001 0.000 0.297 85 V C -0.524 175.475 176.094 -0.158 0.000 1.035 85 V CA -0.726 61.461 62.300 -0.188 0.000 0.867 85 V CB 2.138 33.855 31.823 -0.176 0.000 1.004 85 V HN 0.903 nan 8.190 nan 0.000 0.426 86 T N 4.763 119.243 114.554 -0.123 0.000 2.776 86 T HA 0.282 4.632 4.350 -0.001 0.000 0.292 86 T C -0.013 174.662 174.700 -0.042 0.000 0.921 86 T CA -0.167 61.895 62.100 -0.064 0.000 1.038 86 T CB -0.048 68.806 68.868 -0.023 0.000 0.910 86 T HN 0.915 nan 8.240 nan 0.000 0.536 87 D N 1.385 121.786 120.400 0.000 0.000 2.478 87 D HA 0.324 4.963 4.640 -0.001 0.000 0.263 87 D C 1.322 177.772 176.300 0.249 0.000 1.153 87 D CA -0.815 53.220 54.000 0.057 0.000 1.038 87 D CB 0.672 41.471 40.800 -0.002 0.000 1.120 87 D HN 0.170 nan 8.370 nan 0.000 0.564 88 E N 0.209 120.603 120.200 0.324 0.000 2.072 88 E HA -0.352 3.997 4.350 -0.001 0.000 0.218 88 E C 1.703 178.354 176.600 0.084 0.000 1.051 88 E CA 2.232 58.760 56.400 0.212 0.000 0.880 88 E CB -0.219 29.582 29.700 0.168 0.000 0.783 88 E HN 0.561 nan 8.360 nan 0.000 0.473 89 K N -1.155 119.282 120.400 0.061 0.000 2.097 89 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 89 K C 2.058 178.669 176.600 0.018 0.000 1.049 89 K CA 1.828 58.130 56.287 0.026 0.000 0.933 89 K CB -0.327 32.184 32.500 0.018 0.000 0.717 89 K HN 0.182 nan 8.250 nan 0.000 0.442 90 T N 0.953 115.521 114.554 0.024 0.000 2.746 90 T HA -0.182 4.167 4.350 -0.001 0.000 0.267 90 T C 1.622 176.330 174.700 0.013 0.000 1.039 90 T CA 1.564 63.669 62.100 0.007 0.000 1.142 90 T CB -0.235 68.627 68.868 -0.009 0.000 0.866 90 T HN 0.239 nan 8.240 nan 0.000 0.444 91 M N 1.889 121.511 119.600 0.037 0.000 2.065 91 M HA -0.108 4.372 4.480 -0.001 0.000 0.259 91 M C 2.003 178.302 176.300 -0.003 0.000 1.069 91 M CA 1.695 57.009 55.300 0.023 0.000 1.110 91 M CB -0.568 32.038 32.600 0.010 0.000 1.328 91 M HN 0.212 nan 8.290 nan 0.000 0.405 92 E N -0.352 119.840 120.200 -0.014 0.000 2.160 92 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 92 E C 2.014 178.605 176.600 -0.015 0.000 0.991 92 E CA 1.693 58.077 56.400 -0.026 0.000 0.810 92 E CB -0.414 29.267 29.700 -0.030 0.000 0.742 92 E HN 0.607 nan 8.360 nan 0.000 0.466 93 I N 0.331 120.897 120.570 -0.008 0.000 2.500 93 I HA -0.169 4.000 4.170 -0.001 0.000 0.252 93 I C 2.194 178.310 176.117 -0.002 0.000 1.142 93 I CA 0.395 61.692 61.300 -0.006 0.000 1.451 93 I CB 0.033 38.029 38.000 -0.006 0.000 1.093 93 I HN -0.023 nan 8.210 nan 0.000 0.430 94 V N 0.875 120.789 119.914 -0.000 0.000 2.307 94 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 94 V C 2.464 178.566 176.094 0.013 0.000 1.045 94 V CA 2.064 64.367 62.300 0.005 0.000 1.024 94 V CB -0.616 31.210 31.823 0.005 0.000 0.651 94 V HN 0.461 nan 8.190 nan 0.000 0.449 95 E N -0.253 119.952 120.200 0.008 0.000 2.110 95 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 95 E C 2.213 178.820 176.600 0.012 0.000 0.988 95 E CA 1.612 58.018 56.400 0.010 0.000 0.804 95 E CB -0.142 29.555 29.700 -0.005 0.000 0.745 95 E HN 0.564 nan 8.360 nan 0.000 0.458 96 M N -0.166 119.436 119.600 0.004 0.000 2.254 96 M HA -0.095 4.385 4.480 -0.001 0.000 0.265 96 M C 1.674 177.981 176.300 0.012 0.000 1.066 96 M CA 0.936 56.239 55.300 0.004 0.000 1.123 96 M CB 0.364 32.961 32.600 -0.004 0.000 1.388 96 M HN 0.077 nan 8.290 nan 0.000 0.425 97 V N 0.199 120.122 119.914 0.016 0.000 2.535 97 V HA -0.159 3.960 4.120 -0.001 0.000 0.246 97 V C 2.176 178.296 176.094 0.042 0.000 1.045 97 V CA 1.001 63.312 62.300 0.020 0.000 1.058 97 V CB -0.443 31.388 31.823 0.013 0.000 0.689 97 V HN 0.462 nan 8.190 nan 0.000 0.461 98 L N -0.460 120.800 121.223 0.063 0.000 2.005 98 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 98 L C 2.469 179.427 176.870 0.147 0.000 1.072 98 L CA 1.262 56.181 54.840 0.131 0.000 0.744 98 L CB -0.488 41.635 42.059 0.107 0.000 0.895 98 L HN 0.173 nan 8.230 nan 0.000 0.433 99 V N -0.143 119.824 119.914 0.088 0.000 2.255 99 V HA -0.136 3.984 4.120 -0.001 0.000 0.243 99 V C 2.455 178.575 176.094 0.043 0.000 1.038 99 V CA 1.979 64.322 62.300 0.072 0.000 1.008 99 V CB -1.008 30.839 31.823 0.041 0.000 0.645 99 V HN 0.552 nan 8.190 nan 0.000 0.449 100 G N -1.299 107.517 108.800 0.026 0.000 2.534 100 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.217 100 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.217 100 G C 1.511 176.415 174.900 0.006 0.000 1.128 100 G CA 1.030 46.137 45.100 0.012 0.000 0.784 100 G HN 0.499 nan 8.290 nan 0.000 0.542 101 K N -0.882 119.522 120.400 0.007 0.000 2.509 101 K HA 0.288 4.607 4.320 -0.001 0.000 0.205 101 K C 2.120 178.706 176.600 -0.023 0.000 1.336 101 K CA -0.250 56.035 56.287 -0.005 0.000 0.912 101 K CB -0.024 32.475 32.500 -0.002 0.000 1.568 101 K HN 0.123 nan 8.250 nan 0.000 0.475 102 I N 2.418 122.973 120.570 -0.026 0.000 2.142 102 I HA -0.295 3.875 4.170 -0.001 0.000 0.240 102 I C 2.446 178.422 176.117 -0.236 0.000 1.078 102 I CA 1.280 62.522 61.300 -0.096 0.000 1.343 102 I CB -0.496 37.473 38.000 -0.051 0.000 1.046 102 I HN 0.398 nan 8.210 nan 0.000 0.405 103 N N 1.362 119.933 118.700 -0.216 0.000 2.036 103 N HA -0.225 4.515 4.740 -0.001 0.000 0.195 103 N C 1.702 177.156 175.510 -0.093 0.000 1.037 103 N CA 1.581 54.517 53.050 -0.191 0.000 0.855 103 N CB 0.047 38.594 38.487 0.100 0.000 1.033 103 N HN 0.190 nan 8.380 nan 0.000 0.423 104 K N 1.220 121.594 120.400 -0.043 0.000 2.362 104 K HA -0.039 4.280 4.320 -0.001 0.000 0.200 104 K C 1.711 178.297 176.600 -0.025 0.000 1.046 104 K CA 0.639 56.912 56.287 -0.024 0.000 0.952 104 K CB -0.103 32.390 32.500 -0.012 0.000 0.753 104 K HN 0.504 nan 8.250 nan 0.000 0.466 105 E N 0.328 120.507 120.200 -0.035 0.000 2.158 105 E HA 0.010 4.359 4.350 -0.001 0.000 0.191 105 E C 2.016 178.617 176.600 0.000 0.000 0.982 105 E CA 0.453 56.846 56.400 -0.012 0.000 0.823 105 E CB -0.041 29.656 29.700 -0.005 0.000 0.766 105 E HN 0.220 nan 8.360 nan 0.000 0.468 106 I N 0.786 121.344 120.570 -0.019 0.000 2.252 106 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 106 I C 2.356 178.471 176.117 -0.003 0.000 1.102 106 I CA 0.662 61.963 61.300 0.002 0.000 1.385 106 I CB -0.206 37.786 38.000 -0.013 0.000 1.064 106 I HN -0.038 nan 8.210 nan 0.000 0.414 107 V N 0.851 120.760 119.914 -0.009 0.000 2.332 107 V HA -0.353 3.766 4.120 -0.001 0.000 0.248 107 V C 2.489 178.583 176.094 -0.002 0.000 1.055 107 V CA 2.140 64.439 62.300 -0.002 0.000 1.038 107 V CB -0.554 31.267 31.823 -0.002 0.000 0.651 107 V HN 0.485 nan 8.190 nan 0.000 0.450 108 M N -0.092 119.506 119.600 -0.003 0.000 2.080 108 M HA -0.222 4.257 4.480 -0.001 0.000 0.260 108 M C 2.242 178.539 176.300 -0.004 0.000 1.068 108 M CA 2.065 57.361 55.300 -0.006 0.000 1.109 108 M CB -0.559 32.038 32.600 -0.006 0.000 1.342 108 M HN 0.425 nan 8.290 nan 0.000 0.405 109 N N 0.687 119.397 118.700 0.017 0.000 2.043 109 N HA -0.170 4.569 4.740 -0.001 0.000 0.193 109 N C 1.876 177.433 175.510 0.077 0.000 1.037 109 N CA 1.702 54.783 53.050 0.052 0.000 0.851 109 N CB -0.411 38.121 38.487 0.076 0.000 1.027 109 N HN 0.409 nan 8.380 nan 0.000 0.422 110 L N 1.197 122.443 121.223 0.038 0.000 2.012 110 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 110 L C 1.554 178.439 176.870 0.025 0.000 1.073 110 L CA 1.049 55.903 54.840 0.024 0.000 0.748 110 L CB -0.464 41.580 42.059 -0.024 0.000 0.891 110 L HN 0.130 nan 8.230 nan 0.000 0.431 111 N N -0.237 118.465 118.700 0.003 0.000 2.573 111 N HA -0.100 4.639 4.740 -0.001 0.000 0.187 111 N C 1.374 176.851 175.510 -0.055 0.000 1.107 111 N CA 0.608 53.654 53.050 -0.006 0.000 0.918 111 N CB -0.005 38.483 38.487 0.000 0.000 0.966 111 N HN 0.150 nan 8.380 nan 0.000 0.448 112 L N 0.009 121.158 121.223 -0.124 0.000 2.567 112 L HA 0.073 4.412 4.340 -0.001 0.000 0.225 112 L C 0.504 177.034 176.870 -0.566 0.000 1.119 112 L CA 0.949 55.600 54.840 -0.314 0.000 0.871 112 L CB -0.126 41.710 42.059 -0.371 0.000 1.036 112 L HN 0.220 nan 8.230 nan 0.000 0.459 113 H N -1.864 117.200 119.070 -0.009 0.000 2.750 113 H HA 0.405 4.960 4.556 -0.001 0.000 0.252 113 H C 1.141 176.470 175.328 0.001 0.000 1.176 113 H CA 0.454 56.495 56.048 -0.011 0.000 0.987 113 H CB 0.559 30.294 29.762 -0.045 0.000 1.810 113 H HN 0.104 nan 8.280 nan 0.000 0.630 114 G N 0.904 109.752 108.800 0.081 0.000 2.137 114 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.237 114 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.237 114 G C 1.362 176.303 174.900 0.067 0.000 1.002 114 G CA 0.353 45.511 45.100 0.097 0.000 0.702 114 G HN 0.579 nan 8.290 nan 0.000 0.515 115 G N -0.031 108.785 108.800 0.027 0.000 2.572 115 G HA2 0.226 4.186 3.960 -0.001 0.000 0.216 115 G HA3 0.226 4.186 3.960 -0.001 0.000 0.216 115 G C 0.980 175.902 174.900 0.036 0.000 1.133 115 G CA 0.477 45.574 45.100 -0.005 0.000 0.791 115 G HN 1.113 nan 8.290 nan 0.000 0.538 116 R N -0.596 119.946 120.500 0.070 0.000 3.127 116 R HA -0.153 4.186 4.340 -0.001 0.000 0.247 116 R C 0.189 176.599 176.300 0.182 0.000 0.896 116 R CA 0.313 56.500 56.100 0.145 0.000 0.624 116 R CB -2.298 28.085 30.300 0.139 0.000 1.154 116 R HN 0.487 nan 8.270 nan 0.000 0.474 117 A N 0.708 123.586 122.820 0.097 0.000 2.306 117 A HA 0.682 5.002 4.320 -0.001 0.000 0.314 117 A C 0.099 177.700 177.584 0.029 0.000 1.164 117 A CA -0.314 51.762 52.037 0.065 0.000 0.822 117 A CB 1.875 20.890 19.000 0.025 0.000 1.130 117 A HN 0.404 nan 8.150 nan 0.000 0.496 118 V N 1.864 121.778 119.914 0.000 0.000 2.577 118 V HA 0.801 4.920 4.120 -0.001 0.000 0.303 118 V C 0.130 176.213 176.094 -0.018 0.000 1.042 118 V CA 0.271 62.538 62.300 -0.055 0.000 0.872 118 V CB 1.459 33.177 31.823 -0.175 0.000 0.998 118 V HN 1.343 nan 8.190 nan 0.000 0.423 119 G N 6.876 115.672 108.800 -0.007 0.000 2.335 119 G HA2 0.643 4.603 3.960 -0.001 0.000 0.314 119 G HA3 0.643 4.603 3.960 -0.001 0.000 0.314 119 G C -0.477 174.435 174.900 0.020 0.000 1.129 119 G CA -0.416 44.700 45.100 0.026 0.000 0.912 119 G HN 1.287 nan 8.290 nan 0.000 0.443 120 I N -0.320 120.268 120.570 0.030 0.000 3.522 120 I HA 0.909 5.079 4.170 -0.001 0.000 0.292 120 I C 0.122 176.259 176.117 0.035 0.000 1.147 120 I CA -1.278 60.033 61.300 0.018 0.000 1.032 120 I CB 1.979 39.980 38.000 0.002 0.000 1.337 120 I HN 0.584 nan 8.210 nan 0.000 0.496 121 C N -1.032 118.279 119.300 0.018 0.000 3.323 121 C HA 0.704 5.163 4.460 -0.001 0.000 0.324 121 C C 1.538 176.529 174.990 0.001 0.000 1.428 121 C CA 0.151 59.177 59.018 0.013 0.000 1.368 121 C CB 0.856 28.608 27.740 0.021 0.000 1.731 121 C HN 1.120 nan 8.230 nan 0.000 0.455 122 G N 0.548 109.346 108.800 -0.003 0.000 2.499 122 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.221 122 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.221 122 G C 1.366 176.265 174.900 -0.002 0.000 1.109 122 G CA 1.136 46.233 45.100 -0.004 0.000 0.749 122 G HN 0.910 nan 8.290 nan 0.000 0.568 123 K N 0.279 120.680 120.400 0.001 0.000 2.062 123 K HA -0.006 4.313 4.320 -0.001 0.000 0.205 123 K C 0.225 176.822 176.600 -0.005 0.000 1.051 123 K CA 0.442 56.728 56.287 -0.002 0.000 0.941 123 K CB 0.013 32.511 32.500 -0.003 0.000 0.719 123 K HN 0.184 nan 8.250 nan 0.000 0.440 124 D N 1.736 122.133 120.400 -0.005 0.000 2.479 124 D HA -0.087 4.552 4.640 -0.001 0.000 0.257 124 D C 0.216 176.512 176.300 -0.006 0.000 1.230 124 D CA 0.738 54.734 54.000 -0.007 0.000 0.912 124 D CB 0.875 41.671 40.800 -0.008 0.000 1.130 124 D HN 0.081 nan 8.370 nan 0.000 0.515 125 S N 2.837 118.534 115.700 -0.005 0.000 3.521 125 S HA -0.300 4.169 4.470 -0.001 0.000 0.328 125 S C 0.209 174.808 174.600 -0.002 0.000 1.165 125 S CA 1.185 59.383 58.200 -0.002 0.000 0.941 125 S CB -1.033 62.169 63.200 0.002 0.000 0.951 125 S HN 0.711 nan 8.310 nan 0.000 0.539 126 K N -1.552 118.845 120.400 -0.005 0.000 3.148 126 K HA -0.242 4.078 4.320 -0.001 0.000 0.267 126 K C 0.663 177.258 176.600 -0.008 0.000 0.996 126 K CA 0.838 57.120 56.287 -0.008 0.000 0.737 126 K CB -1.900 30.595 32.500 -0.009 0.000 1.308 126 K HN 0.527 nan 8.250 nan 0.000 0.470 127 L N 0.328 121.547 121.223 -0.007 0.000 2.042 127 L HA -0.025 4.314 4.340 -0.001 0.000 0.210 127 L C 0.848 177.711 176.870 -0.012 0.000 1.076 127 L CA 1.885 56.720 54.840 -0.008 0.000 0.749 127 L CB 0.172 42.225 42.059 -0.010 0.000 0.893 127 L HN 0.367 nan 8.230 nan 0.000 0.432 128 I N 0.417 120.979 120.570 -0.015 0.000 2.420 128 I HA 0.244 4.414 4.170 -0.001 0.000 0.282 128 I C -0.987 175.112 176.117 -0.030 0.000 1.019 128 I CA -0.679 60.609 61.300 -0.020 0.000 1.130 128 I CB 1.512 39.502 38.000 -0.016 0.000 1.262 128 I HN -0.340 nan 8.210 nan 0.000 0.454 129 V N 5.659 125.550 119.914 -0.038 0.000 2.383 129 V HA 0.706 4.825 4.120 -0.001 0.000 0.275 129 V C 0.501 176.542 176.094 -0.089 0.000 1.036 129 V CA -0.278 61.985 62.300 -0.061 0.000 0.889 129 V CB 1.166 32.959 31.823 -0.050 0.000 0.985 129 V HN 0.821 nan 8.190 nan 0.000 0.459 130 A N 4.934 127.661 122.820 -0.154 0.000 2.386 130 A HA 0.975 5.294 4.320 -0.001 0.000 0.308 130 A C -0.422 176.924 177.584 -0.396 0.000 1.128 130 A CA -0.724 51.182 52.037 -0.219 0.000 0.789 130 A CB 1.544 20.433 19.000 -0.185 0.000 1.325 130 A HN 0.898 nan 8.150 nan 0.000 0.437 131 E N 0.540 120.546 120.200 -0.323 0.000 2.367 131 E HA 0.414 4.763 4.350 -0.001 0.000 0.273 131 E C -0.954 175.595 176.600 -0.085 0.000 0.903 131 E CA -1.062 55.162 56.400 -0.293 0.000 0.764 131 E CB 1.492 31.124 29.700 -0.113 0.000 1.252 131 E HN 0.524 nan 8.360 nan 0.000 0.446 132 K N 1.689 122.201 120.400 0.186 0.000 2.437 132 K HA -0.100 4.219 4.320 -0.001 0.000 0.277 132 K C -0.252 176.436 176.600 0.147 0.000 1.073 132 K CA 0.129 56.631 56.287 0.359 0.000 1.105 132 K CB 0.378 33.048 32.500 0.284 0.000 0.881 132 K HN 0.495 nan 8.250 nan 0.000 0.475 133 E N 3.595 123.874 120.200 0.132 0.000 2.238 133 E HA -0.029 4.320 4.350 -0.001 0.000 0.264 133 E C -0.266 176.369 176.600 0.058 0.000 1.136 133 E CA 0.541 56.982 56.400 0.070 0.000 0.929 133 E CB 0.440 30.170 29.700 0.050 0.000 1.010 133 E HN 0.526 nan 8.360 nan 0.000 0.440 134 T N 5.017 119.603 114.554 0.053 0.000 3.081 134 T HA 0.021 4.370 4.350 -0.001 0.000 0.250 134 T C 1.195 175.932 174.700 0.062 0.000 1.100 134 T CA -0.112 62.016 62.100 0.047 0.000 1.038 134 T CB 0.126 69.014 68.868 0.034 0.000 0.962 134 T HN 0.265 nan 8.240 nan 0.000 0.516 135 K N 1.469 121.922 120.400 0.088 0.000 2.009 135 K HA -0.087 4.233 4.320 -0.001 0.000 0.210 135 K C 0.996 177.694 176.600 0.165 0.000 1.049 135 K CA 1.431 57.794 56.287 0.127 0.000 0.929 135 K CB -0.573 32.030 32.500 0.173 0.000 0.714 135 K HN 0.374 nan 8.250 nan 0.000 0.440 136 H N 0.239 119.306 119.070 -0.005 0.000 2.813 136 H HA 0.263 4.818 4.556 -0.001 0.000 0.312 136 H C 0.914 176.237 175.328 -0.009 0.000 1.228 136 H CA 0.525 56.567 56.048 -0.010 0.000 1.154 136 H CB -0.648 29.111 29.762 -0.006 0.000 1.418 136 H HN 0.496 nan 8.280 nan 0.000 0.525 137 G N 0.291 109.128 108.800 0.062 0.000 2.598 137 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.244 137 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.244 137 G C -0.247 174.665 174.900 0.020 0.000 1.302 137 G CA -0.150 44.966 45.100 0.026 0.000 0.903 137 G HN 0.450 nan 8.290 nan 0.000 0.575 138 D N 1.441 121.837 120.400 -0.007 0.000 2.564 138 D HA 0.329 4.968 4.640 -0.001 0.000 0.226 138 D C 1.734 177.995 176.300 -0.066 0.000 1.149 138 D CA 0.003 53.975 54.000 -0.046 0.000 0.994 138 D CB -0.538 40.227 40.800 -0.059 0.000 1.029 138 D HN 0.701 nan 8.370 nan 0.000 0.517 139 I N -0.371 120.166 120.570 -0.056 0.000 3.812 139 I HA 0.392 4.562 4.170 -0.001 0.000 0.319 139 I C 0.890 176.913 176.117 -0.155 0.000 1.353 139 I CA -0.275 60.983 61.300 -0.070 0.000 1.170 139 I CB -0.097 37.897 38.000 -0.011 0.000 1.057 139 I HN 0.298 nan 8.210 nan 0.000 0.411 140 G N 1.833 110.477 108.800 -0.260 0.000 2.475 140 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.223 140 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.223 140 G C -0.504 174.017 174.900 -0.631 0.000 1.201 140 G CA -0.117 44.694 45.100 -0.481 0.000 0.962 140 G HN 0.351 nan 8.290 nan 0.000 0.586 141 Y N 0.671 120.775 120.300 -0.326 0.000 2.960 141 Y HA 0.500 5.049 4.550 -0.001 0.000 0.393 141 Y C 1.010 176.732 175.900 -0.297 0.000 1.118 141 Y CA -0.344 57.416 58.100 -0.565 0.000 1.850 141 Y CB 0.331 38.424 38.460 -0.612 0.000 1.827 141 Y HN 0.351 nan 8.280 nan 0.000 0.463 142 V N 0.788 120.666 119.914 -0.060 0.000 2.439 142 V HA 0.740 4.860 4.120 -0.001 0.000 0.282 142 V C 0.578 176.781 176.094 0.182 0.000 1.039 142 V CA -0.500 61.828 62.300 0.046 0.000 0.913 142 V CB 1.253 33.075 31.823 -0.002 0.000 0.983 142 V HN 0.562 nan 8.190 nan 0.000 0.460 143 G N 3.924 112.864 108.800 0.233 0.000 2.658 143 G HA2 0.781 4.741 3.960 -0.001 0.000 0.292 143 G HA3 0.781 4.741 3.960 -0.001 0.000 0.292 143 G C -1.330 173.630 174.900 0.099 0.000 1.320 143 G CA -0.958 44.297 45.100 0.260 0.000 0.933 143 G HN 0.711 nan 8.290 nan 0.000 0.476 144 K N -0.825 119.605 120.400 0.050 0.000 2.328 144 K HA 0.681 5.001 4.320 -0.001 0.000 0.246 144 K C -0.853 175.738 176.600 -0.014 0.000 0.955 144 K CA -0.915 55.380 56.287 0.013 0.000 0.817 144 K CB 2.621 35.127 32.500 0.010 0.000 1.208 144 K HN 0.206 nan 8.250 nan 0.000 0.432 145 V N 3.142 123.047 119.914 -0.015 0.000 2.439 145 V HA 0.025 4.144 4.120 -0.001 0.000 0.271 145 V C 1.329 177.406 176.094 -0.028 0.000 1.040 145 V CA -0.098 62.187 62.300 -0.025 0.000 1.002 145 V CB 0.576 32.388 31.823 -0.018 0.000 1.000 145 V HN 0.877 nan 8.190 nan 0.000 0.477 146 K N 4.286 124.661 120.400 -0.042 0.000 2.098 146 K HA 0.127 4.447 4.320 -0.001 0.000 0.203 146 K C 0.761 177.346 176.600 -0.026 0.000 1.051 146 K CA 0.814 57.080 56.287 -0.036 0.000 0.957 146 K CB 0.305 32.774 32.500 -0.051 0.000 0.738 146 K HN 0.631 nan 8.250 nan 0.000 0.447 147 K N -0.077 120.307 120.400 -0.027 0.000 2.578 147 K HA 0.212 4.531 4.320 -0.001 0.000 0.269 147 K C -1.966 174.625 176.600 -0.016 0.000 0.941 147 K CA -0.720 55.556 56.287 -0.017 0.000 0.847 147 K CB 2.267 34.758 32.500 -0.014 0.000 1.397 147 K HN -0.143 nan 8.250 nan 0.000 0.422 148 V N 3.453 123.361 119.914 -0.009 0.000 2.417 148 V HA 0.371 4.490 4.120 -0.001 0.000 0.291 148 V C -0.736 175.358 176.094 0.001 0.000 1.024 148 V CA -0.877 61.418 62.300 -0.008 0.000 0.861 148 V CB 1.572 33.389 31.823 -0.009 0.000 0.985 148 V HN 0.653 nan 8.190 nan 0.000 0.436 149 N N 7.161 125.862 118.700 0.001 0.000 2.699 149 N HA 0.271 5.010 4.740 -0.001 0.000 0.232 149 N C -1.936 173.583 175.510 0.015 0.000 1.027 149 N CA -1.214 51.844 53.050 0.013 0.000 0.920 149 N CB 1.972 40.465 38.487 0.010 0.000 1.148 149 N HN 0.445 nan 8.380 nan 0.000 0.509 150 P HA -0.023 nan 4.420 nan 0.000 0.242 150 P C 0.409 177.733 177.300 0.039 0.000 1.197 150 P CA 0.598 63.691 63.100 -0.011 0.000 0.765 150 P CB 0.690 32.360 31.700 -0.050 0.000 0.936 151 E N 0.744 121.005 120.200 0.101 0.000 2.033 151 E HA -0.204 4.145 4.350 -0.001 0.000 0.199 151 E C 1.944 178.605 176.600 0.102 0.000 1.011 151 E CA 1.111 57.594 56.400 0.137 0.000 0.815 151 E CB -1.405 28.345 29.700 0.083 0.000 0.755 151 E HN 0.206 nan 8.360 nan 0.000 0.451 152 I N 0.470 121.071 120.570 0.051 0.000 2.248 152 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 152 I C 1.851 177.987 176.117 0.032 0.000 1.107 152 I CA 1.374 62.695 61.300 0.035 0.000 1.373 152 I CB -0.075 37.933 38.000 0.013 0.000 1.055 152 I HN 0.096 nan 8.210 nan 0.000 0.418 153 L N -0.679 120.539 121.223 -0.007 0.000 2.017 153 L HA -0.257 4.083 4.340 -0.001 0.000 0.208 153 L C 2.656 179.513 176.870 -0.022 0.000 1.073 153 L CA 1.396 56.205 54.840 -0.050 0.000 0.745 153 L CB -1.233 40.740 42.059 -0.143 0.000 0.894 153 L HN 0.347 nan 8.230 nan 0.000 0.432 154 H N -0.143 118.944 119.070 0.027 0.000 2.352 154 H HA -0.131 4.425 4.556 -0.001 0.000 0.299 154 H C 2.274 177.623 175.328 0.036 0.000 1.097 154 H CA 1.564 57.628 56.048 0.026 0.000 1.311 154 H CB -0.169 29.605 29.762 0.021 0.000 1.377 154 H HN 0.371 nan 8.280 nan 0.000 0.504 155 A N 1.165 124.086 122.820 0.170 0.000 1.883 155 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 155 A C 2.794 180.463 177.584 0.142 0.000 1.186 155 A CA 1.320 53.431 52.037 0.124 0.000 0.624 155 A CB -0.925 18.130 19.000 0.092 0.000 0.822 155 A HN 0.285 nan 8.150 nan 0.000 0.444 156 L N -0.166 121.137 121.223 0.134 0.000 2.017 156 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 156 L C 2.657 179.650 176.870 0.204 0.000 1.073 156 L CA 1.811 56.772 54.840 0.202 0.000 0.745 156 L CB -0.727 41.403 42.059 0.119 0.000 0.894 156 L HN 0.691 nan 8.230 nan 0.000 0.432 157 I N -2.642 117.994 120.570 0.110 0.000 2.546 157 I HA -0.153 4.017 4.170 -0.001 0.000 0.255 157 I C 1.976 178.114 176.117 0.034 0.000 1.163 157 I CA 1.258 62.593 61.300 0.059 0.000 1.457 157 I CB -0.383 37.633 38.000 0.026 0.000 1.092 157 I HN 0.211 nan 8.210 nan 0.000 0.434 158 E N 1.312 121.550 120.200 0.063 0.000 2.274 158 E HA -0.049 4.300 4.350 -0.001 0.000 0.194 158 E C 0.965 177.566 176.600 0.002 0.000 0.996 158 E CA 0.530 56.952 56.400 0.036 0.000 0.840 158 E CB -0.066 29.668 29.700 0.057 0.000 0.772 158 E HN 0.562 nan 8.360 nan 0.000 0.491 159 N N 1.200 119.906 118.700 0.009 0.000 2.276 159 N HA -0.042 4.698 4.740 -0.001 0.000 0.212 159 N C -0.556 174.745 175.510 -0.350 0.000 1.127 159 N CA 0.251 53.247 53.050 -0.090 0.000 0.834 159 N CB 0.667 39.192 38.487 0.063 0.000 1.014 159 N HN 0.037 nan 8.380 nan 0.000 0.491 160 D N -0.174 120.099 120.400 -0.213 0.000 2.981 160 D HA -0.219 4.421 4.640 -0.001 0.000 0.223 160 D C -1.072 175.058 176.300 -0.284 0.000 1.151 160 D CA 0.851 54.711 54.000 -0.234 0.000 0.827 160 D CB -1.702 38.956 40.800 -0.237 0.000 1.101 160 D HN 0.375 nan 8.370 nan 0.000 0.426 161 Y N -0.528 119.771 120.300 -0.002 0.000 2.387 161 Y HA 0.562 5.111 4.550 -0.001 0.000 0.330 161 Y C 1.137 177.028 175.900 -0.015 0.000 1.133 161 Y CA -1.138 56.959 58.100 -0.005 0.000 1.152 161 Y CB 1.231 39.692 38.460 0.001 0.000 1.215 161 Y HN -0.088 nan 8.280 nan 0.000 0.466 162 I N 5.516 126.182 120.570 0.159 0.000 2.307 162 I HA 0.254 4.423 4.170 -0.001 0.000 0.289 162 I C -2.487 173.667 176.117 0.061 0.000 1.021 162 I CA -2.253 59.086 61.300 0.064 0.000 1.224 162 I CB 1.187 39.195 38.000 0.013 0.000 1.376 162 I HN 0.271 nan 8.210 nan 0.000 0.470 163 P HA 0.139 nan 4.420 nan 0.000 0.281 163 P C -0.705 176.624 177.300 0.049 0.000 1.252 163 P CA -0.211 62.912 63.100 0.038 0.000 0.778 163 P CB 1.006 32.721 31.700 0.026 0.000 0.895 164 V N 5.933 125.885 119.914 0.064 0.000 2.293 164 V HA 0.303 4.422 4.120 -0.001 0.000 0.275 164 V C 0.324 176.507 176.094 0.147 0.000 1.021 164 V CA -0.401 61.971 62.300 0.119 0.000 0.815 164 V CB 0.457 32.343 31.823 0.105 0.000 1.025 164 V HN 0.421 nan 8.190 nan 0.000 0.448 165 I N 3.966 124.613 120.570 0.128 0.000 2.365 165 I HA 0.616 4.785 4.170 -0.001 0.000 0.291 165 I C 0.708 176.783 176.117 -0.070 0.000 1.004 165 I CA -0.233 61.099 61.300 0.052 0.000 1.311 165 I CB 1.501 39.504 38.000 0.005 0.000 1.401 165 I HN 0.596 nan 8.210 nan 0.000 0.491 166 A N 7.815 130.603 122.820 -0.052 0.000 2.274 166 A HA 0.549 4.868 4.320 -0.001 0.000 0.309 166 A C -2.192 175.303 177.584 -0.147 0.000 1.226 166 A CA -1.573 50.349 52.037 -0.191 0.000 0.853 166 A CB 0.097 19.129 19.000 0.053 0.000 1.146 166 A HN 0.513 nan 8.150 nan 0.000 0.518 167 P HA 0.103 nan 4.420 nan 0.000 0.277 167 P C -0.821 176.460 177.300 -0.033 0.000 1.617 167 P CA 0.598 63.639 63.100 -0.098 0.000 0.829 167 P CB -0.185 31.449 31.700 -0.110 0.000 1.774 168 V N 0.494 120.401 119.914 -0.012 0.000 2.304 168 V HA 0.473 4.592 4.120 -0.001 0.000 0.278 168 V C 1.052 177.168 176.094 0.036 0.000 1.018 168 V CA -0.609 61.708 62.300 0.028 0.000 0.814 168 V CB 1.201 33.041 31.823 0.030 0.000 1.021 168 V HN 0.223 nan 8.190 nan 0.000 0.440 169 G N 3.667 112.500 108.800 0.055 0.000 2.563 169 G HA2 0.674 4.633 3.960 -0.001 0.000 0.283 169 G HA3 0.674 4.633 3.960 -0.001 0.000 0.283 169 G C -0.766 174.164 174.900 0.049 0.000 1.309 169 G CA -0.458 44.661 45.100 0.032 0.000 1.022 169 G HN 0.615 nan 8.290 nan 0.000 0.501 170 I N -0.650 119.918 120.570 -0.003 0.000 2.608 170 I HA 0.655 4.824 4.170 -0.001 0.000 0.295 170 I C 0.391 176.452 176.117 -0.094 0.000 1.049 170 I CA -0.880 60.419 61.300 -0.002 0.000 1.063 170 I CB 2.007 40.007 38.000 0.000 0.000 1.248 170 I HN 0.630 nan 8.210 nan 0.000 0.424 171 G N 4.232 112.966 108.800 -0.111 0.000 2.410 171 G HA2 0.252 4.211 3.960 -0.001 0.000 0.330 171 G HA3 0.252 4.211 3.960 -0.001 0.000 0.330 171 G C 0.392 175.257 174.900 -0.058 0.000 1.142 171 G CA -0.272 44.708 45.100 -0.200 0.000 0.902 171 G HN 0.712 nan 8.290 nan 0.000 0.491 172 E N 0.911 121.075 120.200 -0.059 0.000 2.187 172 E HA -0.195 4.155 4.350 -0.001 0.000 0.199 172 E C 1.950 178.559 176.600 0.015 0.000 1.004 172 E CA 1.699 58.088 56.400 -0.018 0.000 0.813 172 E CB -0.029 29.660 29.700 -0.018 0.000 0.736 172 E HN 0.780 nan 8.360 nan 0.000 0.468 173 D N -0.627 119.799 120.400 0.044 0.000 2.084 173 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 173 D C 1.592 177.938 176.300 0.075 0.000 0.990 173 D CA 1.595 55.643 54.000 0.081 0.000 0.826 173 D CB -0.074 40.814 40.800 0.147 0.000 0.971 173 D HN 0.360 nan 8.370 nan 0.000 0.453 174 G N -0.497 108.359 108.800 0.093 0.000 2.613 174 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.199 174 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.199 174 G C 0.008 174.946 174.900 0.064 0.000 0.991 174 G CA -0.324 44.808 45.100 0.053 0.000 0.756 174 G HN 0.435 nan 8.290 nan 0.000 0.515 175 H N 2.111 121.253 119.070 0.119 0.000 2.582 175 H HA 0.577 5.132 4.556 -0.001 0.000 0.345 175 H C 0.703 176.185 175.328 0.255 0.000 1.104 175 H CA 0.882 56.998 56.048 0.113 0.000 1.390 175 H CB 1.410 31.232 29.762 0.100 0.000 1.461 175 H HN 0.340 nan 8.280 nan 0.000 0.551 176 S N 4.017 119.852 115.700 0.226 0.000 2.565 176 S HA 0.324 4.793 4.470 -0.001 0.000 0.274 176 S C -0.851 174.030 174.600 0.468 0.000 1.309 176 S CA -0.584 57.784 58.200 0.279 0.000 1.043 176 S CB 0.776 64.009 63.200 0.055 0.000 0.939 176 S HN 0.397 nan 8.310 nan 0.000 0.504 177 Y N 0.530 120.888 120.300 0.096 0.000 2.499 177 Y HA 0.497 5.046 4.550 -0.001 0.000 0.347 177 Y C 0.155 176.094 175.900 0.066 0.000 0.987 177 Y CA -1.639 56.531 58.100 0.116 0.000 1.044 177 Y CB 1.450 39.974 38.460 0.107 0.000 1.245 177 Y HN 0.720 nan 8.280 nan 0.000 0.461 178 N N 2.080 120.891 118.700 0.185 0.000 2.434 178 N HA 0.484 5.223 4.740 -0.001 0.000 0.272 178 N C -1.308 174.254 175.510 0.088 0.000 1.040 178 N CA 0.039 53.147 53.050 0.097 0.000 0.956 178 N CB 0.342 38.859 38.487 0.049 0.000 1.108 178 N HN 0.552 nan 8.380 nan 0.000 0.481 179 I N 1.584 122.185 120.570 0.052 0.000 2.646 179 I HA 0.257 4.426 4.170 -0.001 0.000 0.299 179 I C 0.345 176.461 176.117 -0.002 0.000 1.036 179 I CA -1.109 60.209 61.300 0.030 0.000 1.074 179 I CB 1.645 39.660 38.000 0.025 0.000 1.258 179 I HN 0.505 nan 8.210 nan 0.000 0.430 180 N N 3.561 122.256 118.700 -0.008 0.000 2.434 180 N HA 0.026 4.765 4.740 -0.001 0.000 0.268 180 N C 0.844 176.337 175.510 -0.027 0.000 1.256 180 N CA 0.339 53.376 53.050 -0.021 0.000 0.914 180 N CB 1.513 39.987 38.487 -0.022 0.000 1.088 180 N HN 0.849 nan 8.380 nan 0.000 0.478 181 A N 4.666 127.463 122.820 -0.038 0.000 1.927 181 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 181 A C 1.620 179.188 177.584 -0.028 0.000 1.185 181 A CA 1.725 53.735 52.037 -0.045 0.000 0.639 181 A CB -0.272 18.696 19.000 -0.054 0.000 0.820 181 A HN 0.771 nan 8.150 nan 0.000 0.451 182 D N -0.544 119.842 120.400 -0.023 0.000 2.104 182 D HA -0.107 4.532 4.640 -0.001 0.000 0.194 182 D C 2.124 178.416 176.300 -0.015 0.000 0.994 182 D CA 1.996 55.987 54.000 -0.016 0.000 0.830 182 D CB -0.823 39.966 40.800 -0.018 0.000 0.959 182 D HN 0.482 nan 8.370 nan 0.000 0.452 183 T N 0.999 115.543 114.554 -0.017 0.000 2.701 183 T HA -0.092 4.258 4.350 -0.001 0.000 0.263 183 T C 2.089 176.780 174.700 -0.014 0.000 1.040 183 T CA 1.596 63.687 62.100 -0.015 0.000 1.147 183 T CB -0.474 68.386 68.868 -0.014 0.000 0.865 183 T HN 0.197 nan 8.240 nan 0.000 0.426 184 A N 2.025 124.835 122.820 -0.018 0.000 1.869 184 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 184 A C 2.727 180.302 177.584 -0.016 0.000 1.203 184 A CA 2.381 54.406 52.037 -0.020 0.000 0.638 184 A CB -1.440 17.542 19.000 -0.030 0.000 0.831 184 A HN 0.550 nan 8.150 nan 0.000 0.450 185 A N -0.587 122.225 122.820 -0.013 0.000 1.940 185 A HA 0.098 4.417 4.320 -0.001 0.000 0.219 185 A C 2.488 180.069 177.584 -0.004 0.000 1.176 185 A CA 2.435 54.470 52.037 -0.002 0.000 0.631 185 A CB -0.983 18.022 19.000 0.009 0.000 0.814 185 A HN 1.198 nan 8.150 nan 0.000 0.446 186 A N -0.832 121.983 122.820 -0.008 0.000 1.929 186 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 186 A C 1.977 179.556 177.584 -0.009 0.000 1.176 186 A CA 1.528 53.559 52.037 -0.009 0.000 0.628 186 A CB -0.333 18.660 19.000 -0.012 0.000 0.816 186 A HN 0.425 nan 8.150 nan 0.000 0.444 187 E N 0.230 120.424 120.200 -0.010 0.000 2.028 187 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 187 E C 2.084 178.678 176.600 -0.010 0.000 0.988 187 E CA 1.510 57.905 56.400 -0.010 0.000 0.799 187 E CB -0.626 29.067 29.700 -0.011 0.000 0.755 187 E HN 0.845 nan 8.360 nan 0.000 0.447 188 I N -0.883 119.679 120.570 -0.013 0.000 2.286 188 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 188 I C 2.251 178.357 176.117 -0.018 0.000 1.115 188 I CA 1.771 63.059 61.300 -0.019 0.000 1.392 188 I CB -0.214 37.772 38.000 -0.024 0.000 1.065 188 I HN -0.072 nan 8.210 nan 0.000 0.418 189 A N 1.226 124.040 122.820 -0.010 0.000 1.933 189 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 189 A C 2.400 179.984 177.584 -0.000 0.000 1.175 189 A CA 1.903 53.938 52.037 -0.004 0.000 0.628 189 A CB -0.588 18.410 19.000 -0.003 0.000 0.814 189 A HN 0.535 nan 8.150 nan 0.000 0.444 190 K N -0.701 119.698 120.400 -0.001 0.000 2.001 190 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 190 K C 2.445 179.052 176.600 0.011 0.000 1.048 190 K CA 1.331 57.620 56.287 0.004 0.000 0.932 190 K CB -0.284 32.217 32.500 0.001 0.000 0.715 190 K HN 0.424 nan 8.250 nan 0.000 0.437 191 S N 0.749 116.452 115.700 0.006 0.000 2.402 191 S HA -0.113 4.357 4.470 -0.001 0.000 0.233 191 S C 1.600 176.216 174.600 0.026 0.000 1.030 191 S CA 1.174 59.382 58.200 0.013 0.000 1.003 191 S CB -0.063 63.138 63.200 0.001 0.000 0.813 191 S HN 0.217 nan 8.310 nan 0.000 0.477 192 L N 0.491 121.719 121.223 0.008 0.000 2.616 192 L HA 0.381 4.720 4.340 -0.001 0.000 0.229 192 L C 0.560 177.460 176.870 0.050 0.000 1.110 192 L CA -0.086 54.765 54.840 0.018 0.000 0.884 192 L CB -0.196 41.830 42.059 -0.054 0.000 1.115 192 L HN 0.217 nan 8.230 nan 0.000 0.481 193 M N 0.582 120.204 119.600 0.037 0.000 2.253 193 M HA -0.211 4.269 4.480 -0.001 0.000 0.195 193 M C 0.541 176.869 176.300 0.047 0.000 0.512 193 M CA 0.433 55.756 55.300 0.039 0.000 0.442 193 M CB -1.689 30.940 32.600 0.049 0.000 1.189 193 M HN 0.328 nan 8.290 nan 0.000 0.923 194 A N 0.528 123.371 122.820 0.038 0.000 2.429 194 A HA 0.199 4.519 4.320 -0.001 0.000 0.242 194 A C 1.120 178.738 177.584 0.057 0.000 1.088 194 A CA 0.673 52.742 52.037 0.055 0.000 0.784 194 A CB 0.374 19.403 19.000 0.048 0.000 1.038 194 A HN 0.642 nan 8.150 nan 0.000 0.501 195 E N 0.066 120.325 120.200 0.098 0.000 2.107 195 E HA -0.019 4.330 4.350 -0.001 0.000 0.191 195 E C 0.106 176.670 176.600 -0.059 0.000 0.982 195 E CA 1.563 58.013 56.400 0.082 0.000 0.809 195 E CB 0.019 29.842 29.700 0.205 0.000 0.756 195 E HN 0.572 nan 8.360 nan 0.000 0.459 196 K N -0.642 119.675 120.400 -0.140 0.000 2.532 196 K HA 0.412 4.731 4.320 -0.001 0.000 0.265 196 K C -1.788 174.712 176.600 -0.166 0.000 0.948 196 K CA -1.099 55.009 56.287 -0.297 0.000 0.842 196 K CB 2.133 34.098 32.500 -0.891 0.000 1.392 196 K HN -0.019 nan 8.250 nan 0.000 0.436 197 L N 3.078 124.234 121.223 -0.112 0.000 2.372 197 L HA 0.550 4.889 4.340 -0.001 0.000 0.274 197 L C -1.618 175.231 176.870 -0.035 0.000 0.988 197 L CA -0.292 54.517 54.840 -0.053 0.000 0.833 197 L CB 1.167 43.206 42.059 -0.033 0.000 1.236 197 L HN 0.567 nan 8.230 nan 0.000 0.410 198 I N 6.248 126.803 120.570 -0.024 0.000 2.362 198 I HA 0.372 4.541 4.170 -0.001 0.000 0.289 198 I C -0.788 175.352 176.117 0.038 0.000 0.994 198 I CA -0.487 60.813 61.300 0.000 0.000 1.158 198 I CB 1.513 39.488 38.000 -0.042 0.000 1.315 198 I HN 0.457 nan 8.210 nan 0.000 0.451 199 L N 7.253 128.496 121.223 0.035 0.000 2.276 199 L HA 0.488 4.828 4.340 -0.001 0.000 0.286 199 L C -0.468 176.420 176.870 0.029 0.000 1.024 199 L CA -0.553 54.304 54.840 0.029 0.000 0.826 199 L CB 1.027 43.092 42.059 0.009 0.000 1.211 199 L HN 0.427 nan 8.230 nan 0.000 0.422 200 L N 4.005 125.247 121.223 0.031 0.000 2.281 200 L HA 0.399 4.739 4.340 -0.001 0.000 0.285 200 L C 0.791 177.644 176.870 -0.029 0.000 1.074 200 L CA -0.132 54.714 54.840 0.010 0.000 0.817 200 L CB 1.202 43.265 42.059 0.007 0.000 1.168 200 L HN 0.704 nan 8.230 nan 0.000 0.434 201 T N -2.128 112.410 114.554 -0.026 0.000 2.735 201 T HA 0.352 4.701 4.350 -0.001 0.000 0.262 201 T C 0.148 174.822 174.700 -0.044 0.000 0.955 201 T CA -0.581 61.496 62.100 -0.038 0.000 1.022 201 T CB 1.459 70.313 68.868 -0.023 0.000 1.455 201 T HN 0.385 nan 8.240 nan 0.000 0.583 202 D N -0.172 120.204 120.400 -0.039 0.000 2.433 202 D HA 0.289 4.929 4.640 -0.001 0.000 0.211 202 D C 0.309 176.596 176.300 -0.021 0.000 1.114 202 D CA 0.022 54.000 54.000 -0.037 0.000 0.837 202 D CB 0.580 41.355 40.800 -0.043 0.000 0.984 202 D HN 0.608 nan 8.370 nan 0.000 0.505 203 V N -2.091 117.814 119.914 -0.015 0.000 2.864 203 V HA 0.425 4.545 4.120 -0.001 0.000 0.314 203 V C 0.566 176.659 176.094 -0.001 0.000 1.073 203 V CA -0.812 61.483 62.300 -0.008 0.000 0.956 203 V CB 2.116 33.934 31.823 -0.007 0.000 1.023 203 V HN -0.323 nan 8.190 nan 0.000 0.435 204 D N 1.736 122.138 120.400 0.003 0.000 2.311 204 D HA 0.288 4.927 4.640 -0.001 0.000 0.212 204 D C 1.002 177.308 176.300 0.010 0.000 0.972 204 D CA 2.279 56.285 54.000 0.009 0.000 0.887 204 D CB 0.088 40.895 40.800 0.012 0.000 0.915 204 D HN 1.264 nan 8.370 nan 0.000 0.497 205 G N -1.672 107.130 108.800 0.005 0.000 2.439 205 G HA2 0.016 3.976 3.960 -0.001 0.000 0.186 205 G HA3 0.016 3.976 3.960 -0.001 0.000 0.186 205 G C -1.484 173.415 174.900 -0.002 0.000 1.260 205 G CA -0.395 44.707 45.100 0.003 0.000 1.020 205 G HN -0.032 nan 8.290 nan 0.000 0.470 206 V N 1.906 121.818 119.914 -0.004 0.000 2.368 206 V HA 0.538 4.658 4.120 -0.001 0.000 0.266 206 V C 0.419 176.512 176.094 -0.003 0.000 1.045 206 V CA -0.182 62.114 62.300 -0.006 0.000 0.899 206 V CB 0.546 32.363 31.823 -0.011 0.000 1.006 206 V HN 0.538 nan 8.190 nan 0.000 0.470 207 L N 4.984 126.206 121.223 -0.002 0.000 2.334 207 L HA 0.648 4.988 4.340 -0.001 0.000 0.275 207 L C 0.010 176.880 176.870 -0.001 0.000 1.036 207 L CA -0.588 54.252 54.840 -0.000 0.000 0.807 207 L CB 1.658 43.717 42.059 0.001 0.000 1.231 207 L HN 0.523 nan 8.230 nan 0.000 0.438 208 K N 2.241 122.641 120.400 0.000 0.000 2.640 208 K HA 0.151 4.471 4.320 -0.001 0.000 0.245 208 K C -0.995 175.606 176.600 0.001 0.000 0.962 208 K CA -0.433 55.854 56.287 0.000 0.000 0.896 208 K CB 0.770 33.270 32.500 -0.000 0.000 1.147 208 K HN 0.590 nan 8.250 nan 0.000 0.445 209 D N 3.380 123.781 120.400 0.001 0.000 2.699 209 D HA -0.169 4.470 4.640 -0.001 0.000 0.239 209 D C 0.636 176.938 176.300 0.003 0.000 1.136 209 D CA 2.102 56.103 54.000 0.002 0.000 0.668 209 D CB -1.048 39.753 40.800 0.002 0.000 1.060 209 D HN 1.043 nan 8.370 nan 0.000 0.429 210 G N -0.032 108.770 108.800 0.003 0.000 2.189 210 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.267 210 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.267 210 G C 0.329 175.231 174.900 0.005 0.000 0.975 210 G CA 0.768 45.870 45.100 0.004 0.000 0.644 210 G HN 0.708 nan 8.290 nan 0.000 0.537 211 K N 0.375 120.778 120.400 0.005 0.000 2.235 211 K HA 0.608 4.927 4.320 -0.001 0.000 0.266 211 K C 0.094 176.697 176.600 0.006 0.000 0.980 211 K CA -1.088 55.203 56.287 0.006 0.000 0.849 211 K CB 1.042 33.546 32.500 0.006 0.000 1.098 211 K HN 0.194 nan 8.250 nan 0.000 0.445 212 L N 5.860 127.088 121.223 0.008 0.000 2.455 212 L HA 0.235 4.574 4.340 -0.001 0.000 0.272 212 L C -0.659 176.215 176.870 0.007 0.000 1.174 212 L CA 0.436 55.281 54.840 0.008 0.000 0.869 212 L CB 0.306 42.372 42.059 0.012 0.000 1.130 212 L HN 0.559 nan 8.230 nan 0.000 0.474 213 I N 4.903 125.475 120.570 0.003 0.000 2.304 213 I HA 0.132 4.301 4.170 -0.001 0.000 0.291 213 I C 1.310 177.428 176.117 0.001 0.000 1.018 213 I CA -0.039 61.262 61.300 0.001 0.000 1.260 213 I CB 1.506 39.504 38.000 -0.004 0.000 1.390 213 I HN 0.879 nan 8.210 nan 0.000 0.475 214 S N 3.921 119.625 115.700 0.005 0.000 2.345 214 S HA -0.041 4.429 4.470 -0.001 0.000 0.220 214 S C 0.913 175.511 174.600 -0.003 0.000 1.031 214 S CA 1.276 59.481 58.200 0.008 0.000 0.996 214 S CB 0.160 63.370 63.200 0.016 0.000 0.882 214 S HN 0.727 nan 8.310 nan 0.000 0.445 215 T N 1.065 115.615 114.554 -0.007 0.000 2.908 215 T HA 0.743 5.092 4.350 -0.001 0.000 0.290 215 T C -1.272 173.413 174.700 -0.024 0.000 1.034 215 T CA -0.505 61.584 62.100 -0.020 0.000 1.010 215 T CB 1.838 70.700 68.868 -0.009 0.000 1.068 215 T HN 0.225 nan 8.240 nan 0.000 0.481 216 L N 1.823 123.024 121.223 -0.037 0.000 2.513 216 L HA 0.517 4.856 4.340 -0.001 0.000 0.261 216 L C 0.122 176.970 176.870 -0.038 0.000 0.945 216 L CA -0.763 54.057 54.840 -0.034 0.000 0.848 216 L CB 2.674 44.712 42.059 -0.037 0.000 1.334 216 L HN 0.864 nan 8.230 nan 0.000 0.407 217 T N -1.147 113.391 114.554 -0.027 0.000 2.918 217 T HA 0.441 4.790 4.350 -0.001 0.000 0.283 217 T C -2.181 172.503 174.700 -0.026 0.000 1.001 217 T CA -1.933 60.152 62.100 -0.025 0.000 1.041 217 T CB 1.625 70.484 68.868 -0.016 0.000 1.028 217 T HN 0.290 nan 8.240 nan 0.000 0.511 218 P HA -0.135 nan 4.420 nan 0.000 0.216 218 P C 1.103 178.392 177.300 -0.017 0.000 1.154 218 P CA 1.128 64.214 63.100 -0.024 0.000 0.865 218 P CB 0.028 31.715 31.700 -0.021 0.000 0.789 219 D N -0.347 120.045 120.400 -0.013 0.000 2.087 219 D HA -0.179 4.461 4.640 -0.001 0.000 0.192 219 D C 1.857 178.150 176.300 -0.010 0.000 0.993 219 D CA 1.198 55.192 54.000 -0.010 0.000 0.828 219 D CB -0.674 40.121 40.800 -0.007 0.000 0.968 219 D HN 0.333 nan 8.370 nan 0.000 0.448 220 E N 0.502 120.696 120.200 -0.011 0.000 2.219 220 E HA -0.167 4.182 4.350 -0.001 0.000 0.198 220 E C 1.940 178.532 176.600 -0.012 0.000 0.998 220 E CA 0.983 57.377 56.400 -0.011 0.000 0.818 220 E CB -0.047 29.646 29.700 -0.012 0.000 0.741 220 E HN 0.220 nan 8.360 nan 0.000 0.477 221 A N 1.103 123.914 122.820 -0.016 0.000 1.970 221 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 221 A C 1.872 179.448 177.584 -0.013 0.000 1.170 221 A CA 0.786 52.812 52.037 -0.017 0.000 0.645 221 A CB -0.074 18.912 19.000 -0.024 0.000 0.816 221 A HN 0.109 nan 8.150 nan 0.000 0.447 222 E N -0.604 119.590 120.200 -0.011 0.000 2.152 222 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 222 E C 1.505 178.101 176.600 -0.007 0.000 0.983 222 E CA 0.984 57.379 56.400 -0.008 0.000 0.818 222 E CB 0.013 29.708 29.700 -0.007 0.000 0.758 222 E HN 0.567 nan 8.360 nan 0.000 0.467 223 E N 0.529 120.725 120.200 -0.007 0.000 2.512 223 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 223 E C 1.185 177.782 176.600 -0.005 0.000 1.083 223 E CA 0.259 56.656 56.400 -0.005 0.000 0.873 223 E CB -0.014 29.683 29.700 -0.005 0.000 0.897 223 E HN 0.220 nan 8.360 nan 0.000 0.514 224 L N -0.775 120.445 121.223 -0.006 0.000 2.642 224 L HA 0.254 4.593 4.340 -0.001 0.000 0.233 224 L C 1.765 178.632 176.870 -0.004 0.000 1.077 224 L CA 0.072 54.909 54.840 -0.005 0.000 0.879 224 L CB 0.186 42.241 42.059 -0.007 0.000 1.151 224 L HN 0.187 nan 8.230 nan 0.000 0.495 225 I N -0.244 120.324 120.570 -0.005 0.000 2.703 225 I HA -0.130 4.039 4.170 -0.001 0.000 0.259 225 I C 2.660 178.775 176.117 -0.002 0.000 1.151 225 I CA 0.579 61.877 61.300 -0.003 0.000 1.470 225 I CB 0.006 38.004 38.000 -0.003 0.000 1.112 225 I HN 0.236 nan 8.210 nan 0.000 0.437 226 R N 1.121 121.620 120.500 -0.003 0.000 2.062 226 R HA -0.208 4.132 4.340 -0.001 0.000 0.229 226 R C 2.000 178.299 176.300 -0.002 0.000 1.128 226 R CA 1.819 57.917 56.100 -0.002 0.000 0.960 226 R CB -0.362 29.936 30.300 -0.003 0.000 0.855 226 R HN 0.239 nan 8.270 nan 0.000 0.432 227 D N -0.719 119.679 120.400 -0.002 0.000 2.309 227 D HA -0.098 4.542 4.640 -0.001 0.000 0.212 227 D C 0.668 176.967 176.300 -0.002 0.000 0.968 227 D CA 1.471 55.470 54.000 -0.002 0.000 0.882 227 D CB 0.120 40.919 40.800 -0.002 0.000 0.918 227 D HN 0.624 nan 8.370 nan 0.000 0.503 228 G N -0.190 108.609 108.800 -0.002 0.000 2.157 228 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.248 228 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.248 228 G C 1.059 175.958 174.900 -0.001 0.000 0.979 228 G CA 0.800 45.900 45.100 -0.001 0.000 0.650 228 G HN 0.369 nan 8.290 nan 0.000 0.529 229 T N -0.333 114.220 114.554 -0.002 0.000 2.942 229 T HA 0.234 4.583 4.350 -0.001 0.000 0.265 229 T C 1.227 175.926 174.700 -0.002 0.000 1.062 229 T CA 1.192 63.291 62.100 -0.002 0.000 1.139 229 T CB 0.383 69.250 68.868 -0.002 0.000 0.883 229 T HN 0.354 nan 8.240 nan 0.000 0.468 230 V N 3.035 122.947 119.914 -0.002 0.000 2.439 230 V HA 0.564 4.683 4.120 -0.001 0.000 0.282 230 V C 0.388 176.482 176.094 -0.001 0.000 1.039 230 V CA -0.594 61.704 62.300 -0.003 0.000 0.913 230 V CB 1.132 32.953 31.823 -0.004 0.000 0.983 230 V HN 0.540 nan 8.190 nan 0.000 0.460 231 T N 1.338 115.892 114.554 0.000 0.000 2.841 231 T HA 0.811 5.160 4.350 -0.001 0.000 0.296 231 T C 0.345 175.047 174.700 0.004 0.000 1.166 231 T CA 0.211 62.312 62.100 0.003 0.000 1.007 231 T CB 1.638 70.508 68.868 0.003 0.000 1.253 231 T HN 1.758 nan 8.240 nan 0.000 0.511 232 G N 0.855 109.660 108.800 0.009 0.000 2.582 232 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.288 232 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.288 232 G C 1.158 176.064 174.900 0.010 0.000 1.247 232 G CA 0.551 45.658 45.100 0.012 0.000 0.972 232 G HN 1.941 nan 8.290 nan 0.000 0.557 233 G N -1.055 107.750 108.800 0.007 0.000 2.479 233 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.220 233 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.220 233 G C 1.741 176.639 174.900 -0.004 0.000 1.115 233 G CA 2.139 47.239 45.100 0.001 0.000 0.757 233 G HN 0.878 nan 8.290 nan 0.000 0.560 234 M N 0.421 120.018 119.600 -0.004 0.000 2.460 234 M HA 0.198 4.677 4.480 -0.001 0.000 0.263 234 M C 2.100 178.396 176.300 -0.006 0.000 1.071 234 M CA 0.778 56.074 55.300 -0.007 0.000 1.096 234 M CB -0.328 32.269 32.600 -0.006 0.000 1.408 234 M HN 0.269 nan 8.290 nan 0.000 0.463 235 I N 0.186 120.754 120.570 -0.003 0.000 2.163 235 I HA -0.190 3.980 4.170 -0.001 0.000 0.240 235 I C -0.630 175.484 176.117 -0.005 0.000 1.081 235 I CA 1.171 62.470 61.300 -0.002 0.000 1.353 235 I CB -1.830 36.172 38.000 0.003 0.000 1.054 235 I HN 0.183 nan 8.210 nan 0.000 0.407 236 P HA -0.167 nan 4.420 nan 0.000 0.216 236 P C 1.294 178.587 177.300 -0.012 0.000 1.150 236 P CA 1.519 64.613 63.100 -0.009 0.000 0.837 236 P CB -0.013 31.681 31.700 -0.011 0.000 0.786 237 K N -0.536 119.857 120.400 -0.012 0.000 1.973 237 K HA -0.069 4.251 4.320 -0.001 0.000 0.210 237 K C 1.982 178.572 176.600 -0.016 0.000 1.045 237 K CA 1.438 57.716 56.287 -0.015 0.000 0.937 237 K CB -1.243 31.248 32.500 -0.014 0.000 0.721 237 K HN -0.046 nan 8.250 nan 0.000 0.438 238 V N 1.938 121.843 119.914 -0.016 0.000 2.453 238 V HA -0.283 3.837 4.120 -0.001 0.000 0.252 238 V C 2.269 178.352 176.094 -0.018 0.000 1.068 238 V CA 1.975 64.264 62.300 -0.019 0.000 1.070 238 V CB -0.598 31.215 31.823 -0.016 0.000 0.664 238 V HN 0.377 nan 8.190 nan 0.000 0.461 239 E N -0.655 119.537 120.200 -0.014 0.000 2.031 239 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 239 E C 2.274 178.866 176.600 -0.014 0.000 0.994 239 E CA 2.085 58.478 56.400 -0.012 0.000 0.800 239 E CB -0.334 29.361 29.700 -0.008 0.000 0.752 239 E HN 0.618 nan 8.360 nan 0.000 0.447 240 C N 0.110 119.401 119.300 -0.015 0.000 2.429 240 C HA -0.094 4.366 4.460 -0.001 0.000 0.277 240 C C 2.771 177.748 174.990 -0.021 0.000 1.262 240 C CA 0.850 59.858 59.018 -0.016 0.000 1.733 240 C CB -1.111 26.620 27.740 -0.016 0.000 2.010 240 C HN 0.623 nan 8.230 nan 0.000 0.483 241 A N 0.019 122.824 122.820 -0.025 0.000 1.865 241 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 241 A C 2.296 179.859 177.584 -0.035 0.000 1.191 241 A CA 2.351 54.367 52.037 -0.036 0.000 0.623 241 A CB -0.887 18.087 19.000 -0.042 0.000 0.826 241 A HN 0.354 nan 8.150 nan 0.000 0.444 242 V N -0.447 119.450 119.914 -0.029 0.000 2.261 242 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 242 V C 2.843 178.925 176.094 -0.020 0.000 1.047 242 V CA 2.418 64.703 62.300 -0.025 0.000 1.015 242 V CB -0.845 30.967 31.823 -0.019 0.000 0.642 242 V HN 0.684 nan 8.190 nan 0.000 0.446 243 S N -0.396 115.294 115.700 -0.016 0.000 2.365 243 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 243 S C 2.139 176.731 174.600 -0.013 0.000 1.039 243 S CA 1.894 60.086 58.200 -0.012 0.000 1.033 243 S CB -0.416 62.778 63.200 -0.011 0.000 0.887 243 S HN 0.633 nan 8.310 nan 0.000 0.447 244 A N 0.825 123.635 122.820 -0.017 0.000 1.865 244 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 244 A C 2.374 179.946 177.584 -0.019 0.000 1.191 244 A CA 1.983 54.010 52.037 -0.018 0.000 0.623 244 A CB -1.227 17.759 19.000 -0.024 0.000 0.826 244 A HN 0.467 nan 8.150 nan 0.000 0.444 245 V N -0.027 119.871 119.914 -0.027 0.000 2.287 245 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 245 V C 2.628 178.713 176.094 -0.015 0.000 1.053 245 V CA 2.407 64.691 62.300 -0.027 0.000 1.027 245 V CB -0.857 30.944 31.823 -0.037 0.000 0.646 245 V HN 0.532 nan 8.190 nan 0.000 0.447 246 R N 0.144 120.636 120.500 -0.013 0.000 2.148 246 R HA -0.019 4.320 4.340 -0.001 0.000 0.223 246 R C 2.231 178.530 176.300 -0.002 0.000 1.088 246 R CA 1.047 57.144 56.100 -0.006 0.000 0.985 246 R CB -0.535 29.762 30.300 -0.006 0.000 0.880 246 R HN 0.577 nan 8.270 nan 0.000 0.451 247 G N -0.937 107.861 108.800 -0.003 0.000 2.848 247 G HA2 0.134 4.093 3.960 -0.001 0.000 0.208 247 G HA3 0.134 4.093 3.960 -0.001 0.000 0.208 247 G C 0.818 175.722 174.900 0.006 0.000 1.152 247 G CA 0.558 45.659 45.100 0.001 0.000 0.789 247 G HN 0.469 nan 8.290 nan 0.000 0.531 248 G N -1.537 107.267 108.800 0.006 0.000 2.229 248 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.189 248 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.189 248 G C 0.175 175.083 174.900 0.013 0.000 1.000 248 G CA -0.058 45.050 45.100 0.013 0.000 0.663 248 G HN 0.541 nan 8.290 nan 0.000 0.493 249 V N 2.015 121.930 119.914 0.002 0.000 2.508 249 V HA 0.477 4.596 4.120 -0.001 0.000 0.281 249 V C 2.055 178.144 176.094 -0.009 0.000 1.041 249 V CA 0.929 63.227 62.300 -0.003 0.000 1.016 249 V CB 1.080 32.892 31.823 -0.018 0.000 0.984 249 V HN 0.555 nan 8.190 nan 0.000 0.478 250 G N 3.684 112.485 108.800 0.001 0.000 2.469 250 G HA2 0.165 4.125 3.960 -0.001 0.000 0.220 250 G HA3 0.165 4.125 3.960 -0.001 0.000 0.220 250 G C 0.475 175.358 174.900 -0.029 0.000 1.136 250 G CA 1.025 46.130 45.100 0.008 0.000 0.759 250 G HN 1.327 nan 8.290 nan 0.000 0.562 251 A N -1.985 120.790 122.820 -0.075 0.000 2.586 251 A HA 0.526 4.845 4.320 -0.001 0.000 0.296 251 A C -1.044 176.425 177.584 -0.192 0.000 1.040 251 A CA 0.054 51.998 52.037 -0.154 0.000 0.701 251 A CB 0.671 19.555 19.000 -0.193 0.000 1.277 251 A HN 1.489 nan 8.150 nan 0.000 0.413 252 V N 0.435 120.201 119.914 -0.247 0.000 2.715 252 V HA 0.868 4.988 4.120 -0.001 0.000 0.310 252 V C -0.832 175.077 176.094 -0.307 0.000 1.054 252 V CA -0.515 61.680 62.300 -0.174 0.000 0.928 252 V CB 1.772 33.538 31.823 -0.096 0.000 1.007 252 V HN 0.931 nan 8.190 nan 0.000 0.437 253 H N 5.074 124.069 119.070 -0.124 0.000 2.547 253 H HA 0.553 5.108 4.556 -0.001 0.000 0.342 253 H C -1.009 174.277 175.328 -0.069 0.000 1.048 253 H CA -0.503 55.482 56.048 -0.105 0.000 1.204 253 H CB 2.314 31.989 29.762 -0.145 0.000 1.493 253 H HN 0.643 nan 8.280 nan 0.000 0.511 254 I N 5.940 126.534 120.570 0.040 0.000 2.371 254 I HA 0.247 4.416 4.170 -0.001 0.000 0.282 254 I C 0.322 176.456 176.117 0.030 0.000 1.031 254 I CA -0.319 60.994 61.300 0.021 0.000 1.180 254 I CB 0.558 38.556 38.000 -0.004 0.000 1.336 254 I HN 0.387 nan 8.210 nan 0.000 0.467 255 I N 2.282 122.872 120.570 0.034 0.000 3.108 255 I HA 0.550 4.720 4.170 -0.001 0.000 0.312 255 I C -0.326 175.804 176.117 0.021 0.000 1.095 255 I CA -0.976 60.343 61.300 0.032 0.000 1.000 255 I CB 1.886 39.910 38.000 0.039 0.000 1.229 255 I HN 0.294 nan 8.210 nan 0.000 0.454 256 N N 2.107 120.819 118.700 0.021 0.000 2.402 256 N HA 0.141 4.880 4.740 -0.001 0.000 0.252 256 N C 0.966 176.483 175.510 0.013 0.000 1.118 256 N CA 0.368 53.425 53.050 0.011 0.000 0.945 256 N CB 1.510 40.004 38.487 0.012 0.000 1.147 256 N HN 0.963 nan 8.380 nan 0.000 0.495 257 G N 2.239 111.035 108.800 -0.006 0.000 2.498 257 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.219 257 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.219 257 G C 1.206 176.095 174.900 -0.018 0.000 1.119 257 G CA 0.703 45.793 45.100 -0.017 0.000 0.766 257 G HN 0.600 nan 8.290 nan 0.000 0.552 258 G N -0.383 108.406 108.800 -0.017 0.000 2.777 258 G HA2 0.237 4.196 3.960 -0.001 0.000 0.211 258 G HA3 0.237 4.196 3.960 -0.001 0.000 0.211 258 G C 0.483 175.385 174.900 0.004 0.000 1.149 258 G CA -0.262 44.829 45.100 -0.015 0.000 0.785 258 G HN 0.367 nan 8.290 nan 0.000 0.536 259 L N 1.684 122.917 121.223 0.017 0.000 2.313 259 L HA 0.338 4.677 4.340 -0.001 0.000 0.282 259 L C 0.137 177.029 176.870 0.037 0.000 1.092 259 L CA -0.966 53.893 54.840 0.032 0.000 0.831 259 L CB 0.369 42.454 42.059 0.043 0.000 1.159 259 L HN 0.121 nan 8.230 nan 0.000 0.442 260 E N 5.294 125.512 120.200 0.029 0.000 2.415 260 E HA -0.005 4.345 4.350 -0.001 0.000 0.263 260 E C -0.168 176.474 176.600 0.069 0.000 0.995 260 E CA 0.259 56.647 56.400 -0.020 0.000 0.915 260 E CB 0.009 29.713 29.700 0.006 0.000 0.951 260 E HN 0.604 nan 8.360 nan 0.000 0.449 261 H N 0.476 119.594 119.070 0.080 0.000 2.820 261 H HA -0.239 4.317 4.556 -0.001 0.000 0.295 261 H C 1.072 176.448 175.328 0.080 0.000 1.187 261 H CA 0.537 56.632 56.048 0.077 0.000 1.144 261 H CB -1.659 28.138 29.762 0.057 0.000 1.354 261 H HN 0.690 nan 8.280 nan 0.000 0.395 262 A N 0.681 123.589 122.820 0.148 0.000 1.883 262 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 262 A C 2.602 180.248 177.584 0.103 0.000 1.186 262 A CA 1.780 53.884 52.037 0.112 0.000 0.624 262 A CB -0.451 18.602 19.000 0.088 0.000 0.822 262 A HN 0.438 nan 8.150 nan 0.000 0.444 263 I N -1.107 119.539 120.570 0.127 0.000 2.226 263 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 263 I C 2.428 178.605 176.117 0.101 0.000 1.100 263 I CA 1.155 62.507 61.300 0.087 0.000 1.374 263 I CB -0.337 37.733 38.000 0.117 0.000 1.057 263 I HN 0.338 nan 8.210 nan 0.000 0.413 264 L N 0.649 121.983 121.223 0.185 0.000 2.046 264 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 264 L C 2.278 179.281 176.870 0.222 0.000 1.077 264 L CA 1.842 56.837 54.840 0.258 0.000 0.747 264 L CB -0.455 41.735 42.059 0.219 0.000 0.896 264 L HN 0.131 nan 8.230 nan 0.000 0.432 265 L N -1.008 120.305 121.223 0.150 0.000 2.141 265 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 265 L C 2.448 179.349 176.870 0.053 0.000 1.094 265 L CA 1.061 55.967 54.840 0.111 0.000 0.763 265 L CB -0.390 41.728 42.059 0.100 0.000 0.908 265 L HN 0.300 nan 8.230 nan 0.000 0.437 266 E N 0.454 120.653 120.200 -0.001 0.000 2.076 266 E HA -0.150 4.199 4.350 -0.001 0.000 0.190 266 E C 2.103 178.567 176.600 -0.227 0.000 0.979 266 E CA 1.046 57.391 56.400 -0.093 0.000 0.807 266 E CB 0.141 29.759 29.700 -0.136 0.000 0.761 266 E HN 0.209 nan 8.360 nan 0.000 0.454 267 I N -0.083 120.327 120.570 -0.266 0.000 2.333 267 I HA -0.108 4.062 4.170 -0.001 0.000 0.246 267 I C 0.916 176.657 176.117 -0.627 0.000 1.106 267 I CA 1.010 62.009 61.300 -0.501 0.000 1.411 267 I CB -0.793 36.869 38.000 -0.563 0.000 1.082 267 I HN 0.072 nan 8.210 nan 0.000 0.420 268 F N 1.540 121.501 119.950 0.017 0.000 2.798 268 F HA 0.180 4.706 4.527 -0.001 0.000 0.291 268 F C 0.927 176.830 175.800 0.171 0.000 1.174 268 F CA -0.350 57.726 58.000 0.126 0.000 1.392 268 F CB -0.270 38.819 39.000 0.148 0.000 0.966 268 F HN -0.042 nan 8.300 nan 0.000 0.509 269 S N -1.687 114.117 115.700 0.173 0.000 2.564 269 S HA 0.461 4.931 4.470 -0.001 0.000 0.274 269 S C 0.650 175.378 174.600 0.213 0.000 1.124 269 S CA -0.976 57.358 58.200 0.222 0.000 0.869 269 S CB 2.339 65.625 63.200 0.143 0.000 1.105 269 S HN 0.238 nan 8.310 nan 0.000 0.472 270 R N 1.274 121.942 120.500 0.280 0.000 2.066 270 R HA 0.060 4.400 4.340 -0.001 0.000 0.232 270 R C 1.676 178.063 176.300 0.144 0.000 1.131 270 R CA 1.478 57.738 56.100 0.267 0.000 0.955 270 R CB -0.307 30.118 30.300 0.209 0.000 0.851 270 R HN 0.772 nan 8.270 nan 0.000 0.432 271 K N -0.447 120.017 120.400 0.107 0.000 2.155 271 K HA 0.071 4.390 4.320 -0.001 0.000 0.203 271 K C 0.829 177.465 176.600 0.060 0.000 1.052 271 K CA 0.675 57.007 56.287 0.075 0.000 0.948 271 K CB -0.037 32.502 32.500 0.064 0.000 0.728 271 K HN 0.448 nan 8.250 nan 0.000 0.448 272 G N 1.369 110.202 108.800 0.054 0.000 2.796 272 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.571 272 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.571 272 G C 0.031 174.957 174.900 0.043 0.000 1.370 272 G CA -0.161 44.962 45.100 0.039 0.000 0.856 272 G HN 0.302 nan 8.290 nan 0.000 0.538 273 I N -2.728 117.866 120.570 0.041 0.000 4.026 273 I HA 0.721 4.890 4.170 -0.001 0.000 0.324 273 I C 0.913 177.053 176.117 0.038 0.000 1.474 273 I CA 0.765 62.090 61.300 0.041 0.000 1.107 273 I CB 0.493 38.521 38.000 0.046 0.000 1.345 273 I HN 1.561 nan 8.210 nan 0.000 0.531 274 G N 0.060 108.884 108.800 0.041 0.000 2.793 274 G HA2 0.582 4.541 3.960 -0.001 0.000 0.248 274 G HA3 0.582 4.541 3.960 -0.001 0.000 0.248 274 G C -1.326 173.594 174.900 0.032 0.000 1.198 274 G CA -0.352 44.770 45.100 0.036 0.000 0.865 274 G HN -0.041 nan 8.290 nan 0.000 0.534 275 T N 1.291 115.858 114.554 0.022 0.000 2.779 275 T HA 0.579 4.928 4.350 -0.001 0.000 0.280 275 T C -0.292 174.382 174.700 -0.044 0.000 0.987 275 T CA -0.121 61.975 62.100 -0.006 0.000 0.966 275 T CB 1.292 70.150 68.868 -0.017 0.000 0.933 275 T HN 0.515 nan 8.240 nan 0.000 0.442 276 M N 4.839 124.383 119.600 -0.094 0.000 2.181 276 M HA 0.563 5.042 4.480 -0.001 0.000 0.323 276 M C -1.655 174.517 176.300 -0.215 0.000 1.004 276 M CA -0.782 54.352 55.300 -0.276 0.000 0.941 276 M CB 0.573 32.990 32.600 -0.305 0.000 1.579 276 M HN 0.549 nan 8.290 nan 0.000 0.427 277 I N 6.300 126.727 120.570 -0.239 0.000 2.339 277 I HA 0.441 4.611 4.170 -0.001 0.000 0.290 277 I C -0.617 175.408 176.117 -0.153 0.000 0.994 277 I CA -0.351 60.859 61.300 -0.150 0.000 1.191 277 I CB 1.120 39.053 38.000 -0.111 0.000 1.343 277 I HN 0.681 nan 8.210 nan 0.000 0.458 278 K N 4.616 124.955 120.400 -0.102 0.000 2.579 278 K HA 0.502 4.821 4.320 -0.001 0.000 0.284 278 K C -1.171 175.405 176.600 -0.040 0.000 0.990 278 K CA -1.023 55.219 56.287 -0.074 0.000 0.880 278 K CB 1.631 34.087 32.500 -0.074 0.000 1.488 278 K HN 0.115 nan 8.250 nan 0.000 0.425 279 E N 1.089 121.275 120.200 -0.024 0.000 2.416 279 E HA 0.151 4.500 4.350 -0.001 0.000 0.254 279 E C 0.080 176.677 176.600 -0.004 0.000 1.241 279 E CA -0.259 56.135 56.400 -0.011 0.000 0.969 279 E CB 0.382 30.080 29.700 -0.004 0.000 0.999 279 E HN 0.437 nan 8.360 nan 0.000 0.481 280 L N 0.906 122.129 121.223 0.000 0.000 2.436 280 L HA 0.163 4.503 4.340 -0.001 0.000 0.265 280 L C 0.443 177.320 176.870 0.011 0.000 1.168 280 L CA 0.276 55.120 54.840 0.005 0.000 0.815 280 L CB 0.252 42.314 42.059 0.005 0.000 1.109 280 L HN 0.603 nan 8.230 nan 0.000 0.462 281 E N 0.236 120.445 120.200 0.016 0.000 2.393 281 E HA 0.645 4.994 4.350 -0.001 0.000 0.278 281 E C -1.086 175.528 176.600 0.023 0.000 1.171 281 E CA -0.883 55.529 56.400 0.020 0.000 0.904 281 E CB 0.604 30.319 29.700 0.025 0.000 1.309 281 E HN 0.569 nan 8.360 nan 0.000 0.423 282 G N 0.000 108.813 108.800 0.022 0.000 5.446 282 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 282 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 282 G CA 0.000 45.113 45.100 0.021 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925