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 2iu8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQSTYSLEQ LADFLKVEFQ GNGATLLSGV EEIEEAKTAH ITFLDNEKYA DATA SEQUENCE KHLKSSEAGA IIISRTQFQK YRDLNKNFLI TSESPSLVFQ KCLELFITPV DATA SEQUENCE DSGFPGIHPT AVIHPTAIIE DHVCIEPYAV VCQHAHVGSA CHIGSGSVIG DATA SEQUENCE AYSTVGEHSY IHPRVVIRER VSIGKRVIIQ PGAVIGSCGF GYVTSAFGQH DATA SEQUENCE KHLKHLGKVI IEDDVEIGAN TTIDRGRFKH SVVREGSKID NLVQIAHQVE DATA SEQUENCE VGQHSMIVAQ AGIAGSTKIG NHVIIGGQAG ITGHICIADH VIMMAQTGVT DATA SEQUENCE KSITSPGIYG GAPARPYQEI HRQVAKVRNL PRLEERIAAL EKLVQ 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 S N 1.252 116.974 115.700 0.036 0.000 3.812 2 S HA 0.128 4.598 4.470 0.000 0.000 0.195 2 S C 0.741 175.388 174.600 0.078 0.000 1.460 2 S CA -0.153 58.081 58.200 0.058 0.000 1.052 2 S CB 0.035 63.291 63.200 0.093 0.000 1.385 2 S HN 0.472 nan 8.310 nan 0.000 0.490 3 Q N 1.764 121.579 119.800 0.027 0.000 2.401 3 Q HA 0.109 4.449 4.340 0.000 0.000 0.202 3 Q C -0.061 175.932 176.000 -0.013 0.000 0.914 3 Q CA 0.103 55.909 55.803 0.005 0.000 1.006 3 Q CB -0.382 28.346 28.738 -0.017 0.000 1.041 3 Q HN 0.316 nan 8.270 nan 0.000 0.501 4 S N -0.168 115.551 115.700 0.032 0.000 2.565 4 S HA 0.315 4.785 4.470 0.000 0.000 0.276 4 S C -0.423 174.128 174.600 -0.082 0.000 1.326 4 S CA -0.321 57.810 58.200 -0.113 0.000 1.045 4 S CB 1.235 64.308 63.200 -0.212 0.000 0.918 4 S HN 0.266 nan 8.310 nan 0.000 0.505 5 T N 3.779 118.125 114.554 -0.346 0.000 2.841 5 T HA 0.551 4.902 4.350 0.000 0.000 0.285 5 T C -1.315 173.078 174.700 -0.511 0.000 0.991 5 T CA -0.315 61.638 62.100 -0.246 0.000 0.966 5 T CB 0.483 69.266 68.868 -0.141 0.000 0.962 5 T HN 0.447 nan 8.240 nan 0.000 0.438 6 Y N 0.579 120.916 120.300 0.062 0.000 2.630 6 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 6 Y C 0.862 176.754 175.900 -0.014 0.000 1.051 6 Y CA -1.285 56.805 58.100 -0.016 0.000 1.121 6 Y CB 1.271 39.684 38.460 -0.078 0.000 1.299 6 Y HN 0.638 nan 8.280 nan 0.000 0.498 7 S N 0.660 116.435 115.700 0.126 0.000 2.616 7 S HA 0.223 4.693 4.470 0.000 0.000 0.277 7 S C 0.693 175.275 174.600 -0.029 0.000 1.234 7 S CA -0.729 57.486 58.200 0.025 0.000 1.028 7 S CB 1.233 64.427 63.200 -0.009 0.000 0.988 7 S HN 0.758 nan 8.310 nan 0.000 0.522 8 L N 1.286 122.452 121.223 -0.094 0.000 2.081 8 L HA -0.086 4.254 4.340 0.000 0.000 0.212 8 L C 2.352 178.952 176.870 -0.450 0.000 1.080 8 L CA 2.198 56.916 54.840 -0.203 0.000 0.754 8 L CB -0.989 40.951 42.059 -0.200 0.000 0.893 8 L HN 1.014 nan 8.230 nan 0.000 0.433 9 E N -1.266 118.635 120.200 -0.498 0.000 2.072 9 E HA -0.242 4.108 4.350 0.000 0.000 0.191 9 E C 2.184 178.643 176.600 -0.236 0.000 0.985 9 E CA 1.107 57.171 56.400 -0.560 0.000 0.801 9 E CB -0.095 29.432 29.700 -0.289 0.000 0.750 9 E HN 0.660 nan 8.360 nan 0.000 0.452 10 Q N 0.052 119.781 119.800 -0.118 0.000 2.030 10 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 10 Q C 2.248 178.207 176.000 -0.069 0.000 0.986 10 Q CA 1.121 56.892 55.803 -0.052 0.000 0.843 10 Q CB -0.144 28.599 28.738 0.008 0.000 0.904 10 Q HN 0.288 nan 8.270 nan 0.000 0.420 11 L N 0.578 121.747 121.223 -0.091 0.000 1.978 11 L HA -0.255 4.086 4.340 0.000 0.000 0.218 11 L C 2.312 179.182 176.870 -0.000 0.000 1.075 11 L CA 2.431 57.233 54.840 -0.063 0.000 0.767 11 L CB -1.573 40.467 42.059 -0.031 0.000 0.890 11 L HN 0.253 nan 8.230 nan 0.000 0.434 12 A N -0.894 121.888 122.820 -0.062 0.000 1.940 12 A HA -0.283 4.037 4.320 0.000 0.000 0.219 12 A C 2.083 179.686 177.584 0.031 0.000 1.176 12 A CA 2.030 54.067 52.037 -0.000 0.000 0.631 12 A CB -0.704 18.292 19.000 -0.006 0.000 0.814 12 A HN 0.586 nan 8.150 nan 0.000 0.446 13 D N -1.419 118.992 120.400 0.019 0.000 2.103 13 D HA -0.133 4.507 4.640 0.000 0.000 0.199 13 D C 1.692 178.015 176.300 0.038 0.000 0.978 13 D CA 1.206 55.227 54.000 0.035 0.000 0.829 13 D CB -0.366 40.455 40.800 0.034 0.000 0.981 13 D HN 0.412 nan 8.370 nan 0.000 0.464 14 F N 0.255 120.139 119.950 -0.111 0.000 2.091 14 F HA -0.192 4.335 4.527 0.000 0.000 0.299 14 F C 1.862 177.596 175.800 -0.110 0.000 1.103 14 F CA 1.021 58.938 58.000 -0.138 0.000 1.228 14 F CB -0.041 38.819 39.000 -0.232 0.000 0.984 14 F HN -0.007 nan 8.300 nan 0.000 0.477 15 L N 0.653 121.794 121.223 -0.136 0.000 2.395 15 L HA -0.032 4.308 4.340 0.000 0.000 0.218 15 L C 0.658 177.437 176.870 -0.152 0.000 1.130 15 L CA 0.854 55.574 54.840 -0.200 0.000 0.826 15 L CB -0.935 41.104 42.059 -0.033 0.000 0.941 15 L HN 0.074 nan 8.230 nan 0.000 0.451 16 K N -0.143 120.199 120.400 -0.096 0.000 3.393 16 K HA -0.134 4.186 4.320 0.000 0.000 0.272 16 K C -0.779 175.808 176.600 -0.022 0.000 1.004 16 K CA 0.262 56.516 56.287 -0.056 0.000 0.764 16 K CB -2.097 30.351 32.500 -0.086 0.000 1.373 16 K HN 0.066 nan 8.250 nan 0.000 0.458 17 V N 0.686 120.611 119.914 0.018 0.000 2.876 17 V HA 0.254 4.374 4.120 0.000 0.000 0.312 17 V C 0.378 176.527 176.094 0.091 0.000 1.085 17 V CA -0.933 61.391 62.300 0.040 0.000 0.945 17 V CB 2.378 34.228 31.823 0.047 0.000 1.017 17 V HN 0.203 nan 8.190 nan 0.000 0.428 18 E N 2.779 123.010 120.200 0.052 0.000 2.390 18 E HA 0.328 4.678 4.350 0.000 0.000 0.261 18 E C -0.930 175.753 176.600 0.139 0.000 1.076 18 E CA 0.140 56.565 56.400 0.042 0.000 0.905 18 E CB 1.307 30.959 29.700 -0.079 0.000 0.984 18 E HN 0.515 nan 8.360 nan 0.000 0.427 19 F N -0.762 119.172 119.950 -0.028 0.000 2.588 19 F HA 0.495 5.022 4.527 0.000 0.000 0.314 19 F C -0.543 175.262 175.800 0.009 0.000 1.069 19 F CA -1.117 56.888 58.000 0.007 0.000 0.931 19 F CB 1.414 40.437 39.000 0.038 0.000 1.260 19 F HN 0.202 nan 8.300 nan 0.000 0.465 20 Q N 2.153 122.029 119.800 0.126 0.000 2.342 20 Q HA 0.671 5.011 4.340 0.000 0.000 0.267 20 Q C -0.316 175.827 176.000 0.237 0.000 1.038 20 Q CA -0.331 55.528 55.803 0.094 0.000 0.832 20 Q CB 2.037 30.935 28.738 0.267 0.000 1.323 20 Q HN 1.447 nan 8.270 nan 0.000 0.448 21 G N 2.444 111.352 108.800 0.181 0.000 2.408 21 G HA2 -0.198 3.762 3.960 0.000 0.000 0.682 21 G HA3 -0.198 3.762 3.960 0.000 0.000 0.682 21 G C -1.206 173.860 174.900 0.277 0.000 1.303 21 G CA -0.915 44.303 45.100 0.196 0.000 0.966 21 G HN 0.657 nan 8.290 nan 0.000 0.560 22 N N 0.871 119.675 118.700 0.173 0.000 2.429 22 N HA 0.292 5.032 4.740 0.000 0.000 0.271 22 N C 1.676 177.280 175.510 0.157 0.000 1.272 22 N CA 1.186 54.326 53.050 0.150 0.000 0.921 22 N CB 0.893 39.425 38.487 0.075 0.000 1.128 22 N HN 1.156 nan 8.380 nan 0.000 0.481 23 G N 2.414 111.346 108.800 0.220 0.000 2.509 23 G HA2 -0.130 3.831 3.960 0.000 0.000 0.218 23 G HA3 -0.130 3.831 3.960 0.000 0.000 0.218 23 G C 1.147 176.025 174.900 -0.036 0.000 1.124 23 G CA 0.719 45.831 45.100 0.020 0.000 0.776 23 G HN 0.653 nan 8.290 nan 0.000 0.547 24 A N 0.107 122.940 122.820 0.022 0.000 2.169 24 A HA 0.279 4.599 4.320 0.000 0.000 0.212 24 A C 1.409 178.992 177.584 -0.002 0.000 1.153 24 A CA 0.528 52.570 52.037 0.008 0.000 0.756 24 A CB -0.334 18.679 19.000 0.021 0.000 0.813 24 A HN 0.202 nan 8.150 nan 0.000 0.471 25 T N 1.501 116.054 114.554 -0.002 0.000 2.905 25 T HA 0.267 4.617 4.350 0.000 0.000 0.299 25 T C -0.054 174.643 174.700 -0.006 0.000 1.024 25 T CA 0.583 62.680 62.100 -0.005 0.000 1.151 25 T CB 0.052 68.920 68.868 0.000 0.000 0.987 25 T HN 0.248 nan 8.240 nan 0.000 0.535 26 L N 4.461 125.678 121.223 -0.009 0.000 2.265 26 L HA 0.488 4.829 4.340 0.000 0.000 0.289 26 L C -0.208 176.661 176.870 -0.002 0.000 1.033 26 L CA -0.648 54.188 54.840 -0.006 0.000 0.814 26 L CB 0.529 42.572 42.059 -0.027 0.000 1.203 26 L HN 0.412 nan 8.230 nan 0.000 0.423 27 L N 3.035 124.291 121.223 0.055 0.000 2.322 27 L HA 0.479 4.819 4.340 0.000 0.000 0.281 27 L C 0.557 177.497 176.870 0.116 0.000 1.014 27 L CA -0.137 54.751 54.840 0.081 0.000 0.815 27 L CB 1.844 44.004 42.059 0.169 0.000 1.247 27 L HN 0.691 nan 8.230 nan 0.000 0.421 28 S N -0.348 115.297 115.700 -0.091 0.000 2.937 28 S HA 0.652 5.123 4.470 0.000 0.000 0.252 28 S C 0.161 174.324 174.600 -0.728 0.000 1.022 28 S CA -0.016 58.052 58.200 -0.220 0.000 1.079 28 S CB 0.856 63.971 63.200 -0.141 0.000 1.035 28 S HN 0.916 nan 8.310 nan 0.000 0.594 29 G N 0.811 109.080 108.800 -0.885 0.000 2.342 29 G HA2 0.501 4.461 3.960 0.000 0.000 0.297 29 G HA3 0.501 4.461 3.960 0.000 0.000 0.297 29 G C -1.403 173.297 174.900 -0.334 0.000 1.313 29 G CA -0.037 44.506 45.100 -0.929 0.000 0.830 29 G HN 1.003 nan 8.290 nan 0.000 0.506 30 V N -2.463 117.350 119.914 -0.168 0.000 2.815 30 V HA 0.989 5.109 4.120 0.000 0.000 0.314 30 V C -0.495 175.585 176.094 -0.023 0.000 1.064 30 V CA -0.851 61.481 62.300 0.053 0.000 0.952 30 V CB 1.747 33.596 31.823 0.043 0.000 1.020 30 V HN 1.074 nan 8.190 nan 0.000 0.439 31 E N 0.832 121.065 120.200 0.056 0.000 2.430 31 E HA 0.379 4.729 4.350 0.000 0.000 0.279 31 E C -0.991 175.604 176.600 -0.008 0.000 1.003 31 E CA -0.568 55.751 56.400 -0.135 0.000 0.801 31 E CB 1.967 31.335 29.700 -0.555 0.000 1.313 31 E HN 1.029 nan 8.360 nan 0.000 0.459 32 E N 2.554 122.703 120.200 -0.086 0.000 2.373 32 E HA 0.193 4.544 4.350 0.000 0.000 0.263 32 E C 1.018 177.511 176.600 -0.178 0.000 1.073 32 E CA -0.361 55.941 56.400 -0.164 0.000 0.894 32 E CB 1.126 30.741 29.700 -0.141 0.000 1.008 32 E HN 0.650 nan 8.360 nan 0.000 0.420 33 I N 1.376 121.790 120.570 -0.261 0.000 2.185 33 I HA -0.328 3.842 4.170 0.000 0.000 0.246 33 I C 2.183 178.224 176.117 -0.125 0.000 1.088 33 I CA 1.998 63.198 61.300 -0.166 0.000 1.347 33 I CB -0.072 37.827 38.000 -0.169 0.000 1.041 33 I HN 0.706 nan 8.210 nan 0.000 0.415 34 E N -0.012 120.043 120.200 -0.243 0.000 2.502 34 E HA -0.138 4.212 4.350 0.000 0.000 0.194 34 E C 0.930 177.434 176.600 -0.160 0.000 1.062 34 E CA 0.612 56.815 56.400 -0.329 0.000 0.867 34 E CB -0.072 29.181 29.700 -0.745 0.000 0.888 34 E HN 0.620 nan 8.360 nan 0.000 0.510 35 E N 0.529 120.660 120.200 -0.115 0.000 2.541 35 E HA 0.239 4.590 4.350 0.000 0.000 0.219 35 E C 0.414 176.998 176.600 -0.026 0.000 0.922 35 E CA 0.174 56.531 56.400 -0.070 0.000 1.095 35 E CB 0.724 30.372 29.700 -0.087 0.000 1.112 35 E HN 0.239 nan 8.360 nan 0.000 0.516 36 A N 2.498 125.308 122.820 -0.018 0.000 2.565 36 A HA 0.085 4.405 4.320 0.000 0.000 0.237 36 A C 0.524 178.230 177.584 0.203 0.000 1.053 36 A CA 0.469 52.560 52.037 0.091 0.000 0.755 36 A CB 0.322 19.371 19.000 0.082 0.000 0.980 36 A HN -0.151 nan 8.150 nan 0.000 0.506 37 K N 0.787 121.454 120.400 0.445 0.000 2.303 37 K HA 0.390 4.710 4.320 0.000 0.000 0.233 37 K C 1.651 178.244 176.600 -0.012 0.000 1.046 37 K CA 0.187 56.552 56.287 0.129 0.000 0.895 37 K CB 0.527 33.050 32.500 0.038 0.000 1.220 37 K HN 0.789 nan 8.250 nan 0.000 0.470 38 T N -1.784 112.734 114.554 -0.060 0.000 2.822 38 T HA -0.168 4.182 4.350 0.000 0.000 0.270 38 T C 1.652 176.281 174.700 -0.117 0.000 1.064 38 T CA 1.496 63.556 62.100 -0.067 0.000 1.131 38 T CB -0.185 68.649 68.868 -0.056 0.000 0.858 38 T HN 0.540 nan 8.240 nan 0.000 0.483 39 A N 0.518 123.183 122.820 -0.258 0.000 2.235 39 A HA 0.222 4.542 4.320 0.000 0.000 0.208 39 A C 0.487 177.884 177.584 -0.312 0.000 1.172 39 A CA -0.085 51.760 52.037 -0.319 0.000 0.786 39 A CB -0.607 18.143 19.000 -0.418 0.000 0.804 39 A HN 0.790 nan 8.150 nan 0.000 0.479 40 H N -1.352 117.704 119.070 -0.022 0.000 2.469 40 H HA 0.569 5.125 4.556 0.000 0.000 0.342 40 H C -0.721 174.641 175.328 0.056 0.000 1.115 40 H CA -0.792 55.250 56.048 -0.009 0.000 1.204 40 H CB 1.582 31.344 29.762 0.001 0.000 1.492 40 H HN 0.209 nan 8.280 nan 0.000 0.499 41 I N 1.997 122.715 120.570 0.246 0.000 2.396 41 I HA 0.231 4.401 4.170 0.000 0.000 0.292 41 I C 0.602 176.948 176.117 0.381 0.000 0.999 41 I CA 0.187 61.652 61.300 0.275 0.000 1.310 41 I CB 1.489 39.656 38.000 0.279 0.000 1.404 41 I HN 0.547 nan 8.210 nan 0.000 0.496 42 T N 5.406 120.180 114.554 0.366 0.000 0.000 42 T HA 0.749 5.099 4.350 0.000 0.000 0.000 42 T C -1.300 173.618 174.700 0.362 0.000 0.000 42 T CA -0.522 61.783 62.100 0.340 0.000 0.000 42 T CB 1.293 70.218 68.868 0.095 0.000 0.000 42 T HN 0.400 nan 8.240 nan 0.000 0.000 43 F N 0.612 120.499 119.950 -0.105 0.000 2.643 43 F HA 0.888 5.415 4.527 0.000 0.000 0.314 43 F C -2.067 173.649 175.800 -0.140 0.000 1.096 43 F CA -1.375 56.572 58.000 -0.088 0.000 0.953 43 F CB 1.368 40.278 39.000 -0.151 0.000 1.345 43 F HN 0.485 nan 8.300 nan 0.000 0.468 44 L N 2.339 123.520 121.223 -0.069 0.000 2.415 44 L HA 0.446 4.786 4.340 0.000 0.000 0.268 44 L C -0.884 176.005 176.870 0.033 0.000 0.984 44 L CA 0.201 54.940 54.840 -0.169 0.000 0.853 44 L CB 1.206 43.243 42.059 -0.038 0.000 1.215 44 L HN 0.900 nan 8.230 nan 0.000 0.419 45 D N 1.999 122.391 120.400 -0.012 0.000 2.514 45 D HA 0.168 4.809 4.640 0.000 0.000 0.249 45 D C -0.180 176.171 176.300 0.085 0.000 1.036 45 D CA 0.543 54.636 54.000 0.154 0.000 0.911 45 D CB 0.650 41.658 40.800 0.347 0.000 1.145 45 D HN 0.527 nan 8.370 nan 0.000 0.495 46 N N 1.130 119.855 118.700 0.042 0.000 2.430 46 N HA 0.074 4.814 4.740 0.000 0.000 0.292 46 N C 0.003 175.597 175.510 0.140 0.000 1.051 46 N CA -0.229 52.892 53.050 0.118 0.000 0.917 46 N CB 1.868 40.484 38.487 0.215 0.000 1.164 46 N HN -0.044 nan 8.380 nan 0.000 0.484 47 E N 1.146 121.414 120.200 0.114 0.000 2.472 47 E HA -0.054 4.296 4.350 0.000 0.000 0.200 47 E C 1.168 177.817 176.600 0.082 0.000 1.046 47 E CA 0.771 57.234 56.400 0.105 0.000 0.871 47 E CB 0.103 29.851 29.700 0.079 0.000 0.806 47 E HN 0.361 nan 8.360 nan 0.000 0.533 48 K N -0.516 119.945 120.400 0.103 0.000 2.147 48 K HA -0.132 4.188 4.320 0.000 0.000 0.205 48 K C 0.998 177.516 176.600 -0.136 0.000 1.049 48 K CA 0.985 57.270 56.287 -0.002 0.000 0.936 48 K CB -0.159 32.345 32.500 0.006 0.000 0.722 48 K HN 0.235 nan 8.250 nan 0.000 0.446 49 Y N 0.013 120.278 120.300 -0.059 0.000 3.204 49 Y HA 0.074 4.624 4.550 0.000 0.000 0.213 49 Y C 2.084 177.893 175.900 -0.153 0.000 0.893 49 Y CA 0.801 58.855 58.100 -0.078 0.000 0.952 49 Y CB -0.950 37.507 38.460 -0.005 0.000 1.106 49 Y HN 0.143 nan 8.280 nan 0.000 0.467 50 A N -0.076 122.782 122.820 0.063 0.000 4.021 50 A HA -0.455 3.865 4.320 0.000 0.000 0.245 50 A C 1.805 179.311 177.584 -0.130 0.000 0.552 50 A CA 2.607 54.604 52.037 -0.066 0.000 1.122 50 A CB -2.328 16.694 19.000 0.037 0.000 1.249 50 A HN 0.703 nan 8.150 nan 0.000 0.655 51 K N -1.669 118.616 120.400 -0.190 0.000 2.288 51 K HA -0.100 4.220 4.320 0.000 0.000 0.201 51 K C 1.425 177.897 176.600 -0.213 0.000 1.048 51 K CA 1.405 57.556 56.287 -0.227 0.000 0.956 51 K CB -0.334 31.980 32.500 -0.310 0.000 0.746 51 K HN 0.726 nan 8.250 nan 0.000 0.461 52 H N 0.258 119.316 119.070 -0.020 0.000 2.551 52 H HA 0.058 4.615 4.556 0.000 0.000 0.266 52 H C 1.783 177.091 175.328 -0.032 0.000 0.977 52 H CA 0.381 56.422 56.048 -0.012 0.000 1.163 52 H CB 0.234 30.010 29.762 0.024 0.000 1.381 52 H HN 0.166 nan 8.280 nan 0.000 0.581 53 L N 1.141 122.368 121.223 0.007 0.000 2.072 53 L HA -0.047 4.293 4.340 0.000 0.000 0.205 53 L C 2.369 179.222 176.870 -0.028 0.000 1.079 53 L CA 1.574 56.384 54.840 -0.050 0.000 0.752 53 L CB -0.206 41.707 42.059 -0.244 0.000 0.906 53 L HN -0.082 nan 8.230 nan 0.000 0.436 54 K N -0.854 119.525 120.400 -0.036 0.000 2.097 54 K HA -0.127 4.194 4.320 0.000 0.000 0.206 54 K C 1.846 178.456 176.600 0.018 0.000 1.049 54 K CA 1.578 57.866 56.287 0.003 0.000 0.933 54 K CB -0.043 32.464 32.500 0.011 0.000 0.717 54 K HN 0.565 nan 8.250 nan 0.000 0.442 55 S N -0.632 115.083 115.700 0.024 0.000 2.548 55 S HA 0.063 4.533 4.470 0.000 0.000 0.215 55 S C 0.714 175.330 174.600 0.027 0.000 0.976 55 S CA -0.441 57.776 58.200 0.029 0.000 0.908 55 S CB 0.355 63.579 63.200 0.039 0.000 0.781 55 S HN 0.125 nan 8.310 nan 0.000 0.519 56 S N 1.644 117.361 115.700 0.029 0.000 2.558 56 S HA 0.030 4.500 4.470 0.000 0.000 0.293 56 S C 0.796 175.402 174.600 0.011 0.000 1.292 56 S CA -0.058 58.156 58.200 0.024 0.000 1.063 56 S CB 0.290 63.506 63.200 0.026 0.000 0.831 56 S HN 0.351 nan 8.310 nan 0.000 0.499 57 E N 2.005 122.215 120.200 0.017 0.000 2.498 57 E HA 0.257 4.607 4.350 0.000 0.000 0.203 57 E C 0.568 177.179 176.600 0.020 0.000 1.013 57 E CA -0.015 56.393 56.400 0.013 0.000 0.927 57 E CB 0.339 30.050 29.700 0.018 0.000 1.012 57 E HN 0.688 nan 8.360 nan 0.000 0.482 58 A N 0.288 123.127 122.820 0.033 0.000 2.520 58 A HA 0.266 4.587 4.320 0.000 0.000 0.235 58 A C 1.515 179.113 177.584 0.023 0.000 1.065 58 A CA 0.748 52.820 52.037 0.058 0.000 0.764 58 A CB 0.281 19.328 19.000 0.078 0.000 1.002 58 A HN 0.219 nan 8.150 nan 0.000 0.502 59 G N 0.294 109.114 108.800 0.034 0.000 2.650 59 G HA2 0.437 4.397 3.960 0.000 0.000 0.214 59 G HA3 0.437 4.397 3.960 0.000 0.000 0.214 59 G C 0.448 175.365 174.900 0.029 0.000 1.136 59 G CA 1.126 46.233 45.100 0.013 0.000 0.789 59 G HN 1.788 nan 8.290 nan 0.000 0.536 60 A N -0.467 122.392 122.820 0.065 0.000 2.555 60 A HA 0.668 4.988 4.320 0.000 0.000 0.297 60 A C -1.525 176.145 177.584 0.144 0.000 1.060 60 A CA -0.601 51.490 52.037 0.091 0.000 0.710 60 A CB 0.978 20.050 19.000 0.121 0.000 1.282 60 A HN 0.146 nan 8.150 nan 0.000 0.399 61 I N 2.627 123.305 120.570 0.179 0.000 2.439 61 I HA 0.362 4.532 4.170 0.000 0.000 0.285 61 I C -0.626 175.711 176.117 0.367 0.000 1.021 61 I CA -0.377 61.087 61.300 0.274 0.000 1.091 61 I CB 1.774 39.951 38.000 0.295 0.000 1.242 61 I HN 0.536 nan 8.210 nan 0.000 0.439 62 I N 7.037 127.808 120.570 0.335 0.000 2.396 62 I HA 0.356 4.526 4.170 0.000 0.000 0.289 62 I C -0.140 176.144 176.117 0.278 0.000 1.056 62 I CA 0.244 61.728 61.300 0.308 0.000 1.365 62 I CB 0.658 38.847 38.000 0.315 0.000 1.407 62 I HN 0.496 nan 8.210 nan 0.000 0.509 63 I N 4.645 125.345 120.570 0.217 0.000 2.994 63 I HA 0.335 4.505 4.170 0.000 0.000 0.306 63 I C 0.007 176.185 176.117 0.102 0.000 1.195 63 I CA -0.351 61.041 61.300 0.152 0.000 1.001 63 I CB 2.386 40.442 38.000 0.093 0.000 1.244 63 I HN 0.681 nan 8.210 nan 0.000 0.437 64 S N 4.065 119.819 115.700 0.089 0.000 2.693 64 S HA 0.460 4.930 4.470 0.000 0.000 0.276 64 S C 0.878 175.517 174.600 0.065 0.000 1.192 64 S CA -0.488 57.752 58.200 0.068 0.000 0.994 64 S CB 1.613 64.852 63.200 0.066 0.000 1.012 64 S HN 0.711 nan 8.310 nan 0.000 0.550 65 R N -0.077 120.453 120.500 0.050 0.000 2.092 65 R HA -0.032 4.309 4.340 0.000 0.000 0.231 65 R C 2.242 178.597 176.300 0.091 0.000 1.119 65 R CA 1.787 57.927 56.100 0.068 0.000 0.970 65 R CB -1.034 29.288 30.300 0.036 0.000 0.864 65 R HN 0.751 nan 8.270 nan 0.000 0.440 66 T N 1.099 115.682 114.554 0.048 0.000 2.708 66 T HA -0.172 4.178 4.350 0.000 0.000 0.266 66 T C 1.773 176.468 174.700 -0.008 0.000 1.037 66 T CA 1.263 63.371 62.100 0.014 0.000 1.146 66 T CB -0.132 68.736 68.868 0.001 0.000 0.865 66 T HN 0.332 nan 8.240 nan 0.000 0.435 67 Q N -0.167 119.652 119.800 0.033 0.000 2.170 67 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 67 Q C 1.991 178.007 176.000 0.026 0.000 0.976 67 Q CA 1.239 57.075 55.803 0.055 0.000 0.858 67 Q CB -0.371 28.471 28.738 0.174 0.000 0.907 67 Q HN 0.563 nan 8.270 nan 0.000 0.433 68 F N 1.501 121.370 119.950 -0.135 0.000 2.095 68 F HA -0.295 4.232 4.527 0.000 0.000 0.298 68 F C 2.321 178.032 175.800 -0.148 0.000 1.104 68 F CA 1.276 59.145 58.000 -0.218 0.000 1.232 68 F CB 0.120 39.014 39.000 -0.177 0.000 0.987 68 F HN 0.021 nan 8.300 nan 0.000 0.475 69 Q N 0.987 120.677 119.800 -0.184 0.000 2.096 69 Q HA -0.224 4.117 4.340 0.000 0.000 0.204 69 Q C 2.132 177.934 176.000 -0.330 0.000 0.982 69 Q CA 1.888 57.532 55.803 -0.265 0.000 0.850 69 Q CB -0.543 28.128 28.738 -0.113 0.000 0.901 69 Q HN 0.504 nan 8.270 nan 0.000 0.422 70 K N -0.600 119.575 120.400 -0.375 0.000 2.152 70 K HA -0.143 4.177 4.320 0.000 0.000 0.206 70 K C 0.890 177.071 176.600 -0.698 0.000 1.048 70 K CA 1.176 57.101 56.287 -0.604 0.000 0.933 70 K CB -0.015 31.959 32.500 -0.878 0.000 0.721 70 K HN 0.291 nan 8.250 nan 0.000 0.447 71 Y N -0.253 119.917 120.300 -0.216 0.000 2.716 71 Y HA 0.223 4.773 4.550 0.000 0.000 0.260 71 Y C 1.630 177.391 175.900 -0.231 0.000 1.141 71 Y CA -0.689 57.311 58.100 -0.168 0.000 1.168 71 Y CB 0.365 38.763 38.460 -0.105 0.000 1.189 71 Y HN -0.054 nan 8.280 nan 0.000 0.549 72 R N 1.681 121.987 120.500 -0.322 0.000 2.081 72 R HA -0.177 4.163 4.340 0.000 0.000 0.235 72 R C 1.274 177.511 176.300 -0.105 0.000 1.131 72 R CA 2.383 58.201 56.100 -0.470 0.000 0.960 72 R CB -0.333 29.630 30.300 -0.562 0.000 0.856 72 R HN 0.552 nan 8.270 nan 0.000 0.436 73 D N 0.936 121.311 120.400 -0.043 0.000 2.228 73 D HA -0.191 4.449 4.640 0.000 0.000 0.203 73 D C 0.854 177.206 176.300 0.087 0.000 0.988 73 D CA 0.627 54.641 54.000 0.024 0.000 0.864 73 D CB -0.372 40.439 40.800 0.018 0.000 0.928 73 D HN 0.282 nan 8.370 nan 0.000 0.469 74 L N 2.096 123.414 121.223 0.159 0.000 2.439 74 L HA 0.037 4.378 4.340 0.000 0.000 0.269 74 L C 1.112 178.083 176.870 0.167 0.000 1.179 74 L CA -0.465 54.488 54.840 0.189 0.000 0.828 74 L CB 0.406 42.631 42.059 0.277 0.000 1.106 74 L HN 0.039 nan 8.230 nan 0.000 0.467 75 N N 2.007 120.752 118.700 0.076 0.000 3.209 75 N HA 0.121 4.862 4.740 0.000 0.000 0.309 75 N C -0.781 174.687 175.510 -0.070 0.000 1.384 75 N CA -0.386 52.678 53.050 0.023 0.000 1.173 75 N CB 0.246 38.745 38.487 0.021 0.000 1.460 75 N HN 0.413 nan 8.380 nan 0.000 0.534 76 K N 0.699 120.966 120.400 -0.222 0.000 2.281 76 K HA 0.340 4.661 4.320 0.000 0.000 0.242 76 K C -0.302 175.918 176.600 -0.633 0.000 0.971 76 K CA -0.749 55.233 56.287 -0.507 0.000 0.834 76 K CB 1.311 33.327 32.500 -0.807 0.000 1.181 76 K HN 0.126 nan 8.250 nan 0.000 0.435 77 N N 1.847 120.294 118.700 -0.422 0.000 2.401 77 N HA 0.227 4.967 4.740 0.000 0.000 0.255 77 N C -0.823 174.552 175.510 -0.226 0.000 1.110 77 N CA 0.175 53.100 53.050 -0.209 0.000 0.949 77 N CB -0.005 38.457 38.487 -0.041 0.000 1.110 77 N HN 0.299 nan 8.380 nan 0.000 0.490 78 F N 1.418 121.481 119.950 0.189 0.000 2.469 78 F HA 0.436 4.963 4.527 0.000 0.000 0.332 78 F C 0.444 176.339 175.800 0.159 0.000 1.103 78 F CA -1.062 57.041 58.000 0.173 0.000 0.979 78 F CB 1.636 40.756 39.000 0.199 0.000 1.137 78 F HN 0.043 nan 8.300 nan 0.000 0.463 79 L N 4.965 126.400 121.223 0.353 0.000 2.280 79 L HA 0.480 4.820 4.340 0.000 0.000 0.287 79 L C -0.688 176.287 176.870 0.176 0.000 1.023 79 L CA -0.379 54.604 54.840 0.240 0.000 0.819 79 L CB 1.077 43.254 42.059 0.198 0.000 1.212 79 L HN 0.519 nan 8.230 nan 0.000 0.420 80 I N 2.737 123.357 120.570 0.083 0.000 2.330 80 I HA 0.348 4.518 4.170 0.000 0.000 0.289 80 I C 0.254 176.372 176.117 0.002 0.000 1.001 80 I CA -0.013 61.281 61.300 -0.010 0.000 1.193 80 I CB 1.776 39.654 38.000 -0.205 0.000 1.345 80 I HN 0.471 nan 8.210 nan 0.000 0.461 81 T N 2.458 117.026 114.554 0.023 0.000 2.907 81 T HA 0.277 4.627 4.350 0.000 0.000 0.292 81 T C 0.841 175.549 174.700 0.013 0.000 1.043 81 T CA -0.421 61.690 62.100 0.018 0.000 1.003 81 T CB 1.563 70.449 68.868 0.031 0.000 1.084 81 T HN 0.648 nan 8.240 nan 0.000 0.483 82 S N 2.112 117.813 115.700 0.002 0.000 2.548 82 S HA 0.268 4.738 4.470 0.000 0.000 0.215 82 S C 0.508 175.110 174.600 0.004 0.000 0.976 82 S CA -0.191 58.010 58.200 0.002 0.000 0.908 82 S CB -0.153 63.043 63.200 -0.006 0.000 0.781 82 S HN 0.757 nan 8.310 nan 0.000 0.519 83 E N 1.554 121.756 120.200 0.003 0.000 2.561 83 E HA 0.363 4.713 4.350 0.000 0.000 0.254 83 E C -0.393 176.216 176.600 0.014 0.000 1.213 83 E CA -0.569 55.831 56.400 0.001 0.000 0.995 83 E CB 0.608 30.301 29.700 -0.012 0.000 1.233 83 E HN 0.225 nan 8.360 nan 0.000 0.556 84 S N 0.926 116.631 115.700 0.009 0.000 2.498 84 S HA 0.046 4.516 4.470 0.000 0.000 0.281 84 S C -1.875 172.737 174.600 0.021 0.000 1.265 84 S CA -1.278 56.933 58.200 0.019 0.000 1.071 84 S CB 0.407 63.609 63.200 0.004 0.000 0.894 84 S HN 0.197 nan 8.310 nan 0.000 0.491 85 P HA -0.085 nan 4.420 nan 0.000 0.218 85 P C 1.515 178.780 177.300 -0.058 0.000 1.148 85 P CA 0.832 63.990 63.100 0.097 0.000 0.822 85 P CB 0.067 31.899 31.700 0.221 0.000 0.784 86 S N -1.401 114.199 115.700 -0.168 0.000 2.428 86 S HA -0.060 4.410 4.470 0.000 0.000 0.230 86 S C 1.680 176.142 174.600 -0.229 0.000 1.014 86 S CA 0.445 58.341 58.200 -0.507 0.000 0.957 86 S CB -0.853 62.168 63.200 -0.299 0.000 0.784 86 S HN 0.031 nan 8.310 nan 0.000 0.499 87 L N 0.850 122.011 121.223 -0.102 0.000 2.270 87 L HA 0.131 4.471 4.340 0.000 0.000 0.210 87 L C 2.018 178.859 176.870 -0.048 0.000 1.104 87 L CA 0.737 55.540 54.840 -0.061 0.000 0.804 87 L CB -0.064 41.970 42.059 -0.042 0.000 0.937 87 L HN 0.182 nan 8.230 nan 0.000 0.450 88 V N -0.670 119.226 119.914 -0.029 0.000 2.323 88 V HA -0.265 3.855 4.120 0.000 0.000 0.244 88 V C 2.201 178.306 176.094 0.019 0.000 1.041 88 V CA 1.804 64.102 62.300 -0.004 0.000 1.025 88 V CB -0.813 31.027 31.823 0.027 0.000 0.656 88 V HN 0.456 nan 8.190 nan 0.000 0.451 89 F N 1.345 121.202 119.950 -0.156 0.000 2.087 89 F HA -0.350 4.177 4.527 0.000 0.000 0.299 89 F C 2.580 178.310 175.800 -0.118 0.000 1.100 89 F CA 2.499 60.394 58.000 -0.175 0.000 1.226 89 F CB -0.382 38.294 39.000 -0.540 0.000 0.983 89 F HN 0.145 nan 8.300 nan 0.000 0.479 90 Q N 0.823 120.567 119.800 -0.093 0.000 2.112 90 Q HA -0.240 4.101 4.340 0.000 0.000 0.206 90 Q C 2.065 177.991 176.000 -0.123 0.000 0.987 90 Q CA 2.177 57.910 55.803 -0.117 0.000 0.858 90 Q CB -0.298 28.410 28.738 -0.051 0.000 0.905 90 Q HN 0.456 nan 8.270 nan 0.000 0.420 91 K N -1.149 119.202 120.400 -0.083 0.000 2.147 91 K HA -0.110 4.211 4.320 0.000 0.000 0.205 91 K C 2.174 178.772 176.600 -0.004 0.000 1.049 91 K CA 1.206 57.479 56.287 -0.023 0.000 0.936 91 K CB -0.123 32.359 32.500 -0.030 0.000 0.722 91 K HN 0.312 nan 8.250 nan 0.000 0.446 92 C N 0.483 119.724 119.300 -0.099 0.000 2.500 92 C HA -0.014 4.446 4.460 0.000 0.000 0.279 92 C C 2.431 177.340 174.990 -0.135 0.000 1.288 92 C CA -0.205 58.738 59.018 -0.126 0.000 1.710 92 C CB -0.716 26.966 27.740 -0.096 0.000 2.052 92 C HN 0.441 nan 8.230 nan 0.000 0.488 93 L N 2.148 123.210 121.223 -0.269 0.000 1.991 93 L HA -0.234 4.106 4.340 0.000 0.000 0.221 93 L C 2.358 179.199 176.870 -0.049 0.000 1.079 93 L CA 2.065 56.799 54.840 -0.176 0.000 0.778 93 L CB -1.203 40.690 42.059 -0.277 0.000 0.893 93 L HN 0.416 nan 8.230 nan 0.000 0.437 94 E N -0.738 119.414 120.200 -0.079 0.000 2.265 94 E HA -0.221 4.129 4.350 0.000 0.000 0.196 94 E C 2.338 178.881 176.600 -0.094 0.000 0.996 94 E CA 0.970 57.338 56.400 -0.054 0.000 0.832 94 E CB -0.249 29.429 29.700 -0.037 0.000 0.756 94 E HN 0.549 nan 8.360 nan 0.000 0.491 95 L N -0.310 120.792 121.223 -0.202 0.000 2.201 95 L HA -0.138 4.203 4.340 0.000 0.000 0.212 95 L C 1.592 178.225 176.870 -0.395 0.000 1.105 95 L CA 0.956 55.544 54.840 -0.420 0.000 0.775 95 L CB 0.003 41.593 42.059 -0.781 0.000 0.913 95 L HN 0.133 nan 8.230 nan 0.000 0.440 96 F N -0.974 118.958 119.950 -0.031 0.000 2.678 96 F HA 0.231 4.758 4.527 0.000 0.000 0.291 96 F C 0.616 176.408 175.800 -0.014 0.000 1.123 96 F CA -0.001 57.999 58.000 -0.001 0.000 1.395 96 F CB 0.449 39.448 39.000 -0.001 0.000 1.121 96 F HN -0.195 nan 8.300 nan 0.000 0.592 97 I N -0.452 120.195 120.570 0.128 0.000 2.468 97 I HA 0.207 4.378 4.170 0.000 0.000 0.285 97 I C -0.117 176.016 176.117 0.025 0.000 1.039 97 I CA -0.393 60.949 61.300 0.070 0.000 1.074 97 I CB 1.987 40.025 38.000 0.063 0.000 1.228 97 I HN -0.294 nan 8.210 nan 0.000 0.436 98 T N 6.527 121.092 114.554 0.017 0.000 2.799 98 T HA 0.524 4.874 4.350 0.000 0.000 0.286 98 T C -2.315 172.388 174.700 0.006 0.000 0.973 98 T CA -1.448 60.654 62.100 0.003 0.000 1.035 98 T CB 0.679 69.547 68.868 -0.000 0.000 0.932 98 T HN 0.220 nan 8.240 nan 0.000 0.469 99 P HA 0.284 nan 4.420 nan 0.000 0.269 99 P C -1.140 176.166 177.300 0.010 0.000 1.209 99 P CA -0.427 62.672 63.100 -0.000 0.000 0.776 99 P CB 0.427 32.118 31.700 -0.015 0.000 0.876 100 V N -0.826 119.100 119.914 0.020 0.000 2.588 100 V HA 0.523 4.643 4.120 0.000 0.000 0.304 100 V C -0.342 175.785 176.094 0.054 0.000 1.042 100 V CA -0.858 61.461 62.300 0.032 0.000 0.877 100 V CB 2.168 34.009 31.823 0.030 0.000 0.996 100 V HN 0.295 nan 8.190 nan 0.000 0.425 101 D N 2.664 123.104 120.400 0.066 0.000 2.451 101 D HA 0.283 4.923 4.640 0.000 0.000 0.259 101 D C 1.459 177.830 176.300 0.118 0.000 1.201 101 D CA 0.499 54.565 54.000 0.111 0.000 1.028 101 D CB 1.882 42.754 40.800 0.120 0.000 1.095 101 D HN 0.838 nan 8.370 nan 0.000 0.539 102 S N -0.883 114.931 115.700 0.189 0.000 2.453 102 S HA 0.084 4.555 4.470 0.000 0.000 0.231 102 S C 1.518 176.139 174.600 0.035 0.000 1.005 102 S CA 0.671 59.011 58.200 0.233 0.000 0.949 102 S CB 0.088 63.565 63.200 0.462 0.000 0.774 102 S HN 0.825 nan 8.310 nan 0.000 0.510 103 G N 0.376 109.155 108.800 -0.036 0.000 2.132 103 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 103 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 103 G C -0.214 174.411 174.900 -0.459 0.000 1.000 103 G CA -0.039 44.910 45.100 -0.252 0.000 0.693 103 G HN 0.524 nan 8.290 nan 0.000 0.515 104 F N 1.299 121.289 119.950 0.068 0.000 2.366 104 F HA 0.422 4.950 4.527 0.000 0.000 0.357 104 F C -1.798 174.040 175.800 0.063 0.000 1.107 104 F CA -2.170 55.878 58.000 0.079 0.000 1.208 104 F CB 1.416 40.454 39.000 0.064 0.000 1.464 104 F HN -0.109 nan 8.300 nan 0.000 0.501 105 P HA 0.305 nan 4.420 nan 0.000 0.272 105 P C 0.759 178.107 177.300 0.080 0.000 1.223 105 P CA 0.380 63.539 63.100 0.098 0.000 0.784 105 P CB 0.791 32.522 31.700 0.052 0.000 0.923 106 G N 1.454 110.283 108.800 0.048 0.000 2.575 106 G HA2 -0.264 3.696 3.960 0.000 0.000 0.267 106 G HA3 -0.264 3.696 3.960 0.000 0.000 0.267 106 G C -0.406 174.491 174.900 -0.006 0.000 1.264 106 G CA -0.322 44.783 45.100 0.009 0.000 0.935 106 G HN 0.587 nan 8.290 nan 0.000 0.568 107 I N 1.661 122.215 120.570 -0.026 0.000 2.301 107 I HA 0.176 4.346 4.170 0.000 0.000 0.292 107 I C 0.931 177.038 176.117 -0.017 0.000 1.046 107 I CA -0.549 60.732 61.300 -0.032 0.000 1.282 107 I CB 0.994 38.963 38.000 -0.053 0.000 1.409 107 I HN 0.514 nan 8.210 nan 0.000 0.484 108 H N 9.220 128.243 119.070 -0.079 0.000 2.886 108 H HA 0.081 4.637 4.556 0.000 0.000 0.329 108 H C -1.733 173.531 175.328 -0.106 0.000 1.044 108 H CA -1.247 54.750 56.048 -0.085 0.000 1.456 108 H CB 1.489 31.159 29.762 -0.154 0.000 1.464 108 H HN 0.376 nan 8.280 nan 0.000 0.573 109 P HA -0.172 nan 4.420 nan 0.000 0.218 109 P C 1.112 178.383 177.300 -0.048 0.000 1.147 109 P CA 2.154 65.130 63.100 -0.205 0.000 0.827 109 P CB 0.033 31.560 31.700 -0.288 0.000 0.778 110 T N -4.607 109.999 114.554 0.087 0.000 3.188 110 T HA 0.446 4.796 4.350 0.000 0.000 0.250 110 T C 0.664 175.385 174.700 0.035 0.000 1.077 110 T CA -0.359 61.770 62.100 0.049 0.000 0.967 110 T CB -0.580 68.158 68.868 -0.216 0.000 1.006 110 T HN 0.021 nan 8.240 nan 0.000 0.552 111 A N 1.215 124.049 122.820 0.022 0.000 2.366 111 A HA 0.614 4.935 4.320 0.000 0.000 0.272 111 A C 0.127 177.719 177.584 0.013 0.000 1.135 111 A CA -0.538 51.501 52.037 0.003 0.000 0.804 111 A CB 0.456 19.441 19.000 -0.025 0.000 1.064 111 A HN 0.375 nan 8.150 nan 0.000 0.499 112 V N 4.563 124.493 119.914 0.027 0.000 2.406 112 V HA 0.292 4.413 4.120 0.000 0.000 0.272 112 V C -0.083 176.015 176.094 0.006 0.000 1.043 112 V CA 0.234 62.546 62.300 0.020 0.000 0.915 112 V CB 0.497 32.342 31.823 0.036 0.000 0.988 112 V HN 0.667 nan 8.190 nan 0.000 0.466 113 I N 4.781 125.346 120.570 -0.009 0.000 2.439 113 I HA 0.328 4.498 4.170 0.000 0.000 0.285 113 I C 0.048 176.159 176.117 -0.010 0.000 1.021 113 I CA -0.644 60.650 61.300 -0.011 0.000 1.091 113 I CB 1.349 39.326 38.000 -0.038 0.000 1.242 113 I HN 0.600 nan 8.210 nan 0.000 0.439 114 H N 8.368 127.395 119.070 -0.070 0.000 2.964 114 H HA 0.069 4.625 4.556 0.000 0.000 0.328 114 H C -1.749 173.511 175.328 -0.113 0.000 1.030 114 H CA -0.811 55.188 56.048 -0.081 0.000 1.445 114 H CB 1.498 31.210 29.762 -0.083 0.000 1.449 114 H HN 0.355 nan 8.280 nan 0.000 0.581 115 P HA -0.179 nan 4.420 nan 0.000 0.219 115 P C 1.091 178.332 177.300 -0.099 0.000 1.149 115 P CA 2.338 65.305 63.100 -0.221 0.000 0.835 115 P CB 0.057 31.576 31.700 -0.303 0.000 0.778 116 T N -5.373 109.223 114.554 0.071 0.000 3.105 116 T HA 0.499 4.849 4.350 0.000 0.000 0.253 116 T C 0.694 175.216 174.700 -0.296 0.000 1.047 116 T CA -0.290 61.677 62.100 -0.222 0.000 0.944 116 T CB -0.300 68.180 68.868 -0.646 0.000 1.016 116 T HN 0.024 nan 8.240 nan 0.000 0.544 117 A N 1.524 124.265 122.820 -0.131 0.000 2.354 117 A HA 0.691 5.011 4.320 0.000 0.000 0.269 117 A C -0.087 177.396 177.584 -0.168 0.000 1.109 117 A CA -0.737 51.214 52.037 -0.143 0.000 0.800 117 A CB -0.009 18.945 19.000 -0.076 0.000 1.045 117 A HN 0.599 nan 8.150 nan 0.000 0.489 118 I N 3.071 123.505 120.570 -0.227 0.000 2.339 118 I HA 0.325 4.495 4.170 0.000 0.000 0.290 118 I C -0.637 175.273 176.117 -0.345 0.000 0.994 118 I CA -0.246 60.851 61.300 -0.338 0.000 1.191 118 I CB 1.257 38.925 38.000 -0.553 0.000 1.343 118 I HN 0.352 nan 8.210 nan 0.000 0.458 119 I N 5.574 126.009 120.570 -0.226 0.000 2.406 119 I HA 0.416 4.586 4.170 0.000 0.000 0.290 119 I C 0.378 176.422 176.117 -0.120 0.000 0.999 119 I CA -0.600 60.611 61.300 -0.148 0.000 1.124 119 I CB 1.332 39.269 38.000 -0.104 0.000 1.289 119 I HN 0.572 nan 8.210 nan 0.000 0.441 120 E N 3.971 124.132 120.200 -0.065 0.000 3.099 120 E HA 0.198 4.548 4.350 0.000 0.000 0.259 120 E C -0.400 176.179 176.600 -0.035 0.000 1.274 120 E CA -0.519 55.868 56.400 -0.021 0.000 1.111 120 E CB 0.812 30.547 29.700 0.060 0.000 1.327 120 E HN 0.576 nan 8.360 nan 0.000 0.652 121 D N -0.912 119.477 120.400 -0.018 0.000 2.357 121 D HA -0.014 4.627 4.640 0.000 0.000 0.242 121 D C -0.242 176.045 176.300 -0.022 0.000 1.153 121 D CA -0.203 53.746 54.000 -0.084 0.000 0.918 121 D CB 0.383 41.150 40.800 -0.055 0.000 1.181 121 D HN 0.501 nan 8.370 nan 0.000 0.435 122 H N -2.824 116.226 119.070 -0.034 0.000 2.822 122 H HA -0.190 4.367 4.556 0.000 0.000 0.295 122 H C 0.067 175.362 175.328 -0.055 0.000 1.151 122 H CA 0.787 56.811 56.048 -0.040 0.000 1.151 122 H CB -1.683 28.053 29.762 -0.043 0.000 1.343 122 H HN 0.357 nan 8.280 nan 0.000 0.382 123 V N -0.288 119.627 119.914 0.002 0.000 2.465 123 V HA 0.345 4.465 4.120 0.000 0.000 0.279 123 V C 0.465 176.531 176.094 -0.047 0.000 1.045 123 V CA -0.431 61.852 62.300 -0.030 0.000 0.938 123 V CB 1.434 33.228 31.823 -0.048 0.000 0.986 123 V HN 0.487 nan 8.190 nan 0.000 0.467 124 C N 8.105 127.362 119.300 -0.072 0.000 2.347 124 C HA 0.638 5.098 4.460 0.000 0.000 0.353 124 C C -0.109 174.729 174.990 -0.252 0.000 1.273 124 C CA -0.719 58.224 59.018 -0.125 0.000 1.861 124 C CB -1.186 26.504 27.740 -0.084 0.000 2.420 124 C HN 0.841 nan 8.230 nan 0.000 0.542 125 I N 6.319 126.776 120.570 -0.188 0.000 2.439 125 I HA 0.331 4.501 4.170 0.000 0.000 0.285 125 I C 0.136 176.150 176.117 -0.172 0.000 1.021 125 I CA -0.213 60.961 61.300 -0.210 0.000 1.091 125 I CB 1.367 39.289 38.000 -0.130 0.000 1.242 125 I HN 0.667 nan 8.210 nan 0.000 0.439 126 E N 6.610 126.658 120.200 -0.252 0.000 2.342 126 E HA 0.277 4.628 4.350 0.000 0.000 0.257 126 E C -2.342 174.050 176.600 -0.346 0.000 1.150 126 E CA -1.763 54.483 56.400 -0.257 0.000 0.926 126 E CB 0.455 30.002 29.700 -0.255 0.000 1.074 126 E HN 0.257 nan 8.360 nan 0.000 0.449 127 P HA -0.160 nan 4.420 nan 0.000 0.259 127 P C -0.963 176.037 177.300 -0.501 0.000 1.163 127 P CA 1.183 63.695 63.100 -0.980 0.000 0.760 127 P CB -0.158 30.719 31.700 -1.372 0.000 0.762 128 Y N -1.156 119.029 120.300 -0.192 0.000 4.729 128 Y HA -0.299 4.251 4.550 0.000 0.000 0.239 128 Y C 1.040 176.883 175.900 -0.094 0.000 1.043 128 Y CA -0.137 57.892 58.100 -0.117 0.000 2.045 128 Y CB -2.051 36.336 38.460 -0.121 0.000 1.599 128 Y HN 0.455 nan 8.280 nan 0.000 0.655 129 A N 0.529 123.348 122.820 -0.002 0.000 2.425 129 A HA 0.570 4.891 4.320 0.000 0.000 0.242 129 A C 0.128 177.717 177.584 0.008 0.000 1.077 129 A CA 0.163 52.191 52.037 -0.015 0.000 0.781 129 A CB 0.528 19.486 19.000 -0.070 0.000 1.020 129 A HN 0.281 nan 8.150 nan 0.000 0.494 130 V N 2.023 121.941 119.914 0.007 0.000 2.531 130 V HA 0.443 4.563 4.120 0.000 0.000 0.301 130 V C -0.651 175.447 176.094 0.008 0.000 1.034 130 V CA -0.471 61.839 62.300 0.016 0.000 0.865 130 V CB 1.648 33.486 31.823 0.025 0.000 0.995 130 V HN 0.637 nan 8.190 nan 0.000 0.424 131 V N 3.964 123.884 119.914 0.009 0.000 2.407 131 V HA 0.400 4.520 4.120 0.000 0.000 0.291 131 V C 0.129 176.232 176.094 0.015 0.000 1.018 131 V CA -0.423 61.878 62.300 0.001 0.000 0.842 131 V CB 1.463 33.276 31.823 -0.017 0.000 0.996 131 V HN 1.039 nan 8.190 nan 0.000 0.426 132 C N 3.199 122.494 119.300 -0.009 0.000 2.411 132 C HA 0.449 4.909 4.460 0.000 0.000 0.358 132 C C 0.810 175.690 174.990 -0.183 0.000 1.349 132 C CA -0.872 58.119 59.018 -0.045 0.000 2.326 132 C CB 0.647 28.365 27.740 -0.035 0.000 2.166 132 C HN 0.952 nan 8.230 nan 0.000 0.609 133 Q N 0.972 120.500 119.800 -0.453 0.000 2.283 133 Q HA -0.085 4.256 4.340 0.000 0.000 0.301 133 Q C -0.000 175.753 176.000 -0.411 0.000 1.063 133 Q CA 0.809 56.160 55.803 -0.753 0.000 0.952 133 Q CB -0.187 28.104 28.738 -0.745 0.000 1.166 133 Q HN 0.948 nan 8.270 nan 0.000 0.381 134 H N -0.569 118.218 119.070 -0.472 0.000 2.861 134 H HA -0.214 4.343 4.556 0.000 0.000 0.289 134 H C -0.092 175.010 175.328 -0.377 0.000 1.176 134 H CA 0.491 56.227 56.048 -0.520 0.000 1.146 134 H CB -1.789 27.339 29.762 -1.056 0.000 1.330 134 H HN 0.808 nan 8.280 nan 0.000 0.379 135 A N 0.419 123.148 122.820 -0.153 0.000 2.313 135 A HA 0.470 4.790 4.320 0.000 0.000 0.261 135 A C 0.062 177.655 177.584 0.016 0.000 1.090 135 A CA -0.102 51.912 52.037 -0.039 0.000 0.807 135 A CB 0.647 19.630 19.000 -0.029 0.000 1.055 135 A HN 0.534 nan 8.150 nan 0.000 0.492 136 H N -0.222 118.830 119.070 -0.029 0.000 2.924 136 H HA 0.512 5.068 4.556 0.000 0.000 0.333 136 H C -1.575 173.743 175.328 -0.016 0.000 0.979 136 H CA -0.648 55.388 56.048 -0.020 0.000 1.326 136 H CB 1.344 31.104 29.762 -0.003 0.000 1.600 136 H HN 0.419 nan 8.280 nan 0.000 0.520 137 V N 5.054 125.076 119.914 0.180 0.000 2.383 137 V HA 0.371 4.491 4.120 0.000 0.000 0.275 137 V C 1.188 177.414 176.094 0.221 0.000 1.036 137 V CA -0.136 62.245 62.300 0.136 0.000 0.889 137 V CB 1.186 33.019 31.823 0.016 0.000 0.985 137 V HN 0.938 nan 8.190 nan 0.000 0.459 138 G N 3.597 112.496 108.800 0.164 0.000 2.683 138 G HA2 0.340 4.301 3.960 0.000 0.000 0.260 138 G HA3 0.340 4.301 3.960 0.000 0.000 0.260 138 G C 0.308 175.254 174.900 0.076 0.000 1.238 138 G CA -0.177 45.001 45.100 0.130 0.000 0.934 138 G HN 0.886 nan 8.290 nan 0.000 0.534 139 S N -1.063 114.678 115.700 0.068 0.000 2.549 139 S HA 0.431 4.901 4.470 0.000 0.000 0.279 139 S C 1.029 175.580 174.600 -0.082 0.000 1.321 139 S CA 0.429 58.650 58.200 0.035 0.000 1.054 139 S CB 1.241 64.487 63.200 0.076 0.000 0.899 139 S HN 2.310 nan 8.310 nan 0.000 0.497 140 A N 0.393 123.155 122.820 -0.096 0.000 2.872 140 A HA -0.169 4.151 4.320 0.000 0.000 0.273 140 A C 0.542 178.003 177.584 -0.206 0.000 1.442 140 A CA 0.341 52.231 52.037 -0.245 0.000 0.801 140 A CB -2.630 15.935 19.000 -0.726 0.000 1.031 140 A HN 0.919 nan 8.150 nan 0.000 0.582 141 C N -0.515 118.734 119.300 -0.085 0.000 2.466 141 C HA 0.624 5.084 4.460 0.000 0.000 0.379 141 C C 0.660 175.618 174.990 -0.054 0.000 1.251 141 C CA 0.271 59.264 59.018 -0.042 0.000 2.263 141 C CB 0.506 28.233 27.740 -0.022 0.000 2.511 141 C HN 0.713 nan 8.230 nan 0.000 0.573 142 H N 2.630 121.564 119.070 -0.227 0.000 2.551 142 H HA 0.563 5.120 4.556 0.000 0.000 0.321 142 H C -0.787 174.320 175.328 -0.369 0.000 1.028 142 H CA -0.557 55.255 56.048 -0.394 0.000 1.215 142 H CB 0.319 29.553 29.762 -0.879 0.000 1.414 142 H HN 0.453 nan 8.280 nan 0.000 0.480 143 I N 5.579 125.808 120.570 -0.567 0.000 2.359 143 I HA 0.270 4.440 4.170 0.000 0.000 0.284 143 I C 1.196 177.032 176.117 -0.469 0.000 1.018 143 I CA -0.277 60.801 61.300 -0.369 0.000 1.173 143 I CB 0.678 38.556 38.000 -0.203 0.000 1.326 143 I HN 0.804 nan 8.210 nan 0.000 0.462 144 G N 4.293 112.929 108.800 -0.273 0.000 2.606 144 G HA2 0.231 4.191 3.960 0.000 0.000 0.252 144 G HA3 0.231 4.191 3.960 0.000 0.000 0.252 144 G C 0.076 174.924 174.900 -0.087 0.000 1.206 144 G CA -0.310 44.723 45.100 -0.111 0.000 0.861 144 G HN 0.589 nan 8.290 nan 0.000 0.561 145 S N -0.459 115.203 115.700 -0.063 0.000 2.573 145 S HA 0.311 4.781 4.470 0.000 0.000 0.297 145 S C 1.647 176.231 174.600 -0.027 0.000 1.280 145 S CA 0.939 59.084 58.200 -0.093 0.000 1.061 145 S CB 0.557 63.698 63.200 -0.097 0.000 0.812 145 S HN 1.938 nan 8.310 nan 0.000 0.500 146 G N 3.055 111.850 108.800 -0.009 0.000 2.225 146 G HA2 -0.302 3.658 3.960 0.000 0.000 0.272 146 G HA3 -0.302 3.658 3.960 0.000 0.000 0.272 146 G C 0.295 175.204 174.900 0.015 0.000 0.996 146 G CA 0.584 45.700 45.100 0.026 0.000 0.710 146 G HN 0.696 nan 8.290 nan 0.000 0.522 147 S N -1.278 114.423 115.700 0.002 0.000 2.585 147 S HA 0.503 4.973 4.470 0.000 0.000 0.273 147 S C 0.484 175.087 174.600 0.006 0.000 1.339 147 S CA -0.254 57.952 58.200 0.009 0.000 1.028 147 S CB 1.829 65.031 63.200 0.003 0.000 0.906 147 S HN 0.503 nan 8.310 nan 0.000 0.528 148 V N 4.125 124.048 119.914 0.014 0.000 2.459 148 V HA 0.443 4.563 4.120 0.000 0.000 0.295 148 V C -0.630 175.473 176.094 0.016 0.000 1.029 148 V CA -0.655 61.654 62.300 0.015 0.000 0.874 148 V CB 1.593 33.428 31.823 0.020 0.000 0.985 148 V HN 0.640 nan 8.190 nan 0.000 0.438 149 I N 4.599 125.175 120.570 0.011 0.000 2.405 149 I HA 0.415 4.585 4.170 0.000 0.000 0.280 149 I C 0.903 177.030 176.117 0.017 0.000 1.027 149 I CA -0.085 61.223 61.300 0.014 0.000 1.161 149 I CB 0.804 38.807 38.000 0.005 0.000 1.300 149 I HN 0.682 nan 8.210 nan 0.000 0.463 150 G N 4.272 113.090 108.800 0.030 0.000 2.631 150 G HA2 0.403 4.364 3.960 0.000 0.000 0.271 150 G HA3 0.403 4.364 3.960 0.000 0.000 0.271 150 G C 0.109 175.034 174.900 0.042 0.000 1.302 150 G CA -0.411 44.712 45.100 0.038 0.000 1.002 150 G HN 0.744 nan 8.290 nan 0.000 0.519 151 A N -1.219 121.642 122.820 0.069 0.000 2.484 151 A HA 0.482 4.803 4.320 0.000 0.000 0.268 151 A C -0.179 177.568 177.584 0.271 0.000 1.114 151 A CA 0.107 52.205 52.037 0.101 0.000 0.780 151 A CB -0.830 18.279 19.000 0.182 0.000 1.061 151 A HN 1.251 nan 8.150 nan 0.000 0.505 152 Y N 0.348 120.672 120.300 0.040 0.000 4.786 152 Y HA -0.215 4.335 4.550 0.000 0.000 0.243 152 Y C 0.860 176.781 175.900 0.034 0.000 1.027 152 Y CA 0.838 58.965 58.100 0.045 0.000 2.052 152 Y CB -2.200 36.264 38.460 0.007 0.000 1.578 152 Y HN 0.564 nan 8.280 nan 0.000 0.655 153 S N 0.837 116.614 115.700 0.128 0.000 2.525 153 S HA 0.569 5.039 4.470 0.000 0.000 0.278 153 S C 0.488 175.133 174.600 0.074 0.000 1.234 153 S CA -0.125 58.127 58.200 0.085 0.000 1.058 153 S CB 1.210 64.448 63.200 0.064 0.000 0.983 153 S HN 0.326 nan 8.310 nan 0.000 0.495 154 T N -0.262 114.325 114.554 0.054 0.000 2.855 154 T HA 0.683 5.033 4.350 0.000 0.000 0.281 154 T C -0.569 174.144 174.700 0.021 0.000 1.007 154 T CA -0.763 61.360 62.100 0.038 0.000 1.009 154 T CB 1.011 69.864 68.868 -0.025 0.000 0.983 154 T HN 0.232 nan 8.240 nan 0.000 0.455 155 V N 2.706 122.640 119.914 0.032 0.000 2.378 155 V HA 0.661 4.781 4.120 0.000 0.000 0.288 155 V C 1.083 177.189 176.094 0.019 0.000 1.016 155 V CA -0.817 61.500 62.300 0.028 0.000 0.840 155 V CB 1.216 33.060 31.823 0.035 0.000 0.994 155 V HN 1.244 nan 8.190 nan 0.000 0.431 156 G N 3.486 112.293 108.800 0.011 0.000 2.544 156 G HA2 0.358 4.318 3.960 0.000 0.000 0.242 156 G HA3 0.358 4.318 3.960 0.000 0.000 0.242 156 G C 0.154 175.084 174.900 0.051 0.000 1.247 156 G CA -0.378 44.728 45.100 0.011 0.000 0.840 156 G HN 0.969 nan 8.290 nan 0.000 0.578 157 E N -0.500 119.739 120.200 0.066 0.000 2.568 157 E HA -0.066 4.284 4.350 0.000 0.000 0.262 157 E C 0.012 176.734 176.600 0.204 0.000 0.961 157 E CA 0.381 56.851 56.400 0.118 0.000 0.945 157 E CB 0.022 29.822 29.700 0.167 0.000 0.924 157 E HN 0.750 nan 8.360 nan 0.000 0.467 158 H N -0.135 118.969 119.070 0.057 0.000 3.211 158 H HA -0.166 4.390 4.556 0.000 0.000 0.240 158 H C -0.585 174.798 175.328 0.091 0.000 1.148 158 H CA 0.979 57.069 56.048 0.070 0.000 1.160 158 H CB -1.601 28.193 29.762 0.053 0.000 1.232 158 H HN 0.481 nan 8.280 nan 0.000 0.321 159 S N -0.510 115.280 115.700 0.149 0.000 2.585 159 S HA 0.299 4.769 4.470 0.000 0.000 0.273 159 S C -0.167 174.529 174.600 0.159 0.000 1.339 159 S CA -0.314 57.969 58.200 0.138 0.000 1.028 159 S CB 0.879 64.132 63.200 0.090 0.000 0.906 159 S HN 0.345 nan 8.310 nan 0.000 0.528 160 Y N 2.413 122.731 120.300 0.030 0.000 2.363 160 Y HA 0.425 4.976 4.550 0.000 0.000 0.325 160 Y C -1.056 174.810 175.900 -0.056 0.000 0.984 160 Y CA -0.795 57.287 58.100 -0.030 0.000 1.248 160 Y CB 0.463 38.848 38.460 -0.124 0.000 1.116 160 Y HN 0.414 nan 8.280 nan 0.000 0.470 161 I N 5.967 126.506 120.570 -0.051 0.000 2.312 161 I HA 0.216 4.386 4.170 0.000 0.000 0.290 161 I C 0.223 176.343 176.117 0.004 0.000 1.008 161 I CA -0.513 60.801 61.300 0.023 0.000 1.226 161 I CB 0.435 38.444 38.000 0.015 0.000 1.371 161 I HN 0.697 nan 8.210 nan 0.000 0.468 162 H N 6.478 125.665 119.070 0.195 0.000 2.597 162 H HA 0.240 4.796 4.556 0.000 0.000 0.370 162 H C -2.080 173.320 175.328 0.119 0.000 1.281 162 H CA -0.837 55.331 56.048 0.200 0.000 1.422 162 H CB 0.129 30.005 29.762 0.190 0.000 1.524 162 H HN 0.347 nan 8.280 nan 0.000 0.607 163 P HA -0.014 nan 4.420 nan 0.000 0.265 163 P C -0.411 176.952 177.300 0.105 0.000 1.187 163 P CA 0.331 63.510 63.100 0.132 0.000 0.766 163 P CB 0.380 32.153 31.700 0.122 0.000 0.820 164 R N 0.053 120.592 120.500 0.065 0.000 3.416 164 R HA -0.126 4.214 4.340 0.000 0.000 0.263 164 R C -0.788 175.546 176.300 0.058 0.000 1.053 164 R CA 0.378 56.509 56.100 0.051 0.000 0.705 164 R CB -2.470 27.856 30.300 0.042 0.000 1.124 164 R HN 0.218 nan 8.270 nan 0.000 0.444 165 V N 0.361 120.315 119.914 0.066 0.000 2.607 165 V HA 0.337 4.457 4.120 0.000 0.000 0.289 165 V C 0.622 176.744 176.094 0.047 0.000 1.053 165 V CA -0.549 61.790 62.300 0.065 0.000 0.996 165 V CB 1.983 33.856 31.823 0.083 0.000 0.995 165 V HN 0.021 nan 8.190 nan 0.000 0.476 166 V N 6.124 126.064 119.914 0.044 0.000 2.311 166 V HA 0.391 4.511 4.120 0.000 0.000 0.275 166 V C -0.079 176.039 176.094 0.040 0.000 1.022 166 V CA -0.410 61.913 62.300 0.038 0.000 0.830 166 V CB 1.217 33.060 31.823 0.034 0.000 1.012 166 V HN 0.561 nan 8.190 nan 0.000 0.452 167 I N 5.601 126.194 120.570 0.038 0.000 2.304 167 I HA 0.469 4.640 4.170 0.000 0.000 0.291 167 I C 0.764 176.906 176.117 0.042 0.000 1.018 167 I CA -0.307 61.017 61.300 0.040 0.000 1.260 167 I CB 0.914 38.937 38.000 0.038 0.000 1.390 167 I HN 0.518 nan 8.210 nan 0.000 0.475 168 R N 4.086 124.614 120.500 0.046 0.000 2.571 168 R HA 0.173 4.513 4.340 0.000 0.000 0.259 168 R C 0.572 176.909 176.300 0.060 0.000 1.226 168 R CA -0.623 55.507 56.100 0.051 0.000 1.157 168 R CB 0.613 30.944 30.300 0.052 0.000 1.220 168 R HN 0.609 nan 8.270 nan 0.000 0.605 169 E N 1.615 121.856 120.200 0.069 0.000 2.437 169 E HA -0.119 4.231 4.350 0.000 0.000 0.263 169 E C -0.515 176.135 176.600 0.083 0.000 1.030 169 E CA 0.086 56.541 56.400 0.091 0.000 0.934 169 E CB 0.326 30.081 29.700 0.090 0.000 0.943 169 E HN 0.409 nan 8.360 nan 0.000 0.444 170 R N -0.345 120.219 120.500 0.106 0.000 3.251 170 R HA -0.131 4.209 4.340 0.000 0.000 0.249 170 R C -0.927 175.396 176.300 0.038 0.000 0.949 170 R CA 0.592 56.734 56.100 0.070 0.000 0.645 170 R CB -1.727 28.590 30.300 0.027 0.000 1.065 170 R HN 0.393 nan 8.270 nan 0.000 0.452 171 V N 0.631 120.571 119.914 0.043 0.000 2.448 171 V HA 0.274 4.394 4.120 0.000 0.000 0.295 171 V C 0.344 176.445 176.094 0.011 0.000 1.025 171 V CA -0.497 61.815 62.300 0.021 0.000 0.859 171 V CB 1.959 33.802 31.823 0.033 0.000 0.988 171 V HN 0.313 nan 8.190 nan 0.000 0.431 172 S N 6.342 122.030 115.700 -0.020 0.000 2.422 172 S HA 0.570 5.040 4.470 0.000 0.000 0.298 172 S C -0.537 174.054 174.600 -0.015 0.000 1.118 172 S CA -0.623 57.562 58.200 -0.024 0.000 1.083 172 S CB 0.060 63.225 63.200 -0.057 0.000 0.971 172 S HN 0.475 nan 8.310 nan 0.000 0.478 173 I N 5.073 125.641 120.570 -0.002 0.000 2.336 173 I HA 0.355 4.525 4.170 0.000 0.000 0.292 173 I C 1.396 177.514 176.117 0.002 0.000 0.991 173 I CA -0.377 60.928 61.300 0.007 0.000 1.227 173 I CB 0.669 38.683 38.000 0.023 0.000 1.366 173 I HN 0.783 nan 8.210 nan 0.000 0.466 174 G N 6.467 115.269 108.800 0.003 0.000 2.525 174 G HA2 0.176 4.137 3.960 0.000 0.000 0.276 174 G HA3 0.176 4.137 3.960 0.000 0.000 0.276 174 G C 0.008 174.920 174.900 0.020 0.000 1.388 174 G CA -0.545 44.556 45.100 0.002 0.000 1.050 174 G HN 0.560 nan 8.290 nan 0.000 0.520 175 K N -0.406 120.009 120.400 0.024 0.000 2.218 175 K HA 0.361 4.681 4.320 0.000 0.000 0.276 175 K C 0.409 177.045 176.600 0.060 0.000 1.022 175 K CA -0.294 56.022 56.287 0.049 0.000 0.946 175 K CB 0.953 33.477 32.500 0.041 0.000 1.000 175 K HN 0.524 nan 8.250 nan 0.000 0.468 176 R N -0.760 119.798 120.500 0.096 0.000 3.875 176 R HA -0.166 4.174 4.340 0.000 0.000 0.321 176 R C -0.593 175.760 176.300 0.087 0.000 1.196 176 R CA 0.185 56.345 56.100 0.099 0.000 0.868 176 R CB -1.963 28.371 30.300 0.056 0.000 1.333 176 R HN 0.271 nan 8.270 nan 0.000 0.522 177 V N 1.914 121.880 119.914 0.087 0.000 2.530 177 V HA 0.297 4.417 4.120 0.000 0.000 0.282 177 V C 0.831 176.994 176.094 0.116 0.000 1.048 177 V CA 0.060 62.409 62.300 0.081 0.000 0.997 177 V CB 1.347 33.206 31.823 0.061 0.000 0.987 177 V HN 0.127 nan 8.190 nan 0.000 0.477 178 I N 6.080 126.722 120.570 0.120 0.000 2.404 178 I HA 0.522 4.692 4.170 0.000 0.000 0.293 178 I C -0.537 175.685 176.117 0.175 0.000 0.992 178 I CA -0.415 60.989 61.300 0.172 0.000 1.149 178 I CB 1.709 39.804 38.000 0.158 0.000 1.315 178 I HN 0.397 nan 8.210 nan 0.000 0.446 179 I N 5.482 126.196 120.570 0.241 0.000 2.468 179 I HA 0.231 4.401 4.170 0.000 0.000 0.284 179 I C -0.222 176.088 176.117 0.322 0.000 1.038 179 I CA -0.828 60.598 61.300 0.210 0.000 1.083 179 I CB 1.501 39.589 38.000 0.147 0.000 1.223 179 I HN 0.497 nan 8.210 nan 0.000 0.443 180 Q N 5.640 125.554 119.800 0.189 0.000 2.535 180 Q HA 0.313 4.654 4.340 0.000 0.000 0.228 180 Q C -2.274 173.781 176.000 0.091 0.000 1.062 180 Q CA -1.544 54.290 55.803 0.050 0.000 0.967 180 Q CB 0.088 28.794 28.738 -0.054 0.000 1.273 180 Q HN 0.278 nan 8.270 nan 0.000 0.554 181 P HA 0.014 nan 4.420 nan 0.000 0.268 181 P C 0.551 177.887 177.300 0.061 0.000 1.208 181 P CA 0.936 64.090 63.100 0.089 0.000 0.777 181 P CB 0.288 32.027 31.700 0.064 0.000 0.875 182 G N 0.536 109.374 108.800 0.064 0.000 2.220 182 G HA2 -0.275 3.685 3.960 0.000 0.000 0.269 182 G HA3 -0.275 3.685 3.960 0.000 0.000 0.269 182 G C 0.551 175.479 174.900 0.045 0.000 0.977 182 G CA 0.234 45.362 45.100 0.047 0.000 0.634 182 G HN 0.874 nan 8.290 nan 0.000 0.539 183 A N -0.637 122.214 122.820 0.053 0.000 2.507 183 A HA 0.550 4.870 4.320 0.000 0.000 0.235 183 A C 0.396 178.009 177.584 0.048 0.000 1.070 183 A CA 0.919 52.985 52.037 0.049 0.000 0.768 183 A CB 0.776 19.811 19.000 0.057 0.000 1.011 183 A HN 1.211 nan 8.150 nan 0.000 0.502 184 V N 3.847 123.787 119.914 0.044 0.000 2.407 184 V HA 0.299 4.420 4.120 0.000 0.000 0.291 184 V C -0.687 175.433 176.094 0.045 0.000 1.018 184 V CA -0.421 61.905 62.300 0.043 0.000 0.842 184 V CB 1.300 33.147 31.823 0.040 0.000 0.996 184 V HN 0.651 nan 8.190 nan 0.000 0.426 185 I N 4.301 124.898 120.570 0.046 0.000 2.354 185 I HA 0.617 4.788 4.170 0.000 0.000 0.286 185 I C 1.038 177.184 176.117 0.048 0.000 1.007 185 I CA -0.120 61.207 61.300 0.046 0.000 1.167 185 I CB 0.515 38.541 38.000 0.043 0.000 1.320 185 I HN 0.893 nan 8.210 nan 0.000 0.458 186 G N 4.353 113.185 108.800 0.053 0.000 2.143 186 G HA2 -0.198 3.762 3.960 0.000 0.000 0.175 186 G HA3 -0.198 3.762 3.960 0.000 0.000 0.175 186 G C 0.237 175.175 174.900 0.063 0.000 1.004 186 G CA 0.034 45.171 45.100 0.061 0.000 0.671 186 G HN 0.699 nan 8.290 nan 0.000 0.512 187 S N -0.721 115.014 115.700 0.058 0.000 2.566 187 S HA 0.402 4.872 4.470 0.000 0.000 0.280 187 S C 1.071 175.697 174.600 0.044 0.000 1.343 187 S CA 0.056 58.286 58.200 0.050 0.000 1.036 187 S CB 1.006 64.235 63.200 0.049 0.000 0.866 187 S HN 0.928 nan 8.310 nan 0.000 0.526 188 C N 2.732 122.034 119.300 0.002 0.000 2.634 188 C HA 0.511 4.971 4.460 0.000 0.000 0.418 188 C C 1.726 176.599 174.990 -0.196 0.000 1.373 188 C CA -0.490 58.458 59.018 -0.116 0.000 1.756 188 C CB -1.456 26.172 27.740 -0.186 0.000 2.589 188 C HN 1.025 nan 8.230 nan 0.000 0.602 189 G N 1.435 110.083 108.800 -0.253 0.000 2.647 189 G HA2 0.158 4.119 3.960 0.000 0.000 0.234 189 G HA3 0.158 4.119 3.960 0.000 0.000 0.234 189 G C -0.398 174.223 174.900 -0.465 0.000 1.252 189 G CA -0.303 44.676 45.100 -0.201 0.000 0.846 189 G HN 0.751 nan 8.290 nan 0.000 0.589 190 F N 2.099 121.783 119.950 -0.443 0.000 2.605 190 F HA 0.504 5.031 4.527 0.000 0.000 0.352 190 F C 0.828 176.400 175.800 -0.381 0.000 1.236 190 F CA -0.335 57.492 58.000 -0.288 0.000 1.267 190 F CB 0.096 39.075 39.000 -0.036 0.000 1.632 190 F HN 0.447 nan 8.300 nan 0.000 0.639 191 G N 3.684 111.991 108.800 -0.821 0.000 2.609 191 G HA2 0.527 4.487 3.960 0.000 0.000 0.308 191 G HA3 0.527 4.487 3.960 0.000 0.000 0.308 191 G C -2.000 172.375 174.900 -0.875 0.000 1.369 191 G CA -0.366 44.408 45.100 -0.542 0.000 0.958 191 G HN 0.388 nan 8.290 nan 0.000 0.499 192 Y N 0.324 120.553 120.300 -0.119 0.000 2.588 192 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 192 Y C -0.327 175.582 175.900 0.016 0.000 1.065 192 Y CA -1.052 57.004 58.100 -0.073 0.000 1.038 192 Y CB 2.859 41.250 38.460 -0.114 0.000 1.297 192 Y HN 0.355 nan 8.280 nan 0.000 0.467 193 V N 1.889 121.929 119.914 0.211 0.000 2.305 193 V HA 0.223 4.343 4.120 0.000 0.000 0.275 193 V C -0.473 175.717 176.094 0.160 0.000 1.020 193 V CA -0.881 61.508 62.300 0.148 0.000 0.811 193 V CB 0.929 32.801 31.823 0.082 0.000 1.031 193 V HN 0.860 nan 8.190 nan 0.000 0.439 194 T N 4.171 118.839 114.554 0.190 0.000 2.793 194 T HA 0.133 4.483 4.350 0.000 0.000 0.289 194 T C 0.864 175.587 174.700 0.039 0.000 0.956 194 T CA 0.128 62.312 62.100 0.140 0.000 1.177 194 T CB 0.275 69.271 68.868 0.213 0.000 0.897 194 T HN 0.871 nan 8.240 nan 0.000 0.533 195 S N 2.987 118.681 115.700 -0.009 0.000 2.626 195 S HA 0.496 4.966 4.470 0.000 0.000 0.257 195 S C 1.852 176.413 174.600 -0.064 0.000 1.288 195 S CA -0.519 57.672 58.200 -0.014 0.000 0.980 195 S CB 0.514 63.732 63.200 0.030 0.000 0.975 195 S HN 0.737 nan 8.310 nan 0.000 0.577 196 A N 0.728 123.461 122.820 -0.145 0.000 1.841 196 A HA -0.013 4.308 4.320 0.000 0.000 0.216 196 A C 1.741 179.138 177.584 -0.312 0.000 1.199 196 A CA 1.626 53.485 52.037 -0.296 0.000 0.621 196 A CB -1.569 17.124 19.000 -0.511 0.000 0.835 196 A HN 0.823 nan 8.150 nan 0.000 0.445 197 F N -0.219 119.707 119.950 -0.039 0.000 2.605 197 F HA 0.133 4.660 4.527 0.000 0.000 0.296 197 F C 1.973 177.728 175.800 -0.075 0.000 1.146 197 F CA 0.980 58.951 58.000 -0.048 0.000 1.478 197 F CB -0.356 38.616 39.000 -0.046 0.000 1.107 197 F HN 0.490 nan 8.300 nan 0.000 0.600 198 G N -0.518 108.289 108.800 0.012 0.000 2.179 198 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 198 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 198 G C 0.121 174.794 174.900 -0.377 0.000 0.990 198 G CA -0.420 44.625 45.100 -0.093 0.000 0.646 198 G HN 0.386 nan 8.290 nan 0.000 0.517 199 Q N 0.942 120.566 119.800 -0.294 0.000 2.259 199 Q HA 0.533 4.874 4.340 0.000 0.000 0.246 199 Q C -0.491 175.260 176.000 -0.415 0.000 0.920 199 Q CA -0.397 55.156 55.803 -0.417 0.000 0.895 199 Q CB 0.844 29.509 28.738 -0.121 0.000 1.220 199 Q HN 0.597 nan 8.270 nan 0.000 0.439 200 H N 1.515 120.588 119.070 0.003 0.000 2.551 200 H HA 0.268 4.825 4.556 0.000 0.000 0.321 200 H C -0.517 174.880 175.328 0.114 0.000 1.028 200 H CA -0.756 55.297 56.048 0.009 0.000 1.215 200 H CB 1.040 30.692 29.762 -0.182 0.000 1.414 200 H HN 0.185 nan 8.280 nan 0.000 0.480 201 K N 2.630 123.190 120.400 0.267 0.000 2.312 201 K HA 0.037 4.357 4.320 0.000 0.000 0.287 201 K C -0.282 176.498 176.600 0.301 0.000 1.062 201 K CA -0.497 55.929 56.287 0.231 0.000 0.934 201 K CB 0.031 32.609 32.500 0.129 0.000 1.027 201 K HN 0.716 nan 8.250 nan 0.000 0.478 202 H N 4.099 123.276 119.070 0.178 0.000 2.975 202 H HA 0.124 4.680 4.556 0.000 0.000 0.303 202 H C -0.619 174.666 175.328 -0.071 0.000 1.023 202 H CA 0.136 56.185 56.048 0.003 0.000 1.473 202 H CB 0.088 29.873 29.762 0.038 0.000 1.498 202 H HN 0.365 nan 8.280 nan 0.000 0.549 203 L N 5.792 126.650 121.223 -0.608 0.000 2.272 203 L HA 0.315 4.655 4.340 0.000 0.000 0.289 203 L C 0.324 176.866 176.870 -0.548 0.000 1.032 203 L CA -0.855 53.732 54.840 -0.421 0.000 0.810 203 L CB 1.176 43.121 42.059 -0.190 0.000 1.205 203 L HN 0.618 nan 8.230 nan 0.000 0.422 204 K N 2.695 122.886 120.400 -0.349 0.000 2.401 204 K HA 0.194 4.514 4.320 0.000 0.000 0.278 204 K C -0.452 176.211 176.600 0.105 0.000 1.018 204 K CA -0.039 56.163 56.287 -0.141 0.000 0.981 204 K CB 0.348 32.847 32.500 -0.002 0.000 0.933 204 K HN 0.500 nan 8.250 nan 0.000 0.477 205 H N 3.013 122.024 119.070 -0.098 0.000 2.467 205 H HA 0.223 4.779 4.556 0.000 0.000 0.326 205 H C 0.357 175.690 175.328 0.008 0.000 1.094 205 H CA -0.525 55.502 56.048 -0.036 0.000 1.253 205 H CB 1.069 30.808 29.762 -0.039 0.000 1.439 205 H HN 0.399 nan 8.280 nan 0.000 0.479 206 L N 2.186 123.459 121.223 0.083 0.000 3.360 206 L HA 0.237 4.577 4.340 0.000 0.000 0.303 206 L C 1.415 178.323 176.870 0.064 0.000 1.218 206 L CA -0.167 54.711 54.840 0.064 0.000 1.059 206 L CB 0.855 42.941 42.059 0.045 0.000 1.468 206 L HN 0.602 nan 8.230 nan 0.000 0.614 207 G N 0.706 109.535 108.800 0.048 0.000 2.570 207 G HA2 0.314 4.274 3.960 0.000 0.000 0.276 207 G HA3 0.314 4.274 3.960 0.000 0.000 0.276 207 G C -0.204 174.779 174.900 0.138 0.000 1.346 207 G CA -0.165 44.974 45.100 0.066 0.000 1.034 207 G HN 0.007 nan 8.290 nan 0.000 0.512 208 K N -2.067 118.486 120.400 0.255 0.000 2.279 208 K HA 0.640 4.960 4.320 0.000 0.000 0.238 208 K C -1.340 175.322 176.600 0.103 0.000 1.084 208 K CA -0.823 55.546 56.287 0.138 0.000 0.885 208 K CB 2.285 34.779 32.500 -0.011 0.000 1.319 208 K HN 0.184 nan 8.250 nan 0.000 0.494 209 V N 2.374 122.311 119.914 0.039 0.000 2.483 209 V HA 0.384 4.504 4.120 0.000 0.000 0.297 209 V C -0.588 175.496 176.094 -0.016 0.000 1.027 209 V CA -0.753 61.563 62.300 0.028 0.000 0.855 209 V CB 1.296 33.140 31.823 0.036 0.000 0.995 209 V HN 0.534 nan 8.190 nan 0.000 0.424 210 I N 5.763 126.319 120.570 -0.024 0.000 2.312 210 I HA 0.461 4.631 4.170 0.000 0.000 0.290 210 I C -0.789 175.314 176.117 -0.024 0.000 1.008 210 I CA -0.486 60.786 61.300 -0.047 0.000 1.226 210 I CB 1.422 39.377 38.000 -0.074 0.000 1.371 210 I HN 0.320 nan 8.210 nan 0.000 0.468 211 I N 6.207 126.766 120.570 -0.019 0.000 2.355 211 I HA 0.342 4.512 4.170 0.000 0.000 0.288 211 I C 0.628 176.734 176.117 -0.018 0.000 0.999 211 I CA -0.427 60.866 61.300 -0.012 0.000 1.163 211 I CB 1.027 39.030 38.000 0.005 0.000 1.316 211 I HN 0.647 nan 8.210 nan 0.000 0.454 212 E N 3.833 124.017 120.200 -0.027 0.000 2.622 212 E HA 0.155 4.505 4.350 0.000 0.000 0.255 212 E C -0.676 175.912 176.600 -0.020 0.000 1.313 212 E CA -0.768 55.613 56.400 -0.032 0.000 1.011 212 E CB 0.805 30.475 29.700 -0.050 0.000 1.173 212 E HN 0.395 nan 8.360 nan 0.000 0.601 213 D N 1.355 121.744 120.400 -0.019 0.000 2.399 213 D HA 0.006 4.646 4.640 0.000 0.000 0.241 213 D C -0.122 176.179 176.300 0.002 0.000 1.133 213 D CA 0.515 54.514 54.000 -0.002 0.000 0.890 213 D CB 0.296 41.096 40.800 0.001 0.000 1.201 213 D HN 0.350 nan 8.370 nan 0.000 0.432 214 D N -0.783 119.629 120.400 0.021 0.000 3.076 214 D HA -0.159 4.481 4.640 0.000 0.000 0.218 214 D C -0.234 176.082 176.300 0.027 0.000 1.156 214 D CA 0.404 54.422 54.000 0.031 0.000 0.921 214 D CB -1.293 39.531 40.800 0.039 0.000 1.113 214 D HN 0.119 nan 8.370 nan 0.000 0.418 215 V N 0.567 120.491 119.914 0.018 0.000 2.732 215 V HA 0.236 4.356 4.120 0.000 0.000 0.297 215 V C 0.745 176.860 176.094 0.035 0.000 1.060 215 V CA 0.282 62.590 62.300 0.015 0.000 1.038 215 V CB 1.787 33.611 31.823 0.001 0.000 1.003 215 V HN -0.002 nan 8.190 nan 0.000 0.481 216 E N 3.826 124.047 120.200 0.036 0.000 2.288 216 E HA 0.678 5.028 4.350 0.000 0.000 0.268 216 E C -1.324 175.302 176.600 0.044 0.000 0.885 216 E CA -0.665 55.765 56.400 0.050 0.000 0.767 216 E CB 2.833 32.562 29.700 0.049 0.000 1.220 216 E HN 0.477 nan 8.360 nan 0.000 0.427 217 I N 1.412 122.016 120.570 0.057 0.000 2.569 217 I HA 0.349 4.519 4.170 0.000 0.000 0.290 217 I C 0.394 176.542 176.117 0.051 0.000 1.088 217 I CA -0.748 60.581 61.300 0.049 0.000 1.047 217 I CB 2.063 40.095 38.000 0.053 0.000 1.237 217 I HN 0.589 nan 8.210 nan 0.000 0.421 218 G N 3.430 112.251 108.800 0.035 0.000 2.621 218 G HA2 0.566 4.526 3.960 0.000 0.000 0.271 218 G HA3 0.566 4.526 3.960 0.000 0.000 0.271 218 G C -0.128 174.788 174.900 0.026 0.000 1.236 218 G CA -0.425 44.689 45.100 0.024 0.000 0.958 218 G HN 0.756 nan 8.290 nan 0.000 0.512 219 A N -0.120 122.707 122.820 0.012 0.000 2.450 219 A HA 0.427 4.747 4.320 0.000 0.000 0.255 219 A C 1.047 178.643 177.584 0.019 0.000 1.096 219 A CA 0.195 52.240 52.037 0.013 0.000 0.778 219 A CB -0.129 18.870 19.000 -0.003 0.000 1.031 219 A HN 0.940 nan 8.150 nan 0.000 0.494 220 N N 0.013 118.729 118.700 0.026 0.000 2.815 220 N HA -0.138 4.602 4.740 0.000 0.000 0.247 220 N C 0.166 175.691 175.510 0.024 0.000 1.030 220 N CA 1.769 54.834 53.050 0.025 0.000 0.881 220 N CB -1.835 36.663 38.487 0.019 0.000 1.134 220 N HN 0.742 nan 8.380 nan 0.000 0.582 221 T N 1.002 115.572 114.554 0.026 0.000 2.926 221 T HA 0.343 4.694 4.350 0.000 0.000 0.307 221 T C 0.828 175.546 174.700 0.030 0.000 1.059 221 T CA 0.563 62.679 62.100 0.026 0.000 1.122 221 T CB 0.907 69.791 68.868 0.026 0.000 0.972 221 T HN 0.352 nan 8.240 nan 0.000 0.545 222 T N 1.041 115.613 114.554 0.029 0.000 2.841 222 T HA 0.688 5.038 4.350 0.000 0.000 0.285 222 T C -0.611 174.112 174.700 0.039 0.000 0.991 222 T CA -0.846 61.275 62.100 0.035 0.000 0.966 222 T CB 0.348 69.237 68.868 0.035 0.000 0.962 222 T HN 0.435 nan 8.240 nan 0.000 0.438 223 I N 3.230 123.826 120.570 0.043 0.000 2.411 223 I HA 0.355 4.525 4.170 0.000 0.000 0.284 223 I C -0.526 175.627 176.117 0.060 0.000 1.012 223 I CA -0.909 60.419 61.300 0.046 0.000 1.119 223 I CB 1.545 39.567 38.000 0.037 0.000 1.261 223 I HN 0.601 nan 8.210 nan 0.000 0.448 224 D N 5.676 126.123 120.400 0.077 0.000 2.312 224 D HA 0.326 4.966 4.640 0.000 0.000 0.248 224 D C 0.129 176.501 176.300 0.120 0.000 1.086 224 D CA -0.299 53.763 54.000 0.104 0.000 0.948 224 D CB 1.243 42.125 40.800 0.137 0.000 1.162 224 D HN 0.517 nan 8.370 nan 0.000 0.446 225 R N -0.700 119.890 120.500 0.151 0.000 2.674 225 R HA 0.739 5.080 4.340 0.000 0.000 0.266 225 R C 0.365 176.791 176.300 0.209 0.000 1.016 225 R CA -1.025 55.165 56.100 0.150 0.000 1.062 225 R CB 0.624 31.005 30.300 0.136 0.000 1.142 225 R HN 0.299 nan 8.270 nan 0.000 0.517 226 G N 0.189 109.030 108.800 0.068 0.000 2.504 226 G HA2 0.140 4.100 3.960 0.000 0.000 0.288 226 G HA3 0.140 4.100 3.960 0.000 0.000 0.288 226 G C 0.057 174.781 174.900 -0.293 0.000 1.182 226 G CA -0.852 44.199 45.100 -0.080 0.000 0.894 226 G HN 0.672 nan 8.290 nan 0.000 0.521 227 R N 0.269 120.469 120.500 -0.499 0.000 2.083 227 R HA -0.126 4.214 4.340 0.000 0.000 0.237 227 R C 1.532 177.775 176.300 -0.094 0.000 1.137 227 R CA 2.388 58.143 56.100 -0.575 0.000 0.951 227 R CB -0.220 30.013 30.300 -0.113 0.000 0.851 227 R HN 0.749 nan 8.270 nan 0.000 0.434 228 F N -3.320 116.501 119.950 -0.215 0.000 2.953 228 F HA 0.478 5.006 4.527 0.000 0.000 0.382 228 F C -0.073 175.606 175.800 -0.202 0.000 0.965 228 F CA -0.935 56.970 58.000 -0.158 0.000 1.081 228 F CB 0.331 39.252 39.000 -0.133 0.000 1.132 228 F HN -0.359 nan 8.300 nan 0.000 0.567 229 K N 1.382 121.289 120.400 -0.821 0.000 2.295 229 K HA 0.355 4.675 4.320 0.000 0.000 0.239 229 K C -0.779 175.483 176.600 -0.563 0.000 0.991 229 K CA -0.623 55.176 56.287 -0.814 0.000 0.845 229 K CB 1.011 33.013 32.500 -0.831 0.000 1.197 229 K HN 0.092 nan 8.250 nan 0.000 0.441 230 H N 0.002 118.966 119.070 -0.178 0.000 2.525 230 H HA 0.220 4.776 4.556 0.000 0.000 0.339 230 H C -0.024 175.237 175.328 -0.112 0.000 1.109 230 H CA -0.245 55.736 56.048 -0.113 0.000 1.352 230 H CB 0.675 30.393 29.762 -0.074 0.000 1.461 230 H HN 0.318 nan 8.280 nan 0.000 0.533 231 S N 1.444 117.168 115.700 0.039 0.000 2.580 231 S HA 0.349 4.819 4.470 0.000 0.000 0.274 231 S C 0.176 174.790 174.600 0.024 0.000 1.329 231 S CA -0.663 57.541 58.200 0.007 0.000 1.036 231 S CB 0.698 63.909 63.200 0.019 0.000 0.919 231 S HN 0.360 nan 8.310 nan 0.000 0.515 232 V N 3.006 122.917 119.914 -0.004 0.000 2.733 232 V HA 0.390 4.510 4.120 0.000 0.000 0.306 232 V C -0.845 175.234 176.094 -0.027 0.000 1.084 232 V CA -0.760 61.534 62.300 -0.010 0.000 0.905 232 V CB 2.009 33.826 31.823 -0.011 0.000 1.010 232 V HN 0.625 nan 8.190 nan 0.000 0.424 233 V N 5.117 125.015 119.914 -0.028 0.000 2.350 233 V HA 0.507 4.627 4.120 0.000 0.000 0.285 233 V C 0.322 176.383 176.094 -0.054 0.000 1.014 233 V CA -0.667 61.609 62.300 -0.039 0.000 0.831 233 V CB 1.467 33.275 31.823 -0.025 0.000 1.000 233 V HN 0.816 nan 8.190 nan 0.000 0.433 234 R N 2.302 122.754 120.500 -0.080 0.000 2.543 234 R HA 0.382 4.722 4.340 0.000 0.000 0.268 234 R C 0.144 176.354 176.300 -0.151 0.000 1.067 234 R CA -0.791 55.245 56.100 -0.107 0.000 1.142 234 R CB 1.047 31.277 30.300 -0.117 0.000 1.110 234 R HN 0.664 nan 8.270 nan 0.000 0.549 235 E N 0.310 120.407 120.200 -0.171 0.000 2.829 235 E HA -0.183 4.167 4.350 0.000 0.000 0.264 235 E C 0.774 177.200 176.600 -0.290 0.000 0.922 235 E CA 1.343 57.629 56.400 -0.191 0.000 0.960 235 E CB 0.140 29.727 29.700 -0.188 0.000 0.918 235 E HN 0.876 nan 8.360 nan 0.000 0.497 236 G N 2.976 111.706 108.800 -0.116 0.000 2.189 236 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 236 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 236 G C 0.334 175.237 174.900 0.006 0.000 0.975 236 G CA 0.453 45.556 45.100 0.005 0.000 0.644 236 G HN 0.487 nan 8.290 nan 0.000 0.537 237 S N 1.067 116.724 115.700 -0.072 0.000 2.564 237 S HA 0.501 4.971 4.470 0.000 0.000 0.278 237 S C 0.274 174.870 174.600 -0.007 0.000 1.333 237 S CA -0.017 58.155 58.200 -0.047 0.000 1.048 237 S CB 0.963 64.119 63.200 -0.073 0.000 0.900 237 S HN 0.352 nan 8.310 nan 0.000 0.505 238 K N 3.017 123.421 120.400 0.006 0.000 2.450 238 K HA 0.466 4.786 4.320 0.000 0.000 0.257 238 K C -0.958 175.651 176.600 0.015 0.000 0.953 238 K CA -0.181 56.117 56.287 0.018 0.000 0.844 238 K CB 1.449 33.966 32.500 0.028 0.000 1.103 238 K HN 0.498 nan 8.250 nan 0.000 0.429 239 I N 2.280 122.860 120.570 0.017 0.000 2.355 239 I HA 0.103 4.273 4.170 0.000 0.000 0.288 239 I C 0.680 176.809 176.117 0.021 0.000 0.999 239 I CA -0.639 60.671 61.300 0.016 0.000 1.163 239 I CB 1.370 39.379 38.000 0.014 0.000 1.316 239 I HN 0.497 nan 8.210 nan 0.000 0.454 240 D N 4.750 125.161 120.400 0.019 0.000 2.325 240 D HA 0.090 4.730 4.640 0.000 0.000 0.262 240 D C -0.015 176.295 176.300 0.017 0.000 1.263 240 D CA 0.035 54.047 54.000 0.019 0.000 1.020 240 D CB 0.599 41.410 40.800 0.019 0.000 1.117 240 D HN 0.306 nan 8.370 nan 0.000 0.545 241 N N 0.206 118.915 118.700 0.015 0.000 2.530 241 N HA 0.175 4.915 4.740 0.000 0.000 0.273 241 N C -0.151 175.367 175.510 0.014 0.000 1.173 241 N CA -0.287 52.771 53.050 0.013 0.000 0.967 241 N CB 0.577 39.070 38.487 0.010 0.000 1.109 241 N HN 0.310 nan 8.380 nan 0.000 0.453 242 L N 0.379 121.611 121.223 0.015 0.000 3.730 242 L HA -0.181 4.159 4.340 0.000 0.000 0.410 242 L C -1.078 175.799 176.870 0.012 0.000 1.234 242 L CA 0.499 55.346 54.840 0.013 0.000 0.911 242 L CB -1.929 40.137 42.059 0.011 0.000 1.942 242 L HN 0.305 nan 8.230 nan 0.000 0.860 243 V N -0.130 119.792 119.914 0.014 0.000 2.539 243 V HA 0.570 4.691 4.120 0.000 0.000 0.292 243 V C 0.599 176.701 176.094 0.013 0.000 1.045 243 V CA -0.603 61.704 62.300 0.012 0.000 0.945 243 V CB 1.871 33.702 31.823 0.013 0.000 0.993 243 V HN 0.396 nan 8.190 nan 0.000 0.464 244 Q N 4.199 124.004 119.800 0.010 0.000 2.340 244 Q HA 0.437 4.777 4.340 0.000 0.000 0.259 244 Q C -1.213 174.796 176.000 0.016 0.000 0.964 244 Q CA -0.086 55.724 55.803 0.013 0.000 0.900 244 Q CB 0.940 29.679 28.738 0.003 0.000 1.228 244 Q HN 0.581 nan 8.270 nan 0.000 0.449 245 I N 4.087 124.672 120.570 0.025 0.000 2.354 245 I HA 0.506 4.677 4.170 0.000 0.000 0.286 245 I C 0.288 176.434 176.117 0.048 0.000 1.007 245 I CA -0.622 60.691 61.300 0.022 0.000 1.167 245 I CB 0.484 38.494 38.000 0.016 0.000 1.320 245 I HN 0.803 nan 8.210 nan 0.000 0.458 246 A N 6.401 129.256 122.820 0.057 0.000 2.260 246 A HA 0.274 4.594 4.320 0.000 0.000 0.278 246 A C 0.150 177.824 177.584 0.151 0.000 1.269 246 A CA -0.212 51.910 52.037 0.143 0.000 0.824 246 A CB -0.136 18.968 19.000 0.172 0.000 1.238 246 A HN 0.839 nan 8.150 nan 0.000 0.507 247 H N -2.361 116.737 119.070 0.046 0.000 2.899 247 H HA 0.484 5.040 4.556 0.000 0.000 0.303 247 H C -0.170 175.127 175.328 -0.051 0.000 1.042 247 H CA 0.294 56.364 56.048 0.037 0.000 1.479 247 H CB 0.210 30.051 29.762 0.131 0.000 1.493 247 H HN 0.668 nan 8.280 nan 0.000 0.534 248 Q N 0.330 120.060 119.800 -0.116 0.000 2.493 248 Q HA -0.160 4.180 4.340 0.000 0.000 0.260 248 Q C -0.743 175.133 176.000 -0.207 0.000 0.905 248 Q CA 0.675 56.346 55.803 -0.219 0.000 1.140 248 Q CB -1.396 27.141 28.738 -0.335 0.000 1.435 248 Q HN 0.609 nan 8.270 nan 0.000 0.581 249 V N 1.469 121.295 119.914 -0.146 0.000 2.555 249 V HA 0.081 4.201 4.120 0.000 0.000 0.286 249 V C 0.636 176.679 176.094 -0.085 0.000 1.044 249 V CA 0.571 62.801 62.300 -0.117 0.000 1.026 249 V CB 1.354 33.130 31.823 -0.078 0.000 0.981 249 V HN 0.132 nan 8.190 nan 0.000 0.480 250 E N 3.406 123.555 120.200 -0.085 0.000 2.145 250 E HA 0.506 4.856 4.350 0.000 0.000 0.270 250 E C -1.232 175.332 176.600 -0.060 0.000 0.906 250 E CA -0.542 55.819 56.400 -0.065 0.000 0.761 250 E CB 2.101 31.761 29.700 -0.066 0.000 1.116 250 E HN 0.473 nan 8.360 nan 0.000 0.408 251 V N 2.756 122.636 119.914 -0.055 0.000 2.398 251 V HA 0.431 4.552 4.120 0.000 0.000 0.286 251 V C 0.903 176.952 176.094 -0.074 0.000 1.026 251 V CA -0.705 61.560 62.300 -0.059 0.000 0.868 251 V CB 1.376 33.168 31.823 -0.051 0.000 0.982 251 V HN 0.812 nan 8.190 nan 0.000 0.443 252 G N 3.524 112.274 108.800 -0.084 0.000 2.486 252 G HA2 0.307 4.267 3.960 0.000 0.000 0.272 252 G HA3 0.307 4.267 3.960 0.000 0.000 0.272 252 G C -0.271 174.530 174.900 -0.166 0.000 1.426 252 G CA -0.494 44.541 45.100 -0.108 0.000 1.058 252 G HN 0.684 nan 8.290 nan 0.000 0.531 253 Q N -0.681 118.979 119.800 -0.233 0.000 2.259 253 Q HA 0.269 4.610 4.340 0.000 0.000 0.249 253 Q C -0.395 175.303 176.000 -0.504 0.000 0.914 253 Q CA -0.637 54.910 55.803 -0.427 0.000 0.904 253 Q CB 0.914 29.350 28.738 -0.504 0.000 1.213 253 Q HN 0.660 nan 8.270 nan 0.000 0.428 254 H N -1.104 117.804 119.070 -0.271 0.000 2.820 254 H HA -0.136 4.420 4.556 0.000 0.000 0.295 254 H C -0.685 174.480 175.328 -0.272 0.000 1.187 254 H CA 0.665 56.515 56.048 -0.330 0.000 1.144 254 H CB -1.728 27.672 29.762 -0.604 0.000 1.354 254 H HN 0.396 nan 8.280 nan 0.000 0.395 255 S N -0.157 115.476 115.700 -0.111 0.000 2.713 255 S HA 0.765 5.235 4.470 0.000 0.000 0.283 255 S C 0.797 175.386 174.600 -0.017 0.000 1.161 255 S CA -0.715 57.449 58.200 -0.061 0.000 0.999 255 S CB 1.894 65.050 63.200 -0.072 0.000 1.039 255 S HN 0.249 nan 8.310 nan 0.000 0.548 256 M N 2.153 121.755 119.600 0.002 0.000 2.326 256 M HA 0.486 4.966 4.480 0.000 0.000 0.292 256 M C -1.634 174.675 176.300 0.015 0.000 1.081 256 M CA -0.187 55.122 55.300 0.015 0.000 0.919 256 M CB 1.797 34.416 32.600 0.031 0.000 1.634 256 M HN 0.434 nan 8.290 nan 0.000 0.451 257 I N 3.270 123.848 120.570 0.014 0.000 2.466 257 I HA 0.353 4.523 4.170 0.000 0.000 0.279 257 I C -0.205 175.923 176.117 0.019 0.000 1.033 257 I CA -0.885 60.423 61.300 0.014 0.000 1.123 257 I CB 1.571 39.575 38.000 0.007 0.000 1.237 257 I HN 0.325 nan 8.210 nan 0.000 0.460 258 V N 4.712 124.640 119.914 0.023 0.000 2.924 258 V HA 0.268 4.388 4.120 0.000 0.000 0.305 258 V C 1.174 177.281 176.094 0.021 0.000 1.073 258 V CA -0.527 61.788 62.300 0.025 0.000 1.098 258 V CB 1.223 33.064 31.823 0.030 0.000 1.000 258 V HN 0.865 nan 8.190 nan 0.000 0.484 259 A N 2.940 125.772 122.820 0.020 0.000 2.632 259 A HA 0.026 4.346 4.320 0.000 0.000 0.229 259 A C 1.083 178.676 177.584 0.016 0.000 1.047 259 A CA 1.003 53.051 52.037 0.017 0.000 0.754 259 A CB -0.545 18.465 19.000 0.017 0.000 0.969 259 A HN 1.141 nan 8.150 nan 0.000 0.509 260 Q N -1.395 118.413 119.800 0.013 0.000 2.224 260 Q HA -0.320 4.020 4.340 0.000 0.000 0.189 260 Q C 0.772 176.778 176.000 0.009 0.000 0.639 260 Q CA 1.002 56.811 55.803 0.010 0.000 1.436 260 Q CB -2.361 26.383 28.738 0.010 0.000 1.626 260 Q HN 1.631 nan 8.270 nan 0.000 0.768 261 A N 0.348 123.175 122.820 0.012 0.000 2.433 261 A HA 0.557 4.877 4.320 0.000 0.000 0.250 261 A C 0.722 178.310 177.584 0.006 0.000 1.113 261 A CA 0.838 52.881 52.037 0.011 0.000 0.794 261 A CB 0.276 19.284 19.000 0.013 0.000 1.067 261 A HN 0.514 nan 8.150 nan 0.000 0.510 262 G N -1.420 107.381 108.800 0.003 0.000 2.720 262 G HA2 0.569 4.529 3.960 0.000 0.000 0.295 262 G HA3 0.569 4.529 3.960 0.000 0.000 0.295 262 G C -1.324 173.574 174.900 -0.004 0.000 1.437 262 G CA -0.583 44.517 45.100 -0.001 0.000 0.886 262 G HN 0.775 nan 8.290 nan 0.000 0.509 263 I N 0.905 121.471 120.570 -0.006 0.000 2.534 263 I HA 0.585 4.755 4.170 0.000 0.000 0.288 263 I C 0.492 176.600 176.117 -0.015 0.000 1.077 263 I CA -0.931 60.359 61.300 -0.016 0.000 1.051 263 I CB 2.082 40.066 38.000 -0.026 0.000 1.234 263 I HN 0.703 nan 8.210 nan 0.000 0.425 264 A N 3.944 126.751 122.820 -0.022 0.000 2.246 264 A HA 0.784 5.105 4.320 0.000 0.000 0.291 264 A C 0.675 178.201 177.584 -0.097 0.000 1.103 264 A CA -0.137 51.894 52.037 -0.010 0.000 0.844 264 A CB 0.280 19.289 19.000 0.016 0.000 1.136 264 A HN 0.863 nan 8.150 nan 0.000 0.500 265 G N -0.773 107.948 108.800 -0.132 0.000 2.568 265 G HA2 0.369 4.329 3.960 0.000 0.000 0.231 265 G HA3 0.369 4.329 3.960 0.000 0.000 0.231 265 G C 0.594 175.123 174.900 -0.617 0.000 1.261 265 G CA 0.647 45.431 45.100 -0.526 0.000 0.855 265 G HN 1.707 nan 8.290 nan 0.000 0.576 266 S N -0.629 114.704 115.700 -0.612 0.000 3.521 266 S HA -0.183 4.287 4.470 0.000 0.000 0.362 266 S C 0.673 175.068 174.600 -0.342 0.000 1.044 266 S CA 1.237 59.139 58.200 -0.496 0.000 1.091 266 S CB -1.483 61.337 63.200 -0.634 0.000 0.908 266 S HN 0.993 nan 8.310 nan 0.000 0.473 267 T N 2.154 116.559 114.554 -0.248 0.000 2.859 267 T HA 0.387 4.738 4.350 0.000 0.000 0.281 267 T C 0.011 174.645 174.700 -0.110 0.000 1.005 267 T CA -0.525 61.485 62.100 -0.149 0.000 1.025 267 T CB 1.080 69.878 68.868 -0.117 0.000 0.977 267 T HN 0.005 nan 8.240 nan 0.000 0.458 268 K N 3.479 123.831 120.400 -0.081 0.000 2.307 268 K HA 0.428 4.749 4.320 0.000 0.000 0.263 268 K C -0.785 175.781 176.600 -0.056 0.000 0.973 268 K CA -0.667 55.581 56.287 -0.066 0.000 0.846 268 K CB 1.090 33.557 32.500 -0.055 0.000 1.100 268 K HN 0.421 nan 8.250 nan 0.000 0.438 269 I N 2.715 123.252 120.570 -0.055 0.000 2.354 269 I HA 0.247 4.417 4.170 0.000 0.000 0.292 269 I C 1.194 177.281 176.117 -0.051 0.000 0.989 269 I CA -0.533 60.737 61.300 -0.050 0.000 1.188 269 I CB 0.850 38.821 38.000 -0.048 0.000 1.342 269 I HN 0.600 nan 8.210 nan 0.000 0.457 270 G N 6.099 114.872 108.800 -0.044 0.000 2.489 270 G HA2 0.177 4.137 3.960 0.000 0.000 0.271 270 G HA3 0.177 4.137 3.960 0.000 0.000 0.271 270 G C 0.107 174.966 174.900 -0.068 0.000 1.427 270 G CA -0.571 44.503 45.100 -0.044 0.000 1.057 270 G HN 0.638 nan 8.290 nan 0.000 0.532 271 N N -0.146 118.508 118.700 -0.077 0.000 2.524 271 N HA 0.204 4.944 4.740 0.000 0.000 0.283 271 N C -0.174 175.245 175.510 -0.153 0.000 1.142 271 N CA -0.327 52.646 53.050 -0.129 0.000 0.984 271 N CB 0.591 39.043 38.487 -0.057 0.000 1.155 271 N HN 0.608 nan 8.380 nan 0.000 0.467 272 H N -1.842 117.129 119.070 -0.166 0.000 2.791 272 H HA -0.127 4.429 4.556 0.000 0.000 0.302 272 H C -0.673 174.579 175.328 -0.127 0.000 1.198 272 H CA 0.271 56.209 56.048 -0.183 0.000 1.145 272 H CB -1.591 27.884 29.762 -0.478 0.000 1.385 272 H HN 0.153 nan 8.280 nan 0.000 0.409 273 V N 1.593 121.502 119.914 -0.009 0.000 2.481 273 V HA 0.341 4.461 4.120 0.000 0.000 0.286 273 V C 1.007 177.120 176.094 0.033 0.000 1.042 273 V CA -0.408 61.903 62.300 0.018 0.000 0.928 273 V CB 2.210 34.028 31.823 -0.009 0.000 0.986 273 V HN 0.187 nan 8.190 nan 0.000 0.462 274 I N 5.737 126.339 120.570 0.055 0.000 2.355 274 I HA 0.434 4.604 4.170 0.000 0.000 0.288 274 I C -0.527 175.619 176.117 0.049 0.000 0.999 274 I CA -0.255 61.076 61.300 0.052 0.000 1.163 274 I CB 1.481 39.520 38.000 0.064 0.000 1.316 274 I HN 0.431 nan 8.210 nan 0.000 0.454 275 I N 6.133 126.723 120.570 0.034 0.000 2.297 275 I HA 0.315 4.485 4.170 0.000 0.000 0.291 275 I C 1.113 177.252 176.117 0.036 0.000 1.033 275 I CA -0.221 61.098 61.300 0.033 0.000 1.253 275 I CB 0.985 38.995 38.000 0.017 0.000 1.396 275 I HN 0.592 nan 8.210 nan 0.000 0.476 276 G N 4.089 112.916 108.800 0.046 0.000 2.699 276 G HA2 0.335 4.296 3.960 0.000 0.000 0.246 276 G HA3 0.335 4.296 3.960 0.000 0.000 0.246 276 G C 0.538 175.459 174.900 0.036 0.000 1.219 276 G CA -0.419 44.708 45.100 0.045 0.000 0.866 276 G HN 0.784 nan 8.290 nan 0.000 0.572 277 G N -1.207 107.613 108.800 0.035 0.000 2.287 277 G HA2 0.295 4.255 3.960 0.000 0.000 0.235 277 G HA3 0.295 4.255 3.960 0.000 0.000 0.235 277 G C 0.589 175.505 174.900 0.026 0.000 1.258 277 G CA 0.675 45.792 45.100 0.029 0.000 0.884 277 G HN 0.932 nan 8.290 nan 0.000 0.518 278 Q N -1.034 118.778 119.800 0.021 0.000 2.284 278 Q HA -0.262 4.079 4.340 0.000 0.000 0.205 278 Q C 1.194 177.205 176.000 0.018 0.000 0.682 278 Q CA 0.692 56.506 55.803 0.017 0.000 1.401 278 Q CB -1.747 27.002 28.738 0.017 0.000 1.643 278 Q HN 1.173 nan 8.270 nan 0.000 0.717 279 A N 0.284 123.118 122.820 0.022 0.000 2.429 279 A HA 0.588 4.908 4.320 0.000 0.000 0.242 279 A C 0.711 178.303 177.584 0.015 0.000 1.088 279 A CA 0.724 52.775 52.037 0.024 0.000 0.784 279 A CB 0.455 19.473 19.000 0.030 0.000 1.038 279 A HN 0.420 nan 8.150 nan 0.000 0.501 280 G N -0.537 108.271 108.800 0.013 0.000 2.719 280 G HA2 0.570 4.531 3.960 0.000 0.000 0.298 280 G HA3 0.570 4.531 3.960 0.000 0.000 0.298 280 G C -1.103 173.800 174.900 0.004 0.000 1.433 280 G CA -0.453 44.651 45.100 0.006 0.000 1.034 280 G HN 0.642 nan 8.290 nan 0.000 0.517 281 I N 2.117 122.686 120.570 -0.003 0.000 2.447 281 I HA 0.277 4.447 4.170 0.000 0.000 0.287 281 I C 0.664 176.776 176.117 -0.008 0.000 1.023 281 I CA -0.736 60.558 61.300 -0.009 0.000 1.083 281 I CB 2.297 40.285 38.000 -0.020 0.000 1.245 281 I HN 0.463 nan 8.210 nan 0.000 0.434 282 T N 3.081 117.636 114.554 0.000 0.000 2.680 282 T HA 0.232 4.582 4.350 0.000 0.000 0.314 282 T C 0.656 175.356 174.700 0.001 0.000 1.045 282 T CA -0.507 61.602 62.100 0.015 0.000 1.025 282 T CB 0.505 69.392 68.868 0.032 0.000 1.000 282 T HN 0.722 nan 8.240 nan 0.000 0.535 283 G N -1.388 107.427 108.800 0.026 0.000 2.504 283 G HA2 0.397 4.357 3.960 0.000 0.000 0.288 283 G HA3 0.397 4.357 3.960 0.000 0.000 0.288 283 G C 0.003 174.916 174.900 0.022 0.000 1.182 283 G CA -0.656 44.412 45.100 -0.052 0.000 0.894 283 G HN 0.954 nan 8.290 nan 0.000 0.521 284 H N -2.085 116.961 119.070 -0.040 0.000 2.992 284 H HA -0.211 4.345 4.556 0.000 0.000 0.266 284 H C 0.557 175.868 175.328 -0.028 0.000 1.200 284 H CA 1.373 57.401 56.048 -0.034 0.000 1.135 284 H CB -2.083 27.669 29.762 -0.016 0.000 1.282 284 H HN 0.738 nan 8.280 nan 0.000 0.351 285 I N -2.700 117.883 120.570 0.022 0.000 3.133 285 I HA 0.678 4.848 4.170 0.000 0.000 0.311 285 I C 0.115 176.216 176.117 -0.026 0.000 1.072 285 I CA -0.873 60.430 61.300 0.004 0.000 1.015 285 I CB 2.481 40.479 38.000 -0.003 0.000 1.233 285 I HN -0.009 nan 8.210 nan 0.000 0.473 286 C N 3.046 122.329 119.300 -0.029 0.000 2.507 286 C HA 0.678 5.138 4.460 0.000 0.000 0.319 286 C C -0.326 174.631 174.990 -0.056 0.000 1.208 286 C CA -0.512 58.482 59.018 -0.039 0.000 1.619 286 C CB 1.272 28.996 27.740 -0.028 0.000 2.230 286 C HN 0.453 nan 8.230 nan 0.000 0.492 287 I N 2.748 123.282 120.570 -0.059 0.000 2.378 287 I HA 0.431 4.601 4.170 0.000 0.000 0.291 287 I C 0.806 176.894 176.117 -0.048 0.000 0.992 287 I CA -0.269 60.985 61.300 -0.077 0.000 1.154 287 I CB 0.646 38.599 38.000 -0.079 0.000 1.315 287 I HN 0.840 nan 8.210 nan 0.000 0.448 288 A N 5.360 128.156 122.820 -0.041 0.000 2.475 288 A HA 0.119 4.439 4.320 0.000 0.000 0.239 288 A C 0.149 177.746 177.584 0.021 0.000 1.087 288 A CA -0.141 51.898 52.037 0.003 0.000 0.779 288 A CB 0.001 19.016 19.000 0.026 0.000 1.036 288 A HN 0.690 nan 8.150 nan 0.000 0.506 289 D N 0.482 120.909 120.400 0.045 0.000 2.400 289 D HA 0.205 4.846 4.640 0.000 0.000 0.238 289 D C 0.489 176.861 176.300 0.121 0.000 1.157 289 D CA 1.050 55.070 54.000 0.035 0.000 0.889 289 D CB -0.027 40.823 40.800 0.083 0.000 1.199 289 D HN 0.585 nan 8.370 nan 0.000 0.436 290 H N -1.712 117.424 119.070 0.109 0.000 2.839 290 H HA -0.142 4.414 4.556 0.000 0.000 0.298 290 H C -0.692 174.696 175.328 0.099 0.000 1.224 290 H CA 0.149 56.257 56.048 0.099 0.000 1.144 290 H CB -1.738 28.057 29.762 0.056 0.000 1.372 290 H HN -0.004 nan 8.280 nan 0.000 0.408 291 V N 1.551 121.561 119.914 0.160 0.000 2.483 291 V HA 0.409 4.529 4.120 0.000 0.000 0.295 291 V C 0.933 177.119 176.094 0.154 0.000 1.035 291 V CA -0.507 61.897 62.300 0.173 0.000 0.896 291 V CB 2.465 34.338 31.823 0.083 0.000 0.986 291 V HN 0.188 nan 8.190 nan 0.000 0.447 292 I N 5.094 125.782 120.570 0.197 0.000 2.362 292 I HA 0.436 4.606 4.170 0.000 0.000 0.289 292 I C -0.317 175.913 176.117 0.189 0.000 0.994 292 I CA -0.273 61.117 61.300 0.150 0.000 1.158 292 I CB 1.685 39.748 38.000 0.105 0.000 1.315 292 I HN 0.463 nan 8.210 nan 0.000 0.451 293 M N 6.847 126.529 119.600 0.135 0.000 2.088 293 M HA 0.438 4.918 4.480 0.000 0.000 0.346 293 M C -0.117 176.249 176.300 0.109 0.000 1.111 293 M CA -0.302 55.079 55.300 0.134 0.000 1.017 293 M CB 1.347 33.997 32.600 0.083 0.000 1.568 293 M HN 0.469 nan 8.290 nan 0.000 0.445 294 M N 1.968 121.644 119.600 0.126 0.000 2.245 294 M HA 0.181 4.662 4.480 0.000 0.000 0.312 294 M C 0.712 177.060 176.300 0.081 0.000 1.070 294 M CA -0.081 55.283 55.300 0.106 0.000 1.162 294 M CB 0.379 33.057 32.600 0.129 0.000 1.448 294 M HN 0.775 nan 8.290 nan 0.000 0.446 295 A N 1.563 124.424 122.820 0.068 0.000 2.520 295 A HA 0.050 4.371 4.320 0.000 0.000 0.235 295 A C 0.650 178.264 177.584 0.050 0.000 1.065 295 A CA 0.078 52.147 52.037 0.053 0.000 0.764 295 A CB 0.017 19.045 19.000 0.047 0.000 1.002 295 A HN 0.960 nan 8.150 nan 0.000 0.502 296 Q N -0.869 118.955 119.800 0.040 0.000 2.460 296 Q HA -0.158 4.183 4.340 0.000 0.000 0.248 296 Q C 0.006 176.028 176.000 0.038 0.000 0.847 296 Q CA 1.117 56.940 55.803 0.034 0.000 1.214 296 Q CB -2.503 26.253 28.738 0.030 0.000 1.523 296 Q HN 0.871 nan 8.270 nan 0.000 0.602 297 T N 0.316 114.898 114.554 0.046 0.000 2.930 297 T HA 0.362 4.712 4.350 0.000 0.000 0.306 297 T C 0.704 175.427 174.700 0.037 0.000 1.045 297 T CA 0.496 62.628 62.100 0.052 0.000 1.134 297 T CB 1.095 70.005 68.868 0.071 0.000 0.961 297 T HN 0.365 nan 8.240 nan 0.000 0.545 298 G N 1.739 110.561 108.800 0.036 0.000 2.671 298 G HA2 0.518 4.479 3.960 0.000 0.000 0.318 298 G HA3 0.518 4.479 3.960 0.000 0.000 0.318 298 G C -0.586 174.330 174.900 0.026 0.000 1.250 298 G CA -0.481 44.634 45.100 0.026 0.000 1.028 298 G HN 0.671 nan 8.290 nan 0.000 0.501 299 V N 2.747 122.671 119.914 0.016 0.000 2.406 299 V HA 0.338 4.458 4.120 0.000 0.000 0.272 299 V C 1.307 177.403 176.094 0.004 0.000 1.043 299 V CA 0.292 62.595 62.300 0.004 0.000 0.915 299 V CB 1.047 32.858 31.823 -0.020 0.000 0.988 299 V HN 0.876 nan 8.190 nan 0.000 0.466 300 T N 1.206 115.765 114.554 0.008 0.000 2.985 300 T HA 0.343 4.693 4.350 0.000 0.000 0.254 300 T C 0.396 175.103 174.700 0.011 0.000 1.021 300 T CA -0.118 61.990 62.100 0.014 0.000 0.957 300 T CB 0.266 69.146 68.868 0.020 0.000 1.047 300 T HN 0.537 nan 8.240 nan 0.000 0.511 301 K N 0.998 121.398 120.400 0.000 0.000 2.477 301 K HA 0.642 4.963 4.320 0.000 0.000 0.255 301 K C -0.918 175.665 176.600 -0.028 0.000 0.952 301 K CA -0.752 55.534 56.287 -0.003 0.000 0.826 301 K CB 2.153 34.656 32.500 0.006 0.000 1.331 301 K HN -0.089 nan 8.250 nan 0.000 0.437 302 S N 1.310 116.995 115.700 -0.026 0.000 2.552 302 S HA 0.106 4.576 4.470 0.000 0.000 0.289 302 S C 0.213 174.762 174.600 -0.085 0.000 1.304 302 S CA -0.212 57.959 58.200 -0.048 0.000 1.063 302 S CB -0.083 63.101 63.200 -0.026 0.000 0.848 302 S HN 0.296 nan 8.310 nan 0.000 0.499 303 I N 2.873 123.353 120.570 -0.150 0.000 2.331 303 I HA 0.208 4.378 4.170 0.000 0.000 0.292 303 I C 1.285 177.326 176.117 -0.127 0.000 0.998 303 I CA -0.170 60.982 61.300 -0.247 0.000 1.267 303 I CB 1.456 39.138 38.000 -0.530 0.000 1.386 303 I HN 0.790 nan 8.210 nan 0.000 0.476 304 T N -0.235 114.285 114.554 -0.057 0.000 3.043 304 T HA 0.228 4.578 4.350 0.000 0.000 0.272 304 T C 0.296 175.018 174.700 0.038 0.000 0.990 304 T CA -0.173 61.925 62.100 -0.003 0.000 0.897 304 T CB 0.067 68.940 68.868 0.009 0.000 1.111 304 T HN 0.564 nan 8.240 nan 0.000 0.529 305 S N 0.742 116.486 115.700 0.074 0.000 2.588 305 S HA 0.829 5.299 4.470 0.000 0.000 0.275 305 S C -3.367 171.345 174.600 0.187 0.000 1.130 305 S CA -1.431 56.840 58.200 0.119 0.000 0.855 305 S CB 1.877 65.151 63.200 0.123 0.000 1.116 305 S HN 0.009 nan 8.310 nan 0.000 0.472 306 P HA 0.720 nan 4.420 nan 0.000 0.275 306 P C 0.585 178.030 177.300 0.243 0.000 1.266 306 P CA 0.356 63.580 63.100 0.207 0.000 0.793 306 P CB 0.310 32.103 31.700 0.154 0.000 1.074 307 G N -1.056 107.884 108.800 0.233 0.000 2.293 307 G HA2 0.075 4.035 3.960 0.000 0.000 0.282 307 G HA3 0.075 4.035 3.960 0.000 0.000 0.282 307 G C -1.651 173.321 174.900 0.121 0.000 1.299 307 G CA -0.781 44.379 45.100 0.101 0.000 1.018 307 G HN 0.464 nan 8.290 nan 0.000 0.478 308 I N 0.719 121.231 120.570 -0.096 0.000 2.377 308 I HA 0.590 4.760 4.170 0.000 0.000 0.293 308 I C -0.873 175.123 176.117 -0.201 0.000 0.987 308 I CA -0.702 60.581 61.300 -0.030 0.000 1.185 308 I CB 1.515 39.468 38.000 -0.079 0.000 1.341 308 I HN 0.439 nan 8.210 nan 0.000 0.455 309 Y N 3.533 123.896 120.300 0.105 0.000 2.499 309 Y HA 0.821 5.371 4.550 0.000 0.000 0.347 309 Y C 0.490 176.453 175.900 0.104 0.000 0.987 309 Y CA -0.814 57.348 58.100 0.103 0.000 1.044 309 Y CB 2.377 40.879 38.460 0.069 0.000 1.245 309 Y HN 0.589 nan 8.280 nan 0.000 0.461 310 G N -0.335 108.598 108.800 0.220 0.000 2.649 310 G HA2 0.605 4.565 3.960 0.000 0.000 0.290 310 G HA3 0.605 4.565 3.960 0.000 0.000 0.290 310 G C -0.495 174.467 174.900 0.104 0.000 1.426 310 G CA -0.310 44.880 45.100 0.149 0.000 0.794 310 G HN 1.210 nan 8.290 nan 0.000 0.483 311 G N -1.459 107.385 108.800 0.073 0.000 2.757 311 G HA2 0.508 4.468 3.960 0.000 0.000 0.638 311 G HA3 0.508 4.468 3.960 0.000 0.000 0.638 311 G C -0.154 174.776 174.900 0.050 0.000 1.344 311 G CA 0.321 45.451 45.100 0.049 0.000 0.855 311 G HN 2.413 nan 8.290 nan 0.000 0.537 312 A N 0.858 123.699 122.820 0.036 0.000 2.599 312 A HA 0.782 5.102 4.320 0.000 0.000 0.281 312 A C -1.705 175.894 177.584 0.025 0.000 1.137 312 A CA -0.324 51.731 52.037 0.031 0.000 0.767 312 A CB 1.066 20.081 19.000 0.025 0.000 1.266 312 A HN 1.180 nan 8.150 nan 0.000 0.420 313 P HA 0.375 nan 4.420 nan 0.000 0.265 313 P C 0.350 177.681 177.300 0.051 0.000 1.193 313 P CA 0.119 63.240 63.100 0.035 0.000 0.765 313 P CB 0.793 32.512 31.700 0.032 0.000 0.823 314 A N 4.475 127.334 122.820 0.064 0.000 2.531 314 A HA 0.222 4.542 4.320 0.000 0.000 0.236 314 A C 0.542 178.213 177.584 0.144 0.000 1.062 314 A CA 0.215 52.317 52.037 0.108 0.000 0.760 314 A CB -0.041 19.025 19.000 0.109 0.000 0.995 314 A HN 0.572 nan 8.150 nan 0.000 0.501 315 R N 1.649 122.255 120.500 0.177 0.000 2.799 315 R HA 0.441 4.781 4.340 0.000 0.000 0.270 315 R C -3.033 173.366 176.300 0.164 0.000 1.010 315 R CA -2.030 54.174 56.100 0.174 0.000 0.916 315 R CB 1.639 31.986 30.300 0.078 0.000 1.228 315 R HN 0.399 nan 8.270 nan 0.000 0.469 316 P HA -0.073 nan 4.420 nan 0.000 0.268 316 P C 0.189 177.428 177.300 -0.101 0.000 1.208 316 P CA 0.190 63.116 63.100 -0.289 0.000 0.777 316 P CB 0.287 31.849 31.700 -0.230 0.000 0.875 317 Y N 2.081 122.244 120.300 -0.229 0.000 2.139 317 Y HA -0.351 4.200 4.550 0.000 0.000 0.282 317 Y C 2.436 178.314 175.900 -0.035 0.000 1.179 317 Y CA 2.112 60.150 58.100 -0.102 0.000 1.161 317 Y CB -0.521 37.863 38.460 -0.126 0.000 0.970 317 Y HN 0.322 nan 8.280 nan 0.000 0.511 318 Q N 0.208 120.026 119.800 0.031 0.000 2.030 318 Q HA -0.223 4.118 4.340 0.000 0.000 0.204 318 Q C 2.079 178.055 176.000 -0.040 0.000 0.986 318 Q CA 2.380 58.185 55.803 0.005 0.000 0.843 318 Q CB -0.154 28.607 28.738 0.038 0.000 0.904 318 Q HN 0.548 nan 8.270 nan 0.000 0.420 319 E N -0.495 119.685 120.200 -0.034 0.000 2.106 319 E HA -0.128 4.222 4.350 0.000 0.000 0.192 319 E C 1.611 178.183 176.600 -0.046 0.000 0.984 319 E CA 0.848 57.232 56.400 -0.026 0.000 0.806 319 E CB -0.108 29.590 29.700 -0.003 0.000 0.750 319 E HN 0.314 nan 8.360 nan 0.000 0.458 320 I N 0.076 120.605 120.570 -0.069 0.000 2.500 320 I HA -0.180 3.990 4.170 0.000 0.000 0.252 320 I C 2.089 178.131 176.117 -0.125 0.000 1.142 320 I CA 1.361 62.614 61.300 -0.078 0.000 1.451 320 I CB -0.210 37.763 38.000 -0.044 0.000 1.093 320 I HN 0.228 nan 8.210 nan 0.000 0.430 321 H N 0.529 119.388 119.070 -0.351 0.000 2.357 321 H HA -0.123 4.433 4.556 0.000 0.000 0.301 321 H C 2.338 177.551 175.328 -0.191 0.000 1.082 321 H CA 1.357 57.184 56.048 -0.369 0.000 1.342 321 H CB 0.152 29.547 29.762 -0.612 0.000 1.389 321 H HN 0.179 nan 8.280 nan 0.000 0.511 322 R N 0.798 121.223 120.500 -0.125 0.000 2.081 322 R HA -0.152 4.188 4.340 0.000 0.000 0.235 322 R C 2.493 178.722 176.300 -0.118 0.000 1.131 322 R CA 1.643 57.674 56.100 -0.116 0.000 0.960 322 R CB -0.237 30.035 30.300 -0.046 0.000 0.856 322 R HN 0.514 nan 8.270 nan 0.000 0.436 323 Q N 0.012 119.755 119.800 -0.095 0.000 2.050 323 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 323 Q C 2.055 178.003 176.000 -0.086 0.000 0.980 323 Q CA 1.829 57.589 55.803 -0.072 0.000 0.840 323 Q CB 0.076 28.784 28.738 -0.050 0.000 0.898 323 Q HN 0.173 nan 8.270 nan 0.000 0.424 324 V N 0.965 120.811 119.914 -0.114 0.000 2.332 324 V HA -0.309 3.811 4.120 0.000 0.000 0.248 324 V C 2.330 178.346 176.094 -0.130 0.000 1.055 324 V CA 1.887 64.119 62.300 -0.115 0.000 1.038 324 V CB -1.071 30.675 31.823 -0.128 0.000 0.651 324 V HN 0.528 nan 8.190 nan 0.000 0.450 325 A N -0.643 122.066 122.820 -0.185 0.000 1.930 325 A HA -0.159 4.161 4.320 0.000 0.000 0.217 325 A C 2.282 179.805 177.584 -0.101 0.000 1.175 325 A CA 1.451 53.389 52.037 -0.166 0.000 0.627 325 A CB -0.331 18.538 19.000 -0.218 0.000 0.815 325 A HN 0.403 nan 8.150 nan 0.000 0.443 326 K N -0.258 120.090 120.400 -0.086 0.000 2.103 326 K HA 0.022 4.342 4.320 0.000 0.000 0.204 326 K C 1.992 178.564 176.600 -0.046 0.000 1.052 326 K CA 1.130 57.383 56.287 -0.057 0.000 0.945 326 K CB -0.897 31.575 32.500 -0.048 0.000 0.722 326 K HN 0.336 nan 8.250 nan 0.000 0.443 327 V N 1.831 121.716 119.914 -0.049 0.000 2.343 327 V HA -0.192 3.928 4.120 0.000 0.000 0.247 327 V C 2.346 178.418 176.094 -0.037 0.000 1.051 327 V CA 1.451 63.728 62.300 -0.038 0.000 1.036 327 V CB -0.391 31.411 31.823 -0.036 0.000 0.654 327 V HN 0.253 nan 8.190 nan 0.000 0.451 328 R N 0.141 120.613 120.500 -0.047 0.000 2.249 328 R HA -0.119 4.222 4.340 0.000 0.000 0.230 328 R C 1.718 177.997 176.300 -0.035 0.000 1.121 328 R CA 1.004 57.079 56.100 -0.042 0.000 0.997 328 R CB -0.665 29.603 30.300 -0.055 0.000 0.867 328 R HN 0.585 nan 8.270 nan 0.000 0.465 329 N N 0.191 118.870 118.700 -0.036 0.000 2.205 329 N HA 0.074 4.814 4.740 0.000 0.000 0.201 329 N C 1.426 176.922 175.510 -0.023 0.000 1.128 329 N CA -0.161 52.871 53.050 -0.030 0.000 0.867 329 N CB 0.479 38.946 38.487 -0.034 0.000 0.996 329 N HN 0.118 nan 8.380 nan 0.000 0.503 330 L N 1.191 122.401 121.223 -0.021 0.000 2.083 330 L HA -0.087 4.253 4.340 0.000 0.000 0.209 330 L C -0.738 176.124 176.870 -0.014 0.000 1.083 330 L CA 1.421 56.251 54.840 -0.017 0.000 0.752 330 L CB -1.371 40.679 42.059 -0.016 0.000 0.899 330 L HN 0.095 nan 8.230 nan 0.000 0.433 331 P HA -0.182 nan 4.420 nan 0.000 0.216 331 P C 1.506 178.800 177.300 -0.011 0.000 1.153 331 P CA 1.187 64.280 63.100 -0.011 0.000 0.848 331 P CB -0.120 31.573 31.700 -0.011 0.000 0.787 332 R N -0.357 120.135 120.500 -0.012 0.000 2.096 332 R HA -0.129 4.211 4.340 0.000 0.000 0.235 332 R C 2.060 178.353 176.300 -0.011 0.000 1.127 332 R CA 1.140 57.233 56.100 -0.012 0.000 0.968 332 R CB -0.931 29.360 30.300 -0.014 0.000 0.861 332 R HN 0.125 nan 8.270 nan 0.000 0.440 333 L N 1.616 122.832 121.223 -0.012 0.000 2.005 333 L HA -0.156 4.185 4.340 0.000 0.000 0.207 333 L C 2.244 179.109 176.870 -0.009 0.000 1.072 333 L CA 2.259 57.092 54.840 -0.011 0.000 0.744 333 L CB -0.465 41.587 42.059 -0.013 0.000 0.895 333 L HN 0.321 nan 8.230 nan 0.000 0.433 334 E N -1.195 119.000 120.200 -0.009 0.000 2.338 334 E HA -0.254 4.096 4.350 0.000 0.000 0.197 334 E C 1.878 178.474 176.600 -0.006 0.000 1.007 334 E CA 1.164 57.560 56.400 -0.007 0.000 0.849 334 E CB -0.426 29.270 29.700 -0.007 0.000 0.774 334 E HN 0.658 nan 8.360 nan 0.000 0.506 335 E N 1.019 121.215 120.200 -0.007 0.000 2.106 335 E HA -0.158 4.192 4.350 0.000 0.000 0.192 335 E C 2.057 178.654 176.600 -0.006 0.000 0.984 335 E CA 0.794 57.190 56.400 -0.006 0.000 0.806 335 E CB 0.124 29.820 29.700 -0.007 0.000 0.750 335 E HN 0.279 nan 8.360 nan 0.000 0.458 336 R N -0.047 120.449 120.500 -0.006 0.000 2.115 336 R HA -0.044 4.296 4.340 0.000 0.000 0.230 336 R C 2.343 178.640 176.300 -0.005 0.000 1.111 336 R CA 0.969 57.066 56.100 -0.005 0.000 0.976 336 R CB -0.108 30.188 30.300 -0.006 0.000 0.870 336 R HN 0.242 nan 8.270 nan 0.000 0.445 337 I N 0.423 120.990 120.570 -0.005 0.000 2.233 337 I HA -0.215 3.955 4.170 0.000 0.000 0.243 337 I C 2.526 178.641 176.117 -0.004 0.000 1.093 337 I CA 1.092 62.390 61.300 -0.004 0.000 1.380 337 I CB -0.341 37.656 38.000 -0.004 0.000 1.067 337 I HN 0.171 nan 8.210 nan 0.000 0.413 338 A N 0.734 123.552 122.820 -0.004 0.000 1.948 338 A HA -0.230 4.090 4.320 0.000 0.000 0.220 338 A C 2.482 180.064 177.584 -0.003 0.000 1.177 338 A CA 2.087 54.122 52.037 -0.003 0.000 0.636 338 A CB -0.808 18.190 19.000 -0.004 0.000 0.815 338 A HN 0.456 nan 8.150 nan 0.000 0.449 339 A N -0.951 121.867 122.820 -0.003 0.000 1.929 339 A HA 0.100 4.420 4.320 0.000 0.000 0.216 339 A C 2.068 179.650 177.584 -0.003 0.000 1.176 339 A CA 1.410 53.445 52.037 -0.003 0.000 0.628 339 A CB -0.428 18.570 19.000 -0.003 0.000 0.816 339 A HN 0.443 nan 8.150 nan 0.000 0.444 340 L N 0.567 121.788 121.223 -0.003 0.000 2.027 340 L HA -0.113 4.228 4.340 0.000 0.000 0.206 340 L C 2.079 178.948 176.870 -0.002 0.000 1.074 340 L CA 2.165 57.003 54.840 -0.003 0.000 0.745 340 L CB -1.385 40.672 42.059 -0.003 0.000 0.898 340 L HN 0.512 nan 8.230 nan 0.000 0.433 341 E N -0.433 119.766 120.200 -0.002 0.000 2.333 341 E HA -0.235 4.115 4.350 0.000 0.000 0.198 341 E C 1.101 177.700 176.600 -0.002 0.000 1.007 341 E CA 0.389 56.788 56.400 -0.002 0.000 0.845 341 E CB -0.021 29.678 29.700 -0.002 0.000 0.766 341 E HN 0.304 nan 8.360 nan 0.000 0.507 342 K N 1.665 122.064 120.400 -0.002 0.000 3.277 342 K HA 0.033 4.353 4.320 0.000 0.000 0.280 342 K C -0.453 176.146 176.600 -0.002 0.000 1.182 342 K CA -0.290 55.996 56.287 -0.002 0.000 1.219 342 K CB -0.421 32.077 32.500 -0.002 0.000 1.373 342 K HN -0.040 nan 8.250 nan 0.000 0.392 343 L N -1.442 119.781 121.223 -0.002 0.000 2.360 343 L HA 0.343 4.683 4.340 0.000 0.000 0.271 343 L C 0.428 177.297 176.870 -0.001 0.000 1.057 343 L CA -0.445 54.394 54.840 -0.001 0.000 0.803 343 L CB 1.227 43.285 42.059 -0.001 0.000 1.207 343 L HN -0.042 nan 8.230 nan 0.000 0.445 344 V N -2.119 117.794 119.914 -0.001 0.000 3.380 344 V HA 0.234 4.354 4.120 0.000 0.000 0.307 344 V C 1.061 177.154 176.094 -0.001 0.000 1.434 344 V CA -0.386 61.913 62.300 -0.001 0.000 1.075 344 V CB -0.700 31.122 31.823 -0.001 0.000 0.954 344 V HN 0.962 nan 8.190 nan 0.000 0.444 345 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 345 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 345 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 345 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 345 Q HN 0.000 nan 8.270 nan 0.000 0.481