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 1nht_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNNVVVLGTQ WGDEGKGKIV DLLTERAKYV VRYQGGHNAG HTLVINGEKT DATA SEQUENCE VLHLIPSGIL RENVTSIIGN GVVLSPAALM KEMKELEDRG IPVRERLLLS DATA SEQUENCE EACPLILDYH VALDNAREKA RGAKAIGTTG RGIGPAYEDK VARRGLRVGD DATA SEQUENCE LFDKETFAEK LKEVMEYHNF QLVNYYKAEA VDYQKVLDDT MAVADILTSM DATA SEQUENCE VVDVSDLLDQ ARQRGDFVMF EGAQGTLLDI DHGTYPYVTS SNTTAGGVAT DATA SEQUENCE GSGLGPRYVD YVLGILKAYS TRVGAGPFPT ELFDETGEFL CKQGNEFGAT DATA SEQUENCE TGRRRRTGWL DTVAVRRAVQ LNSLSGFCLT KLDVLDGLKE VKLCVAYRMP DATA SEQUENCE DGREVTTTPL AADDWKGVEP IYETMPGWSE STFGVKDRSG LPQAALNYIK DATA SEQUENCE RIEELTGVPI DIISTGPDRT ETMILRDPFD A 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 N N -1.899 116.839 118.700 0.063 0.000 2.084 2 N HA -0.187 nan 4.740 nan 0.000 0.190 2 N C -0.391 175.293 175.510 0.291 0.000 1.030 2 N CA 1.919 55.062 53.050 0.156 0.000 0.849 2 N CB 0.510 39.129 38.487 0.219 0.000 1.012 2 N HN 0.129 8.563 8.380 0.090 0.000 0.423 3 N N -1.073 117.775 118.700 0.247 0.000 2.437 3 N HA 0.285 nan 4.740 nan 0.000 0.259 3 N C -2.070 173.567 175.510 0.212 0.000 0.983 3 N CA 0.201 53.440 53.050 0.315 0.000 0.937 3 N CB 1.446 40.160 38.487 0.379 0.000 1.122 3 N HN 0.013 8.974 8.380 0.197 -0.462 0.499 4 V N 5.337 125.336 119.914 0.141 0.000 2.495 4 V HA 0.641 nan 4.120 nan 0.000 0.298 4 V C -1.537 174.656 176.094 0.165 0.000 1.031 4 V CA -0.899 61.381 62.300 -0.034 0.000 0.871 4 V CB 2.462 33.898 31.823 -0.644 0.000 0.988 4 V HN 0.028 8.345 8.190 0.212 0.000 0.432 5 V N 7.635 127.659 119.914 0.183 0.000 2.459 5 V HA 0.670 nan 4.120 nan 0.000 0.295 5 V C -1.517 174.688 176.094 0.184 0.000 1.029 5 V CA -1.274 61.163 62.300 0.228 0.000 0.874 5 V CB 2.027 33.906 31.823 0.093 0.000 0.985 5 V HN 0.756 9.052 8.190 0.177 0.000 0.438 6 V N 7.388 127.437 119.914 0.225 0.000 2.350 6 V HA 0.826 nan 4.120 nan 0.000 0.285 6 V C -1.682 174.528 176.094 0.193 0.000 1.014 6 V CA -0.883 61.519 62.300 0.169 0.000 0.831 6 V CB 0.118 32.017 31.823 0.125 0.000 1.000 6 V HN 0.606 8.982 8.190 0.311 0.000 0.433 7 L N 2.740 124.053 121.223 0.151 0.000 2.277 7 L HA 1.063 nan 4.340 nan 0.000 0.254 7 L C -1.697 175.219 176.870 0.077 0.000 1.044 7 L CA -2.123 52.800 54.840 0.138 0.000 0.842 7 L CB 3.159 45.324 42.059 0.178 0.000 1.422 7 L HN 0.564 8.870 8.230 0.126 0.000 0.422 8 G N -2.429 106.400 108.800 0.047 0.000 2.327 8 G HA2 0.230 nan 3.960 nan 0.000 0.302 8 G HA3 0.230 nan 3.960 nan 0.000 0.302 8 G C -0.119 174.782 174.900 0.003 0.000 1.113 8 G CA -0.713 44.395 45.100 0.013 0.000 0.921 8 G HN 0.239 8.561 8.290 0.054 0.000 0.425 9 T N 1.150 115.709 114.554 0.008 0.000 3.088 9 T HA -0.001 nan 4.350 nan 0.000 0.259 9 T C 0.726 175.344 174.700 -0.137 0.000 1.122 9 T CA 1.322 63.416 62.100 -0.008 0.000 1.095 9 T CB -0.185 68.743 68.868 0.099 0.000 0.930 9 T HN 0.193 8.448 8.240 0.025 0.000 0.508 10 Q N -0.102 119.593 119.800 -0.175 0.000 3.082 10 Q HA 0.270 nan 4.340 nan 0.000 0.210 10 Q C -0.078 175.671 176.000 -0.417 0.000 1.170 10 Q CA -0.007 55.556 55.803 -0.400 0.000 0.320 10 Q CB 2.043 30.696 28.738 -0.143 0.000 5.815 10 Q HN -0.510 7.893 8.270 -0.092 -0.188 0.311 11 W N -1.086 120.166 121.300 -0.080 0.000 2.410 11 W HA 0.189 nan 4.660 nan 0.000 0.400 11 W C -0.399 176.058 176.519 -0.103 0.000 0.777 11 W CA -0.898 56.380 57.345 -0.112 0.000 2.632 11 W CB -0.093 29.240 29.460 -0.211 0.000 1.504 11 W HN 0.378 8.762 8.180 0.340 0.000 0.757 12 G N -0.118 108.729 108.800 0.079 0.000 2.860 12 G HA2 -0.414 nan 3.960 nan 0.000 0.553 12 G HA3 -0.414 nan 3.960 nan 0.000 0.553 12 G C -1.746 173.158 174.900 0.006 0.000 1.439 12 G CA -0.240 44.874 45.100 0.023 0.000 0.879 12 G HN -0.209 8.256 8.290 0.031 -0.156 0.545 13 D N -2.966 117.411 120.400 -0.039 0.000 3.041 13 D HA -0.425 nan 4.640 nan 0.000 0.220 13 D C 0.258 176.525 176.300 -0.055 0.000 1.157 13 D CA 1.647 55.620 54.000 -0.045 0.000 0.876 13 D CB -1.140 39.645 40.800 -0.024 0.000 1.107 13 D HN 0.462 8.794 8.370 -0.063 0.000 0.422 14 E N -2.630 117.534 120.200 -0.059 0.000 2.216 14 E HA -0.135 nan 4.350 nan 0.000 0.192 14 E C 0.539 177.103 176.600 -0.060 0.000 0.988 14 E CA 1.773 58.135 56.400 -0.064 0.000 0.834 14 E CB 0.440 30.115 29.700 -0.041 0.000 0.772 14 E HN 0.271 8.555 8.360 -0.059 0.040 0.479 15 G N -5.273 103.489 108.800 -0.063 0.000 2.244 15 G HA2 -0.264 nan 3.960 nan 0.000 0.163 15 G HA3 -0.264 nan 3.960 nan 0.000 0.163 15 G C 0.361 175.234 174.900 -0.045 0.000 1.064 15 G CA -0.378 44.695 45.100 -0.044 0.000 0.757 15 G HN -0.154 8.063 8.290 -0.087 0.021 0.484 16 K N 1.404 121.740 120.400 -0.107 0.000 2.002 16 K HA -0.336 nan 4.320 nan 0.000 0.209 16 K C 1.589 178.181 176.600 -0.013 0.000 1.048 16 K CA 3.529 59.764 56.287 -0.087 0.000 0.930 16 K CB -0.415 31.966 32.500 -0.200 0.000 0.714 16 K HN 0.318 8.474 8.250 -0.158 0.000 0.438 17 G N -0.877 107.909 108.800 -0.025 0.000 2.586 17 G HA2 -0.385 nan 3.960 nan 0.000 0.218 17 G HA3 -0.385 nan 3.960 nan 0.000 0.218 17 G C 0.941 175.902 174.900 0.101 0.000 1.216 17 G CA 2.005 47.196 45.100 0.152 0.000 0.786 17 G HN 0.177 8.355 8.290 -0.188 0.000 0.583 18 K N 1.982 122.421 120.400 0.065 0.000 2.059 18 K HA -0.316 nan 4.320 nan 0.000 0.212 18 K C 2.288 178.918 176.600 0.050 0.000 1.050 18 K CA 2.965 59.283 56.287 0.052 0.000 0.927 18 K CB -0.239 32.282 32.500 0.034 0.000 0.714 18 K HN -0.398 7.883 8.250 0.051 0.000 0.447 19 I N -1.645 118.950 120.570 0.043 0.000 2.315 19 I HA -0.312 nan 4.170 nan 0.000 0.248 19 I C 2.318 178.470 176.117 0.058 0.000 1.117 19 I CA 2.341 63.666 61.300 0.043 0.000 1.404 19 I CB -1.092 36.928 38.000 0.034 0.000 1.071 19 I HN -0.628 7.603 8.210 0.034 0.000 0.419 20 V N 1.666 121.627 119.914 0.078 0.000 2.261 20 V HA -0.544 nan 4.120 nan 0.000 0.246 20 V C 1.566 177.718 176.094 0.096 0.000 1.047 20 V CA 5.235 67.594 62.300 0.098 0.000 1.015 20 V CB -0.947 30.953 31.823 0.128 0.000 0.642 20 V HN 0.626 8.864 8.190 0.080 0.000 0.446 21 D N -0.308 120.144 120.400 0.087 0.000 2.123 21 D HA -0.331 nan 4.640 nan 0.000 0.196 21 D C 2.260 178.601 176.300 0.068 0.000 0.992 21 D CA 3.705 57.750 54.000 0.074 0.000 0.833 21 D CB 0.342 41.181 40.800 0.066 0.000 0.954 21 D HN -0.384 8.040 8.370 0.091 0.000 0.455 22 L N -0.884 120.376 121.223 0.062 0.000 2.046 22 L HA -0.227 nan 4.340 nan 0.000 0.208 22 L C 2.140 179.056 176.870 0.076 0.000 1.077 22 L CA 2.804 57.678 54.840 0.056 0.000 0.747 22 L CB 0.272 42.356 42.059 0.042 0.000 0.896 22 L HN -0.144 8.122 8.230 0.060 0.000 0.432 23 L N -4.186 117.093 121.223 0.094 0.000 2.341 23 L HA -0.182 nan 4.340 nan 0.000 0.214 23 L C 2.061 179.084 176.870 0.256 0.000 1.115 23 L CA 1.968 56.900 54.840 0.153 0.000 0.820 23 L CB -0.463 41.651 42.059 0.092 0.000 0.944 23 L HN -0.492 7.787 8.230 0.081 0.000 0.452 24 T N -2.386 112.283 114.554 0.192 0.000 2.977 24 T HA -0.341 nan 4.350 nan 0.000 0.271 24 T C 1.604 176.365 174.700 0.101 0.000 1.105 24 T CA 3.291 65.495 62.100 0.173 0.000 1.116 24 T CB -1.129 67.806 68.868 0.111 0.000 0.878 24 T HN 0.342 8.669 8.240 0.145 0.000 0.509 25 E N 2.758 123.011 120.200 0.088 0.000 2.169 25 E HA -0.361 nan 4.350 nan 0.000 0.202 25 E C 1.512 178.121 176.600 0.016 0.000 1.016 25 E CA 2.680 59.106 56.400 0.045 0.000 0.817 25 E CB -0.223 29.508 29.700 0.052 0.000 0.736 25 E HN -0.291 8.087 8.360 0.102 0.043 0.462 26 R N -4.501 116.024 120.500 0.041 0.000 2.334 26 R HA 0.036 nan 4.340 nan 0.000 0.216 26 R C -0.943 175.259 176.300 -0.163 0.000 0.905 26 R CA -0.403 55.675 56.100 -0.036 0.000 1.064 26 R CB 0.888 31.235 30.300 0.079 0.000 1.046 26 R HN -0.805 7.517 8.270 0.118 0.019 0.508 27 A N -1.773 120.982 122.820 -0.107 0.000 2.320 27 A HA 0.345 nan 4.320 nan 0.000 0.334 27 A C -0.339 177.171 177.584 -0.124 0.000 1.147 27 A CA -1.029 50.939 52.037 -0.116 0.000 0.820 27 A CB 1.245 20.279 19.000 0.057 0.000 1.218 27 A HN -0.057 7.891 8.150 -0.016 0.192 0.482 28 K N -0.965 119.341 120.400 -0.158 0.000 2.044 28 K HA 0.131 nan 4.320 nan 0.000 0.204 28 K C 0.501 176.839 176.600 -0.438 0.000 1.045 28 K CA 0.717 56.796 56.287 -0.346 0.000 0.951 28 K CB 1.126 33.352 32.500 -0.456 0.000 0.738 28 K HN 0.227 8.428 8.250 -0.082 0.000 0.443 29 Y N -5.050 115.240 120.300 -0.017 0.000 2.567 29 Y HA 0.501 nan 4.550 nan 0.000 0.333 29 Y C -0.773 175.108 175.900 -0.032 0.000 1.106 29 Y CA -0.546 57.537 58.100 -0.028 0.000 1.157 29 Y CB 2.783 41.212 38.460 -0.051 0.000 1.277 29 Y HN -0.665 7.687 8.280 0.121 0.000 0.490 30 V N 0.451 120.446 119.914 0.135 0.000 2.569 30 V HA 0.484 nan 4.120 nan 0.000 0.301 30 V C -1.979 174.134 176.094 0.031 0.000 1.044 30 V CA -0.203 62.131 62.300 0.056 0.000 0.874 30 V CB 2.342 34.208 31.823 0.070 0.000 1.002 30 V HN 0.122 8.418 8.190 0.176 0.000 0.424 31 V N 7.606 127.493 119.914 -0.045 0.000 2.409 31 V HA 0.616 nan 4.120 nan 0.000 0.291 31 V C -1.180 175.043 176.094 0.215 0.000 1.020 31 V CA -1.941 60.398 62.300 0.066 0.000 0.848 31 V CB 1.655 33.497 31.823 0.033 0.000 0.990 31 V HN 1.225 9.219 8.190 -0.144 0.110 0.430 32 R N 6.785 127.364 120.500 0.132 0.000 2.234 32 R HA 0.428 nan 4.340 nan 0.000 0.324 32 R C 0.112 176.482 176.300 0.116 0.000 1.054 32 R CA -0.408 55.706 56.100 0.025 0.000 0.912 32 R CB 1.235 31.524 30.300 -0.017 0.000 1.030 32 R HN 0.083 8.416 8.270 0.105 0.000 0.455 33 Y N 0.810 121.234 120.300 0.207 0.000 2.467 33 Y HA 0.102 nan 4.550 nan 0.000 0.250 33 Y C -1.660 174.332 175.900 0.154 0.000 1.155 33 Y CA -2.140 56.071 58.100 0.186 0.000 1.249 33 Y CB 0.667 39.243 38.460 0.193 0.000 1.146 33 Y HN -0.181 7.679 8.280 -0.700 0.000 0.524 34 Q N -5.071 114.744 119.800 0.026 0.000 2.756 34 Q HA 0.134 nan 4.340 nan 0.000 0.295 34 Q C -0.547 175.517 176.000 0.107 0.000 0.903 34 Q CA -0.499 55.396 55.803 0.153 0.000 0.768 34 Q CB 2.596 31.465 28.738 0.218 0.000 1.472 34 Q HN -0.784 7.371 8.270 -0.192 0.000 0.416 35 G N -0.533 108.414 108.800 0.246 0.000 2.615 35 G HA2 -0.336 nan 3.960 nan 0.000 0.218 35 G HA3 -0.336 nan 3.960 nan 0.000 0.218 35 G C -2.263 172.720 174.900 0.139 0.000 1.339 35 G CA -0.174 45.047 45.100 0.202 0.000 0.884 35 G HN 0.425 8.984 8.290 0.449 0.000 0.559 36 G N -0.473 108.382 108.800 0.093 0.000 2.894 36 G HA2 0.369 nan 3.960 nan 0.000 0.164 36 G HA3 0.369 nan 3.960 nan 0.000 0.164 36 G C -1.194 173.779 174.900 0.120 0.000 1.180 36 G CA 0.865 46.027 45.100 0.103 0.000 0.997 36 G HN -0.482 8.056 8.290 0.078 -0.202 0.572 37 H N -0.950 118.127 119.070 0.012 0.000 2.568 37 H HA 0.213 nan 4.556 nan 0.000 0.302 37 H C -0.114 175.190 175.328 -0.040 0.000 1.065 37 H CA -0.680 55.383 56.048 0.025 0.000 1.140 37 H CB -0.827 28.981 29.762 0.076 0.000 1.474 37 H HN 0.418 8.850 8.280 0.254 0.000 0.545 38 N N 0.128 118.703 118.700 -0.209 0.000 2.333 38 N HA -0.159 nan 4.740 nan 0.000 0.178 38 N C 0.031 175.448 175.510 -0.155 0.000 1.018 38 N CA 0.563 53.489 53.050 -0.206 0.000 0.882 38 N CB -1.136 37.273 38.487 -0.129 0.000 0.984 38 N HN -0.091 8.126 8.380 -0.125 0.088 0.434 39 A N 0.424 123.207 122.820 -0.062 0.000 2.448 39 A HA -0.069 nan 4.320 nan 0.000 0.239 39 A C -0.999 176.550 177.584 -0.057 0.000 1.080 39 A CA 1.212 53.274 52.037 0.042 0.000 0.779 39 A CB 0.366 19.463 19.000 0.161 0.000 1.026 39 A HN -0.944 7.179 8.150 -0.028 0.010 0.499 40 G N 0.151 109.042 108.800 0.153 0.000 2.564 40 G HA2 0.295 nan 3.960 nan 0.000 0.282 40 G HA3 0.295 nan 3.960 nan 0.000 0.282 40 G C -1.505 173.622 174.900 0.377 0.000 1.469 40 G CA -0.457 44.741 45.100 0.164 0.000 1.185 40 G HN 0.040 8.492 8.290 0.270 0.000 0.585 41 H N 3.164 122.320 119.070 0.144 0.000 2.523 41 H HA 0.240 nan 4.556 nan 0.000 0.345 41 H C -1.027 174.361 175.328 0.100 0.000 1.261 41 H CA -1.856 54.249 56.048 0.095 0.000 1.343 41 H CB 2.781 32.590 29.762 0.078 0.000 1.650 41 H HN 0.862 9.285 8.280 0.428 0.114 0.591 42 T N 1.731 116.400 114.554 0.191 0.000 3.335 42 T HA 0.204 nan 4.350 nan 0.000 0.321 42 T C -1.417 173.343 174.700 0.099 0.000 0.960 42 T CA -0.353 61.826 62.100 0.132 0.000 1.034 42 T CB 0.939 69.875 68.868 0.113 0.000 1.040 42 T HN 0.035 8.373 8.240 0.162 0.000 0.454 43 L N 6.822 128.097 121.223 0.088 0.000 2.322 43 L HA 0.631 nan 4.340 nan 0.000 0.279 43 L C -1.562 175.342 176.870 0.057 0.000 1.036 43 L CA -1.116 53.765 54.840 0.068 0.000 0.807 43 L CB 1.911 44.008 42.059 0.064 0.000 1.226 43 L HN 0.955 9.237 8.230 0.086 0.000 0.433 44 V N 3.129 123.074 119.914 0.051 0.000 2.488 44 V HA 0.480 nan 4.120 nan 0.000 0.293 44 V C -1.764 174.355 176.094 0.042 0.000 1.027 44 V CA -0.606 61.723 62.300 0.048 0.000 0.862 44 V CB 1.636 33.494 31.823 0.057 0.000 1.008 44 V HN 0.479 8.698 8.190 0.049 0.000 0.428 45 I N 6.789 127.381 120.570 0.037 0.000 2.378 45 I HA 0.301 nan 4.170 nan 0.000 0.291 45 I C -0.395 175.741 176.117 0.032 0.000 0.992 45 I CA -1.453 59.866 61.300 0.032 0.000 1.154 45 I CB 2.725 40.741 38.000 0.027 0.000 1.315 45 I HN 0.931 9.162 8.210 0.035 0.000 0.448 46 N N 9.169 127.890 118.700 0.034 0.000 2.701 46 N HA -0.482 nan 4.740 nan 0.000 0.250 46 N C 0.169 175.702 175.510 0.038 0.000 1.046 46 N CA 1.273 54.343 53.050 0.035 0.000 0.733 46 N CB -0.796 37.707 38.487 0.026 0.000 0.973 46 N HN 0.852 9.426 8.380 0.033 -0.173 0.541 47 G N -5.108 103.720 108.800 0.047 0.000 2.179 47 G HA2 -0.571 nan 3.960 nan 0.000 0.260 47 G HA3 -0.571 nan 3.960 nan 0.000 0.260 47 G C -1.216 173.707 174.900 0.038 0.000 0.977 47 G CA 0.080 45.209 45.100 0.049 0.000 0.641 47 G HN 0.077 8.700 8.290 0.052 -0.302 0.533 48 E N 1.909 122.129 120.200 0.033 0.000 2.174 48 E HA 0.160 nan 4.350 nan 0.000 0.282 48 E C -1.744 174.874 176.600 0.029 0.000 0.992 48 E CA -1.244 55.171 56.400 0.026 0.000 0.803 48 E CB 2.071 31.782 29.700 0.019 0.000 1.090 48 E HN 0.268 8.451 8.360 0.033 0.197 0.396 49 K N 6.368 126.784 120.400 0.027 0.000 2.185 49 K HA 0.389 nan 4.320 nan 0.000 0.269 49 K C -0.993 175.620 176.600 0.023 0.000 0.987 49 K CA -0.728 55.578 56.287 0.031 0.000 0.865 49 K CB 1.232 33.753 32.500 0.035 0.000 1.090 49 K HN 0.290 8.554 8.250 0.023 0.000 0.450 50 T N 8.776 123.347 114.554 0.028 0.000 2.841 50 T HA 0.311 nan 4.350 nan 0.000 0.285 50 T C -2.048 172.673 174.700 0.035 0.000 0.991 50 T CA -0.236 61.875 62.100 0.018 0.000 0.966 50 T CB 2.355 71.232 68.868 0.015 0.000 0.962 50 T HN 0.530 8.793 8.240 0.038 0.000 0.438 51 V N 6.573 126.497 119.914 0.017 0.000 2.313 51 V HA 0.389 nan 4.120 nan 0.000 0.278 51 V C -0.997 175.089 176.094 -0.013 0.000 1.017 51 V CA -1.262 61.071 62.300 0.054 0.000 0.823 51 V CB 0.198 32.071 31.823 0.083 0.000 1.010 51 V HN 0.334 8.515 8.190 -0.015 0.000 0.443 52 L N 5.740 127.000 121.223 0.062 0.000 2.375 52 L HA 0.339 nan 4.340 nan 0.000 0.271 52 L C -0.448 176.523 176.870 0.168 0.000 1.107 52 L CA -0.629 54.218 54.840 0.012 0.000 0.806 52 L CB 1.134 43.185 42.059 -0.013 0.000 1.146 52 L HN 0.296 8.598 8.230 0.120 0.000 0.447 53 H N 1.555 120.596 119.070 -0.048 0.000 2.302 53 H HA 0.213 nan 4.556 nan 0.000 0.252 53 H C 1.856 177.145 175.328 -0.065 0.000 1.017 53 H CA 1.481 57.515 56.048 -0.023 0.000 1.404 53 H CB 2.354 32.158 29.762 0.070 0.000 1.394 53 H HN 0.607 9.250 8.280 0.031 -0.345 0.560 54 L N -0.636 120.664 121.223 0.127 0.000 2.416 54 L HA 0.137 nan 4.340 nan 0.000 0.216 54 L C -0.297 176.565 176.870 -0.014 0.000 1.098 54 L CA 0.209 55.080 54.840 0.052 0.000 0.840 54 L CB 1.113 43.217 42.059 0.073 0.000 0.981 54 L HN -0.302 8.500 8.230 0.152 -0.481 0.462 55 I N 0.776 121.330 120.570 -0.027 0.000 2.441 55 I HA -0.037 nan 4.170 nan 0.000 0.287 55 I C -2.255 173.833 176.117 -0.049 0.000 1.049 55 I CA -1.436 59.846 61.300 -0.031 0.000 1.381 55 I CB 0.004 37.988 38.000 -0.027 0.000 1.409 55 I HN -0.855 7.559 8.210 -0.019 -0.215 0.523 56 P HA -0.069 nan 4.420 nan 0.000 0.264 56 P C -0.113 177.188 177.300 0.001 0.000 1.183 56 P CA 0.283 63.376 63.100 -0.013 0.000 0.763 56 P CB 0.435 32.148 31.700 0.022 0.000 0.807 57 S N 4.032 119.747 115.700 0.025 0.000 2.723 57 S HA -0.161 nan 4.470 nan 0.000 0.231 57 S C 0.838 175.474 174.600 0.060 0.000 0.967 57 S CA 2.337 60.572 58.200 0.059 0.000 0.958 57 S CB -0.361 62.919 63.200 0.133 0.000 0.778 57 S HN 0.217 9.024 8.310 0.033 -0.478 0.537 58 G N 0.085 108.914 108.800 0.049 0.000 3.088 58 G HA2 0.169 nan 3.960 nan 0.000 0.217 58 G HA3 0.169 nan 3.960 nan 0.000 0.217 58 G C 0.248 175.162 174.900 0.024 0.000 1.159 58 G CA -0.378 44.749 45.100 0.044 0.000 0.760 58 G HN 0.071 8.291 8.290 0.043 0.096 0.550 59 I N 2.056 122.637 120.570 0.018 0.000 2.423 59 I HA -0.369 nan 4.170 nan 0.000 0.254 59 I C -0.172 175.947 176.117 0.003 0.000 1.151 59 I CA 1.597 62.901 61.300 0.007 0.000 1.421 59 I CB 0.448 38.448 38.000 0.001 0.000 1.079 59 I HN -0.417 7.744 8.210 0.020 0.061 0.431 60 L N -4.525 116.703 121.223 0.009 0.000 2.645 60 L HA -0.105 nan 4.340 nan 0.000 0.235 60 L C -0.205 176.667 176.870 0.002 0.000 1.150 60 L CA -0.434 54.409 54.840 0.006 0.000 0.911 60 L CB -1.480 40.587 42.059 0.013 0.000 1.077 60 L HN -0.470 7.738 8.230 0.017 0.032 0.438 61 R N -0.639 119.860 120.500 -0.001 0.000 2.388 61 R HA 0.264 nan 4.340 nan 0.000 0.314 61 R C 0.039 176.325 176.300 -0.024 0.000 0.959 61 R CA -1.150 54.944 56.100 -0.010 0.000 0.851 61 R CB 1.185 31.483 30.300 -0.004 0.000 1.168 61 R HN -0.585 7.612 8.270 0.000 0.073 0.472 62 E N 8.197 128.380 120.200 -0.027 0.000 2.209 62 E HA -0.360 nan 4.350 nan 0.000 0.196 62 E C -0.124 176.444 176.600 -0.053 0.000 0.993 62 E CA 2.594 58.972 56.400 -0.036 0.000 0.819 62 E CB -0.447 29.234 29.700 -0.031 0.000 0.745 62 E HN 0.811 9.158 8.360 -0.022 0.000 0.477 63 N N -3.947 114.718 118.700 -0.060 0.000 2.383 63 N HA -0.045 nan 4.740 nan 0.000 0.192 63 N C -1.578 173.862 175.510 -0.117 0.000 1.141 63 N CA 0.137 53.136 53.050 -0.087 0.000 0.851 63 N CB -0.083 38.355 38.487 -0.082 0.000 0.976 63 N HN -0.213 8.103 8.380 -0.048 0.035 0.465 64 V N -0.674 119.182 119.914 -0.097 0.000 2.540 64 V HA 0.384 nan 4.120 nan 0.000 0.302 64 V C -0.580 175.450 176.094 -0.108 0.000 1.035 64 V CA -1.005 61.226 62.300 -0.116 0.000 0.873 64 V CB 1.646 33.439 31.823 -0.050 0.000 0.992 64 V HN -0.355 7.630 8.190 -0.069 0.164 0.428 65 T N 9.923 124.375 114.554 -0.169 0.000 2.733 65 T HA 0.273 nan 4.350 nan 0.000 0.294 65 T C -0.752 173.971 174.700 0.038 0.000 0.956 65 T CA -0.883 61.171 62.100 -0.078 0.000 0.987 65 T CB 0.421 69.218 68.868 -0.119 0.000 0.920 65 T HN 1.197 9.147 8.240 -0.295 0.113 0.470 66 S N 7.784 123.510 115.700 0.043 0.000 2.513 66 S HA 0.684 nan 4.470 nan 0.000 0.276 66 S C -1.426 173.224 174.600 0.083 0.000 1.254 66 S CA 0.611 58.847 58.200 0.060 0.000 1.053 66 S CB 0.578 63.797 63.200 0.033 0.000 0.958 66 S HN 0.919 9.243 8.310 0.023 0.000 0.491 67 I N 4.620 125.246 120.570 0.095 0.000 2.569 67 I HA 0.709 nan 4.170 nan 0.000 0.296 67 I C -1.811 174.354 176.117 0.080 0.000 1.028 67 I CA -1.063 60.293 61.300 0.093 0.000 1.082 67 I CB 3.783 41.843 38.000 0.100 0.000 1.264 67 I HN 0.919 9.184 8.210 0.092 0.000 0.429 68 I N 3.262 123.876 120.570 0.074 0.000 2.390 68 I HA 0.653 nan 4.170 nan 0.000 0.283 68 I C -1.217 174.955 176.117 0.091 0.000 1.016 68 I CA -2.170 59.173 61.300 0.073 0.000 1.151 68 I CB 1.364 39.393 38.000 0.048 0.000 1.293 68 I HN 0.033 8.285 8.210 0.070 0.000 0.458 69 G N 5.953 114.831 108.800 0.129 0.000 2.636 69 G HA2 -0.025 nan 3.960 nan 0.000 0.246 69 G HA3 -0.025 nan 3.960 nan 0.000 0.246 69 G C 0.677 175.652 174.900 0.125 0.000 1.216 69 G CA -1.285 43.904 45.100 0.148 0.000 0.854 69 G HN 0.778 9.052 8.290 0.149 0.105 0.572 70 N N 1.832 120.599 118.700 0.113 0.000 2.334 70 N HA -0.388 nan 4.740 nan 0.000 0.187 70 N C 1.769 177.348 175.510 0.114 0.000 1.016 70 N CA 2.697 55.803 53.050 0.093 0.000 0.879 70 N CB -0.342 38.193 38.487 0.080 0.000 0.965 70 N HN 0.535 8.983 8.380 0.115 0.000 0.438 71 G N -0.370 108.525 108.800 0.158 0.000 2.443 71 G HA2 -0.173 nan 3.960 nan 0.000 0.219 71 G HA3 -0.173 nan 3.960 nan 0.000 0.219 71 G C -0.363 174.660 174.900 0.206 0.000 1.131 71 G CA 0.842 46.065 45.100 0.205 0.000 0.775 71 G HN -0.429 7.840 8.290 0.176 0.126 0.547 72 V N 1.975 121.972 119.914 0.137 0.000 2.843 72 V HA 0.034 nan 4.120 nan 0.000 0.305 72 V C 0.544 176.621 176.094 -0.029 0.000 1.065 72 V CA 1.234 63.584 62.300 0.083 0.000 1.116 72 V CB 0.008 31.871 31.823 0.067 0.000 0.968 72 V HN -0.439 7.689 8.190 0.130 0.139 0.487 73 V N 2.809 122.649 119.914 -0.124 0.000 2.334 73 V HA 0.330 nan 4.120 nan 0.000 0.267 73 V C -0.906 175.154 176.094 -0.057 0.000 1.040 73 V CA -1.665 60.498 62.300 -0.229 0.000 0.866 73 V CB -0.922 30.612 31.823 -0.481 0.000 1.019 73 V HN 0.829 8.874 8.190 -0.050 0.115 0.468 74 L N 8.038 129.243 121.223 -0.030 0.000 2.260 74 L HA 0.436 nan 4.340 nan 0.000 0.289 74 L C -1.161 175.711 176.870 0.003 0.000 1.057 74 L CA -1.440 53.402 54.840 0.003 0.000 0.811 74 L CB 1.232 43.296 42.059 0.008 0.000 1.184 74 L HN 0.960 9.066 8.230 -0.042 0.098 0.429 75 S N 8.122 123.807 115.700 -0.025 0.000 2.399 75 S HA 0.373 nan 4.470 nan 0.000 0.301 75 S C -1.164 173.374 174.600 -0.102 0.000 1.093 75 S CA -3.955 54.200 58.200 -0.076 0.000 1.077 75 S CB 0.018 63.069 63.200 -0.248 0.000 0.980 75 S HN 0.446 8.739 8.310 -0.027 0.000 0.494 76 P HA -0.294 nan 4.420 nan 0.000 0.216 76 P C 0.185 177.441 177.300 -0.073 0.000 1.157 76 P CA 2.915 65.985 63.100 -0.050 0.000 0.880 76 P CB -0.014 31.671 31.700 -0.025 0.000 0.791 77 A N -3.595 119.178 122.820 -0.080 0.000 1.849 77 A HA -0.322 nan 4.320 nan 0.000 0.217 77 A C 1.797 179.309 177.584 -0.120 0.000 1.202 77 A CA 3.063 55.050 52.037 -0.084 0.000 0.629 77 A CB -1.036 17.922 19.000 -0.070 0.000 0.834 77 A HN 0.106 8.212 8.150 -0.068 0.003 0.447 78 A N -1.634 121.055 122.820 -0.217 0.000 1.940 78 A HA -0.269 nan 4.320 nan 0.000 0.219 78 A C 1.939 179.422 177.584 -0.169 0.000 1.176 78 A CA 2.707 54.586 52.037 -0.263 0.000 0.631 78 A CB -0.698 17.895 19.000 -0.678 0.000 0.814 78 A HN -0.684 7.301 8.150 -0.275 0.000 0.446 79 L N -0.476 120.658 121.223 -0.149 0.000 1.970 79 L HA -0.342 nan 4.340 nan 0.000 0.212 79 L C 1.895 178.723 176.870 -0.070 0.000 1.071 79 L CA 3.082 57.868 54.840 -0.089 0.000 0.751 79 L CB -0.502 41.518 42.059 -0.066 0.000 0.889 79 L HN 0.171 8.298 8.230 -0.172 0.000 0.432 80 M N -2.169 117.391 119.600 -0.066 0.000 2.082 80 M HA -0.496 nan 4.480 nan 0.000 0.258 80 M C 2.359 178.628 176.300 -0.052 0.000 1.069 80 M CA 2.216 57.484 55.300 -0.053 0.000 1.102 80 M CB -1.735 30.836 32.600 -0.049 0.000 1.336 80 M HN -0.173 8.074 8.290 -0.072 0.000 0.404 81 K N -0.376 119.988 120.400 -0.059 0.000 2.032 81 K HA -0.425 nan 4.320 nan 0.000 0.209 81 K C 2.382 178.948 176.600 -0.057 0.000 1.048 81 K CA 3.626 59.881 56.287 -0.053 0.000 0.927 81 K CB -0.211 32.257 32.500 -0.053 0.000 0.712 81 K HN 0.016 8.226 8.250 -0.068 0.000 0.441 82 E N -0.919 119.241 120.200 -0.067 0.000 2.107 82 E HA -0.316 nan 4.350 nan 0.000 0.191 82 E C 2.292 178.859 176.600 -0.055 0.000 0.982 82 E CA 2.610 58.967 56.400 -0.072 0.000 0.809 82 E CB 0.047 29.702 29.700 -0.076 0.000 0.756 82 E HN -0.154 8.161 8.360 -0.074 0.000 0.459 83 M N 0.958 120.530 119.600 -0.048 0.000 2.073 83 M HA -0.480 nan 4.480 nan 0.000 0.258 83 M C 1.337 177.616 176.300 -0.035 0.000 1.070 83 M CA 4.229 59.506 55.300 -0.038 0.000 1.103 83 M CB 0.144 32.723 32.600 -0.036 0.000 1.321 83 M HN 0.540 8.688 8.290 -0.052 0.111 0.405 84 K N -1.517 118.861 120.400 -0.036 0.000 2.063 84 K HA -0.420 nan 4.320 nan 0.000 0.208 84 K C 2.029 178.611 176.600 -0.031 0.000 1.048 84 K CA 3.701 59.969 56.287 -0.031 0.000 0.928 84 K CB -0.212 32.270 32.500 -0.030 0.000 0.713 84 K HN 0.086 8.312 8.250 -0.039 0.000 0.442 85 E N -1.156 119.022 120.200 -0.037 0.000 2.153 85 E HA -0.299 nan 4.350 nan 0.000 0.194 85 E C 2.934 179.515 176.600 -0.033 0.000 0.988 85 E CA 2.783 59.161 56.400 -0.036 0.000 0.811 85 E CB -0.177 29.494 29.700 -0.048 0.000 0.746 85 E HN -0.636 7.699 8.360 -0.041 0.000 0.466 86 L N -1.333 119.870 121.223 -0.034 0.000 2.131 86 L HA -0.278 nan 4.340 nan 0.000 0.206 86 L C 2.081 178.938 176.870 -0.022 0.000 1.087 86 L CA 2.798 57.622 54.840 -0.027 0.000 0.767 86 L CB -0.144 41.898 42.059 -0.028 0.000 0.917 86 L HN -0.231 7.883 8.230 -0.038 0.093 0.441 87 E N 0.750 120.936 120.200 -0.023 0.000 2.077 87 E HA -0.393 nan 4.350 nan 0.000 0.193 87 E C 2.768 179.357 176.600 -0.018 0.000 0.989 87 E CA 3.637 60.025 56.400 -0.020 0.000 0.800 87 E CB -0.232 29.456 29.700 -0.021 0.000 0.746 87 E HN 0.292 8.637 8.360 -0.026 0.000 0.452 88 D N -0.486 119.902 120.400 -0.019 0.000 2.265 88 D HA -0.195 nan 4.640 nan 0.000 0.208 88 D C 0.802 177.093 176.300 -0.015 0.000 0.977 88 D CA 2.492 56.482 54.000 -0.017 0.000 0.871 88 D CB -0.309 40.480 40.800 -0.018 0.000 0.925 88 D HN 0.194 8.442 8.370 -0.022 0.109 0.485 89 R N -3.372 117.119 120.500 -0.015 0.000 2.515 89 R HA 0.147 nan 4.340 nan 0.000 0.294 89 R C 0.605 176.899 176.300 -0.011 0.000 1.021 89 R CA -0.832 55.261 56.100 -0.012 0.000 1.081 89 R CB -0.922 29.372 30.300 -0.012 0.000 1.263 89 R HN -0.799 7.306 8.270 -0.017 0.155 0.557 90 G N -0.047 108.746 108.800 -0.012 0.000 2.162 90 G HA2 -0.419 nan 3.960 nan 0.000 0.260 90 G HA3 -0.419 nan 3.960 nan 0.000 0.260 90 G C -0.598 174.295 174.900 -0.012 0.000 0.976 90 G CA 0.737 45.830 45.100 -0.011 0.000 0.655 90 G HN 0.299 8.408 8.290 -0.013 0.173 0.533 91 I N 2.264 122.827 120.570 -0.013 0.000 2.291 91 I HA 0.231 nan 4.170 nan 0.000 0.290 91 I C -1.494 174.615 176.117 -0.014 0.000 1.050 91 I CA -3.229 58.063 61.300 -0.013 0.000 1.245 91 I CB 1.310 39.303 38.000 -0.012 0.000 1.405 91 I HN -0.430 7.731 8.210 -0.014 0.040 0.478 92 P HA 0.087 nan 4.420 nan 0.000 0.241 92 P C 0.370 177.661 177.300 -0.015 0.000 1.760 92 P CA -0.401 62.690 63.100 -0.015 0.000 1.081 92 P CB -1.624 30.067 31.700 -0.015 0.000 1.975 93 V N 4.945 124.850 119.914 -0.015 0.000 2.218 93 V HA -0.623 nan 4.120 nan 0.000 0.251 93 V C 1.744 177.832 176.094 -0.011 0.000 1.057 93 V CA 4.405 66.697 62.300 -0.014 0.000 1.022 93 V CB -0.696 31.116 31.823 -0.018 0.000 0.645 93 V HN 0.445 8.574 8.190 -0.017 0.051 0.451 94 R N -2.178 118.314 120.500 -0.014 0.000 2.185 94 R HA -0.383 nan 4.340 nan 0.000 0.247 94 R C 2.183 178.479 176.300 -0.008 0.000 1.159 94 R CA 3.002 59.095 56.100 -0.012 0.000 0.988 94 R CB -0.233 30.057 30.300 -0.016 0.000 0.871 94 R HN -0.516 7.955 8.270 -0.016 -0.212 0.458 95 E N -4.200 115.994 120.200 -0.010 0.000 2.158 95 E HA -0.149 nan 4.350 nan 0.000 0.191 95 E C 0.560 177.155 176.600 -0.009 0.000 0.982 95 E CA 1.928 58.322 56.400 -0.010 0.000 0.823 95 E CB 0.654 30.346 29.700 -0.014 0.000 0.766 95 E HN -0.372 7.828 8.360 -0.012 0.153 0.468 96 R N -6.133 114.362 120.500 -0.008 0.000 2.437 96 R HA 0.253 nan 4.340 nan 0.000 0.257 96 R C -0.991 175.314 176.300 0.007 0.000 0.927 96 R CA -0.999 55.097 56.100 -0.008 0.000 1.078 96 R CB 1.246 31.536 30.300 -0.017 0.000 1.161 96 R HN -0.306 7.849 8.270 -0.008 0.109 0.529 97 L N 0.902 122.132 121.223 0.012 0.000 2.287 97 L HA 0.572 nan 4.340 nan 0.000 0.287 97 L C -2.065 174.826 176.870 0.035 0.000 1.022 97 L CA -0.611 54.243 54.840 0.023 0.000 0.814 97 L CB 2.184 44.251 42.059 0.013 0.000 1.217 97 L HN -0.561 7.672 8.230 0.006 0.000 0.420 98 L N 6.349 127.605 121.223 0.055 0.000 2.322 98 L HA 0.769 nan 4.340 nan 0.000 0.269 98 L C -1.746 175.161 176.870 0.061 0.000 1.012 98 L CA -1.389 53.489 54.840 0.063 0.000 0.815 98 L CB 2.996 45.106 42.059 0.086 0.000 1.295 98 L HN 1.178 9.330 8.230 0.064 0.116 0.438 99 L N -4.450 116.810 121.223 0.062 0.000 2.491 99 L HA 0.810 nan 4.340 nan 0.000 0.254 99 L C -2.284 174.625 176.870 0.065 0.000 1.048 99 L CA -1.341 53.535 54.840 0.061 0.000 0.855 99 L CB 3.292 45.382 42.059 0.052 0.000 1.466 99 L HN 0.693 8.870 8.230 0.064 0.093 0.409 100 S N -1.332 114.405 115.700 0.062 0.000 2.489 100 S HA 0.395 nan 4.470 nan 0.000 0.291 100 S C 1.363 175.991 174.600 0.047 0.000 1.151 100 S CA -2.261 55.971 58.200 0.053 0.000 1.082 100 S CB 1.017 64.251 63.200 0.056 0.000 1.019 100 S HN -0.324 8.023 8.310 0.061 0.000 0.492 101 E N 6.659 126.872 120.200 0.022 0.000 2.418 101 E HA -0.164 nan 4.350 nan 0.000 0.197 101 E C 1.026 177.626 176.600 -0.001 0.000 1.026 101 E CA 2.271 58.667 56.400 -0.007 0.000 0.862 101 E CB -0.508 29.117 29.700 -0.125 0.000 0.799 101 E HN 0.923 9.291 8.360 0.013 0.000 0.518 102 A N -0.977 121.851 122.820 0.013 0.000 2.123 102 A HA 0.030 nan 4.320 nan 0.000 0.214 102 A C -0.188 177.418 177.584 0.037 0.000 1.152 102 A CA 0.272 52.324 52.037 0.024 0.000 0.728 102 A CB -0.023 18.994 19.000 0.029 0.000 0.814 102 A HN -0.342 7.769 8.150 0.019 0.051 0.464 103 C N 1.704 121.028 119.300 0.040 0.000 2.523 103 C HA -0.089 nan 4.460 nan 0.000 0.406 103 C C -1.831 173.174 174.990 0.026 0.000 1.449 103 C CA -0.405 58.632 59.018 0.032 0.000 1.588 103 C CB -1.697 26.064 27.740 0.035 0.000 2.514 103 C HN -0.590 7.519 8.230 0.042 0.146 0.606 104 P HA 0.393 nan 4.420 nan 0.000 0.274 104 P C -1.765 175.540 177.300 0.009 0.000 1.237 104 P CA 0.053 63.151 63.100 -0.004 0.000 0.793 104 P CB 0.440 32.085 31.700 -0.092 0.000 0.977 105 L N 0.036 121.307 121.223 0.079 0.000 2.295 105 L HA 0.478 nan 4.340 nan 0.000 0.285 105 L C -0.333 176.627 176.870 0.149 0.000 1.035 105 L CA -1.161 53.744 54.840 0.109 0.000 0.806 105 L CB 1.239 43.406 42.059 0.180 0.000 1.214 105 L HN 0.604 8.811 8.230 0.124 0.097 0.426 106 I N 3.392 124.026 120.570 0.108 0.000 2.315 106 I HA 0.122 nan 4.170 nan 0.000 0.291 106 I C -1.212 174.980 176.117 0.125 0.000 1.006 106 I CA -0.374 61.059 61.300 0.223 0.000 1.265 106 I CB 0.177 38.252 38.000 0.125 0.000 1.387 106 I HN 0.665 8.784 8.210 0.062 0.128 0.475 107 L N 4.250 125.439 121.223 -0.058 0.000 2.279 107 L HA 0.280 nan 4.340 nan 0.000 0.262 107 L C 0.596 177.182 176.870 -0.474 0.000 1.019 107 L CA -1.893 52.737 54.840 -0.350 0.000 0.823 107 L CB 2.082 43.838 42.059 -0.506 0.000 1.358 107 L HN 0.239 8.558 8.230 0.148 0.000 0.432 108 D N 0.974 121.213 120.400 -0.268 0.000 2.170 108 D HA -0.431 nan 4.640 nan 0.000 0.193 108 D C 1.657 177.875 176.300 -0.136 0.000 1.004 108 D CA 3.965 57.886 54.000 -0.132 0.000 0.860 108 D CB -0.059 40.731 40.800 -0.015 0.000 0.931 108 D HN 0.730 8.998 8.370 -0.169 0.000 0.448 109 Y N -4.710 115.527 120.300 -0.106 0.000 2.352 109 Y HA -0.239 nan 4.550 nan 0.000 0.292 109 Y C 1.789 177.593 175.900 -0.160 0.000 1.136 109 Y CA 1.535 59.558 58.100 -0.128 0.000 1.227 109 Y CB -1.277 37.116 38.460 -0.110 0.000 0.991 109 Y HN -0.226 7.785 8.280 -0.423 0.015 0.545 110 H N 0.444 119.343 119.070 -0.286 0.000 2.352 110 H HA -0.353 nan 4.556 nan 0.000 0.299 110 H C 2.366 177.643 175.328 -0.085 0.000 1.097 110 H CA 4.150 60.102 56.048 -0.160 0.000 1.311 110 H CB -0.312 29.333 29.762 -0.196 0.000 1.377 110 H HN -0.098 7.466 8.280 -0.982 0.126 0.504 111 V N -0.830 119.101 119.914 0.028 0.000 2.427 111 V HA -0.387 nan 4.120 nan 0.000 0.248 111 V C 1.746 177.839 176.094 -0.002 0.000 1.051 111 V CA 3.546 65.856 62.300 0.017 0.000 1.048 111 V CB -1.079 30.755 31.823 0.018 0.000 0.666 111 V HN -0.535 7.642 8.190 -0.021 0.000 0.456 112 A N -0.401 122.421 122.820 0.003 0.000 1.883 112 A HA -0.361 nan 4.320 nan 0.000 0.217 112 A C 1.938 179.489 177.584 -0.055 0.000 1.186 112 A CA 3.399 55.433 52.037 -0.005 0.000 0.624 112 A CB -0.865 18.160 19.000 0.043 0.000 0.822 112 A HN -0.381 7.696 8.150 0.006 0.076 0.444 113 L N -1.979 119.220 121.223 -0.040 0.000 1.955 113 L HA -0.561 nan 4.340 nan 0.000 0.213 113 L C 1.944 178.746 176.870 -0.112 0.000 1.072 113 L CA 3.392 58.178 54.840 -0.088 0.000 0.755 113 L CB -0.720 41.329 42.059 -0.017 0.000 0.888 113 L HN 0.468 8.589 8.230 0.003 0.111 0.432 114 D N -1.212 119.164 120.400 -0.041 0.000 2.192 114 D HA -0.483 nan 4.640 nan 0.000 0.189 114 D C 2.444 178.703 176.300 -0.067 0.000 1.007 114 D CA 3.967 57.945 54.000 -0.036 0.000 0.859 114 D CB -0.126 40.666 40.800 -0.014 0.000 0.936 114 D HN -0.104 8.263 8.370 -0.005 0.000 0.447 115 N N -1.162 117.494 118.700 -0.074 0.000 2.104 115 N HA -0.297 nan 4.740 nan 0.000 0.190 115 N C 2.173 177.606 175.510 -0.128 0.000 1.024 115 N CA 2.871 55.875 53.050 -0.076 0.000 0.853 115 N CB -0.614 37.837 38.487 -0.059 0.000 1.008 115 N HN -0.047 8.304 8.380 -0.058 -0.005 0.424 116 A N 1.084 123.754 122.820 -0.251 0.000 1.835 116 A HA -0.249 nan 4.320 nan 0.000 0.215 116 A C 2.134 179.498 177.584 -0.367 0.000 1.199 116 A CA 3.012 54.756 52.037 -0.489 0.000 0.615 116 A CB -0.689 17.651 19.000 -1.100 0.000 0.838 116 A HN -0.134 7.788 8.150 -0.241 0.084 0.444 117 R N -2.073 118.248 120.500 -0.299 0.000 2.112 117 R HA -0.439 nan 4.340 nan 0.000 0.242 117 R C 2.460 178.779 176.300 0.033 0.000 1.137 117 R CA 2.620 58.720 56.100 -0.001 0.000 0.944 117 R CB -1.154 29.165 30.300 0.032 0.000 0.857 117 R HN 0.107 8.165 8.270 -0.353 0.000 0.435 118 E N -0.982 119.211 120.200 -0.011 0.000 2.058 118 E HA -0.262 nan 4.350 nan 0.000 0.194 118 E C 1.715 178.326 176.600 0.019 0.000 0.997 118 E CA 2.759 59.164 56.400 0.008 0.000 0.801 118 E CB -0.352 29.344 29.700 -0.006 0.000 0.746 118 E HN -0.329 8.005 8.360 -0.044 0.000 0.450 119 K N -1.949 118.452 120.400 0.001 0.000 2.057 119 K HA -0.249 nan 4.320 nan 0.000 0.207 119 K C 2.553 179.185 176.600 0.052 0.000 1.049 119 K CA 2.584 58.881 56.287 0.017 0.000 0.931 119 K CB 0.180 32.681 32.500 0.002 0.000 0.714 119 K HN -0.536 7.623 8.250 -0.034 0.071 0.440 120 A N 0.009 122.889 122.820 0.100 0.000 1.873 120 A HA -0.247 nan 4.320 nan 0.000 0.218 120 A C 1.999 179.641 177.584 0.097 0.000 1.193 120 A CA 2.810 54.934 52.037 0.145 0.000 0.629 120 A CB -0.804 18.380 19.000 0.307 0.000 0.826 120 A HN 0.394 8.428 8.150 0.091 0.171 0.447 121 R N -3.195 117.360 120.500 0.090 0.000 2.371 121 R HA -0.343 nan 4.340 nan 0.000 0.226 121 R C 1.110 177.445 176.300 0.060 0.000 1.132 121 R CA 1.051 57.194 56.100 0.072 0.000 1.027 121 R CB -0.195 30.144 30.300 0.064 0.000 0.848 121 R HN 0.051 8.380 8.270 0.097 0.000 0.479 122 G N -0.792 108.039 108.800 0.051 0.000 2.693 122 G HA2 -0.503 nan 3.960 nan 0.000 0.354 122 G HA3 -0.503 nan 3.960 nan 0.000 0.354 122 G C 0.307 175.229 174.900 0.037 0.000 1.207 122 G CA 1.857 46.980 45.100 0.038 0.000 0.958 122 G HN 0.224 8.325 8.290 0.052 0.220 0.560 123 A N 2.576 125.418 122.820 0.037 0.000 2.167 123 A HA -0.008 nan 4.320 nan 0.000 0.214 123 A C 0.719 178.331 177.584 0.047 0.000 1.151 123 A CA 1.821 53.878 52.037 0.034 0.000 0.735 123 A CB -0.211 18.805 19.000 0.026 0.000 0.802 123 A HN 0.434 8.605 8.150 0.036 0.000 0.467 124 K N -2.612 117.831 120.400 0.072 0.000 2.681 124 K HA 0.239 nan 4.320 nan 0.000 0.211 124 K C -1.503 175.199 176.600 0.171 0.000 1.075 124 K CA -2.031 54.329 56.287 0.121 0.000 1.141 124 K CB -1.304 31.280 32.500 0.139 0.000 0.896 124 K HN 0.287 8.426 8.250 0.067 0.151 0.470 125 A N -0.568 122.321 122.820 0.115 0.000 2.498 125 A HA -0.065 nan 4.320 nan 0.000 0.239 125 A C 0.258 177.959 177.584 0.194 0.000 1.068 125 A CA 0.259 52.365 52.037 0.114 0.000 0.766 125 A CB 0.118 19.153 19.000 0.059 0.000 1.003 125 A HN -0.391 7.733 8.150 0.076 0.072 0.497 126 I N 0.411 121.089 120.570 0.181 0.000 2.361 126 I HA -0.306 nan 4.170 nan 0.000 0.251 126 I C 0.855 177.051 176.117 0.131 0.000 1.133 126 I CA 1.475 62.924 61.300 0.248 0.000 1.413 126 I CB 0.256 38.301 38.000 0.075 0.000 1.073 126 I HN -0.004 8.445 8.210 0.099 -0.180 0.424 127 G N -1.475 107.359 108.800 0.057 0.000 2.303 127 G HA2 -0.373 nan 3.960 nan 0.000 0.260 127 G HA3 -0.373 nan 3.960 nan 0.000 0.260 127 G C 0.048 174.949 174.900 0.002 0.000 1.106 127 G CA -0.446 44.661 45.100 0.012 0.000 0.900 127 G HN -0.178 8.401 8.290 0.054 -0.256 0.495 128 T N -1.880 112.676 114.554 0.004 0.000 2.748 128 T HA 0.047 nan 4.350 nan 0.000 0.304 128 T C 1.272 175.957 174.700 -0.024 0.000 1.041 128 T CA -0.159 61.934 62.100 -0.011 0.000 1.033 128 T CB 0.851 69.711 68.868 -0.013 0.000 0.995 128 T HN 0.269 8.950 8.240 0.009 -0.435 0.536 129 T N -5.966 108.563 114.554 -0.041 0.000 3.160 129 T HA 0.014 nan 4.350 nan 0.000 0.257 129 T C 1.505 176.169 174.700 -0.059 0.000 1.147 129 T CA 0.039 62.105 62.100 -0.058 0.000 1.064 129 T CB -0.580 68.231 68.868 -0.094 0.000 0.949 129 T HN 0.117 8.333 8.240 -0.041 0.000 0.526 130 G N 1.520 110.292 108.800 -0.047 0.000 2.299 130 G HA2 -0.440 nan 3.960 nan 0.000 0.237 130 G HA3 -0.440 nan 3.960 nan 0.000 0.237 130 G C -0.122 174.753 174.900 -0.041 0.000 1.027 130 G CA 0.447 45.526 45.100 -0.035 0.000 0.619 130 G HN -0.423 7.786 8.290 -0.039 0.058 0.513 131 R N 1.109 121.548 120.500 -0.103 0.000 3.038 131 R HA -0.096 nan 4.340 nan 0.000 0.263 131 R C -0.138 176.133 176.300 -0.047 0.000 1.208 131 R CA -0.477 55.548 56.100 -0.125 0.000 1.116 131 R CB 0.083 30.099 30.300 -0.473 0.000 1.045 131 R HN -0.675 7.424 8.270 -0.133 0.091 0.549 132 G N -2.479 106.318 108.800 -0.006 0.000 4.222 132 G HA2 0.312 nan 3.960 nan 0.000 0.301 132 G HA3 0.312 nan 3.960 nan 0.000 0.301 132 G C 0.524 175.404 174.900 -0.033 0.000 1.171 132 G CA -1.115 43.997 45.100 0.021 0.000 0.937 132 G HN 0.088 8.392 8.290 0.024 0.000 0.557 133 I N 2.356 122.903 120.570 -0.039 0.000 2.113 133 I HA -0.540 nan 4.170 nan 0.000 0.242 133 I C 1.722 177.890 176.117 0.085 0.000 1.064 133 I CA 2.358 63.657 61.300 -0.000 0.000 1.320 133 I CB -1.086 36.941 38.000 0.046 0.000 1.028 133 I HN -0.123 7.973 8.210 -0.053 0.082 0.406 134 G N -1.059 107.792 108.800 0.085 0.000 2.552 134 G HA2 -0.218 nan 3.960 nan 0.000 0.216 134 G HA3 -0.218 nan 3.960 nan 0.000 0.216 134 G C -1.632 173.320 174.900 0.087 0.000 1.240 134 G CA 2.997 48.163 45.100 0.109 0.000 0.796 134 G HN -0.374 8.067 8.290 0.045 -0.125 0.568 135 P HA -0.264 nan 4.420 nan 0.000 0.217 135 P C 1.025 178.268 177.300 -0.095 0.000 1.148 135 P CA 2.546 65.678 63.100 0.053 0.000 0.828 135 P CB -0.443 31.322 31.700 0.108 0.000 0.783 136 A N -2.481 120.111 122.820 -0.379 0.000 1.897 136 A HA -0.197 nan 4.320 nan 0.000 0.215 136 A C 2.185 179.607 177.584 -0.269 0.000 1.181 136 A CA 2.993 54.637 52.037 -0.654 0.000 0.620 136 A CB -0.673 17.910 19.000 -0.694 0.000 0.821 136 A HN -0.013 7.948 8.150 -0.290 0.015 0.443 137 Y N -1.749 118.495 120.300 -0.095 0.000 2.242 137 Y HA -0.441 nan 4.550 nan 0.000 0.291 137 Y C 2.230 178.137 175.900 0.011 0.000 1.137 137 Y CA 3.848 61.935 58.100 -0.022 0.000 1.181 137 Y CB -0.348 38.109 38.460 -0.005 0.000 0.989 137 Y HN -0.058 8.146 8.280 -0.008 0.072 0.527 138 E N -0.367 119.934 120.200 0.169 0.000 2.017 138 E HA -0.464 nan 4.350 nan 0.000 0.193 138 E C 2.503 179.188 176.600 0.143 0.000 0.997 138 E CA 3.372 59.864 56.400 0.152 0.000 0.804 138 E CB -0.417 29.381 29.700 0.163 0.000 0.757 138 E HN 0.114 8.503 8.360 0.155 0.064 0.448 139 D N -0.697 119.798 120.400 0.159 0.000 2.133 139 D HA -0.277 nan 4.640 nan 0.000 0.195 139 D C 2.437 178.804 176.300 0.112 0.000 0.997 139 D CA 2.970 57.079 54.000 0.182 0.000 0.840 139 D CB -0.358 40.632 40.800 0.316 0.000 0.947 139 D HN 0.021 8.479 8.370 0.147 0.000 0.452 140 K N 0.556 121.005 120.400 0.082 0.000 1.977 140 K HA -0.320 nan 4.320 nan 0.000 0.218 140 K C 2.381 179.029 176.600 0.081 0.000 1.051 140 K CA 3.259 59.590 56.287 0.073 0.000 0.953 140 K CB 0.052 32.596 32.500 0.072 0.000 0.727 140 K HN -0.391 7.896 8.250 0.053 -0.005 0.445 141 V N -0.168 119.806 119.914 0.100 0.000 2.568 141 V HA -0.313 nan 4.120 nan 0.000 0.253 141 V C 1.604 177.733 176.094 0.057 0.000 1.072 141 V CA 2.947 65.296 62.300 0.081 0.000 1.084 141 V CB -0.660 31.218 31.823 0.091 0.000 0.676 141 V HN -0.085 8.181 8.190 0.127 0.000 0.469 142 A N -3.936 118.919 122.820 0.060 0.000 2.206 142 A HA -0.069 nan 4.320 nan 0.000 0.211 142 A C -0.182 177.404 177.584 0.003 0.000 1.158 142 A CA 0.613 52.668 52.037 0.030 0.000 0.761 142 A CB 0.003 19.022 19.000 0.032 0.000 0.801 142 A HN 0.260 8.257 8.150 0.081 0.201 0.473 143 R N -5.255 115.257 120.500 0.020 0.000 3.770 143 R HA -0.355 nan 4.340 nan 0.000 0.305 143 R C 0.394 176.688 176.300 -0.010 0.000 1.184 143 R CA 1.498 57.603 56.100 0.009 0.000 0.823 143 R CB -2.568 27.732 30.300 -0.001 0.000 1.285 143 R HN 0.284 8.387 8.270 0.040 0.191 0.499 144 R N -4.456 116.040 120.500 -0.008 0.000 2.521 144 R HA 0.258 nan 4.340 nan 0.000 0.289 144 R C 0.595 176.925 176.300 0.051 0.000 0.936 144 R CA -0.366 55.712 56.100 -0.036 0.000 1.089 144 R CB 0.969 31.177 30.300 -0.154 0.000 1.348 144 R HN -0.154 8.095 8.270 0.018 0.032 0.536 145 G N 0.791 109.654 108.800 0.105 0.000 2.544 145 G HA2 -0.091 nan 3.960 nan 0.000 0.242 145 G HA3 -0.091 nan 3.960 nan 0.000 0.242 145 G C -1.337 173.661 174.900 0.165 0.000 1.247 145 G CA -0.247 44.961 45.100 0.181 0.000 0.840 145 G HN -0.484 7.795 8.290 0.085 0.062 0.578 146 L N 0.497 121.858 121.223 0.230 0.000 2.312 146 L HA 0.290 nan 4.340 nan 0.000 0.281 146 L C -0.841 176.154 176.870 0.208 0.000 1.070 146 L CA -0.794 54.192 54.840 0.244 0.000 0.805 146 L CB 0.519 42.785 42.059 0.344 0.000 1.174 146 L HN 0.241 8.652 8.230 0.302 0.000 0.434 147 R N 2.172 122.780 120.500 0.180 0.000 2.873 147 R HA 0.577 nan 4.340 nan 0.000 0.264 147 R C 1.807 178.182 176.300 0.125 0.000 1.026 147 R CA -1.165 55.008 56.100 0.122 0.000 1.002 147 R CB 2.390 32.737 30.300 0.077 0.000 1.174 147 R HN 0.797 9.646 8.270 0.191 -0.464 0.488 148 V N 1.855 121.824 119.914 0.091 0.000 2.278 148 V HA -0.442 nan 4.120 nan 0.000 0.251 148 V C 1.848 178.022 176.094 0.134 0.000 1.062 148 V CA 4.883 67.242 62.300 0.098 0.000 1.038 148 V CB -0.494 31.382 31.823 0.087 0.000 0.646 148 V HN 0.818 9.053 8.190 0.075 0.000 0.447 149 G N -2.662 106.158 108.800 0.033 0.000 2.450 149 G HA2 -0.374 nan 3.960 nan 0.000 0.220 149 G HA3 -0.374 nan 3.960 nan 0.000 0.220 149 G C 1.015 175.935 174.900 0.033 0.000 1.130 149 G CA 2.090 47.109 45.100 -0.134 0.000 0.760 149 G HN 0.600 8.797 8.290 0.014 0.101 0.557 150 D N 2.174 122.645 120.400 0.119 0.000 2.182 150 D HA -0.247 nan 4.640 nan 0.000 0.201 150 D C 1.284 177.707 176.300 0.204 0.000 0.986 150 D CA 2.767 56.891 54.000 0.206 0.000 0.847 150 D CB -0.370 40.625 40.800 0.325 0.000 0.942 150 D HN -0.386 7.925 8.370 0.116 0.128 0.467 151 L N -2.871 118.403 121.223 0.085 0.000 2.349 151 L HA -0.372 nan 4.340 nan 0.000 0.220 151 L C 0.896 177.781 176.870 0.023 0.000 1.130 151 L CA 1.586 56.323 54.840 -0.170 0.000 0.791 151 L CB -0.175 41.765 42.059 -0.197 0.000 0.918 151 L HN -0.536 7.638 8.230 0.121 0.129 0.444 152 F N -2.612 117.297 119.950 -0.069 0.000 1.983 152 F HA -0.332 nan 4.527 nan 0.000 0.298 152 F C 0.955 176.751 175.800 -0.006 0.000 1.323 152 F CA 1.834 59.815 58.000 -0.032 0.000 1.169 152 F CB -0.191 38.804 39.000 -0.007 0.000 0.950 152 F HN -0.694 7.859 8.300 0.693 0.162 0.507 153 D N -1.311 119.235 120.400 0.243 0.000 2.503 153 D HA -0.226 nan 4.640 nan 0.000 0.280 153 D C 1.088 177.486 176.300 0.163 0.000 1.405 153 D CA 1.034 55.128 54.000 0.156 0.000 1.049 153 D CB -0.435 40.449 40.800 0.138 0.000 1.127 153 D HN 0.054 8.597 8.370 0.290 0.000 0.551 154 K N 5.113 125.585 120.400 0.120 0.000 2.288 154 K HA -0.281 nan 4.320 nan 0.000 0.201 154 K C 2.129 178.853 176.600 0.208 0.000 1.048 154 K CA 2.883 59.262 56.287 0.154 0.000 0.956 154 K CB 0.027 32.567 32.500 0.067 0.000 0.746 154 K HN -0.038 8.261 8.250 0.081 0.000 0.461 155 E N -0.619 119.669 120.200 0.147 0.000 2.047 155 E HA -0.271 nan 4.350 nan 0.000 0.191 155 E C 2.538 179.225 176.600 0.145 0.000 0.987 155 E CA 3.257 59.735 56.400 0.131 0.000 0.799 155 E CB -0.303 29.451 29.700 0.090 0.000 0.752 155 E HN -0.249 8.284 8.360 0.121 -0.100 0.449 156 T N -1.617 113.023 114.554 0.144 0.000 2.821 156 T HA -0.216 nan 4.350 nan 0.000 0.267 156 T C 1.440 176.241 174.700 0.168 0.000 1.046 156 T CA 3.393 65.569 62.100 0.127 0.000 1.139 156 T CB -0.553 68.380 68.868 0.109 0.000 0.871 156 T HN -0.106 8.573 8.240 0.140 -0.355 0.454 157 F N 3.170 123.172 119.950 0.087 0.000 2.120 157 F HA -0.520 nan 4.527 nan 0.000 0.300 157 F C 0.365 176.243 175.800 0.129 0.000 1.095 157 F CA 2.799 60.861 58.000 0.103 0.000 1.249 157 F CB -0.120 38.943 39.000 0.105 0.000 0.995 157 F HN -0.427 8.082 8.300 0.348 0.000 0.480 158 A N -3.377 119.528 122.820 0.142 0.000 2.015 158 A HA -0.293 nan 4.320 nan 0.000 0.219 158 A C 2.068 179.683 177.584 0.052 0.000 1.163 158 A CA 3.125 55.235 52.037 0.121 0.000 0.646 158 A CB -1.040 18.103 19.000 0.239 0.000 0.806 158 A HN -0.224 8.105 8.150 0.297 -0.001 0.448 159 E N -0.736 119.472 120.200 0.013 0.000 2.016 159 E HA -0.347 nan 4.350 nan 0.000 0.190 159 E C 2.307 178.848 176.600 -0.099 0.000 0.985 159 E CA 2.948 59.321 56.400 -0.045 0.000 0.802 159 E CB -0.232 29.459 29.700 -0.015 0.000 0.762 159 E HN -0.421 7.824 8.360 0.053 0.146 0.448 160 K N -0.033 120.317 120.400 -0.082 0.000 2.015 160 K HA -0.386 nan 4.320 nan 0.000 0.216 160 K C 2.542 179.047 176.600 -0.159 0.000 1.052 160 K CA 3.287 59.512 56.287 -0.102 0.000 0.937 160 K CB -0.187 32.278 32.500 -0.059 0.000 0.719 160 K HN -0.149 8.077 8.250 -0.040 0.000 0.446 161 L N -1.532 119.542 121.223 -0.248 0.000 1.989 161 L HA -0.404 nan 4.340 nan 0.000 0.211 161 L C 1.123 177.923 176.870 -0.116 0.000 1.071 161 L CA 3.636 58.371 54.840 -0.175 0.000 0.749 161 L CB -0.302 41.607 42.059 -0.249 0.000 0.890 161 L HN 0.404 8.309 8.230 -0.363 0.107 0.431 162 K N -1.346 118.889 120.400 -0.275 0.000 2.059 162 K HA -0.503 nan 4.320 nan 0.000 0.212 162 K C 2.001 178.396 176.600 -0.342 0.000 1.050 162 K CA 3.075 58.942 56.287 -0.700 0.000 0.927 162 K CB -0.625 31.342 32.500 -0.889 0.000 0.714 162 K HN -0.670 7.467 8.250 -0.188 0.000 0.447 163 E N -0.951 119.106 120.200 -0.239 0.000 2.017 163 E HA -0.351 nan 4.350 nan 0.000 0.193 163 E C 2.129 178.632 176.600 -0.163 0.000 0.997 163 E CA 3.277 59.575 56.400 -0.171 0.000 0.804 163 E CB 0.201 29.816 29.700 -0.142 0.000 0.757 163 E HN -0.345 7.880 8.360 -0.230 -0.002 0.448 164 V N 1.103 120.908 119.914 -0.181 0.000 2.343 164 V HA -0.417 nan 4.120 nan 0.000 0.247 164 V C 1.875 177.800 176.094 -0.282 0.000 1.051 164 V CA 4.226 66.385 62.300 -0.235 0.000 1.036 164 V CB -0.360 31.367 31.823 -0.160 0.000 0.654 164 V HN 0.219 8.311 8.190 -0.164 0.000 0.451 165 M N -1.854 117.578 119.600 -0.280 0.000 2.213 165 M HA -0.502 nan 4.480 nan 0.000 0.263 165 M C 2.047 178.282 176.300 -0.109 0.000 1.062 165 M CA 4.389 59.523 55.300 -0.277 0.000 1.105 165 M CB -0.355 32.175 32.600 -0.117 0.000 1.385 165 M HN 0.693 8.734 8.290 -0.220 0.117 0.417 166 E N 0.237 120.381 120.200 -0.093 0.000 2.051 166 E HA -0.402 nan 4.350 nan 0.000 0.192 166 E C 1.846 178.468 176.600 0.038 0.000 0.991 166 E CA 3.210 59.593 56.400 -0.028 0.000 0.799 166 E CB -0.058 29.607 29.700 -0.059 0.000 0.748 166 E HN -0.202 8.064 8.360 -0.140 0.010 0.449 167 Y N -0.026 120.186 120.300 -0.147 0.000 2.053 167 Y HA -0.550 nan 4.550 nan 0.000 0.277 167 Y C 2.321 178.197 175.900 -0.039 0.000 1.159 167 Y CA 3.964 61.969 58.100 -0.158 0.000 1.125 167 Y CB 0.029 38.298 38.460 -0.319 0.000 0.969 167 Y HN -0.485 7.816 8.280 0.036 0.000 0.492 168 H N -3.322 115.768 119.070 0.033 0.000 2.491 168 H HA -0.332 nan 4.556 nan 0.000 0.290 168 H C 2.889 178.224 175.328 0.012 0.000 1.050 168 H CA 2.976 59.013 56.048 -0.017 0.000 1.309 168 H CB -0.144 29.611 29.762 -0.013 0.000 1.392 168 H HN -0.175 8.079 8.280 -0.043 0.000 0.554 169 N N 0.173 118.951 118.700 0.130 0.000 2.207 169 N HA -0.211 nan 4.740 nan 0.000 0.182 169 N C 1.442 177.015 175.510 0.104 0.000 1.020 169 N CA 2.933 56.047 53.050 0.106 0.000 0.858 169 N CB -0.218 38.313 38.487 0.073 0.000 0.991 169 N HN -0.401 8.006 8.380 0.091 0.027 0.427 170 F N 1.564 121.497 119.950 -0.028 0.000 2.043 170 F HA -0.504 nan 4.527 nan 0.000 0.297 170 F C 0.925 176.720 175.800 -0.008 0.000 1.121 170 F CA 4.263 62.240 58.000 -0.039 0.000 1.199 170 F CB 0.018 38.962 39.000 -0.092 0.000 0.968 170 F HN -0.171 8.254 8.300 0.208 0.000 0.478 171 Q N -1.636 118.325 119.800 0.268 0.000 2.002 171 Q HA -0.441 nan 4.340 nan 0.000 0.204 171 Q C 2.488 178.673 176.000 0.308 0.000 0.988 171 Q CA 2.951 58.903 55.803 0.249 0.000 0.843 171 Q CB -0.652 28.188 28.738 0.169 0.000 0.908 171 Q HN -0.635 7.755 8.270 0.200 0.000 0.420 172 L N -0.646 120.755 121.223 0.295 0.000 2.021 172 L HA -0.529 nan 4.340 nan 0.000 0.215 172 L C 2.317 179.289 176.870 0.169 0.000 1.074 172 L CA 3.108 58.113 54.840 0.274 0.000 0.760 172 L CB -0.239 41.913 42.059 0.154 0.000 0.889 172 L HN -0.477 7.897 8.230 0.239 0.000 0.433 173 V N -1.112 118.836 119.914 0.056 0.000 2.249 173 V HA -0.434 nan 4.120 nan 0.000 0.239 173 V C 2.381 178.424 176.094 -0.085 0.000 1.038 173 V CA 4.492 66.773 62.300 -0.032 0.000 1.005 173 V CB -0.573 31.196 31.823 -0.090 0.000 0.646 173 V HN 0.701 8.808 8.190 0.046 0.111 0.455 174 N N -1.129 117.436 118.700 -0.224 0.000 2.084 174 N HA -0.294 nan 4.740 nan 0.000 0.190 174 N C 1.817 177.293 175.510 -0.056 0.000 1.030 174 N CA 3.330 56.228 53.050 -0.253 0.000 0.849 174 N CB 0.040 38.140 38.487 -0.644 0.000 1.012 174 N HN 0.139 8.229 8.380 -0.317 0.099 0.423 175 Y N 1.773 121.999 120.300 -0.125 0.000 2.170 175 Y HA -0.297 nan 4.550 nan 0.000 0.280 175 Y C 1.338 177.142 175.900 -0.159 0.000 1.097 175 Y CA 3.280 61.284 58.100 -0.159 0.000 1.087 175 Y CB 0.512 38.831 38.460 -0.234 0.000 1.016 175 Y HN -0.272 7.976 8.280 0.116 0.102 0.485 176 Y N -6.253 113.992 120.300 -0.092 0.000 2.616 176 Y HA -0.239 nan 4.550 nan 0.000 0.296 176 Y C -0.509 175.322 175.900 -0.116 0.000 1.154 176 Y CA 1.682 59.671 58.100 -0.184 0.000 1.325 176 Y CB -0.072 38.371 38.460 -0.029 0.000 1.007 176 Y HN -0.600 7.822 8.280 0.237 0.000 0.542 177 K N -5.658 114.768 120.400 0.044 0.000 3.069 177 K HA -0.391 nan 4.320 nan 0.000 0.267 177 K C -0.902 175.717 176.600 0.031 0.000 1.082 177 K CA 0.337 56.628 56.287 0.006 0.000 0.782 177 K CB -2.320 30.160 32.500 -0.032 0.000 1.230 177 K HN -0.627 7.599 8.250 0.043 0.050 0.488 178 A N -1.737 121.125 122.820 0.070 0.000 2.269 178 A HA 0.194 nan 4.320 nan 0.000 0.319 178 A C -1.959 175.645 177.584 0.034 0.000 1.110 178 A CA -1.237 50.828 52.037 0.047 0.000 0.847 178 A CB 1.502 20.530 19.000 0.047 0.000 1.161 178 A HN 0.425 8.505 8.150 0.115 0.138 0.497 179 E N -0.687 119.527 120.200 0.024 0.000 2.259 179 E HA -0.008 nan 4.350 nan 0.000 0.281 179 E C -0.838 175.783 176.600 0.036 0.000 1.037 179 E CA -0.459 55.955 56.400 0.023 0.000 0.854 179 E CB 0.218 29.929 29.700 0.018 0.000 1.051 179 E HN -0.062 8.310 8.360 0.019 0.000 0.409 180 A N 3.625 126.467 122.820 0.037 0.000 2.429 180 A HA 0.011 nan 4.320 nan 0.000 0.242 180 A C -0.815 176.807 177.584 0.065 0.000 1.088 180 A CA 0.042 52.112 52.037 0.055 0.000 0.784 180 A CB 0.871 19.900 19.000 0.048 0.000 1.038 180 A HN 0.270 8.436 8.150 0.026 0.000 0.501 181 V N 0.023 119.991 119.914 0.090 0.000 2.427 181 V HA 0.020 nan 4.120 nan 0.000 0.286 181 V C -0.606 175.555 176.094 0.112 0.000 1.034 181 V CA -0.557 61.806 62.300 0.105 0.000 0.893 181 V CB 0.938 32.856 31.823 0.158 0.000 0.982 181 V HN 0.357 9.039 8.190 0.097 -0.433 0.452 182 D N 5.632 126.088 120.400 0.093 0.000 2.383 182 D HA -0.017 nan 4.640 nan 0.000 0.252 182 D C 0.361 176.734 176.300 0.121 0.000 1.166 182 D CA 0.391 54.451 54.000 0.100 0.000 0.879 182 D CB 2.115 42.954 40.800 0.065 0.000 1.164 182 D HN 0.073 8.488 8.370 0.075 0.000 0.462 183 Y N 7.828 128.151 120.300 0.039 0.000 2.165 183 Y HA -0.482 nan 4.550 nan 0.000 0.286 183 Y C 1.321 177.247 175.900 0.044 0.000 1.155 183 Y CA 3.675 61.796 58.100 0.034 0.000 1.164 183 Y CB 0.218 38.681 38.460 0.005 0.000 0.978 183 Y HN 0.477 8.912 8.280 0.257 0.000 0.513 184 Q N -1.159 118.512 119.800 -0.215 0.000 2.030 184 Q HA -0.422 nan 4.340 nan 0.000 0.204 184 Q C 2.069 177.958 176.000 -0.186 0.000 0.986 184 Q CA 3.775 59.413 55.803 -0.275 0.000 0.843 184 Q CB -0.665 28.028 28.738 -0.074 0.000 0.904 184 Q HN 0.011 8.623 8.270 0.035 -0.321 0.420 185 K N -1.309 119.042 120.400 -0.081 0.000 2.097 185 K HA -0.286 nan 4.320 nan 0.000 0.206 185 K C 2.215 178.792 176.600 -0.040 0.000 1.049 185 K CA 3.040 59.301 56.287 -0.043 0.000 0.933 185 K CB -0.447 32.049 32.500 -0.007 0.000 0.717 185 K HN -0.275 7.949 8.250 -0.044 0.000 0.442 186 V N 0.385 120.276 119.914 -0.038 0.000 2.270 186 V HA -0.341 nan 4.120 nan 0.000 0.245 186 V C 2.333 178.428 176.094 0.002 0.000 1.043 186 V CA 4.194 66.502 62.300 0.014 0.000 1.014 186 V CB -0.731 31.155 31.823 0.106 0.000 0.645 186 V HN -0.486 7.676 8.190 -0.040 0.004 0.447 187 L N -0.328 120.816 121.223 -0.133 0.000 2.013 187 L HA -0.485 nan 4.340 nan 0.000 0.212 187 L C 1.475 178.348 176.870 0.004 0.000 1.073 187 L CA 3.650 58.440 54.840 -0.084 0.000 0.753 187 L CB -0.628 41.186 42.059 -0.407 0.000 0.890 187 L HN 0.257 8.309 8.230 -0.297 0.000 0.432 188 D N -0.862 119.506 120.400 -0.054 0.000 2.078 188 D HA -0.356 nan 4.640 nan 0.000 0.193 188 D C 2.330 178.625 176.300 -0.007 0.000 0.990 188 D CA 3.707 57.692 54.000 -0.026 0.000 0.827 188 D CB -0.913 39.864 40.800 -0.037 0.000 0.975 188 D HN 0.199 8.504 8.370 -0.109 0.000 0.451 189 D N -0.361 120.036 120.400 -0.006 0.000 2.133 189 D HA -0.285 nan 4.640 nan 0.000 0.195 189 D C 2.686 178.987 176.300 0.002 0.000 0.997 189 D CA 3.053 57.051 54.000 -0.003 0.000 0.840 189 D CB -0.343 40.456 40.800 -0.001 0.000 0.947 189 D HN -0.134 8.229 8.370 -0.012 0.000 0.452 190 T N 2.027 116.601 114.554 0.033 0.000 2.701 190 T HA -0.207 nan 4.350 nan 0.000 0.263 190 T C 2.560 177.241 174.700 -0.031 0.000 1.040 190 T CA 3.961 66.080 62.100 0.032 0.000 1.147 190 T CB -0.112 68.856 68.868 0.167 0.000 0.865 190 T HN -0.173 8.095 8.240 0.054 0.004 0.426 191 M N 0.890 120.487 119.600 -0.006 0.000 2.213 191 M HA -0.294 nan 4.480 nan 0.000 0.263 191 M C 1.850 178.120 176.300 -0.051 0.000 1.062 191 M CA 2.252 57.526 55.300 -0.043 0.000 1.105 191 M CB -0.968 31.635 32.600 0.004 0.000 1.385 191 M HN 0.181 8.394 8.290 0.049 0.107 0.417 192 A N -3.169 119.630 122.820 -0.035 0.000 2.019 192 A HA -0.055 nan 4.320 nan 0.000 0.219 192 A C 1.277 178.832 177.584 -0.049 0.000 1.164 192 A CA 2.448 54.463 52.037 -0.037 0.000 0.644 192 A CB 0.027 19.010 19.000 -0.028 0.000 0.805 192 A HN 0.101 8.229 8.150 -0.022 0.009 0.449 193 V N -9.010 110.870 119.914 -0.058 0.000 3.477 193 V HA 0.431 nan 4.120 nan 0.000 0.297 193 V C 0.743 176.784 176.094 -0.088 0.000 1.433 193 V CA -0.885 61.376 62.300 -0.064 0.000 1.052 193 V CB -0.413 31.378 31.823 -0.053 0.000 0.895 193 V HN -0.495 7.527 8.190 -0.057 0.133 0.438 194 A N 2.842 125.594 122.820 -0.115 0.000 1.859 194 A HA -0.438 nan 4.320 nan 0.000 0.218 194 A C 1.183 178.671 177.584 -0.159 0.000 1.209 194 A CA 3.894 55.834 52.037 -0.161 0.000 0.639 194 A CB -0.956 17.920 19.000 -0.206 0.000 0.835 194 A HN -0.186 7.779 8.150 -0.106 0.121 0.450 195 D N -1.841 118.468 120.400 -0.152 0.000 2.149 195 D HA -0.351 nan 4.640 nan 0.000 0.194 195 D C 2.405 178.632 176.300 -0.121 0.000 1.001 195 D CA 3.423 57.331 54.000 -0.154 0.000 0.849 195 D CB -0.792 39.935 40.800 -0.120 0.000 0.939 195 D HN 0.264 8.553 8.370 -0.135 0.000 0.449 196 I N -0.260 120.256 120.570 -0.090 0.000 2.091 196 I HA -0.493 nan 4.170 nan 0.000 0.239 196 I C 2.018 178.098 176.117 -0.062 0.000 1.061 196 I CA 3.243 64.503 61.300 -0.066 0.000 1.317 196 I CB -0.103 37.864 38.000 -0.054 0.000 1.031 196 I HN -0.937 7.210 8.210 -0.088 0.010 0.401 197 L N -2.782 118.402 121.223 -0.065 0.000 1.956 197 L HA -0.516 nan 4.340 nan 0.000 0.216 197 L C 2.673 179.527 176.870 -0.027 0.000 1.073 197 L CA 3.391 58.207 54.840 -0.039 0.000 0.762 197 L CB -0.510 41.525 42.059 -0.040 0.000 0.889 197 L HN -0.437 7.748 8.230 -0.075 0.000 0.433 198 T N -1.062 113.439 114.554 -0.088 0.000 2.848 198 T HA -0.338 nan 4.350 nan 0.000 0.269 198 T C 2.766 177.422 174.700 -0.074 0.000 1.081 198 T CA 3.943 65.963 62.100 -0.134 0.000 1.125 198 T CB -0.634 67.848 68.868 -0.644 0.000 0.848 198 T HN 0.056 8.216 8.240 -0.133 0.000 0.503 199 S N 3.311 118.965 115.700 -0.077 0.000 2.382 199 S HA -0.165 nan 4.470 nan 0.000 0.228 199 S C 1.176 175.780 174.600 0.007 0.000 1.027 199 S CA 3.208 61.384 58.200 -0.040 0.000 0.991 199 S CB -0.011 63.161 63.200 -0.046 0.000 0.823 199 S HN -0.222 7.897 8.310 -0.094 0.134 0.469 200 M N -0.869 118.742 119.600 0.018 0.000 2.561 200 M HA -0.012 nan 4.480 nan 0.000 0.238 200 M C -1.055 175.284 176.300 0.065 0.000 1.131 200 M CA 0.275 55.596 55.300 0.036 0.000 1.046 200 M CB 0.878 33.493 32.600 0.026 0.000 1.532 200 M HN -0.269 7.896 8.290 0.009 0.131 0.497 201 V N 0.541 120.515 119.914 0.099 0.000 2.694 201 V HA 0.069 nan 4.120 nan 0.000 0.306 201 V C -0.462 175.693 176.094 0.101 0.000 1.054 201 V CA 1.946 64.324 62.300 0.129 0.000 1.161 201 V CB -0.365 31.605 31.823 0.245 0.000 0.916 201 V HN -0.769 7.304 8.190 0.101 0.178 0.490 202 V N 5.653 125.613 119.914 0.077 0.000 3.147 202 V HA 0.345 nan 4.120 nan 0.000 0.306 202 V C -1.665 174.454 176.094 0.041 0.000 1.209 202 V CA -1.605 60.730 62.300 0.059 0.000 1.023 202 V CB 4.817 36.676 31.823 0.060 0.000 1.059 202 V HN 0.878 9.111 8.190 0.073 0.000 0.435 203 D N 5.841 126.258 120.400 0.028 0.000 2.558 203 D HA 0.202 nan 4.640 nan 0.000 0.221 203 D C 0.813 177.122 176.300 0.015 0.000 1.143 203 D CA -0.701 53.309 54.000 0.017 0.000 1.010 203 D CB -1.225 39.581 40.800 0.010 0.000 1.068 203 D HN 0.189 8.577 8.370 0.030 0.000 0.511 204 V N 4.497 124.426 119.914 0.024 0.000 2.278 204 V HA -0.541 nan 4.120 nan 0.000 0.251 204 V C 1.447 177.550 176.094 0.015 0.000 1.062 204 V CA 3.905 66.216 62.300 0.019 0.000 1.038 204 V CB -0.571 31.282 31.823 0.050 0.000 0.646 204 V HN -0.454 7.720 8.190 0.032 0.035 0.447 205 S N -1.114 114.606 115.700 0.034 0.000 2.359 205 S HA -0.460 nan 4.470 nan 0.000 0.222 205 S C 1.684 176.298 174.600 0.023 0.000 1.038 205 S CA 4.064 62.288 58.200 0.040 0.000 1.051 205 S CB -0.513 62.711 63.200 0.041 0.000 0.944 205 S HN 0.085 8.417 8.310 0.037 0.000 0.433 206 D N 1.735 122.142 120.400 0.012 0.000 2.219 206 D HA -0.218 nan 4.640 nan 0.000 0.205 206 D C 1.984 178.273 176.300 -0.018 0.000 0.970 206 D CA 2.724 56.727 54.000 0.004 0.000 0.851 206 D CB 0.224 41.028 40.800 0.007 0.000 0.943 206 D HN -0.625 8.054 8.370 0.014 -0.301 0.488 207 L N 0.655 121.856 121.223 -0.037 0.000 1.994 207 L HA -0.333 nan 4.340 nan 0.000 0.208 207 L C 1.553 178.324 176.870 -0.164 0.000 1.071 207 L CA 3.254 58.038 54.840 -0.094 0.000 0.745 207 L CB 0.062 42.054 42.059 -0.112 0.000 0.892 207 L HN 0.084 8.209 8.230 -0.021 0.093 0.431 208 L N -2.362 118.781 121.223 -0.133 0.000 2.131 208 L HA -0.521 nan 4.340 nan 0.000 0.210 208 L C 2.153 178.995 176.870 -0.046 0.000 1.092 208 L CA 3.337 58.115 54.840 -0.104 0.000 0.759 208 L CB -0.711 41.369 42.059 0.035 0.000 0.903 208 L HN 0.407 8.588 8.230 -0.083 0.000 0.435 209 D N -0.854 119.533 120.400 -0.021 0.000 2.092 209 D HA -0.337 nan 4.640 nan 0.000 0.193 209 D C 2.035 178.302 176.300 -0.055 0.000 0.994 209 D CA 3.707 57.694 54.000 -0.023 0.000 0.828 209 D CB 0.005 40.809 40.800 0.006 0.000 0.963 209 D HN -0.377 7.902 8.370 -0.011 0.085 0.450 210 Q N -1.367 118.408 119.800 -0.042 0.000 2.079 210 Q HA -0.328 nan 4.340 nan 0.000 0.200 210 Q C 2.323 178.310 176.000 -0.022 0.000 0.974 210 Q CA 2.714 58.499 55.803 -0.029 0.000 0.840 210 Q CB -0.462 28.271 28.738 -0.009 0.000 0.898 210 Q HN -0.407 7.841 8.270 -0.037 0.000 0.430 211 A N 0.868 123.662 122.820 -0.044 0.000 1.903 211 A HA -0.437 nan 4.320 nan 0.000 0.219 211 A C 1.888 179.487 177.584 0.025 0.000 1.191 211 A CA 3.292 55.336 52.037 0.012 0.000 0.638 211 A CB -1.049 17.868 19.000 -0.139 0.000 0.823 211 A HN 0.598 8.691 8.150 -0.096 0.000 0.451 212 R N -1.434 119.051 120.500 -0.025 0.000 2.070 212 R HA -0.314 nan 4.340 nan 0.000 0.232 212 R C 2.431 178.685 176.300 -0.077 0.000 1.138 212 R CA 2.717 58.786 56.100 -0.052 0.000 0.936 212 R CB -0.008 30.195 30.300 -0.161 0.000 0.839 212 R HN -0.180 8.068 8.270 -0.052 -0.009 0.429 213 Q N -2.729 117.011 119.800 -0.100 0.000 2.248 213 Q HA -0.289 nan 4.340 nan 0.000 0.208 213 Q C 2.099 178.080 176.000 -0.032 0.000 0.984 213 Q CA 2.615 58.371 55.803 -0.079 0.000 0.875 213 Q CB 0.200 28.899 28.738 -0.065 0.000 0.910 213 Q HN -0.120 8.086 8.270 -0.107 0.000 0.433 214 R N -3.179 117.316 120.500 -0.009 0.000 2.062 214 R HA -0.083 nan 4.340 nan 0.000 0.226 214 R C 1.399 177.709 176.300 0.016 0.000 1.125 214 R CA 1.063 57.166 56.100 0.006 0.000 0.966 214 R CB 0.906 31.216 30.300 0.018 0.000 0.861 214 R HN 0.118 8.369 8.270 -0.007 0.014 0.433 215 G N -3.917 104.908 108.800 0.041 0.000 2.200 215 G HA2 -0.248 nan 3.960 nan 0.000 0.145 215 G HA3 -0.248 nan 3.960 nan 0.000 0.145 215 G C -0.695 174.285 174.900 0.133 0.000 1.021 215 G CA -0.516 44.633 45.100 0.083 0.000 0.720 215 G HN -0.367 7.950 8.290 0.044 0.000 0.494 216 D N 1.437 121.908 120.400 0.118 0.000 2.455 216 D HA -0.078 nan 4.640 nan 0.000 0.241 216 D C -0.681 175.802 176.300 0.304 0.000 1.138 216 D CA 1.181 55.262 54.000 0.135 0.000 0.877 216 D CB 0.543 41.462 40.800 0.199 0.000 1.187 216 D HN -0.263 8.169 8.370 0.103 0.000 0.451 217 F N 1.866 121.764 119.950 -0.085 0.000 2.471 217 F HA 0.028 nan 4.527 nan 0.000 0.365 217 F C -0.462 175.342 175.800 0.007 0.000 1.095 217 F CA -1.078 56.799 58.000 -0.204 0.000 1.174 217 F CB -0.123 38.335 39.000 -0.903 0.000 1.105 217 F HN 0.157 8.459 8.300 0.002 0.000 0.535 218 V N 5.463 125.617 119.914 0.400 0.000 2.815 218 V HA 0.688 nan 4.120 nan 0.000 0.314 218 V C -2.018 174.241 176.094 0.276 0.000 1.064 218 V CA -1.847 60.605 62.300 0.253 0.000 0.952 218 V CB 3.419 35.290 31.823 0.080 0.000 1.020 218 V HN 0.799 9.286 8.190 0.495 0.000 0.439 219 M N 2.979 122.615 119.600 0.060 0.000 2.327 219 M HA 0.630 nan 4.480 nan 0.000 0.298 219 M C -2.153 174.071 176.300 -0.127 0.000 1.065 219 M CA -0.923 54.420 55.300 0.072 0.000 0.916 219 M CB 4.060 36.781 32.600 0.202 0.000 1.630 219 M HN -0.083 8.205 8.290 -0.003 0.000 0.442 220 F N 4.771 124.854 119.950 0.222 0.000 2.408 220 F HA 0.626 nan 4.527 nan 0.000 0.344 220 F C -1.678 174.331 175.800 0.347 0.000 1.112 220 F CA -0.891 57.311 58.000 0.337 0.000 1.096 220 F CB 1.523 40.718 39.000 0.325 0.000 1.129 220 F HN 0.895 9.435 8.300 0.400 0.000 0.486 221 E N 3.935 124.381 120.200 0.411 0.000 2.158 221 E HA 0.671 nan 4.350 nan 0.000 0.271 221 E C -1.052 175.552 176.600 0.006 0.000 0.911 221 E CA -1.868 54.667 56.400 0.226 0.000 0.767 221 E CB 3.570 33.365 29.700 0.159 0.000 1.120 221 E HN 0.688 9.173 8.360 0.386 0.107 0.405 222 G N 3.806 112.647 108.800 0.068 0.000 2.412 222 G HA2 0.376 nan 3.960 nan 0.000 0.318 222 G HA3 0.376 nan 3.960 nan 0.000 0.318 222 G C -2.297 172.609 174.900 0.009 0.000 1.146 222 G CA -1.027 43.999 45.100 -0.123 0.000 0.882 222 G HN 0.508 8.911 8.290 0.188 0.000 0.501 223 A N 0.818 123.629 122.820 -0.016 0.000 2.269 223 A HA 0.401 nan 4.320 nan 0.000 0.327 223 A C -0.599 177.016 177.584 0.052 0.000 1.112 223 A CA -0.906 51.199 52.037 0.112 0.000 0.865 223 A CB 1.459 20.530 19.000 0.118 0.000 1.227 223 A HN 0.003 8.056 8.150 -0.162 0.000 0.498 224 Q N -1.757 118.071 119.800 0.048 0.000 1.063 224 Q HA -0.373 nan 4.340 nan 0.000 0.408 224 Q C -0.225 175.788 176.000 0.021 0.000 1.028 224 Q CA 1.743 57.565 55.803 0.032 0.000 0.480 224 Q CB -0.057 28.707 28.738 0.042 0.000 5.153 224 Q HN 0.548 8.863 8.270 0.075 0.000 0.495 225 G N -4.712 104.102 108.800 0.022 0.000 2.725 225 G HA2 0.411 nan 3.960 nan 0.000 0.288 225 G HA3 0.411 nan 3.960 nan 0.000 0.288 225 G C -0.074 174.812 174.900 -0.024 0.000 1.399 225 G CA -0.938 44.157 45.100 -0.008 0.000 0.859 225 G HN -0.474 7.837 8.290 0.033 0.000 0.479 226 T N 4.616 119.135 114.554 -0.059 0.000 2.597 226 T HA -0.404 nan 4.350 nan 0.000 0.267 226 T C 2.432 177.100 174.700 -0.054 0.000 1.053 226 T CA 5.278 67.348 62.100 -0.051 0.000 1.165 226 T CB -0.130 68.691 68.868 -0.078 0.000 0.863 226 T HN 0.537 8.739 8.240 -0.062 0.000 0.427 227 L N -1.261 119.848 121.223 -0.191 0.000 2.633 227 L HA -0.188 nan 4.340 nan 0.000 0.235 227 L C 0.784 177.669 176.870 0.025 0.000 1.163 227 L CA 1.949 56.708 54.840 -0.134 0.000 0.859 227 L CB -1.135 40.659 42.059 -0.443 0.000 0.973 227 L HN -0.424 7.596 8.230 -0.350 0.000 0.451 228 L N -2.928 118.315 121.223 0.034 0.000 2.693 228 L HA 0.068 nan 4.340 nan 0.000 0.235 228 L C -0.546 176.359 176.870 0.059 0.000 1.127 228 L CA -1.033 53.853 54.840 0.077 0.000 0.914 228 L CB 0.434 42.540 42.059 0.078 0.000 1.193 228 L HN -0.453 7.583 8.230 -0.005 0.191 0.502 229 D N 1.547 121.988 120.400 0.067 0.000 2.472 229 D HA -0.183 nan 4.640 nan 0.000 0.248 229 D C 0.821 177.156 176.300 0.058 0.000 1.174 229 D CA 1.675 55.717 54.000 0.071 0.000 0.883 229 D CB 1.338 42.213 40.800 0.125 0.000 1.149 229 D HN 0.025 8.266 8.370 0.066 0.169 0.488 230 I N 7.578 128.156 120.570 0.014 0.000 2.181 230 I HA -0.493 nan 4.170 nan 0.000 0.247 230 I C 0.296 176.437 176.117 0.040 0.000 1.081 230 I CA 2.318 63.635 61.300 0.028 0.000 1.340 230 I CB 0.314 38.289 38.000 -0.041 0.000 1.036 230 I HN 0.231 8.331 8.210 -0.015 0.101 0.417 231 D N -2.324 118.031 120.400 -0.075 0.000 2.165 231 D HA -0.057 nan 4.640 nan 0.000 0.213 231 D C 1.196 177.330 176.300 -0.277 0.000 0.983 231 D CA 2.790 56.632 54.000 -0.264 0.000 0.881 231 D CB 0.672 41.167 40.800 -0.508 0.000 1.028 231 D HN 0.306 9.011 8.370 -0.061 -0.371 0.457 232 H N -2.597 116.501 119.070 0.047 0.000 2.536 232 H HA 0.176 nan 4.556 nan 0.000 0.276 232 H C 0.714 176.106 175.328 0.107 0.000 1.019 232 H CA -0.287 55.801 56.048 0.066 0.000 1.159 232 H CB 0.192 29.977 29.762 0.039 0.000 1.373 232 H HN -0.567 7.844 8.280 -0.167 -0.231 0.584 233 G N -0.507 108.404 108.800 0.184 0.000 2.531 233 G HA2 0.233 nan 3.960 nan 0.000 0.313 233 G HA3 0.233 nan 3.960 nan 0.000 0.313 233 G C -0.152 174.879 174.900 0.219 0.000 1.238 233 G CA -0.854 44.354 45.100 0.180 0.000 0.994 233 G HN -0.370 7.940 8.290 0.135 0.061 0.493 234 T N 0.161 114.814 114.554 0.165 0.000 4.729 234 T HA -0.051 nan 4.350 nan 0.000 0.219 234 T C -0.226 174.575 174.700 0.169 0.000 0.849 234 T CA -0.855 61.315 62.100 0.116 0.000 0.968 234 T CB -2.338 66.440 68.868 -0.149 0.000 1.436 234 T HN 0.036 8.355 8.240 0.132 0.000 1.056 235 Y N 5.781 126.117 120.300 0.061 0.000 2.805 235 Y HA -0.251 nan 4.550 nan 0.000 0.337 235 Y C -1.200 174.659 175.900 -0.069 0.000 1.252 235 Y CA 0.040 58.132 58.100 -0.014 0.000 1.515 235 Y CB 0.661 39.118 38.460 -0.005 0.000 1.305 235 Y HN 0.722 9.117 8.280 0.331 0.084 0.600 236 P HA 0.016 nan 4.420 nan 0.000 0.257 236 P C -1.313 175.526 177.300 -0.769 0.000 1.281 236 P CA 0.638 63.019 63.100 -1.198 0.000 0.826 236 P CB -0.015 30.978 31.700 -1.178 0.000 1.237 237 Y N 2.545 122.738 120.300 -0.178 0.000 2.724 237 Y HA -0.064 nan 4.550 nan 0.000 0.354 237 Y C -1.660 174.196 175.900 -0.073 0.000 1.270 237 Y CA 0.231 58.261 58.100 -0.116 0.000 1.902 237 Y CB -2.712 35.691 38.460 -0.095 0.000 1.981 237 Y HN -0.251 7.768 8.280 -0.314 0.073 0.428 238 V N -5.680 114.213 119.914 -0.034 0.000 3.165 238 V HA 0.572 nan 4.120 nan 0.000 0.309 238 V C -1.475 174.609 176.094 -0.018 0.000 1.267 238 V CA -2.892 59.412 62.300 0.007 0.000 1.067 238 V CB 3.616 35.451 31.823 0.020 0.000 1.082 238 V HN -0.258 7.806 8.190 -0.139 0.043 0.451 239 T N -0.111 114.441 114.554 -0.004 0.000 2.934 239 T HA 0.327 nan 4.350 nan 0.000 0.283 239 T C -0.117 174.543 174.700 -0.066 0.000 1.005 239 T CA -2.185 59.903 62.100 -0.019 0.000 1.041 239 T CB 0.692 69.561 68.868 0.002 0.000 1.042 239 T HN 0.305 8.552 8.240 0.012 0.000 0.505 240 S N 3.587 119.228 115.700 -0.097 0.000 2.851 240 S HA 0.139 nan 4.470 nan 0.000 0.227 240 S C -0.648 173.615 174.600 -0.563 0.000 0.958 240 S CA 1.304 59.382 58.200 -0.203 0.000 0.990 240 S CB 0.087 63.258 63.200 -0.049 0.000 0.790 240 S HN 0.368 8.655 8.310 -0.037 0.000 0.509 241 S N -1.913 113.515 115.700 -0.454 0.000 2.651 241 S HA 0.199 nan 4.470 nan 0.000 0.279 241 S C -1.795 172.713 174.600 -0.153 0.000 1.148 241 S CA -1.645 56.271 58.200 -0.474 0.000 0.837 241 S CB 3.117 65.973 63.200 -0.574 0.000 1.138 241 S HN -0.540 7.524 8.310 -0.252 0.095 0.478 242 N N 1.989 120.644 118.700 -0.075 0.000 2.448 242 N HA 0.093 nan 4.740 nan 0.000 0.250 242 N C 0.535 176.097 175.510 0.087 0.000 1.136 242 N CA 0.841 53.903 53.050 0.020 0.000 0.953 242 N CB 0.043 38.551 38.487 0.035 0.000 1.251 242 N HN 0.333 8.657 8.380 -0.094 0.000 0.502 243 T N -1.288 113.317 114.554 0.084 0.000 3.085 243 T HA 0.008 nan 4.350 nan 0.000 0.263 243 T C 1.067 175.852 174.700 0.142 0.000 1.127 243 T CA 0.718 62.894 62.100 0.126 0.000 1.103 243 T CB 0.089 69.004 68.868 0.077 0.000 0.921 243 T HN -0.240 8.067 8.240 0.057 -0.033 0.510 244 T N -1.308 113.306 114.554 0.100 0.000 2.860 244 T HA 0.105 nan 4.350 nan 0.000 0.299 244 T C 1.095 175.804 174.700 0.015 0.000 1.045 244 T CA -1.780 60.351 62.100 0.052 0.000 1.071 244 T CB 1.498 70.387 68.868 0.034 0.000 0.985 244 T HN -0.584 7.978 8.240 0.101 -0.261 0.537 245 A N 1.747 124.539 122.820 -0.046 0.000 2.255 245 A HA -0.292 nan 4.320 nan 0.000 0.218 245 A C 2.123 179.591 177.584 -0.194 0.000 1.175 245 A CA 2.586 54.542 52.037 -0.135 0.000 0.682 245 A CB -0.627 18.290 19.000 -0.138 0.000 0.784 245 A HN 0.827 9.436 8.150 -0.043 -0.485 0.482 246 G N -1.677 107.051 108.800 -0.120 0.000 2.623 246 G HA2 -0.140 nan 3.960 nan 0.000 0.214 246 G HA3 -0.140 nan 3.960 nan 0.000 0.214 246 G C 0.883 175.703 174.900 -0.132 0.000 1.138 246 G CA 0.432 45.459 45.100 -0.121 0.000 0.794 246 G HN -0.584 7.600 8.290 -0.065 0.067 0.535 247 G N -0.122 108.619 108.800 -0.098 0.000 2.559 247 G HA2 -0.194 nan 3.960 nan 0.000 0.216 247 G HA3 -0.194 nan 3.960 nan 0.000 0.216 247 G C 0.789 175.558 174.900 -0.219 0.000 1.126 247 G CA 1.202 46.286 45.100 -0.026 0.000 0.778 247 G HN 0.184 8.413 8.290 -0.058 0.026 0.543 248 V N 2.386 121.929 119.914 -0.618 0.000 2.216 248 V HA -0.406 nan 4.120 nan 0.000 0.242 248 V C 1.954 177.780 176.094 -0.447 0.000 1.042 248 V CA 4.052 65.814 62.300 -0.897 0.000 0.991 248 V CB -0.565 30.647 31.823 -1.019 0.000 0.633 248 V HN -0.763 7.045 8.190 -0.551 0.052 0.449 249 A N -2.142 120.470 122.820 -0.346 0.000 1.873 249 A HA -0.406 nan 4.320 nan 0.000 0.218 249 A C 1.904 179.435 177.584 -0.089 0.000 1.193 249 A CA 3.435 55.357 52.037 -0.193 0.000 0.629 249 A CB -0.799 18.104 19.000 -0.162 0.000 0.826 249 A HN 0.356 8.288 8.150 -0.363 0.000 0.447 250 T N -5.092 109.422 114.554 -0.067 0.000 2.929 250 T HA -0.202 nan 4.350 nan 0.000 0.271 250 T C 1.699 176.430 174.700 0.052 0.000 1.085 250 T CA 3.142 65.241 62.100 -0.003 0.000 1.125 250 T CB -0.275 68.597 68.868 0.007 0.000 0.874 250 T HN -0.359 7.823 8.240 -0.097 0.000 0.494 251 G N -1.185 107.659 108.800 0.074 0.000 3.233 251 G HA2 0.303 nan 3.960 nan 0.000 0.234 251 G HA3 0.303 nan 3.960 nan 0.000 0.234 251 G C -0.076 174.946 174.900 0.204 0.000 1.137 251 G CA -0.017 45.189 45.100 0.175 0.000 0.763 251 G HN 0.140 8.205 8.290 0.014 0.234 0.549 252 S N 0.043 115.831 115.700 0.148 0.000 3.019 252 S HA 0.265 nan 4.470 nan 0.000 0.258 252 S C 1.083 175.758 174.600 0.125 0.000 1.082 252 S CA 0.452 58.768 58.200 0.193 0.000 0.836 252 S CB 2.852 66.248 63.200 0.328 0.000 0.834 252 S HN -0.537 7.765 8.310 0.077 0.054 0.457 253 G N 2.633 111.479 108.800 0.077 0.000 2.192 253 G HA2 -0.246 nan 3.960 nan 0.000 0.193 253 G HA3 -0.246 nan 3.960 nan 0.000 0.193 253 G C -0.966 173.973 174.900 0.065 0.000 0.999 253 G CA -0.145 44.991 45.100 0.060 0.000 0.659 253 G HN 0.079 8.395 8.290 0.045 0.000 0.503 254 L N 1.102 122.372 121.223 0.078 0.000 2.426 254 L HA 0.064 nan 4.340 nan 0.000 0.271 254 L C -0.198 176.706 176.870 0.057 0.000 1.169 254 L CA 0.555 55.465 54.840 0.116 0.000 0.836 254 L CB 0.910 43.067 42.059 0.162 0.000 1.112 254 L HN -0.800 7.427 8.230 0.077 0.049 0.465 255 G N 2.826 111.703 108.800 0.127 0.000 2.340 255 G HA2 0.099 nan 3.960 nan 0.000 0.245 255 G HA3 0.099 nan 3.960 nan 0.000 0.245 255 G C -0.465 174.312 174.900 -0.206 0.000 1.294 255 G CA -1.548 43.502 45.100 -0.083 0.000 0.896 255 G HN 0.001 8.481 8.290 0.316 0.000 0.522 256 P HA -0.281 nan 4.420 nan 0.000 0.217 256 P C 1.595 178.746 177.300 -0.247 0.000 1.151 256 P CA 2.158 65.132 63.100 -0.211 0.000 0.849 256 P CB 0.269 31.865 31.700 -0.173 0.000 0.787 257 R N -3.113 117.163 120.500 -0.373 0.000 2.328 257 R HA -0.147 nan 4.340 nan 0.000 0.207 257 R C 1.151 177.268 176.300 -0.305 0.000 1.056 257 R CA 1.709 57.586 56.100 -0.370 0.000 1.016 257 R CB -0.488 29.544 30.300 -0.445 0.000 0.872 257 R HN 0.299 8.295 8.270 -0.431 0.016 0.471 258 Y N -3.245 117.036 120.300 -0.031 0.000 2.493 258 Y HA 0.019 nan 4.550 nan 0.000 0.275 258 Y C -0.510 175.392 175.900 0.003 0.000 1.183 258 Y CA -0.822 57.279 58.100 0.002 0.000 1.258 258 Y CB -0.868 37.611 38.460 0.031 0.000 1.108 258 Y HN -0.165 7.761 8.280 -0.298 0.175 0.521 259 V N 0.475 120.409 119.914 0.034 0.000 2.488 259 V HA -0.198 nan 4.120 nan 0.000 0.277 259 V C -0.055 176.066 176.094 0.045 0.000 1.046 259 V CA 0.981 63.283 62.300 0.003 0.000 0.986 259 V CB -0.609 31.148 31.823 -0.111 0.000 0.989 259 V HN -0.618 7.485 8.190 -0.046 0.059 0.475 260 D N 6.663 127.119 120.400 0.094 0.000 2.338 260 D HA 0.131 nan 4.640 nan 0.000 0.224 260 D C -1.006 175.352 176.300 0.097 0.000 0.967 260 D CA 2.198 56.254 54.000 0.094 0.000 0.896 260 D CB 1.915 42.786 40.800 0.119 0.000 1.028 260 D HN 0.220 8.667 8.370 0.128 0.000 0.493 261 Y N -2.198 118.070 120.300 -0.053 0.000 2.504 261 Y HA 0.123 nan 4.550 nan 0.000 0.344 261 Y C -2.830 173.016 175.900 -0.090 0.000 1.023 261 Y CA -0.700 57.348 58.100 -0.087 0.000 1.020 261 Y CB 3.610 42.000 38.460 -0.117 0.000 1.282 261 Y HN -0.559 7.821 8.280 0.166 0.000 0.454 262 V N 6.617 126.369 119.914 -0.271 0.000 2.444 262 V HA 0.650 nan 4.120 nan 0.000 0.294 262 V C -2.236 173.773 176.094 -0.141 0.000 1.022 262 V CA -1.344 60.884 62.300 -0.119 0.000 0.850 262 V CB 1.977 33.691 31.823 -0.182 0.000 0.992 262 V HN 0.819 8.576 8.190 -0.722 0.000 0.426 263 L N 7.985 129.295 121.223 0.146 0.000 2.307 263 L HA 0.867 nan 4.340 nan 0.000 0.284 263 L C -1.636 175.301 176.870 0.111 0.000 1.023 263 L CA -1.781 53.187 54.840 0.212 0.000 0.810 263 L CB 3.262 45.483 42.059 0.269 0.000 1.231 263 L HN 1.245 9.453 8.230 0.168 0.123 0.423 264 G N 5.321 114.191 108.800 0.117 0.000 2.343 264 G HA2 0.599 nan 3.960 nan 0.000 0.319 264 G HA3 0.599 nan 3.960 nan 0.000 0.319 264 G C -1.979 173.069 174.900 0.246 0.000 1.126 264 G CA -1.455 43.760 45.100 0.191 0.000 0.889 264 G HN 0.900 9.243 8.290 0.089 0.000 0.457 265 I N 5.317 125.974 120.570 0.145 0.000 2.325 265 I HA 0.583 nan 4.170 nan 0.000 0.291 265 I C -1.443 174.707 176.117 0.054 0.000 1.019 265 I CA -2.286 59.067 61.300 0.089 0.000 1.302 265 I CB -0.237 37.786 38.000 0.039 0.000 1.401 265 I HN 0.893 9.171 8.210 0.113 0.000 0.485 266 L N 9.105 130.333 121.223 0.007 0.000 2.372 266 L HA 0.413 nan 4.340 nan 0.000 0.273 266 L C -1.548 175.275 176.870 -0.079 0.000 0.989 266 L CA -1.131 53.653 54.840 -0.093 0.000 0.841 266 L CB 2.773 44.640 42.059 -0.319 0.000 1.225 266 L HN 0.825 9.069 8.230 0.024 0.000 0.414 267 K N 8.770 129.118 120.400 -0.087 0.000 2.643 267 K HA -0.242 nan 4.320 nan 0.000 0.193 267 K C 0.261 176.782 176.600 -0.133 0.000 1.027 267 K CA 1.166 57.362 56.287 -0.153 0.000 1.033 267 K CB -0.101 32.230 32.500 -0.282 0.000 0.827 267 K HN 0.546 9.107 8.250 -0.075 -0.356 0.500 268 A N -4.461 118.388 122.820 0.048 0.000 4.287 268 A HA -0.332 nan 4.320 nan 0.000 0.258 268 A C -1.249 176.608 177.584 0.456 0.000 0.811 268 A CA 1.926 54.135 52.037 0.286 0.000 1.245 268 A CB -1.563 17.641 19.000 0.339 0.000 1.055 268 A HN 0.137 8.238 8.150 0.017 0.059 0.763 269 Y N -7.186 113.273 120.300 0.265 0.000 2.900 269 Y HA 0.657 nan 4.550 nan 0.000 0.318 269 Y C -2.174 173.895 175.900 0.281 0.000 1.457 269 Y CA -2.372 55.901 58.100 0.288 0.000 1.082 269 Y CB 1.545 40.126 38.460 0.201 0.000 1.419 269 Y HN -0.680 7.403 8.280 -0.119 0.125 0.459 270 S N 0.316 116.337 115.700 0.536 0.000 2.568 270 S HA 0.419 nan 4.470 nan 0.000 0.293 270 S C -1.462 173.380 174.600 0.404 0.000 1.089 270 S CA -1.467 57.021 58.200 0.480 0.000 0.945 270 S CB 3.610 67.300 63.200 0.817 0.000 1.077 270 S HN 0.640 9.236 8.310 0.645 0.101 0.485 271 T N -2.340 112.273 114.554 0.098 0.000 2.900 271 T HA 0.544 nan 4.350 nan 0.000 0.303 271 T C -1.687 172.741 174.700 -0.455 0.000 1.142 271 T CA -1.709 60.341 62.100 -0.085 0.000 1.007 271 T CB 3.180 72.047 68.868 -0.001 0.000 1.156 271 T HN 0.257 8.568 8.240 0.119 0.000 0.490 272 R N 1.125 121.258 120.500 -0.612 0.000 2.626 272 R HA 0.504 nan 4.340 nan 0.000 0.274 272 R C -3.061 172.996 176.300 -0.404 0.000 1.031 272 R CA -0.325 55.335 56.100 -0.734 0.000 0.898 272 R CB 4.896 34.300 30.300 -1.494 0.000 1.222 272 R HN 0.837 8.727 8.270 -0.440 0.116 0.455 273 V N 4.073 123.824 119.914 -0.271 0.000 2.525 273 V HA 0.398 nan 4.120 nan 0.000 0.299 273 V C -1.384 174.620 176.094 -0.150 0.000 1.034 273 V CA -1.201 60.993 62.300 -0.176 0.000 0.863 273 V CB 1.493 33.253 31.823 -0.106 0.000 0.999 273 V HN 0.643 8.689 8.190 -0.240 0.000 0.423 274 G N 5.471 114.186 108.800 -0.142 0.000 2.440 274 G HA2 -0.161 nan 3.960 nan 0.000 0.684 274 G HA3 -0.161 nan 3.960 nan 0.000 0.684 274 G C -1.895 172.903 174.900 -0.170 0.000 1.309 274 G CA -0.821 44.212 45.100 -0.112 0.000 0.931 274 G HN -0.363 7.839 8.290 -0.147 0.000 0.612 275 A N -0.631 122.090 122.820 -0.165 0.000 2.425 275 A HA 0.359 nan 4.320 nan 0.000 0.249 275 A C -1.153 176.139 177.584 -0.487 0.000 1.084 275 A CA 0.416 52.255 52.037 -0.329 0.000 0.781 275 A CB 0.651 19.427 19.000 -0.373 0.000 1.019 275 A HN -0.051 8.046 8.150 -0.088 0.000 0.490 276 G N -1.287 107.183 108.800 -0.549 0.000 2.350 276 G HA2 -0.074 nan 3.960 nan 0.000 0.305 276 G HA3 -0.074 nan 3.960 nan 0.000 0.305 276 G C -3.530 171.194 174.900 -0.293 0.000 1.479 276 G CA -0.748 44.078 45.100 -0.456 0.000 0.949 276 G HN -0.415 7.604 8.290 -0.451 0.000 0.651 277 P HA 0.056 nan 4.420 nan 0.000 0.265 277 P C -1.928 175.310 177.300 -0.103 0.000 1.187 277 P CA 0.697 63.688 63.100 -0.181 0.000 0.766 277 P CB 0.422 31.818 31.700 -0.506 0.000 0.820 278 F N 1.722 121.576 119.950 -0.159 0.000 3.020 278 F HA 0.226 nan 4.527 nan 0.000 0.389 278 F C -2.203 173.614 175.800 0.028 0.000 1.265 278 F CA -3.922 53.965 58.000 -0.189 0.000 1.195 278 F CB -0.449 38.302 39.000 -0.414 0.000 2.250 278 F HN -0.070 8.311 8.300 0.134 0.000 0.627 279 P HA -0.282 nan 4.420 nan 0.000 0.218 279 P C -0.256 177.025 177.300 -0.030 0.000 1.165 279 P CA 2.781 65.931 63.100 0.083 0.000 0.922 279 P CB 0.035 31.785 31.700 0.083 0.000 0.794 280 T N -8.708 105.824 114.554 -0.038 0.000 3.317 280 T HA 0.072 nan 4.350 nan 0.000 0.250 280 T C -0.347 174.054 174.700 -0.497 0.000 1.106 280 T CA -1.326 60.783 62.100 0.014 0.000 0.986 280 T CB -0.918 68.163 68.868 0.355 0.000 1.010 280 T HN 0.199 8.505 8.240 0.109 0.000 0.560 281 E N 1.734 121.325 120.200 -1.014 0.000 2.413 281 E HA -0.006 nan 4.350 nan 0.000 0.263 281 E C -0.708 175.473 176.600 -0.698 0.000 1.015 281 E CA 0.523 56.195 56.400 -1.214 0.000 0.916 281 E CB 0.659 29.759 29.700 -1.001 0.000 0.947 281 E HN -0.364 7.311 8.360 -0.846 0.177 0.440 282 L N 4.647 125.406 121.223 -0.773 0.000 2.331 282 L HA 0.178 nan 4.340 nan 0.000 0.275 282 L C -0.849 175.565 176.870 -0.761 0.000 1.022 282 L CA -0.636 53.859 54.840 -0.575 0.000 0.812 282 L CB 1.480 43.223 42.059 -0.527 0.000 1.257 282 L HN 0.642 8.323 8.230 -0.740 0.106 0.435 283 F N -1.791 118.072 119.950 -0.146 0.000 2.838 283 F HA 0.208 nan 4.527 nan 0.000 0.329 283 F C -0.452 175.294 175.800 -0.091 0.000 1.116 283 F CA -0.552 57.385 58.000 -0.104 0.000 1.155 283 F CB 1.121 40.072 39.000 -0.080 0.000 1.106 283 F HN 0.095 8.473 8.300 0.130 0.000 0.538 284 D N 1.120 121.543 120.400 0.038 0.000 2.564 284 D HA 0.103 nan 4.640 nan 0.000 0.273 284 D C 1.138 177.406 176.300 -0.055 0.000 1.192 284 D CA -1.389 52.609 54.000 -0.003 0.000 1.080 284 D CB 0.501 41.291 40.800 -0.015 0.000 1.160 284 D HN -0.315 8.036 8.370 -0.031 0.000 0.607 285 E N -2.123 118.046 120.200 -0.051 0.000 2.085 285 E HA -0.345 nan 4.350 nan 0.000 0.194 285 E C 2.180 178.734 176.600 -0.077 0.000 0.994 285 E CA 3.856 60.227 56.400 -0.047 0.000 0.801 285 E CB -0.245 29.432 29.700 -0.038 0.000 0.743 285 E HN 0.499 8.835 8.360 -0.040 0.000 0.453 286 T N 1.549 116.008 114.554 -0.158 0.000 2.881 286 T HA -0.173 nan 4.350 nan 0.000 0.270 286 T C 2.044 176.577 174.700 -0.277 0.000 1.068 286 T CA 4.159 66.099 62.100 -0.266 0.000 1.131 286 T CB -0.768 67.870 68.868 -0.383 0.000 0.871 286 T HN 0.157 8.308 8.240 -0.149 0.000 0.479 287 G N 1.434 110.073 108.800 -0.269 0.000 2.394 287 G HA2 -0.267 nan 3.960 nan 0.000 0.215 287 G HA3 -0.267 nan 3.960 nan 0.000 0.215 287 G C 0.765 175.546 174.900 -0.198 0.000 1.165 287 G CA 1.682 46.604 45.100 -0.296 0.000 0.784 287 G HN -0.128 8.062 8.290 -0.223 -0.034 0.535 288 E N 3.821 123.951 120.200 -0.118 0.000 2.031 288 E HA -0.289 nan 4.350 nan 0.000 0.193 288 E C 1.533 178.104 176.600 -0.049 0.000 0.994 288 E CA 2.782 59.136 56.400 -0.076 0.000 0.800 288 E CB 0.028 29.709 29.700 -0.032 0.000 0.752 288 E HN -0.408 7.816 8.360 -0.107 0.072 0.447 289 F N 0.636 120.479 119.950 -0.180 0.000 2.154 289 F HA -0.368 nan 4.527 nan 0.000 0.301 289 F C 1.774 177.436 175.800 -0.231 0.000 1.087 289 F CA 3.512 61.407 58.000 -0.176 0.000 1.274 289 F CB 0.049 38.942 39.000 -0.178 0.000 1.009 289 F HN 0.631 8.874 8.300 0.105 0.120 0.485 290 L N -1.770 119.422 121.223 -0.053 0.000 2.005 290 L HA -0.497 nan 4.340 nan 0.000 0.207 290 L C 1.822 178.503 176.870 -0.316 0.000 1.072 290 L CA 3.090 57.732 54.840 -0.330 0.000 0.744 290 L CB -0.446 41.295 42.059 -0.529 0.000 0.895 290 L HN -0.375 7.742 8.230 -0.033 0.093 0.433 291 C N -1.002 118.159 119.300 -0.231 0.000 2.413 291 C HA -0.460 nan 4.460 nan 0.000 0.277 291 C C 2.033 176.925 174.990 -0.164 0.000 1.228 291 C CA 3.726 62.621 59.018 -0.204 0.000 1.731 291 C CB -1.722 25.863 27.740 -0.259 0.000 2.042 291 C HN -0.294 7.805 8.230 -0.219 0.000 0.468 292 K N 0.275 120.579 120.400 -0.159 0.000 1.987 292 K HA -0.512 nan 4.320 nan 0.000 0.216 292 K C 2.377 178.880 176.600 -0.162 0.000 1.051 292 K CA 3.626 59.843 56.287 -0.116 0.000 0.942 292 K CB -0.311 32.105 32.500 -0.139 0.000 0.722 292 K HN 0.289 8.439 8.250 -0.168 0.000 0.444 293 Q N -0.500 119.087 119.800 -0.354 0.000 2.181 293 Q HA -0.198 nan 4.340 nan 0.000 0.205 293 Q C 1.775 177.685 176.000 -0.151 0.000 0.980 293 Q CA 2.286 57.856 55.803 -0.388 0.000 0.862 293 Q CB 0.078 28.306 28.738 -0.850 0.000 0.905 293 Q HN -0.190 7.679 8.270 -0.494 0.104 0.429 294 G N -3.802 104.947 108.800 -0.084 0.000 3.434 294 G HA2 0.091 nan 3.960 nan 0.000 0.258 294 G HA3 0.091 nan 3.960 nan 0.000 0.258 294 G C -1.436 173.526 174.900 0.104 0.000 1.128 294 G CA -1.244 43.908 45.100 0.086 0.000 0.792 294 G HN -0.119 8.070 8.290 -0.150 0.011 0.539 295 N N -0.085 118.663 118.700 0.080 0.000 2.678 295 N HA -0.510 nan 4.740 nan 0.000 0.268 295 N C -0.921 174.695 175.510 0.177 0.000 1.010 295 N CA 1.329 54.480 53.050 0.169 0.000 0.784 295 N CB -0.226 38.352 38.487 0.151 0.000 0.905 295 N HN -0.275 7.951 8.380 0.029 0.171 0.552 296 E N 0.289 120.509 120.200 0.033 0.000 1.892 296 E HA 0.154 nan 4.350 nan 0.000 0.271 296 E C -1.790 174.614 176.600 -0.326 0.000 1.146 296 E CA -1.045 55.308 56.400 -0.078 0.000 1.096 296 E CB -1.093 28.562 29.700 -0.074 0.000 1.155 296 E HN -0.145 8.089 8.360 -0.028 0.109 0.458 297 F N 1.319 121.278 119.950 0.014 0.000 2.551 297 F HA 0.410 nan 4.527 nan 0.000 0.316 297 F C 0.515 176.320 175.800 0.009 0.000 1.089 297 F CA -1.285 56.717 58.000 0.004 0.000 0.915 297 F CB 3.519 42.523 39.000 0.006 0.000 1.186 297 F HN -0.571 7.826 8.300 0.231 0.042 0.456 298 G N 0.680 109.579 108.800 0.164 0.000 2.340 298 G HA2 -0.066 nan 3.960 nan 0.000 0.245 298 G HA3 -0.066 nan 3.960 nan 0.000 0.245 298 G C -0.691 174.273 174.900 0.106 0.000 1.294 298 G CA -0.167 44.986 45.100 0.090 0.000 0.896 298 G HN 0.742 9.020 8.290 0.166 0.112 0.522 299 A N 3.882 126.756 122.820 0.089 0.000 2.261 299 A HA 0.042 nan 4.320 nan 0.000 0.208 299 A C -0.336 177.322 177.584 0.123 0.000 1.223 299 A CA 1.858 53.974 52.037 0.132 0.000 0.833 299 A CB -0.258 18.835 19.000 0.156 0.000 0.830 299 A HN 0.620 8.809 8.150 0.066 0.000 0.483 300 T N -2.614 111.941 114.554 0.001 0.000 3.177 300 T HA 0.106 nan 4.350 nan 0.000 0.262 300 T C 1.261 175.956 174.700 -0.008 0.000 0.959 300 T CA 2.352 64.382 62.100 -0.116 0.000 0.996 300 T CB 0.476 69.132 68.868 -0.353 0.000 1.185 300 T HN 0.209 8.367 8.240 0.008 0.087 0.486 301 T N 0.936 115.492 114.554 0.004 0.000 3.001 301 T HA 0.246 nan 4.350 nan 0.000 0.251 301 T C 1.293 176.023 174.700 0.050 0.000 1.040 301 T CA 0.523 62.635 62.100 0.021 0.000 0.985 301 T CB 0.056 68.925 68.868 0.001 0.000 1.011 301 T HN -0.044 8.196 8.240 0.000 0.000 0.509 302 G N 1.691 110.537 108.800 0.077 0.000 2.253 302 G HA2 -0.378 nan 3.960 nan 0.000 0.251 302 G HA3 -0.378 nan 3.960 nan 0.000 0.251 302 G C -0.698 174.316 174.900 0.191 0.000 0.998 302 G CA -0.015 45.145 45.100 0.100 0.000 0.621 302 G HN -0.455 7.884 8.290 0.082 0.000 0.524 303 R N 0.517 121.103 120.500 0.142 0.000 2.585 303 R HA -0.135 nan 4.340 nan 0.000 0.275 303 R C -0.159 176.234 176.300 0.154 0.000 1.018 303 R CA 0.092 56.272 56.100 0.133 0.000 1.072 303 R CB 0.368 30.691 30.300 0.038 0.000 0.953 303 R HN -0.111 8.115 8.270 0.089 0.097 0.419 304 R N 3.822 124.383 120.500 0.102 0.000 2.623 304 R HA -0.119 nan 4.340 nan 0.000 0.271 304 R C -0.395 175.743 176.300 -0.271 0.000 1.043 304 R CA 0.846 56.750 56.100 -0.326 0.000 1.083 304 R CB 0.547 30.699 30.300 -0.248 0.000 0.974 304 R HN 0.299 8.663 8.270 0.155 0.000 0.436 305 R N 4.381 124.664 120.500 -0.362 0.000 2.486 305 R HA 0.152 nan 4.340 nan 0.000 0.286 305 R C -0.152 176.019 176.300 -0.215 0.000 0.999 305 R CA -0.744 55.218 56.100 -0.229 0.000 0.993 305 R CB 1.409 31.605 30.300 -0.174 0.000 1.084 305 R HN 0.499 8.432 8.270 -0.562 0.000 0.487 306 R N 3.098 123.483 120.500 -0.191 0.000 2.347 306 R HA 0.063 nan 4.340 nan 0.000 0.304 306 R C -0.598 175.696 176.300 -0.010 0.000 1.072 306 R CA 0.440 56.460 56.100 -0.133 0.000 0.980 306 R CB 0.402 30.641 30.300 -0.102 0.000 0.986 306 R HN 0.919 8.952 8.270 -0.222 0.103 0.448 307 T N -0.563 113.982 114.554 -0.015 0.000 2.925 307 T HA 0.790 nan 4.350 nan 0.000 0.285 307 T C -1.027 173.666 174.700 -0.011 0.000 1.021 307 T CA -2.676 59.461 62.100 0.061 0.000 1.042 307 T CB 2.551 71.354 68.868 -0.108 0.000 1.037 307 T HN 0.210 8.363 8.240 -0.144 0.000 0.481 308 G N 0.423 109.279 108.800 0.093 0.000 2.606 308 G HA2 0.691 nan 3.960 nan 0.000 0.300 308 G HA3 0.691 nan 3.960 nan 0.000 0.300 308 G C -2.507 172.392 174.900 -0.001 0.000 1.360 308 G CA 0.235 45.201 45.100 -0.223 0.000 0.783 308 G HN 0.485 8.881 8.290 0.333 0.094 0.484 309 W N -2.154 119.203 121.300 0.096 0.000 2.129 309 W HA 0.247 nan 4.660 nan 0.000 0.349 309 W C -0.263 176.451 176.519 0.325 0.000 1.279 309 W CA -0.633 56.820 57.345 0.180 0.000 1.306 309 W CB 1.416 30.931 29.460 0.093 0.000 1.140 309 W HN 0.497 8.651 8.180 -0.043 0.000 0.613 310 L N 1.178 122.796 121.223 0.659 0.000 2.418 310 L HA -0.014 nan 4.340 nan 0.000 0.274 310 L C -1.632 175.496 176.870 0.431 0.000 1.135 310 L CA 0.354 55.483 54.840 0.482 0.000 0.870 310 L CB 0.416 42.712 42.059 0.394 0.000 1.154 310 L HN 0.249 8.926 8.230 0.744 0.000 0.462 311 D N 8.208 128.870 120.400 0.437 0.000 2.380 311 D HA 0.139 nan 4.640 nan 0.000 0.230 311 D C 0.227 176.667 176.300 0.233 0.000 1.154 311 D CA -0.255 53.991 54.000 0.409 0.000 0.859 311 D CB 1.512 42.655 40.800 0.571 0.000 1.045 311 D HN -0.238 8.418 8.370 0.476 0.000 0.495 312 T N 7.403 122.050 114.554 0.156 0.000 2.951 312 T HA -0.143 nan 4.350 nan 0.000 0.268 312 T C 1.874 176.572 174.700 -0.003 0.000 1.073 312 T CA 3.830 65.961 62.100 0.052 0.000 1.134 312 T CB -0.001 68.883 68.868 0.026 0.000 0.884 312 T HN 0.404 8.755 8.240 0.185 0.000 0.479 313 V N 1.423 121.306 119.914 -0.051 0.000 2.295 313 V HA -0.371 nan 4.120 nan 0.000 0.246 313 V C 1.539 177.533 176.094 -0.166 0.000 1.049 313 V CA 4.018 66.146 62.300 -0.287 0.000 1.024 313 V CB -1.021 30.223 31.823 -0.965 0.000 0.648 313 V HN -0.064 8.280 8.190 0.045 -0.127 0.447 314 A N -1.456 121.380 122.820 0.026 0.000 1.898 314 A HA -0.243 nan 4.320 nan 0.000 0.216 314 A C 2.090 179.677 177.584 0.005 0.000 1.181 314 A CA 3.297 55.397 52.037 0.104 0.000 0.620 314 A CB -0.579 18.568 19.000 0.245 0.000 0.819 314 A HN -0.017 8.635 8.150 0.140 -0.418 0.442 315 V N -0.750 119.172 119.914 0.012 0.000 2.407 315 V HA -0.452 nan 4.120 nan 0.000 0.248 315 V C 2.209 178.344 176.094 0.068 0.000 1.055 315 V CA 4.240 66.553 62.300 0.022 0.000 1.049 315 V CB -1.040 30.783 31.823 -0.000 0.000 0.662 315 V HN -0.082 8.135 8.190 0.045 0.000 0.455 316 R N -1.732 118.787 120.500 0.032 0.000 2.189 316 R HA -0.309 nan 4.340 nan 0.000 0.223 316 R C 2.115 178.403 176.300 -0.020 0.000 1.092 316 R CA 3.522 59.632 56.100 0.016 0.000 0.989 316 R CB -0.224 30.062 30.300 -0.023 0.000 0.876 316 R HN -0.042 8.232 8.270 0.007 0.000 0.457 317 R N -0.600 119.883 120.500 -0.028 0.000 2.092 317 R HA -0.222 nan 4.340 nan 0.000 0.231 317 R C 1.366 177.640 176.300 -0.043 0.000 1.119 317 R CA 2.737 58.815 56.100 -0.037 0.000 0.970 317 R CB -0.622 29.675 30.300 -0.004 0.000 0.864 317 R HN -0.714 7.419 8.270 -0.027 0.121 0.440 318 A N -0.716 122.092 122.820 -0.021 0.000 1.908 318 A HA -0.278 nan 4.320 nan 0.000 0.218 318 A C 2.100 179.659 177.584 -0.042 0.000 1.181 318 A CA 3.253 55.277 52.037 -0.020 0.000 0.627 318 A CB -0.898 18.118 19.000 0.026 0.000 0.818 318 A HN -0.453 7.601 8.150 -0.010 0.091 0.445 319 V N -0.921 118.977 119.914 -0.027 0.000 2.252 319 V HA -0.570 nan 4.120 nan 0.000 0.249 319 V C 2.433 178.445 176.094 -0.137 0.000 1.056 319 V CA 4.290 66.519 62.300 -0.117 0.000 1.022 319 V CB -1.174 30.593 31.823 -0.093 0.000 0.641 319 V HN 0.022 8.233 8.190 0.035 0.000 0.445 320 Q N -1.033 118.701 119.800 -0.110 0.000 2.083 320 Q HA -0.238 nan 4.340 nan 0.000 0.198 320 Q C 2.937 178.853 176.000 -0.141 0.000 0.969 320 Q CA 2.489 58.220 55.803 -0.120 0.000 0.838 320 Q CB -0.383 28.293 28.738 -0.103 0.000 0.900 320 Q HN -0.691 7.528 8.270 -0.086 0.000 0.436 321 L N 0.163 121.295 121.223 -0.152 0.000 2.046 321 L HA -0.309 nan 4.340 nan 0.000 0.208 321 L C 2.011 178.782 176.870 -0.164 0.000 1.077 321 L CA 2.371 57.092 54.840 -0.199 0.000 0.747 321 L CB -0.134 41.789 42.059 -0.226 0.000 0.896 321 L HN 0.103 8.255 8.230 -0.130 0.000 0.432 322 N N -2.318 116.299 118.700 -0.137 0.000 2.398 322 N HA -0.014 nan 4.740 nan 0.000 0.188 322 N C -0.213 175.201 175.510 -0.160 0.000 1.122 322 N CA 0.327 53.298 53.050 -0.131 0.000 0.866 322 N CB 0.341 38.767 38.487 -0.100 0.000 0.970 322 N HN -0.149 8.155 8.380 -0.127 0.000 0.462 323 S N -4.096 111.501 115.700 -0.171 0.000 3.614 323 S HA -0.514 nan 4.470 nan 0.000 0.360 323 S C -0.229 174.223 174.600 -0.247 0.000 1.023 323 S CA 0.901 58.987 58.200 -0.189 0.000 1.114 323 S CB -2.431 60.668 63.200 -0.168 0.000 0.907 323 S HN -0.445 7.609 8.310 -0.161 0.160 0.470 324 L N -2.319 118.736 121.223 -0.280 0.000 2.535 324 L HA -0.334 nan 4.340 nan 0.000 0.301 324 L C 0.989 177.580 176.870 -0.464 0.000 1.275 324 L CA 1.660 56.267 54.840 -0.387 0.000 0.843 324 L CB 0.303 42.048 42.059 -0.523 0.000 1.094 324 L HN -0.551 7.535 8.230 -0.248 -0.005 0.532 325 S N -1.891 113.427 115.700 -0.636 0.000 2.631 325 S HA 0.263 nan 4.470 nan 0.000 0.246 325 S C -0.655 173.584 174.600 -0.601 0.000 1.068 325 S CA 0.517 58.262 58.200 -0.759 0.000 0.995 325 S CB 2.816 65.141 63.200 -1.459 0.000 0.944 325 S HN 0.791 8.707 8.310 -0.656 0.000 0.529 326 G N 0.641 109.139 108.800 -0.504 0.000 2.576 326 G HA2 0.228 nan 3.960 nan 0.000 0.290 326 G HA3 0.228 nan 3.960 nan 0.000 0.290 326 G C -3.315 171.511 174.900 -0.123 0.000 1.442 326 G CA 0.707 45.700 45.100 -0.179 0.000 0.792 326 G HN -0.672 7.301 8.290 -0.527 0.000 0.491 327 F N -1.766 118.209 119.950 0.041 0.000 2.546 327 F HA 0.896 nan 4.527 nan 0.000 0.320 327 F C -1.783 174.042 175.800 0.042 0.000 1.076 327 F CA -2.386 55.632 58.000 0.029 0.000 0.928 327 F CB 4.662 43.666 39.000 0.007 0.000 1.189 327 F HN 0.143 8.575 8.300 0.219 0.000 0.465 328 C N 4.213 123.666 119.300 0.255 0.000 2.293 328 C HA 0.762 nan 4.460 nan 0.000 0.323 328 C C -1.841 173.199 174.990 0.083 0.000 1.240 328 C CA -2.522 56.576 59.018 0.134 0.000 1.497 328 C CB 0.631 28.428 27.740 0.095 0.000 2.171 328 C HN 0.923 9.327 8.230 0.289 0.000 0.465 329 L N 10.865 132.122 121.223 0.058 0.000 2.283 329 L HA 0.547 nan 4.340 nan 0.000 0.287 329 L C -1.862 175.031 176.870 0.037 0.000 1.073 329 L CA -0.449 54.407 54.840 0.026 0.000 0.822 329 L CB 1.293 43.374 42.059 0.037 0.000 1.186 329 L HN 1.111 9.282 8.230 0.071 0.102 0.436 330 T N 4.080 118.647 114.554 0.021 0.000 2.945 330 T HA 0.374 nan 4.350 nan 0.000 0.286 330 T C -0.549 174.174 174.700 0.038 0.000 1.025 330 T CA -1.747 60.364 62.100 0.018 0.000 1.039 330 T CB 1.736 70.599 68.868 -0.009 0.000 1.068 330 T HN 0.797 8.919 8.240 -0.001 0.117 0.497 331 K N -1.337 119.098 120.400 0.057 0.000 3.160 331 K HA -0.416 nan 4.320 nan 0.000 0.280 331 K C 1.413 178.149 176.600 0.227 0.000 1.154 331 K CA 1.324 57.688 56.287 0.127 0.000 0.822 331 K CB -1.674 30.887 32.500 0.102 0.000 1.239 331 K HN 0.417 8.689 8.250 0.035 0.000 0.489 332 L N -0.214 121.127 121.223 0.197 0.000 2.043 332 L HA -0.428 nan 4.340 nan 0.000 0.212 332 L C 0.499 177.568 176.870 0.332 0.000 1.075 332 L CA 3.826 58.834 54.840 0.279 0.000 0.752 332 L CB -0.201 41.977 42.059 0.198 0.000 0.891 332 L HN -0.421 7.865 8.230 0.132 0.023 0.432 333 D N -1.740 118.808 120.400 0.247 0.000 2.228 333 D HA -0.365 nan 4.640 nan 0.000 0.203 333 D C 2.321 178.804 176.300 0.304 0.000 0.988 333 D CA 2.866 57.037 54.000 0.285 0.000 0.864 333 D CB -0.782 40.158 40.800 0.233 0.000 0.928 333 D HN 0.200 8.668 8.370 0.165 0.001 0.469 334 V N -0.007 120.081 119.914 0.291 0.000 2.626 334 V HA -0.262 nan 4.120 nan 0.000 0.252 334 V C 1.610 177.837 176.094 0.222 0.000 1.067 334 V CA 2.611 65.049 62.300 0.230 0.000 1.081 334 V CB -0.616 31.384 31.823 0.296 0.000 0.686 334 V HN -0.074 8.125 8.190 0.309 0.177 0.468 335 L N -3.882 117.491 121.223 0.250 0.000 2.492 335 L HA -0.033 nan 4.340 nan 0.000 0.223 335 L C 0.105 176.942 176.870 -0.054 0.000 1.132 335 L CA 0.528 55.421 54.840 0.088 0.000 0.850 335 L CB -0.243 41.795 42.059 -0.035 0.000 0.966 335 L HN 0.173 8.452 8.230 0.324 0.145 0.454 336 D N -0.692 119.807 120.400 0.166 0.000 2.548 336 D HA -0.298 nan 4.640 nan 0.000 0.231 336 D C 1.300 177.627 176.300 0.045 0.000 1.142 336 D CA 2.520 56.597 54.000 0.127 0.000 0.866 336 D CB -0.154 40.831 40.800 0.310 0.000 1.190 336 D HN -0.728 7.678 8.370 0.311 0.151 0.469 337 G N 1.110 109.868 108.800 -0.070 0.000 2.199 337 G HA2 -0.530 nan 3.960 nan 0.000 0.254 337 G HA3 -0.530 nan 3.960 nan 0.000 0.254 337 G C -0.735 174.026 174.900 -0.233 0.000 0.982 337 G CA 0.166 45.236 45.100 -0.050 0.000 0.632 337 G HN 0.176 8.390 8.290 -0.127 0.000 0.529 338 L N 0.948 121.931 121.223 -0.400 0.000 2.326 338 L HA 0.078 nan 4.340 nan 0.000 0.278 338 L C 0.265 176.914 176.870 -0.370 0.000 1.092 338 L CA -0.827 53.735 54.840 -0.464 0.000 0.810 338 L CB 0.401 42.167 42.059 -0.490 0.000 1.153 338 L HN -0.542 7.350 8.230 -0.452 0.067 0.439 339 K N 2.951 123.192 120.400 -0.266 0.000 2.026 339 K HA -0.321 nan 4.320 nan 0.000 0.208 339 K C -1.516 174.972 176.600 -0.188 0.000 1.048 339 K CA 2.350 58.527 56.287 -0.184 0.000 0.929 339 K CB 0.373 32.792 32.500 -0.134 0.000 0.713 339 K HN 0.599 8.689 8.250 -0.267 0.000 0.439 340 E N -6.750 113.325 120.200 -0.208 0.000 2.413 340 E HA 0.617 nan 4.350 nan 0.000 0.277 340 E C -1.547 174.886 176.600 -0.278 0.000 0.958 340 E CA -1.800 54.473 56.400 -0.211 0.000 0.779 340 E CB 3.977 33.583 29.700 -0.156 0.000 1.278 340 E HN -0.754 7.485 8.360 -0.202 0.000 0.456 341 V N -5.770 113.944 119.914 -0.334 0.000 2.735 341 V HA 0.556 nan 4.120 nan 0.000 0.310 341 V C -1.724 174.006 176.094 -0.608 0.000 1.061 341 V CA -2.256 59.758 62.300 -0.477 0.000 0.913 341 V CB 2.679 34.241 31.823 -0.436 0.000 1.005 341 V HN 1.293 9.197 8.190 -0.248 0.138 0.428 342 K N 3.703 123.316 120.400 -1.312 0.000 2.259 342 K HA 0.646 nan 4.320 nan 0.000 0.252 342 K C -1.625 174.673 176.600 -0.503 0.000 0.936 342 K CA -1.240 54.413 56.287 -1.057 0.000 0.810 342 K CB 2.424 33.866 32.500 -1.762 0.000 1.143 342 K HN 0.246 7.079 8.250 -2.362 0.000 0.427 343 L N -3.525 117.650 121.223 -0.081 0.000 2.376 343 L HA 0.652 nan 4.340 nan 0.000 0.275 343 L C -0.720 176.302 176.870 0.254 0.000 0.987 343 L CA -2.125 52.807 54.840 0.153 0.000 0.828 343 L CB 1.465 43.583 42.059 0.099 0.000 1.249 343 L HN -0.242 7.944 8.230 -0.073 0.000 0.409 344 C N 5.257 124.792 119.300 0.392 0.000 2.633 344 C HA 0.004 nan 4.460 nan 0.000 0.415 344 C C 1.227 176.316 174.990 0.164 0.000 1.393 344 C CA 0.657 59.848 59.018 0.289 0.000 1.700 344 C CB 0.334 28.279 27.740 0.342 0.000 2.541 344 C HN 0.304 8.798 8.230 0.439 0.000 0.603 345 V N 2.253 122.221 119.914 0.091 0.000 3.635 345 V HA 0.480 nan 4.120 nan 0.000 0.266 345 V C -1.649 174.443 176.094 -0.004 0.000 1.316 345 V CA -0.554 61.767 62.300 0.035 0.000 1.060 345 V CB 1.173 33.011 31.823 0.024 0.000 0.820 345 V HN 0.996 9.120 8.190 0.072 0.109 0.447 346 A N -1.366 121.471 122.820 0.028 0.000 2.612 346 A HA 0.598 nan 4.320 nan 0.000 0.293 346 A C -3.011 174.688 177.584 0.192 0.000 1.075 346 A CA 0.130 52.176 52.037 0.015 0.000 0.680 346 A CB 2.403 21.407 19.000 0.006 0.000 1.279 346 A HN -0.756 7.432 8.150 0.064 0.000 0.411 347 Y N -1.576 118.689 120.300 -0.059 0.000 2.360 347 Y HA 0.710 nan 4.550 nan 0.000 0.337 347 Y C -1.296 174.567 175.900 -0.062 0.000 1.039 347 Y CA -3.217 54.842 58.100 -0.067 0.000 1.109 347 Y CB 2.978 41.384 38.460 -0.089 0.000 1.201 347 Y HN 1.208 9.409 8.280 0.081 0.127 0.458 348 R N 4.517 125.052 120.500 0.058 0.000 2.204 348 R HA 0.478 nan 4.340 nan 0.000 0.341 348 R C -0.770 175.528 176.300 -0.003 0.000 1.035 348 R CA -1.893 54.215 56.100 0.013 0.000 0.887 348 R CB 0.342 30.633 30.300 -0.014 0.000 1.114 348 R HN 1.020 9.185 8.270 0.002 0.106 0.473 349 M N 7.416 127.022 119.600 0.010 0.000 2.232 349 M HA 0.106 nan 4.480 nan 0.000 0.321 349 M C -0.601 175.697 176.300 -0.003 0.000 1.101 349 M CA -2.175 53.125 55.300 -0.000 0.000 1.181 349 M CB -1.685 30.917 32.600 0.003 0.000 1.432 349 M HN 0.855 9.052 8.290 0.018 0.104 0.457 350 P HA -0.140 nan 4.420 nan 0.000 0.219 350 P C -1.122 176.181 177.300 0.004 0.000 1.146 350 P CA 1.945 65.047 63.100 0.004 0.000 0.808 350 P CB -0.285 31.423 31.700 0.013 0.000 0.779 351 D N -5.716 114.686 120.400 0.004 0.000 2.395 351 D HA -0.000 nan 4.640 nan 0.000 0.226 351 D C 0.699 177.000 176.300 0.002 0.000 1.146 351 D CA -1.086 52.916 54.000 0.004 0.000 0.830 351 D CB -1.257 39.546 40.800 0.004 0.000 0.958 351 D HN -0.307 8.030 8.370 0.004 0.035 0.501 352 G N 0.242 109.043 108.800 0.001 0.000 2.225 352 G HA2 -0.462 nan 3.960 nan 0.000 0.254 352 G HA3 -0.462 nan 3.960 nan 0.000 0.254 352 G C -0.408 174.492 174.900 0.000 0.000 0.988 352 G CA 0.053 45.153 45.100 0.000 0.000 0.625 352 G HN -0.310 7.907 8.290 0.000 0.074 0.527 353 R N 2.032 122.533 120.500 0.001 0.000 2.491 353 R HA -0.081 nan 4.340 nan 0.000 0.283 353 R C -1.734 174.569 176.300 0.005 0.000 1.072 353 R CA 0.203 56.303 56.100 0.001 0.000 1.048 353 R CB 1.293 31.592 30.300 -0.002 0.000 0.983 353 R HN -0.040 8.522 8.270 0.001 -0.292 0.450 354 E N 4.439 124.640 120.200 0.003 0.000 2.134 354 E HA 0.473 nan 4.350 nan 0.000 0.278 354 E C -1.747 174.853 176.600 0.001 0.000 0.959 354 E CA -0.723 55.682 56.400 0.008 0.000 0.783 354 E CB 1.234 30.935 29.700 0.002 0.000 1.095 354 E HN 0.090 8.449 8.360 -0.001 0.000 0.399 355 V N 6.585 126.504 119.914 0.009 0.000 3.040 355 V HA 0.387 nan 4.120 nan 0.000 0.312 355 V C -1.255 174.798 176.094 -0.068 0.000 1.115 355 V CA -1.395 60.889 62.300 -0.025 0.000 0.998 355 V CB 4.532 36.340 31.823 -0.024 0.000 1.042 355 V HN 0.944 9.049 8.190 0.040 0.110 0.433 356 T N 0.788 115.275 114.554 -0.112 0.000 3.266 356 T HA 0.230 nan 4.350 nan 0.000 0.278 356 T C -1.308 173.255 174.700 -0.227 0.000 1.010 356 T CA -0.575 61.422 62.100 -0.172 0.000 0.909 356 T CB 0.440 69.242 68.868 -0.110 0.000 1.122 356 T HN 0.242 8.428 8.240 -0.090 0.000 0.536 357 T N 2.816 117.226 114.554 -0.239 0.000 2.916 357 T HA 0.323 nan 4.350 nan 0.000 0.292 357 T C -1.373 173.142 174.700 -0.307 0.000 1.055 357 T CA -0.481 61.486 62.100 -0.221 0.000 1.009 357 T CB 2.403 71.193 68.868 -0.129 0.000 1.118 357 T HN -0.377 7.663 8.240 -0.211 0.073 0.497 358 T N -0.082 114.314 114.554 -0.262 0.000 2.902 358 T HA 0.598 nan 4.350 nan 0.000 0.283 358 T C -1.690 172.834 174.700 -0.293 0.000 1.009 358 T CA -3.762 58.149 62.100 -0.316 0.000 1.051 358 T CB 0.382 69.154 68.868 -0.161 0.000 0.999 358 T HN 0.025 8.155 8.240 -0.183 0.000 0.474 359 P HA 0.104 nan 4.420 nan 0.000 0.277 359 P C -1.420 175.850 177.300 -0.049 0.000 1.276 359 P CA -0.677 62.193 63.100 -0.382 0.000 0.788 359 P CB 0.565 31.832 31.700 -0.721 0.000 1.114 360 L N -4.056 117.268 121.223 0.168 0.000 2.490 360 L HA 0.271 nan 4.340 nan 0.000 0.256 360 L C -1.485 175.597 176.870 0.354 0.000 1.089 360 L CA -0.429 54.616 54.840 0.342 0.000 0.916 360 L CB -0.086 42.098 42.059 0.208 0.000 1.188 360 L HN 0.173 8.468 8.230 0.108 0.000 0.476 361 A N 0.373 123.510 122.820 0.527 0.000 1.121 361 A HA -0.129 nan 4.320 nan 0.000 0.250 361 A C -0.895 176.963 177.584 0.457 0.000 0.625 361 A CA -0.200 52.071 52.037 0.389 0.000 0.462 361 A CB 0.379 19.538 19.000 0.266 0.000 1.063 361 A HN -0.545 8.115 8.150 0.851 0.000 0.340 362 A N 3.920 126.926 122.820 0.309 0.000 1.883 362 A HA -0.536 nan 4.320 nan 0.000 0.232 362 A C 1.502 179.297 177.584 0.351 0.000 1.671 362 A CA 3.518 55.709 52.037 0.257 0.000 0.748 362 A CB -0.460 18.760 19.000 0.368 0.000 0.850 362 A HN 1.028 9.146 8.150 0.275 0.197 0.488 363 D N -1.311 119.269 120.400 0.300 0.000 2.154 363 D HA -0.351 nan 4.640 nan 0.000 0.190 363 D C 2.038 178.499 176.300 0.269 0.000 1.003 363 D CA 3.167 57.316 54.000 0.248 0.000 0.849 363 D CB -0.734 40.179 40.800 0.188 0.000 0.942 363 D HN 0.384 8.918 8.370 0.273 0.000 0.446 364 D N -1.467 119.115 120.400 0.303 0.000 2.400 364 D HA -0.179 nan 4.640 nan 0.000 0.242 364 D C 0.699 177.148 176.300 0.248 0.000 1.077 364 D CA 1.671 55.808 54.000 0.229 0.000 0.943 364 D CB -1.194 39.706 40.800 0.168 0.000 0.882 364 D HN -0.256 8.229 8.370 0.330 0.083 0.529 365 W N -2.261 119.105 121.300 0.110 0.000 2.870 365 W HA 0.227 nan 4.660 nan 0.000 0.358 365 W C 0.843 177.395 176.519 0.055 0.000 1.043 365 W CA -0.850 56.551 57.345 0.094 0.000 1.692 365 W CB 0.353 29.890 29.460 0.128 0.000 1.100 365 W HN 0.215 8.537 8.180 0.564 0.196 0.557 366 K N 1.967 122.521 120.400 0.257 0.000 2.259 366 K HA -0.369 nan 4.320 nan 0.000 0.206 366 K C 0.694 177.355 176.600 0.102 0.000 1.044 366 K CA 3.055 59.437 56.287 0.158 0.000 0.931 366 K CB -0.361 32.213 32.500 0.123 0.000 0.726 366 K HN 0.355 8.593 8.250 0.259 0.167 0.467 367 G N -5.704 103.144 108.800 0.079 0.000 4.213 367 G HA2 0.043 nan 3.960 nan 0.000 0.274 367 G HA3 0.043 nan 3.960 nan 0.000 0.274 367 G C -1.385 173.519 174.900 0.007 0.000 1.033 367 G CA -0.228 44.895 45.100 0.038 0.000 0.822 367 G HN -0.384 7.926 8.290 0.085 0.031 0.432 368 V N 0.375 120.287 119.914 -0.005 0.000 2.655 368 V HA 0.167 nan 4.120 nan 0.000 0.300 368 V C -1.266 174.749 176.094 -0.132 0.000 1.044 368 V CA -0.059 62.181 62.300 -0.100 0.000 1.095 368 V CB 0.357 32.043 31.823 -0.228 0.000 0.952 368 V HN -0.687 7.532 8.190 0.047 0.000 0.485 369 E N 6.668 126.782 120.200 -0.143 0.000 2.256 369 E HA 0.648 nan 4.350 nan 0.000 0.267 369 E C -2.382 174.104 176.600 -0.191 0.000 0.892 369 E CA -3.459 52.863 56.400 -0.130 0.000 0.775 369 E CB 2.188 31.846 29.700 -0.071 0.000 1.207 369 E HN -0.146 8.142 8.360 -0.120 0.000 0.420 370 P HA 0.616 nan 4.420 nan 0.000 0.284 370 P C -1.138 175.919 177.300 -0.406 0.000 1.258 370 P CA -1.046 61.879 63.100 -0.291 0.000 0.824 370 P CB 1.126 32.587 31.700 -0.399 0.000 1.038 371 I N 2.544 122.972 120.570 -0.237 0.000 2.347 371 I HA 0.159 nan 4.170 nan 0.000 0.283 371 I C -0.563 175.468 176.117 -0.143 0.000 1.058 371 I CA -0.978 60.222 61.300 -0.168 0.000 1.202 371 I CB 0.202 38.180 38.000 -0.038 0.000 1.386 371 I HN 0.424 8.595 8.210 -0.066 0.000 0.475 372 Y N 8.045 128.362 120.300 0.029 0.000 2.390 372 Y HA -0.209 nan 4.550 nan 0.000 0.428 372 Y C 0.053 175.930 175.900 -0.039 0.000 1.338 372 Y CA -0.124 57.961 58.100 -0.025 0.000 1.977 372 Y CB 0.567 38.964 38.460 -0.104 0.000 1.730 372 Y HN 0.175 8.315 8.280 -0.234 0.000 0.674 373 E N -2.522 117.756 120.200 0.130 0.000 2.675 373 E HA 0.028 nan 4.350 nan 0.000 0.388 373 E C -1.413 175.171 176.600 -0.027 0.000 1.064 373 E CA -0.195 56.229 56.400 0.039 0.000 0.749 373 E CB 0.930 30.651 29.700 0.035 0.000 1.534 373 E HN 0.103 8.531 8.360 0.113 0.000 0.388 374 T N 5.377 119.891 114.554 -0.066 0.000 2.905 374 T HA -0.062 nan 4.350 nan 0.000 0.299 374 T C -0.507 174.149 174.700 -0.073 0.000 1.024 374 T CA 1.428 63.446 62.100 -0.137 0.000 1.151 374 T CB 0.170 68.959 68.868 -0.131 0.000 0.987 374 T HN 0.115 8.336 8.240 -0.032 0.000 0.535 375 M N 5.313 124.866 119.600 -0.078 0.000 2.535 375 M HA 0.508 nan 4.480 nan 0.000 0.314 375 M C -2.517 173.769 176.300 -0.022 0.000 1.153 375 M CA -2.696 52.611 55.300 0.013 0.000 0.924 375 M CB 3.148 35.835 32.600 0.145 0.000 1.710 375 M HN 1.036 9.104 8.290 -0.156 0.128 0.451 376 P HA 0.254 nan 4.420 nan 0.000 0.275 376 P C -0.673 176.629 177.300 0.003 0.000 1.228 376 P CA -0.636 62.464 63.100 -0.001 0.000 0.786 376 P CB 0.538 32.261 31.700 0.038 0.000 0.927 377 G N -0.804 107.914 108.800 -0.136 0.000 2.735 377 G HA2 0.247 nan 3.960 nan 0.000 0.192 377 G HA3 0.247 nan 3.960 nan 0.000 0.192 377 G C -1.773 173.106 174.900 -0.036 0.000 1.547 377 G CA -0.902 43.968 45.100 -0.384 0.000 1.080 377 G HN 0.641 8.776 8.290 -0.138 0.072 0.569 378 W N -6.373 114.911 121.300 -0.028 0.000 4.199 378 W HA 0.287 nan 4.660 nan 0.000 0.288 378 W C -1.138 175.386 176.519 0.007 0.000 1.244 378 W CA -0.782 56.560 57.345 -0.004 0.000 1.309 378 W CB -0.003 29.461 29.460 0.006 0.000 1.199 378 W HN -0.324 7.439 8.180 -0.695 0.000 0.485 379 S N 1.515 117.301 115.700 0.143 0.000 2.562 379 S HA -0.037 nan 4.470 nan 0.000 0.221 379 S C -0.158 174.548 174.600 0.177 0.000 0.975 379 S CA 0.759 59.017 58.200 0.095 0.000 0.918 379 S CB 0.027 63.257 63.200 0.050 0.000 0.772 379 S HN 0.072 8.470 8.310 0.146 0.000 0.531 380 E N 1.840 122.194 120.200 0.255 0.000 2.428 380 E HA -0.107 nan 4.350 nan 0.000 0.257 380 E C -1.243 175.518 176.600 0.268 0.000 1.197 380 E CA 0.143 56.671 56.400 0.214 0.000 0.974 380 E CB 0.615 30.418 29.700 0.171 0.000 0.976 380 E HN -0.409 8.078 8.360 0.307 0.058 0.463 381 S N -1.880 113.934 115.700 0.190 0.000 2.489 381 S HA 0.109 nan 4.470 nan 0.000 0.291 381 S C -0.125 174.585 174.600 0.183 0.000 1.151 381 S CA -0.765 57.559 58.200 0.206 0.000 1.082 381 S CB 0.743 64.038 63.200 0.158 0.000 1.019 381 S HN -0.234 8.162 8.310 0.142 0.000 0.492 382 T N 2.978 117.664 114.554 0.221 0.000 3.044 382 T HA 0.273 nan 4.350 nan 0.000 0.260 382 T C -0.081 174.711 174.700 0.154 0.000 1.019 382 T CA -1.289 60.891 62.100 0.133 0.000 0.921 382 T CB 0.731 69.647 68.868 0.081 0.000 1.053 382 T HN 1.127 10.169 8.240 0.292 -0.627 0.533 383 F N 4.136 124.138 119.950 0.087 0.000 2.604 383 F HA -0.573 nan 4.527 nan 0.000 0.393 383 F C 0.673 176.504 175.800 0.052 0.000 1.043 383 F CA 1.808 59.851 58.000 0.072 0.000 1.227 383 F CB 0.043 39.084 39.000 0.067 0.000 1.016 383 F HN -0.856 7.669 8.300 0.375 0.000 0.556 384 G N 6.255 114.716 108.800 -0.566 0.000 2.200 384 G HA2 -0.402 nan 3.960 nan 0.000 0.267 384 G HA3 -0.402 nan 3.960 nan 0.000 0.267 384 G C -0.399 174.461 174.900 -0.066 0.000 0.993 384 G CA 0.392 45.315 45.100 -0.294 0.000 0.701 384 G HN 0.771 8.338 8.290 -1.002 0.121 0.524 385 V N 1.007 120.902 119.914 -0.032 0.000 2.763 385 V HA -0.209 nan 4.120 nan 0.000 0.306 385 V C 0.332 176.411 176.094 -0.024 0.000 1.059 385 V CA 1.401 63.699 62.300 -0.004 0.000 1.138 385 V CB 0.323 32.146 31.823 0.000 0.000 0.940 385 V HN -0.240 7.874 8.190 -0.037 0.054 0.489 386 K N 3.091 123.485 120.400 -0.010 0.000 2.414 386 K HA 0.259 nan 4.320 nan 0.000 0.204 386 K C -1.959 174.636 176.600 -0.008 0.000 1.026 386 K CA -0.880 55.400 56.287 -0.011 0.000 1.108 386 K CB 0.680 33.179 32.500 -0.002 0.000 0.855 386 K HN 0.229 8.480 8.250 0.001 0.000 0.517 387 D N -0.695 119.699 120.400 -0.010 0.000 2.837 387 D HA 0.171 nan 4.640 nan 0.000 0.220 387 D C 0.218 176.506 176.300 -0.020 0.000 1.236 387 D CA -0.892 53.102 54.000 -0.010 0.000 0.838 387 D CB 2.381 43.178 40.800 -0.004 0.000 1.647 387 D HN -0.535 7.770 8.370 -0.012 0.058 0.486 388 R N 3.229 123.716 120.500 -0.021 0.000 2.133 388 R HA -0.453 nan 4.340 nan 0.000 0.245 388 R C 1.764 178.042 176.300 -0.037 0.000 1.137 388 R CA 4.595 60.676 56.100 -0.032 0.000 0.947 388 R CB -0.235 30.051 30.300 -0.023 0.000 0.865 388 R HN 0.562 8.823 8.270 -0.014 0.000 0.437 389 S N -1.193 114.494 115.700 -0.022 0.000 2.399 389 S HA -0.267 nan 4.470 nan 0.000 0.235 389 S C 1.682 176.268 174.600 -0.023 0.000 1.063 389 S CA 2.966 61.154 58.200 -0.019 0.000 1.070 389 S CB -0.665 62.530 63.200 -0.008 0.000 0.904 389 S HN 0.155 8.464 8.310 -0.016 -0.009 0.456 390 G N -0.935 107.851 108.800 -0.023 0.000 2.650 390 G HA2 -0.132 nan 3.960 nan 0.000 0.214 390 G HA3 -0.132 nan 3.960 nan 0.000 0.214 390 G C -0.766 174.106 174.900 -0.047 0.000 1.136 390 G CA -0.067 45.021 45.100 -0.019 0.000 0.789 390 G HN -0.230 7.918 8.290 -0.021 0.130 0.536 391 L N 2.370 123.545 121.223 -0.080 0.000 2.331 391 L HA 0.168 nan 4.340 nan 0.000 0.278 391 L C -1.454 175.313 176.870 -0.171 0.000 1.106 391 L CA -1.979 52.765 54.840 -0.159 0.000 0.824 391 L CB 0.118 42.072 42.059 -0.175 0.000 1.142 391 L HN 0.355 8.334 8.230 -0.067 0.211 0.443 392 P HA 0.146 nan 4.420 nan 0.000 0.274 392 P C 0.042 177.236 177.300 -0.176 0.000 1.246 392 P CA -1.020 61.981 63.100 -0.165 0.000 0.795 392 P CB 0.998 32.617 31.700 -0.134 0.000 1.006 393 Q N 3.409 123.169 119.800 -0.067 0.000 2.096 393 Q HA -0.419 nan 4.340 nan 0.000 0.204 393 Q C 1.601 177.596 176.000 -0.007 0.000 0.982 393 Q CA 3.892 59.676 55.803 -0.031 0.000 0.850 393 Q CB -0.619 28.125 28.738 0.010 0.000 0.901 393 Q HN 0.686 8.937 8.270 -0.031 0.000 0.422 394 A N -1.289 121.565 122.820 0.057 0.000 1.859 394 A HA -0.414 nan 4.320 nan 0.000 0.217 394 A C 1.472 179.113 177.584 0.096 0.000 1.198 394 A CA 3.397 55.556 52.037 0.203 0.000 0.629 394 A CB -1.341 17.954 19.000 0.492 0.000 0.830 394 A HN 0.304 8.497 8.150 0.072 0.000 0.446 395 A N -1.965 120.608 122.820 -0.412 0.000 1.869 395 A HA -0.373 nan 4.320 nan 0.000 0.218 395 A C 2.133 179.583 177.584 -0.223 0.000 1.203 395 A CA 2.985 54.525 52.037 -0.829 0.000 0.638 395 A CB -1.002 17.262 19.000 -1.227 0.000 0.831 395 A HN -0.234 7.616 8.150 -0.501 0.000 0.450 396 L N -2.980 118.141 121.223 -0.170 0.000 2.043 396 L HA -0.592 nan 4.340 nan 0.000 0.212 396 L C 2.402 179.277 176.870 0.007 0.000 1.075 396 L CA 3.309 58.111 54.840 -0.063 0.000 0.752 396 L CB -0.730 41.298 42.059 -0.052 0.000 0.891 396 L HN -0.089 8.005 8.230 -0.226 0.000 0.432 397 N N -0.456 118.269 118.700 0.042 0.000 2.106 397 N HA -0.373 nan 4.740 nan 0.000 0.188 397 N C 1.972 177.565 175.510 0.138 0.000 1.029 397 N CA 3.398 56.498 53.050 0.084 0.000 0.848 397 N CB 0.002 38.548 38.487 0.099 0.000 1.007 397 N HN 0.206 8.418 8.380 0.026 0.183 0.423 398 Y N 1.738 122.091 120.300 0.088 0.000 2.193 398 Y HA -0.425 nan 4.550 nan 0.000 0.285 398 Y C 1.656 177.605 175.900 0.080 0.000 1.166 398 Y CA 3.729 61.909 58.100 0.134 0.000 1.181 398 Y CB 0.051 38.695 38.460 0.307 0.000 0.976 398 Y HN 0.418 8.779 8.280 0.328 0.116 0.520 399 I N -1.418 119.213 120.570 0.102 0.000 2.233 399 I HA -0.616 nan 4.170 nan 0.000 0.243 399 I C 1.758 177.850 176.117 -0.042 0.000 1.093 399 I CA 3.893 65.187 61.300 -0.009 0.000 1.380 399 I CB -0.156 37.867 38.000 0.037 0.000 1.067 399 I HN 0.332 8.652 8.210 0.185 0.000 0.413 400 K N -0.296 120.099 120.400 -0.008 0.000 2.063 400 K HA -0.343 nan 4.320 nan 0.000 0.208 400 K C 2.060 178.646 176.600 -0.024 0.000 1.048 400 K CA 2.236 58.519 56.287 -0.006 0.000 0.928 400 K CB -0.671 31.834 32.500 0.007 0.000 0.713 400 K HN -0.001 8.150 8.250 0.014 0.108 0.442 401 R N -1.037 119.438 120.500 -0.041 0.000 2.097 401 R HA -0.298 nan 4.340 nan 0.000 0.236 401 R C 2.404 178.651 176.300 -0.087 0.000 1.135 401 R CA 2.768 58.834 56.100 -0.057 0.000 0.934 401 R CB -0.767 29.495 30.300 -0.064 0.000 0.846 401 R HN -0.025 8.231 8.270 -0.024 0.000 0.431 402 I N -1.164 119.304 120.570 -0.169 0.000 2.181 402 I HA -0.639 nan 4.170 nan 0.000 0.247 402 I C 2.056 178.151 176.117 -0.037 0.000 1.081 402 I CA 4.045 65.250 61.300 -0.159 0.000 1.340 402 I CB -0.539 37.307 38.000 -0.257 0.000 1.036 402 I HN -0.483 7.579 8.210 -0.247 0.000 0.417 403 E N -0.710 119.487 120.200 -0.004 0.000 2.051 403 E HA -0.433 nan 4.350 nan 0.000 0.192 403 E C 2.400 179.022 176.600 0.037 0.000 0.991 403 E CA 3.684 60.117 56.400 0.056 0.000 0.799 403 E CB -0.555 29.173 29.700 0.047 0.000 0.748 403 E HN -0.480 7.777 8.360 -0.030 0.085 0.449 404 E N 0.323 120.528 120.200 0.008 0.000 2.023 404 E HA -0.305 nan 4.350 nan 0.000 0.196 404 E C 2.531 179.133 176.600 0.003 0.000 1.003 404 E CA 2.899 59.300 56.400 0.003 0.000 0.809 404 E CB -0.161 29.536 29.700 -0.005 0.000 0.755 404 E HN -0.468 7.815 8.360 -0.003 0.076 0.449 405 L N -3.900 117.321 121.223 -0.004 0.000 2.349 405 L HA -0.231 nan 4.340 nan 0.000 0.220 405 L C 0.914 177.794 176.870 0.017 0.000 1.130 405 L CA 2.300 57.138 54.840 -0.003 0.000 0.791 405 L CB 0.159 42.208 42.059 -0.016 0.000 0.918 405 L HN -0.049 8.172 8.230 -0.015 0.000 0.444 406 T N -8.268 106.318 114.554 0.053 0.000 2.964 406 T HA 0.239 nan 4.350 nan 0.000 0.249 406 T C 1.418 176.151 174.700 0.054 0.000 1.000 406 T CA 0.056 62.216 62.100 0.099 0.000 0.992 406 T CB 1.258 70.302 68.868 0.294 0.000 1.087 406 T HN -0.630 7.490 8.240 0.056 0.153 0.489 407 G N 2.477 111.301 108.800 0.040 0.000 2.153 407 G HA2 -0.380 nan 3.960 nan 0.000 0.252 407 G HA3 -0.380 nan 3.960 nan 0.000 0.252 407 G C -1.135 173.747 174.900 -0.029 0.000 0.994 407 G CA 0.516 45.615 45.100 -0.002 0.000 0.698 407 G HN 0.551 8.747 8.290 0.052 0.125 0.521 408 V N 1.130 121.050 119.914 0.011 0.000 2.487 408 V HA 0.289 nan 4.120 nan 0.000 0.298 408 V C -2.257 173.876 176.094 0.064 0.000 1.028 408 V CA -3.064 59.176 62.300 -0.101 0.000 0.860 408 V CB 2.277 33.797 31.823 -0.505 0.000 0.991 408 V HN -0.655 7.571 8.190 0.113 0.032 0.427 409 P HA 0.103 nan 4.420 nan 0.000 0.276 409 P C -1.251 176.143 177.300 0.156 0.000 1.230 409 P CA -0.867 62.279 63.100 0.077 0.000 0.776 409 P CB 1.030 32.750 31.700 0.034 0.000 0.888 410 I N 4.149 124.820 120.570 0.169 0.000 2.278 410 I HA -0.186 nan 4.170 nan 0.000 0.296 410 I C -0.499 175.690 176.117 0.121 0.000 1.121 410 I CA 0.883 62.294 61.300 0.183 0.000 1.267 410 I CB -0.533 37.541 38.000 0.122 0.000 1.447 410 I HN 0.610 9.340 8.210 0.125 -0.446 0.509 411 D N 5.799 126.279 120.400 0.133 0.000 2.234 411 D HA -0.017 nan 4.640 nan 0.000 0.205 411 D C -0.768 175.569 176.300 0.061 0.000 0.962 411 D CA 2.455 56.511 54.000 0.094 0.000 0.855 411 D CB 1.134 42.006 40.800 0.120 0.000 0.951 411 D HN 0.017 8.493 8.370 0.177 0.000 0.500 412 I N -3.339 117.275 120.570 0.072 0.000 2.656 412 I HA 0.531 nan 4.170 nan 0.000 0.292 412 I C -2.255 173.891 176.117 0.049 0.000 1.144 412 I CA -0.577 60.751 61.300 0.046 0.000 1.038 412 I CB 4.269 42.292 38.000 0.039 0.000 1.244 412 I HN -0.503 7.770 8.210 0.104 0.000 0.420 413 I N 4.374 124.962 120.570 0.030 0.000 2.498 413 I HA 0.607 nan 4.170 nan 0.000 0.290 413 I C -1.987 174.136 176.117 0.009 0.000 1.032 413 I CA -1.417 59.898 61.300 0.026 0.000 1.073 413 I CB 3.151 41.161 38.000 0.017 0.000 1.251 413 I HN 0.455 8.678 8.210 0.020 0.000 0.426 414 S N 4.375 120.080 115.700 0.008 0.000 2.449 414 S HA 0.627 nan 4.470 nan 0.000 0.310 414 S C 0.136 174.713 174.600 -0.038 0.000 1.096 414 S CA -2.595 55.595 58.200 -0.017 0.000 1.095 414 S CB 1.823 65.017 63.200 -0.010 0.000 1.007 414 S HN 0.810 9.134 8.310 0.023 0.000 0.474 415 T N 1.201 115.696 114.554 -0.099 0.000 3.134 415 T HA 0.489 nan 4.350 nan 0.000 0.260 415 T C -0.529 173.925 174.700 -0.410 0.000 1.027 415 T CA -1.485 60.510 62.100 -0.176 0.000 0.913 415 T CB 0.303 69.072 68.868 -0.166 0.000 1.046 415 T HN 0.495 8.565 8.240 -0.105 0.108 0.553 416 G N 0.482 109.094 108.800 -0.314 0.000 2.368 416 G HA2 0.254 nan 3.960 nan 0.000 0.293 416 G HA3 0.254 nan 3.960 nan 0.000 0.293 416 G C -2.738 172.078 174.900 -0.141 0.000 1.467 416 G CA -0.003 44.854 45.100 -0.404 0.000 0.804 416 G HN -0.810 7.320 8.290 -0.178 0.054 0.535 417 P HA -0.171 nan 4.420 nan 0.000 0.221 417 P C -1.024 176.287 177.300 0.019 0.000 1.150 417 P CA 1.140 64.255 63.100 0.026 0.000 0.800 417 P CB 0.588 32.338 31.700 0.083 0.000 0.787 418 D N -0.395 120.008 120.400 0.006 0.000 2.390 418 D HA -0.093 nan 4.640 nan 0.000 0.249 418 D C 1.302 177.604 176.300 0.003 0.000 1.144 418 D CA 0.453 54.464 54.000 0.017 0.000 0.880 418 D CB 1.826 42.646 40.800 0.033 0.000 1.182 418 D HN -0.191 8.584 8.370 -0.016 -0.415 0.451 419 R N 7.287 127.798 120.500 0.018 0.000 2.190 419 R HA -0.524 nan 4.340 nan 0.000 0.255 419 R C 1.786 178.091 176.300 0.008 0.000 1.143 419 R CA 3.809 59.920 56.100 0.018 0.000 0.965 419 R CB 0.038 30.353 30.300 0.026 0.000 0.889 419 R HN 0.753 9.039 8.270 0.027 0.000 0.448 420 T N -6.313 108.245 114.554 0.006 0.000 3.088 420 T HA 0.094 nan 4.350 nan 0.000 0.259 420 T C 1.409 176.097 174.700 -0.021 0.000 1.122 420 T CA 1.263 63.363 62.100 0.000 0.000 1.095 420 T CB -0.605 68.270 68.868 0.011 0.000 0.930 420 T HN -0.412 8.130 8.240 0.012 -0.294 0.508 421 E N 3.250 123.419 120.200 -0.052 0.000 1.972 421 E HA 0.040 nan 4.350 nan 0.000 0.292 421 E C -1.626 174.917 176.600 -0.095 0.000 1.193 421 E CA -0.180 56.151 56.400 -0.114 0.000 1.228 421 E CB -1.378 28.177 29.700 -0.242 0.000 1.167 421 E HN 0.281 8.485 8.360 -0.046 0.129 0.479 422 T N 1.181 115.704 114.554 -0.052 0.000 2.840 422 T HA 0.501 nan 4.350 nan 0.000 0.317 422 T C -1.499 173.191 174.700 -0.017 0.000 1.401 422 T CA -0.677 61.403 62.100 -0.033 0.000 1.028 422 T CB 3.020 71.878 68.868 -0.016 0.000 1.317 422 T HN -0.014 8.163 8.240 -0.039 0.040 0.495 423 M N 2.810 122.404 119.600 -0.010 0.000 2.253 423 M HA 0.404 nan 4.480 nan 0.000 0.314 423 M C -1.570 174.733 176.300 0.005 0.000 1.019 423 M CA -0.759 54.540 55.300 -0.003 0.000 0.932 423 M CB 3.824 36.422 32.600 -0.004 0.000 1.606 423 M HN 0.907 9.191 8.290 -0.009 0.000 0.430 424 I N 3.316 123.890 120.570 0.007 0.000 2.354 424 I HA 0.230 nan 4.170 nan 0.000 0.286 424 I C -0.534 175.588 176.117 0.009 0.000 1.007 424 I CA -0.348 60.956 61.300 0.008 0.000 1.167 424 I CB 0.562 38.567 38.000 0.007 0.000 1.320 424 I HN 0.377 8.591 8.210 0.007 0.000 0.458 425 L N 6.606 127.836 121.223 0.012 0.000 2.145 425 L HA 0.130 nan 4.340 nan 0.000 0.201 425 L C -0.064 176.812 176.870 0.011 0.000 1.075 425 L CA 1.448 56.297 54.840 0.014 0.000 0.773 425 L CB 0.803 42.875 42.059 0.021 0.000 0.936 425 L HN 0.716 8.955 8.230 0.015 0.000 0.451 426 R N -1.778 118.725 120.500 0.006 0.000 2.502 426 R HA 0.120 nan 4.340 nan 0.000 0.298 426 R C -2.167 174.099 176.300 -0.057 0.000 1.018 426 R CA -1.053 55.042 56.100 -0.008 0.000 0.899 426 R CB 2.056 32.365 30.300 0.016 0.000 1.181 426 R HN -0.683 7.593 8.270 0.010 0.000 0.444 427 D N 7.546 127.905 120.400 -0.068 0.000 2.325 427 D HA 0.253 nan 4.640 nan 0.000 0.251 427 D C -0.285 175.862 176.300 -0.256 0.000 1.196 427 D CA -2.882 51.051 54.000 -0.113 0.000 0.866 427 D CB 0.772 41.562 40.800 -0.017 0.000 1.101 427 D HN 0.242 8.591 8.370 -0.036 0.000 0.476 428 P HA -0.261 nan 4.420 nan 0.000 0.217 428 P C 1.297 178.210 177.300 -0.646 0.000 1.148 428 P CA 2.088 64.579 63.100 -1.015 0.000 0.834 428 P CB 0.179 31.132 31.700 -1.246 0.000 0.783 429 F N -2.881 116.830 119.950 -0.399 0.000 2.234 429 F HA -0.242 nan 4.527 nan 0.000 0.299 429 F C 0.818 176.363 175.800 -0.424 0.000 1.087 429 F CA 2.215 59.914 58.000 -0.502 0.000 1.340 429 F CB -0.022 38.648 39.000 -0.551 0.000 1.031 429 F HN 0.228 8.683 8.300 -0.306 -0.339 0.500 430 D N -4.973 115.398 120.400 -0.048 0.000 2.738 430 D HA 0.119 nan 4.640 nan 0.000 0.246 430 D C -1.398 174.895 176.300 -0.012 0.000 1.270 430 D CA -0.830 53.167 54.000 -0.006 0.000 0.833 430 D CB -1.062 39.769 40.800 0.052 0.000 1.040 430 D HN -0.255 7.978 8.370 -0.060 0.101 0.487 431 A N 0.000 122.798 122.820 -0.037 0.000 2.254 431 A HA 0.000 nan 4.320 nan 0.000 0.244 431 A CA 0.000 52.045 52.037 0.014 0.000 0.836 431 A CB 0.000 19.017 19.000 0.028 0.000 0.831 431 A HN 0.000 8.107 8.150 -0.084 -0.007 0.486