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 2gtr_1_B DATA FIRST_RESID 4 DATA SEQUENCE YRDIVVRKQD GFTHILLSTK SSENNSLNPE VMREVQSALS TAAADDSKLV DATA SEQUENCE LLSAVGSVFC CGLDFIYFIR RLTDDRKRES TKMAEAIRNF VNTFIQFKKP DATA SEQUENCE IIVAVNGPAI GLGASILPLC DVVWANEKAW FQTPYTTFGQ SPDGCSTVMF DATA SEQUENCE PKIMGGASAN EMLLSGRKLT AQEACGKGLV SQVFWPGTFT QEVMVRIKEL DATA SEQUENCE ASCNPVVLEE SKALVRCNMK MELEQANERE CEVLKKIWGS AQGMDSMLKY DATA SEQUENCE LQRKIDEF 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.886 175.900 -0.023 0.000 1.272 4 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 4 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 5 R N 0.351 120.933 120.500 0.136 0.000 2.127 5 R HA 0.043 4.383 4.340 -0.001 0.000 0.217 5 R C -0.062 176.261 176.300 0.038 0.000 1.074 5 R CA 1.714 57.850 56.100 0.060 0.000 0.991 5 R CB 0.312 30.631 30.300 0.031 0.000 0.895 5 R HN 0.723 nan 8.270 nan 0.000 0.450 6 D N 0.082 120.500 120.400 0.031 0.000 2.433 6 D HA 0.149 4.788 4.640 -0.001 0.000 0.211 6 D C 0.313 176.585 176.300 -0.048 0.000 1.114 6 D CA 0.191 54.177 54.000 -0.023 0.000 0.837 6 D CB 0.831 41.597 40.800 -0.056 0.000 0.984 6 D HN 0.334 nan 8.370 nan 0.000 0.505 7 I N -2.665 117.884 120.570 -0.035 0.000 2.894 7 I HA 0.538 4.707 4.170 -0.001 0.000 0.302 7 I C -1.038 175.068 176.117 -0.018 0.000 1.188 7 I CA -1.121 60.132 61.300 -0.077 0.000 1.014 7 I CB 2.635 40.519 38.000 -0.194 0.000 1.242 7 I HN -0.451 nan 8.210 nan 0.000 0.430 8 V N 4.780 124.670 119.914 -0.040 0.000 2.384 8 V HA 0.461 4.580 4.120 -0.001 0.000 0.287 8 V C -0.163 175.912 176.094 -0.033 0.000 1.020 8 V CA -0.570 61.721 62.300 -0.016 0.000 0.850 8 V CB 1.680 33.474 31.823 -0.049 0.000 0.987 8 V HN 0.546 nan 8.190 nan 0.000 0.436 9 V N 6.501 126.437 119.914 0.036 0.000 2.384 9 V HA 0.562 4.681 4.120 -0.001 0.000 0.287 9 V C -0.031 176.083 176.094 0.032 0.000 1.020 9 V CA -0.730 61.594 62.300 0.041 0.000 0.850 9 V CB 1.640 33.534 31.823 0.119 0.000 0.987 9 V HN 0.799 nan 8.190 nan 0.000 0.436 10 R N 3.558 124.064 120.500 0.010 0.000 2.439 10 R HA 0.497 4.836 4.340 -0.001 0.000 0.310 10 R C -0.672 175.588 176.300 -0.066 0.000 0.955 10 R CA -0.782 55.307 56.100 -0.018 0.000 0.853 10 R CB 2.491 32.779 30.300 -0.021 0.000 1.171 10 R HN 0.605 nan 8.270 nan 0.000 0.449 11 K N 3.923 124.276 120.400 -0.077 0.000 2.263 11 K HA 0.165 4.485 4.320 -0.001 0.000 0.272 11 K C -0.852 175.646 176.600 -0.171 0.000 1.033 11 K CA -0.339 55.872 56.287 -0.126 0.000 0.884 11 K CB 0.878 33.349 32.500 -0.049 0.000 1.107 11 K HN 0.668 nan 8.250 nan 0.000 0.460 12 Q N 3.524 123.137 119.800 -0.311 0.000 2.647 12 Q HA 0.144 4.484 4.340 -0.001 0.000 0.283 12 Q C -1.400 174.432 176.000 -0.280 0.000 0.943 12 Q CA -0.593 55.068 55.803 -0.236 0.000 0.813 12 Q CB 0.881 29.515 28.738 -0.172 0.000 1.477 12 Q HN 0.675 nan 8.270 nan 0.000 0.393 13 D N 0.842 121.191 120.400 -0.085 0.000 2.772 13 D HA -0.187 4.453 4.640 -0.001 0.000 0.233 13 D C 0.871 177.255 176.300 0.139 0.000 1.143 13 D CA 2.277 56.301 54.000 0.040 0.000 0.700 13 D CB -1.642 39.227 40.800 0.115 0.000 1.076 13 D HN 1.342 nan 8.370 nan 0.000 0.430 14 G N -0.553 108.292 108.800 0.075 0.000 2.159 14 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.256 14 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.256 14 G C 0.158 175.194 174.900 0.227 0.000 0.977 14 G CA 0.676 45.855 45.100 0.132 0.000 0.652 14 G HN 0.893 nan 8.290 nan 0.000 0.531 15 F N -1.083 118.893 119.950 0.044 0.000 2.626 15 F HA 0.816 5.342 4.527 -0.001 0.000 0.311 15 F C -0.369 175.475 175.800 0.073 0.000 1.088 15 F CA -1.003 57.030 58.000 0.055 0.000 0.949 15 F CB 1.106 40.131 39.000 0.043 0.000 1.322 15 F HN 0.022 nan 8.300 nan 0.000 0.461 16 T N 1.023 115.685 114.554 0.180 0.000 2.767 16 T HA 0.224 4.574 4.350 -0.001 0.000 0.284 16 T C -1.294 173.579 174.700 0.288 0.000 0.973 16 T CA -0.258 61.896 62.100 0.090 0.000 0.996 16 T CB 0.182 69.121 68.868 0.118 0.000 0.927 16 T HN 0.757 nan 8.240 nan 0.000 0.456 17 H N 3.605 122.716 119.070 0.067 0.000 2.597 17 H HA 0.484 5.039 4.556 -0.001 0.000 0.303 17 H C -0.559 174.833 175.328 0.106 0.000 1.057 17 H CA -0.851 55.321 56.048 0.207 0.000 1.261 17 H CB 0.368 30.262 29.762 0.221 0.000 1.397 17 H HN 0.480 nan 8.280 nan 0.000 0.461 18 I N 6.911 127.683 120.570 0.337 0.000 2.321 18 I HA 0.114 4.284 4.170 -0.001 0.000 0.291 18 I C -0.881 175.288 176.117 0.088 0.000 0.998 18 I CA -0.657 60.707 61.300 0.107 0.000 1.227 18 I CB 1.228 39.254 38.000 0.044 0.000 1.368 18 I HN 0.403 nan 8.210 nan 0.000 0.466 19 L N 7.268 128.446 121.223 -0.075 0.000 2.296 19 L HA 0.456 4.796 4.340 -0.001 0.000 0.286 19 L C -0.249 176.580 176.870 -0.069 0.000 1.023 19 L CA -0.254 54.538 54.840 -0.079 0.000 0.812 19 L CB 1.350 43.301 42.059 -0.180 0.000 1.223 19 L HN 0.425 nan 8.230 nan 0.000 0.421 20 L N 2.439 123.617 121.223 -0.074 0.000 2.360 20 L HA 0.379 4.718 4.340 -0.001 0.000 0.276 20 L C 0.489 177.303 176.870 -0.094 0.000 1.121 20 L CA 0.209 54.977 54.840 -0.121 0.000 0.845 20 L CB 1.112 43.035 42.059 -0.227 0.000 1.143 20 L HN 0.677 nan 8.230 nan 0.000 0.452 21 S N 1.153 116.805 115.700 -0.080 0.000 2.680 21 S HA 0.136 4.605 4.470 -0.001 0.000 0.140 21 S C -0.195 174.375 174.600 -0.050 0.000 1.357 21 S CA -0.707 57.460 58.200 -0.055 0.000 1.201 21 S CB 0.304 63.482 63.200 -0.036 0.000 1.547 21 S HN 0.743 nan 8.310 nan 0.000 0.411 22 T N 0.699 115.216 114.554 -0.061 0.000 2.913 22 T HA 0.466 4.816 4.350 -0.001 0.000 0.297 22 T C 0.965 175.644 174.700 -0.035 0.000 1.029 22 T CA -0.425 61.640 62.100 -0.059 0.000 1.104 22 T CB 1.193 70.013 68.868 -0.080 0.000 0.964 22 T HN 0.367 nan 8.240 nan 0.000 0.532 23 K N 1.039 121.423 120.400 -0.028 0.000 2.329 23 K HA 0.067 4.386 4.320 -0.001 0.000 0.198 23 K C 2.228 178.821 176.600 -0.011 0.000 1.085 23 K CA 0.753 57.032 56.287 -0.013 0.000 0.961 23 K CB 0.194 32.691 32.500 -0.006 0.000 0.971 23 K HN 0.766 nan 8.250 nan 0.000 0.502 24 S N 1.071 116.758 115.700 -0.023 0.000 2.701 24 S HA 0.043 4.513 4.470 -0.001 0.000 0.220 24 S C 0.396 174.986 174.600 -0.016 0.000 0.954 24 S CA -0.392 57.799 58.200 -0.015 0.000 0.936 24 S CB -0.351 62.832 63.200 -0.029 0.000 0.777 24 S HN 0.168 nan 8.310 nan 0.000 0.518 25 S N -0.325 115.362 115.700 -0.021 0.000 2.550 25 S HA 0.476 4.945 4.470 -0.001 0.000 0.270 25 S C -1.292 173.312 174.600 0.008 0.000 1.145 25 S CA -1.110 57.084 58.200 -0.009 0.000 0.852 25 S CB 0.942 64.108 63.200 -0.056 0.000 1.119 25 S HN 0.345 nan 8.310 nan 0.000 0.465 26 E N 1.682 121.906 120.200 0.041 0.000 2.373 26 E HA 0.278 4.628 4.350 -0.001 0.000 0.267 26 E C -0.283 176.341 176.600 0.040 0.000 1.032 26 E CA -0.477 55.954 56.400 0.051 0.000 0.889 26 E CB 0.106 29.864 29.700 0.095 0.000 0.984 26 E HN 0.604 nan 8.360 nan 0.000 0.425 27 N N 3.120 121.832 118.700 0.019 0.000 2.740 27 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 27 N C -0.837 174.655 175.510 -0.030 0.000 1.062 27 N CA 0.665 53.716 53.050 0.002 0.000 0.704 27 N CB -1.223 37.282 38.487 0.030 0.000 0.968 27 N HN 0.635 nan 8.380 nan 0.000 0.547 28 N N -2.180 116.487 118.700 -0.055 0.000 2.708 28 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 28 N C -0.055 175.390 175.510 -0.109 0.000 1.097 28 N CA 1.383 54.370 53.050 -0.104 0.000 0.710 28 N CB -1.379 37.011 38.487 -0.162 0.000 1.032 28 N HN 0.803 nan 8.380 nan 0.000 0.551 29 S N -0.756 114.903 115.700 -0.068 0.000 2.617 29 S HA 0.588 5.057 4.470 -0.001 0.000 0.269 29 S C 0.459 174.964 174.600 -0.158 0.000 1.292 29 S CA -0.758 57.400 58.200 -0.070 0.000 1.010 29 S CB 1.638 64.843 63.200 0.008 0.000 0.944 29 S HN 0.257 nan 8.310 nan 0.000 0.536 30 L N 2.968 124.062 121.223 -0.215 0.000 2.277 30 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 30 L C -0.113 176.518 176.870 -0.399 0.000 1.028 30 L CA -0.723 53.917 54.840 -0.334 0.000 0.835 30 L CB 0.310 42.112 42.059 -0.427 0.000 1.215 30 L HN 0.809 nan 8.230 nan 0.000 0.425 31 N N 2.916 121.353 118.700 -0.438 0.000 2.502 31 N HA 0.514 5.254 4.740 -0.001 0.000 0.280 31 N C -2.321 172.880 175.510 -0.515 0.000 1.223 31 N CA -2.102 50.590 53.050 -0.596 0.000 0.966 31 N CB 0.439 38.356 38.487 -0.951 0.000 1.203 31 N HN 0.000 nan 8.380 nan 0.000 0.565 32 P HA -0.209 nan 4.420 nan 0.000 0.216 32 P C 0.999 178.155 177.300 -0.238 0.000 1.150 32 P CA 1.318 64.239 63.100 -0.299 0.000 0.837 32 P CB 0.186 31.771 31.700 -0.192 0.000 0.786 33 E N -0.041 120.000 120.200 -0.265 0.000 2.021 33 E HA -0.192 4.157 4.350 -0.001 0.000 0.200 33 E C 1.801 178.307 176.600 -0.157 0.000 1.015 33 E CA 1.903 58.200 56.400 -0.171 0.000 0.824 33 E CB -0.585 29.016 29.700 -0.165 0.000 0.762 33 E HN -0.071 nan 8.360 nan 0.000 0.454 34 V N 1.214 120.999 119.914 -0.215 0.000 2.324 34 V HA -0.335 3.784 4.120 -0.001 0.000 0.250 34 V C 2.579 178.550 176.094 -0.204 0.000 1.060 34 V CA 2.334 64.514 62.300 -0.199 0.000 1.042 34 V CB -0.577 31.104 31.823 -0.237 0.000 0.650 34 V HN 0.391 nan 8.190 nan 0.000 0.450 35 M N -0.880 118.539 119.600 -0.301 0.000 2.117 35 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 35 M C 2.489 178.780 176.300 -0.015 0.000 1.065 35 M CA 1.867 56.980 55.300 -0.312 0.000 1.114 35 M CB -0.486 31.819 32.600 -0.492 0.000 1.361 35 M HN 0.173 nan 8.290 nan 0.000 0.408 36 R N 0.197 120.673 120.500 -0.041 0.000 2.096 36 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 36 R C 2.016 178.331 176.300 0.026 0.000 1.127 36 R CA 1.505 57.614 56.100 0.016 0.000 0.968 36 R CB -0.270 30.035 30.300 0.008 0.000 0.861 36 R HN 0.499 nan 8.270 nan 0.000 0.440 37 E N -0.139 120.055 120.200 -0.010 0.000 2.077 37 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 37 E C 2.031 178.498 176.600 -0.222 0.000 0.989 37 E CA 1.347 57.700 56.400 -0.078 0.000 0.800 37 E CB -0.006 29.625 29.700 -0.115 0.000 0.746 37 E HN 0.078 nan 8.360 nan 0.000 0.452 38 V N 1.383 121.232 119.914 -0.108 0.000 2.287 38 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 38 V C 2.262 178.313 176.094 -0.073 0.000 1.053 38 V CA 1.997 64.261 62.300 -0.060 0.000 1.027 38 V CB -0.536 31.400 31.823 0.189 0.000 0.646 38 V HN 0.267 nan 8.190 nan 0.000 0.447 39 Q N -0.415 119.395 119.800 0.017 0.000 2.135 39 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 39 Q C 2.526 178.515 176.000 -0.018 0.000 0.981 39 Q CA 1.928 57.718 55.803 -0.021 0.000 0.856 39 Q CB -0.324 28.448 28.738 0.057 0.000 0.902 39 Q HN 0.663 nan 8.270 nan 0.000 0.425 40 S N 0.211 115.921 115.700 0.017 0.000 2.355 40 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 40 S C 2.035 176.684 174.600 0.081 0.000 1.031 40 S CA 1.050 59.304 58.200 0.089 0.000 0.993 40 S CB -0.214 63.117 63.200 0.218 0.000 0.859 40 S HN 0.430 nan 8.310 nan 0.000 0.453 41 A N 1.263 124.048 122.820 -0.058 0.000 1.972 41 A HA 0.097 4.417 4.320 -0.001 0.000 0.219 41 A C 2.258 179.826 177.584 -0.026 0.000 1.169 41 A CA 1.387 53.384 52.037 -0.067 0.000 0.635 41 A CB -0.728 18.107 19.000 -0.275 0.000 0.810 41 A HN 0.592 nan 8.150 nan 0.000 0.446 42 L N -1.196 119.972 121.223 -0.093 0.000 2.072 42 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 42 L C 2.876 179.839 176.870 0.156 0.000 1.079 42 L CA 1.297 56.077 54.840 -0.101 0.000 0.752 42 L CB -0.438 41.372 42.059 -0.415 0.000 0.906 42 L HN 0.457 nan 8.230 nan 0.000 0.436 43 S N -0.759 114.996 115.700 0.092 0.000 2.374 43 S HA -0.220 4.249 4.470 -0.001 0.000 0.227 43 S C 1.976 176.638 174.600 0.104 0.000 1.037 43 S CA 2.195 60.458 58.200 0.104 0.000 1.024 43 S CB -0.175 63.065 63.200 0.067 0.000 0.861 43 S HN 0.446 nan 8.310 nan 0.000 0.456 44 T N 1.629 116.245 114.554 0.104 0.000 2.770 44 T HA 0.127 4.476 4.350 -0.001 0.000 0.263 44 T C 2.095 176.856 174.700 0.102 0.000 1.039 44 T CA 1.135 63.291 62.100 0.094 0.000 1.142 44 T CB -0.628 68.303 68.868 0.106 0.000 0.868 44 T HN 0.493 nan 8.240 nan 0.000 0.435 45 A N 1.480 124.385 122.820 0.141 0.000 1.940 45 A HA 0.119 4.439 4.320 -0.001 0.000 0.219 45 A C 2.588 180.273 177.584 0.168 0.000 1.176 45 A CA 1.828 53.974 52.037 0.181 0.000 0.631 45 A CB -0.991 18.157 19.000 0.246 0.000 0.814 45 A HN 0.501 nan 8.150 nan 0.000 0.446 46 A N -0.467 122.458 122.820 0.175 0.000 1.930 46 A HA 0.225 4.544 4.320 -0.001 0.000 0.217 46 A C 2.383 179.932 177.584 -0.059 0.000 1.175 46 A CA 1.944 53.942 52.037 -0.065 0.000 0.627 46 A CB -0.712 18.246 19.000 -0.070 0.000 0.815 46 A HN 1.031 nan 8.150 nan 0.000 0.443 47 A N 0.068 122.889 122.820 0.002 0.000 2.081 47 A HA 0.218 4.537 4.320 -0.001 0.000 0.214 47 A C 1.117 178.703 177.584 0.004 0.000 1.158 47 A CA 1.004 53.038 52.037 -0.004 0.000 0.724 47 A CB -0.333 18.671 19.000 0.008 0.000 0.826 47 A HN 0.663 nan 8.150 nan 0.000 0.463 48 D N -0.086 120.327 120.400 0.021 0.000 2.469 48 D HA 0.179 4.818 4.640 -0.001 0.000 0.278 48 D C 0.037 176.347 176.300 0.017 0.000 1.231 48 D CA 0.179 54.192 54.000 0.021 0.000 1.075 48 D CB -0.016 40.802 40.800 0.030 0.000 1.121 48 D HN 0.138 nan 8.370 nan 0.000 0.571 49 D N -1.586 118.826 120.400 0.020 0.000 2.336 49 D HA 0.056 4.695 4.640 -0.001 0.000 0.228 49 D C -0.303 176.019 176.300 0.037 0.000 1.120 49 D CA -0.488 53.524 54.000 0.020 0.000 0.839 49 D CB -0.610 40.200 40.800 0.015 0.000 0.932 49 D HN 0.124 nan 8.370 nan 0.000 0.509 50 S N 0.464 116.196 115.700 0.053 0.000 2.552 50 S HA 0.017 4.487 4.470 -0.001 0.000 0.289 50 S C 1.165 175.819 174.600 0.091 0.000 1.304 50 S CA -0.199 58.055 58.200 0.090 0.000 1.063 50 S CB 1.297 64.572 63.200 0.124 0.000 0.848 50 S HN 0.242 nan 8.310 nan 0.000 0.499 51 K N 0.804 121.275 120.400 0.118 0.000 2.262 51 K HA 0.144 4.464 4.320 -0.001 0.000 0.200 51 K C 0.145 176.808 176.600 0.105 0.000 1.049 51 K CA 0.616 56.958 56.287 0.092 0.000 0.979 51 K CB -0.184 32.368 32.500 0.088 0.000 0.773 51 K HN 0.583 nan 8.250 nan 0.000 0.474 52 L N -4.594 116.729 121.223 0.167 0.000 2.765 52 L HA 0.526 4.865 4.340 -0.001 0.000 0.263 52 L C -1.047 175.975 176.870 0.253 0.000 1.068 52 L CA -1.247 53.701 54.840 0.180 0.000 0.903 52 L CB 1.325 43.444 42.059 0.100 0.000 1.512 52 L HN -0.414 nan 8.230 nan 0.000 0.404 53 V N 1.661 121.712 119.914 0.229 0.000 2.448 53 V HA 0.579 4.698 4.120 -0.001 0.000 0.295 53 V C -0.699 175.479 176.094 0.141 0.000 1.025 53 V CA -0.416 62.008 62.300 0.207 0.000 0.859 53 V CB 1.630 33.509 31.823 0.093 0.000 0.988 53 V HN 0.731 nan 8.190 nan 0.000 0.431 54 L N 6.377 127.716 121.223 0.194 0.000 2.264 54 L HA 0.637 4.976 4.340 -0.001 0.000 0.289 54 L C -0.780 176.227 176.870 0.227 0.000 1.044 54 L CA -0.107 54.781 54.840 0.080 0.000 0.807 54 L CB 1.246 43.207 42.059 -0.164 0.000 1.192 54 L HN 0.620 nan 8.230 nan 0.000 0.425 55 L N 5.863 127.216 121.223 0.217 0.000 2.287 55 L HA 0.808 5.147 4.340 -0.001 0.000 0.287 55 L C -0.166 176.954 176.870 0.417 0.000 1.022 55 L CA 0.505 55.529 54.840 0.307 0.000 0.814 55 L CB 1.223 43.447 42.059 0.274 0.000 1.217 55 L HN 0.899 nan 8.230 nan 0.000 0.420 56 S N 3.553 119.524 115.700 0.452 0.000 2.903 56 S HA 1.034 5.503 4.470 -0.001 0.000 0.314 56 S C -0.788 173.983 174.600 0.284 0.000 1.177 56 S CA -0.284 58.214 58.200 0.497 0.000 0.859 56 S CB 1.216 64.732 63.200 0.527 0.000 1.265 56 S HN 1.147 nan 8.310 nan 0.000 0.584 57 A N -0.005 122.968 122.820 0.255 0.000 2.539 57 A HA 0.758 5.077 4.320 -0.001 0.000 0.296 57 A C -1.225 176.414 177.584 0.092 0.000 1.073 57 A CA -0.712 51.370 52.037 0.074 0.000 0.700 57 A CB 1.578 20.572 19.000 -0.011 0.000 1.296 57 A HN 0.994 nan 8.150 nan 0.000 0.405 58 V N 1.693 121.623 119.914 0.027 0.000 2.439 58 V HA 0.725 4.844 4.120 -0.001 0.000 0.282 58 V C 0.968 177.075 176.094 0.021 0.000 1.039 58 V CA 1.247 63.565 62.300 0.030 0.000 0.913 58 V CB 0.478 32.303 31.823 0.004 0.000 0.983 58 V HN 2.317 nan 8.190 nan 0.000 0.460 59 G N 4.309 113.130 108.800 0.035 0.000 2.526 59 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.250 59 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.250 59 G C 0.446 175.360 174.900 0.023 0.000 1.289 59 G CA 0.047 45.160 45.100 0.021 0.000 0.947 59 G HN 1.386 nan 8.290 nan 0.000 0.517 60 S N -1.681 114.022 115.700 0.006 0.000 2.556 60 S HA 0.511 4.980 4.470 -0.001 0.000 0.216 60 S C 0.557 175.135 174.600 -0.037 0.000 0.970 60 S CA 0.961 59.160 58.200 -0.003 0.000 0.912 60 S CB 0.489 63.690 63.200 0.003 0.000 0.790 60 S HN 1.495 nan 8.310 nan 0.000 0.504 61 V N 2.530 122.419 119.914 -0.041 0.000 2.531 61 V HA 0.429 4.548 4.120 -0.001 0.000 0.301 61 V C 0.397 176.469 176.094 -0.036 0.000 1.034 61 V CA -0.939 61.312 62.300 -0.082 0.000 0.865 61 V CB 1.277 33.045 31.823 -0.090 0.000 0.995 61 V HN 0.360 nan 8.190 nan 0.000 0.424 62 F N 3.940 123.790 119.950 -0.166 0.000 2.022 62 F HA 0.061 4.587 4.527 -0.001 0.000 0.293 62 F C 0.923 176.685 175.800 -0.064 0.000 1.142 62 F CA 1.518 59.459 58.000 -0.099 0.000 1.177 62 F CB 0.270 39.198 39.000 -0.120 0.000 0.982 62 F HN 0.561 nan 8.300 nan 0.000 0.473 63 C N 1.564 120.783 119.300 -0.136 0.000 2.924 63 C HA 0.307 4.767 4.460 -0.001 0.000 0.400 63 C C 0.807 175.790 174.990 -0.012 0.000 1.032 63 C CA -1.141 57.770 59.018 -0.179 0.000 1.236 63 C CB -0.509 27.047 27.740 -0.306 0.000 1.660 63 C HN 0.727 nan 8.230 nan 0.000 0.510 64 C N 4.606 123.911 119.300 0.009 0.000 2.454 64 C HA 0.638 5.097 4.460 -0.001 0.000 0.321 64 C C 1.512 176.619 174.990 0.195 0.000 1.299 64 C CA 0.595 59.680 59.018 0.112 0.000 1.683 64 C CB -2.187 25.649 27.740 0.161 0.000 1.772 64 C HN 2.336 nan 8.230 nan 0.000 0.596 65 G N 1.007 109.876 108.800 0.115 0.000 2.499 65 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.232 65 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.232 65 G C -0.442 174.475 174.900 0.028 0.000 1.251 65 G CA -0.126 45.046 45.100 0.120 0.000 0.917 65 G HN 0.827 nan 8.290 nan 0.000 0.580 66 L N 1.298 122.520 121.223 -0.002 0.000 2.490 66 L HA 0.231 4.570 4.340 -0.001 0.000 0.274 66 L C 0.290 176.953 176.870 -0.346 0.000 1.201 66 L CA 0.008 54.661 54.840 -0.312 0.000 0.869 66 L CB 0.438 42.116 42.059 -0.636 0.000 1.123 66 L HN 0.707 nan 8.230 nan 0.000 0.484 67 D N 4.315 124.499 120.400 -0.360 0.000 2.416 67 D HA -0.018 4.622 4.640 -0.001 0.000 0.240 67 D C 0.699 176.821 176.300 -0.296 0.000 1.250 67 D CA 0.132 54.001 54.000 -0.218 0.000 0.967 67 D CB 0.181 40.871 40.800 -0.182 0.000 1.059 67 D HN 0.327 nan 8.370 nan 0.000 0.512 68 F N 2.196 121.928 119.950 -0.364 0.000 2.456 68 F HA 0.052 4.578 4.527 -0.001 0.000 0.298 68 F C 2.082 177.694 175.800 -0.313 0.000 1.104 68 F CA 0.202 57.903 58.000 -0.499 0.000 1.435 68 F CB -0.101 38.121 39.000 -1.298 0.000 1.078 68 F HN 0.384 nan 8.300 nan 0.000 0.546 69 I N -1.220 119.318 120.570 -0.052 0.000 2.179 69 I HA -0.351 3.819 4.170 -0.001 0.000 0.242 69 I C 2.334 178.471 176.117 0.033 0.000 1.088 69 I CA 1.519 62.834 61.300 0.025 0.000 1.357 69 I CB -0.593 37.460 38.000 0.088 0.000 1.051 69 I HN 0.100 nan 8.210 nan 0.000 0.409 70 Y N 0.723 120.986 120.300 -0.061 0.000 2.165 70 Y HA -0.353 4.197 4.550 -0.001 0.000 0.286 70 Y C 2.387 178.272 175.900 -0.024 0.000 1.155 70 Y CA 1.696 59.762 58.100 -0.056 0.000 1.164 70 Y CB -0.291 38.118 38.460 -0.084 0.000 0.978 70 Y HN 0.119 nan 8.280 nan 0.000 0.513 71 F N 0.504 120.408 119.950 -0.076 0.000 2.146 71 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 71 F C 1.989 177.642 175.800 -0.244 0.000 1.096 71 F CA 1.376 59.250 58.000 -0.210 0.000 1.275 71 F CB -0.846 37.932 39.000 -0.369 0.000 1.008 71 F HN 0.086 nan 8.300 nan 0.000 0.480 72 I N -0.142 120.311 120.570 -0.195 0.000 2.315 72 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 72 I C 2.560 178.538 176.117 -0.233 0.000 1.117 72 I CA 1.058 62.193 61.300 -0.274 0.000 1.404 72 I CB -0.404 37.499 38.000 -0.161 0.000 1.071 72 I HN 0.028 nan 8.210 nan 0.000 0.419 73 R N 0.299 120.676 120.500 -0.204 0.000 2.083 73 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 73 R C 2.433 178.579 176.300 -0.257 0.000 1.137 73 R CA 1.207 57.175 56.100 -0.220 0.000 0.951 73 R CB -0.240 29.917 30.300 -0.239 0.000 0.851 73 R HN 0.255 nan 8.270 nan 0.000 0.434 74 R N 0.656 120.966 120.500 -0.316 0.000 2.092 74 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 74 R C 2.288 178.463 176.300 -0.209 0.000 1.119 74 R CA 1.037 56.991 56.100 -0.243 0.000 0.970 74 R CB -0.671 29.523 30.300 -0.176 0.000 0.864 74 R HN 0.303 nan 8.270 nan 0.000 0.440 75 L N 0.865 121.906 121.223 -0.303 0.000 2.141 75 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 75 L C 2.596 179.337 176.870 -0.216 0.000 1.094 75 L CA 1.697 56.337 54.840 -0.333 0.000 0.763 75 L CB -0.778 40.945 42.059 -0.560 0.000 0.908 75 L HN 0.319 nan 8.230 nan 0.000 0.437 76 T N -3.619 110.822 114.554 -0.189 0.000 2.788 76 T HA -0.217 4.133 4.350 -0.001 0.000 0.268 76 T C 1.489 176.126 174.700 -0.105 0.000 1.044 76 T CA 1.454 63.476 62.100 -0.131 0.000 1.139 76 T CB -0.211 68.589 68.868 -0.113 0.000 0.867 76 T HN 0.222 nan 8.240 nan 0.000 0.454 77 D N 1.758 122.091 120.400 -0.111 0.000 2.096 77 D HA -0.046 4.593 4.640 -0.001 0.000 0.200 77 D C 0.331 176.589 176.300 -0.070 0.000 0.980 77 D CA 1.273 55.222 54.000 -0.085 0.000 0.860 77 D CB -0.236 40.511 40.800 -0.089 0.000 1.005 77 D HN 0.412 nan 8.370 nan 0.000 0.449 78 D N -0.542 119.816 120.400 -0.070 0.000 2.389 78 D HA 0.141 4.780 4.640 -0.001 0.000 0.256 78 D C 0.723 176.992 176.300 -0.052 0.000 1.239 78 D CA -0.361 53.610 54.000 -0.048 0.000 0.925 78 D CB 0.690 41.474 40.800 -0.026 0.000 1.145 78 D HN -0.012 nan 8.370 nan 0.000 0.542 79 R N 2.529 122.990 120.500 -0.065 0.000 2.115 79 R HA -0.182 4.158 4.340 -0.001 0.000 0.239 79 R C 1.627 177.924 176.300 -0.005 0.000 1.133 79 R CA 1.173 57.230 56.100 -0.071 0.000 0.935 79 R CB 0.191 30.455 30.300 -0.060 0.000 0.853 79 R HN 0.281 nan 8.270 nan 0.000 0.433 80 K N 0.550 120.961 120.400 0.019 0.000 1.991 80 K HA -0.192 4.128 4.320 -0.001 0.000 0.212 80 K C 2.182 178.822 176.600 0.067 0.000 1.049 80 K CA 1.575 57.895 56.287 0.053 0.000 0.932 80 K CB -0.415 32.109 32.500 0.040 0.000 0.717 80 K HN 0.180 nan 8.250 nan 0.000 0.441 81 R N 0.596 121.122 120.500 0.043 0.000 2.096 81 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 81 R C 1.833 178.174 176.300 0.069 0.000 1.127 81 R CA 1.441 57.570 56.100 0.048 0.000 0.968 81 R CB 0.097 30.413 30.300 0.027 0.000 0.861 81 R HN 0.134 nan 8.270 nan 0.000 0.440 82 E N -0.066 120.172 120.200 0.063 0.000 2.170 82 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 82 E C 1.970 178.690 176.600 0.201 0.000 0.981 82 E CA 1.263 57.720 56.400 0.094 0.000 0.830 82 E CB 0.027 29.750 29.700 0.039 0.000 0.775 82 E HN 0.420 nan 8.360 nan 0.000 0.470 83 S N 0.445 116.277 115.700 0.219 0.000 2.368 83 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 83 S C 2.109 176.948 174.600 0.399 0.000 1.030 83 S CA 1.708 60.141 58.200 0.389 0.000 0.999 83 S CB -0.645 62.806 63.200 0.418 0.000 0.844 83 S HN 0.110 nan 8.310 nan 0.000 0.459 84 T N 2.339 117.040 114.554 0.244 0.000 2.708 84 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 84 T C 1.825 176.610 174.700 0.143 0.000 1.037 84 T CA 1.625 63.831 62.100 0.177 0.000 1.146 84 T CB -0.320 68.617 68.868 0.114 0.000 0.865 84 T HN 0.504 nan 8.240 nan 0.000 0.435 85 K N 0.241 120.711 120.400 0.116 0.000 2.097 85 K HA 0.018 4.338 4.320 -0.001 0.000 0.205 85 K C 2.304 178.935 176.600 0.052 0.000 1.050 85 K CA 1.090 57.422 56.287 0.075 0.000 0.938 85 K CB -0.233 32.305 32.500 0.064 0.000 0.718 85 K HN 0.146 nan 8.250 nan 0.000 0.442 86 M N 1.098 120.723 119.600 0.041 0.000 2.086 86 M HA -0.107 4.372 4.480 -0.001 0.000 0.261 86 M C 2.037 178.365 176.300 0.045 0.000 1.067 86 M CA 1.640 56.870 55.300 -0.116 0.000 1.116 86 M CB -0.424 31.796 32.600 -0.634 0.000 1.348 86 M HN 0.139 nan 8.290 nan 0.000 0.407 87 A N -0.390 122.582 122.820 0.253 0.000 1.908 87 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 87 A C 2.049 179.673 177.584 0.068 0.000 1.181 87 A CA 2.067 54.202 52.037 0.164 0.000 0.627 87 A CB -0.888 18.191 19.000 0.132 0.000 0.818 87 A HN 0.684 nan 8.150 nan 0.000 0.445 88 E N -0.344 119.896 120.200 0.066 0.000 2.072 88 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 88 E C 2.394 179.019 176.600 0.042 0.000 0.982 88 E CA 0.758 57.186 56.400 0.047 0.000 0.803 88 E CB -0.313 29.414 29.700 0.046 0.000 0.755 88 E HN 0.610 nan 8.360 nan 0.000 0.453 89 A N 1.774 124.606 122.820 0.020 0.000 1.873 89 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 89 A C 2.230 179.838 177.584 0.041 0.000 1.193 89 A CA 1.411 53.448 52.037 0.001 0.000 0.629 89 A CB -0.803 18.154 19.000 -0.073 0.000 0.826 89 A HN 0.137 nan 8.150 nan 0.000 0.447 90 I N -1.056 119.529 120.570 0.025 0.000 2.127 90 I HA -0.314 3.856 4.170 -0.001 0.000 0.241 90 I C 2.739 178.939 176.117 0.139 0.000 1.075 90 I CA 2.006 63.357 61.300 0.087 0.000 1.334 90 I CB -0.386 37.639 38.000 0.042 0.000 1.040 90 I HN 0.407 nan 8.210 nan 0.000 0.405 91 R N 1.270 121.817 120.500 0.079 0.000 2.096 91 R HA -0.223 4.117 4.340 -0.001 0.000 0.240 91 R C 2.044 178.399 176.300 0.092 0.000 1.139 91 R CA 2.399 58.537 56.100 0.064 0.000 0.952 91 R CB -0.394 29.927 30.300 0.034 0.000 0.854 91 R HN 0.462 nan 8.270 nan 0.000 0.436 92 N N -0.748 118.014 118.700 0.103 0.000 2.120 92 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 92 N C 1.637 177.246 175.510 0.165 0.000 1.024 92 N CA 1.225 54.340 53.050 0.109 0.000 0.852 92 N CB -0.218 38.324 38.487 0.093 0.000 1.003 92 N HN 0.118 nan 8.380 nan 0.000 0.424 93 F N 2.032 122.011 119.950 0.049 0.000 2.046 93 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 93 F C 2.134 178.061 175.800 0.211 0.000 1.123 93 F CA 1.164 59.225 58.000 0.103 0.000 1.199 93 F CB -0.678 38.366 39.000 0.073 0.000 0.972 93 F HN -0.224 nan 8.300 nan 0.000 0.474 94 V N 0.608 120.606 119.914 0.140 0.000 2.332 94 V HA -0.357 3.762 4.120 -0.001 0.000 0.248 94 V C 2.196 178.331 176.094 0.069 0.000 1.055 94 V CA 2.234 64.561 62.300 0.045 0.000 1.038 94 V CB -1.121 30.735 31.823 0.055 0.000 0.651 94 V HN 0.439 nan 8.190 nan 0.000 0.450 95 N N 0.201 118.938 118.700 0.061 0.000 2.205 95 N HA -0.177 4.563 4.740 -0.001 0.000 0.186 95 N C 1.727 177.254 175.510 0.028 0.000 1.015 95 N CA 1.985 55.062 53.050 0.046 0.000 0.862 95 N CB -0.289 38.222 38.487 0.040 0.000 0.986 95 N HN 0.521 nan 8.380 nan 0.000 0.429 96 T N -0.558 113.987 114.554 -0.016 0.000 2.720 96 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 96 T C 1.443 176.031 174.700 -0.187 0.000 1.037 96 T CA 1.357 63.385 62.100 -0.120 0.000 1.144 96 T CB -0.517 68.196 68.868 -0.258 0.000 0.864 96 T HN 0.228 nan 8.240 nan 0.000 0.444 97 F N 0.715 120.556 119.950 -0.182 0.000 2.206 97 F HA 0.141 4.667 4.527 -0.001 0.000 0.298 97 F C 2.176 177.962 175.800 -0.024 0.000 1.090 97 F CA 0.515 58.432 58.000 -0.137 0.000 1.323 97 F CB -0.564 38.308 39.000 -0.213 0.000 1.028 97 F HN 0.100 nan 8.300 nan 0.000 0.492 98 I N -0.325 120.333 120.570 0.146 0.000 2.226 98 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 98 I C 2.178 178.344 176.117 0.082 0.000 1.100 98 I CA 1.104 62.461 61.300 0.095 0.000 1.374 98 I CB -0.401 37.635 38.000 0.059 0.000 1.057 98 I HN 0.155 nan 8.210 nan 0.000 0.413 99 Q N 0.043 119.886 119.800 0.072 0.000 2.331 99 Q HA 0.027 4.366 4.340 -0.001 0.000 0.203 99 Q C 0.609 176.652 176.000 0.071 0.000 0.944 99 Q CA 0.274 56.109 55.803 0.054 0.000 0.892 99 Q CB -0.297 28.461 28.738 0.035 0.000 0.983 99 Q HN 0.328 nan 8.270 nan 0.000 0.482 100 F N 2.277 122.187 119.950 -0.067 0.000 2.602 100 F HA -0.081 4.446 4.527 -0.001 0.000 0.385 100 F C 1.222 176.996 175.800 -0.043 0.000 1.063 100 F CA 0.672 58.624 58.000 -0.080 0.000 1.233 100 F CB 0.636 39.551 39.000 -0.141 0.000 1.067 100 F HN -0.169 nan 8.300 nan 0.000 0.564 101 K N 3.783 123.878 120.400 -0.509 0.000 2.323 101 K HA 0.069 4.388 4.320 -0.001 0.000 0.197 101 K C 0.235 176.664 176.600 -0.284 0.000 1.043 101 K CA 0.457 56.561 56.287 -0.306 0.000 0.997 101 K CB 0.244 32.588 32.500 -0.261 0.000 0.807 101 K HN 0.496 nan 8.250 nan 0.000 0.497 102 K N 1.402 121.496 120.400 -0.510 0.000 2.098 102 K HA 0.246 4.565 4.320 -0.001 0.000 0.261 102 K C -2.706 173.980 176.600 0.142 0.000 0.987 102 K CA -2.311 53.877 56.287 -0.164 0.000 0.916 102 K CB 0.904 33.301 32.500 -0.171 0.000 1.039 102 K HN -0.267 nan 8.250 nan 0.000 0.455 103 P HA 0.032 nan 4.420 nan 0.000 0.264 103 P C -0.781 176.624 177.300 0.174 0.000 1.193 103 P CA 0.403 63.574 63.100 0.119 0.000 0.763 103 P CB 0.299 32.027 31.700 0.047 0.000 0.810 104 I N 4.664 125.311 120.570 0.129 0.000 2.328 104 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 104 I C 0.060 176.167 176.117 -0.017 0.000 1.012 104 I CA -0.660 60.678 61.300 0.064 0.000 1.195 104 I CB 0.816 38.844 38.000 0.047 0.000 1.350 104 I HN 0.067 nan 8.210 nan 0.000 0.464 105 I N 7.220 127.755 120.570 -0.059 0.000 2.359 105 I HA 0.418 4.587 4.170 -0.001 0.000 0.294 105 I C 0.041 176.106 176.117 -0.087 0.000 0.987 105 I CA -0.759 60.427 61.300 -0.189 0.000 1.225 105 I CB 1.585 39.433 38.000 -0.253 0.000 1.366 105 I HN 0.143 nan 8.210 nan 0.000 0.466 106 V N 4.700 124.541 119.914 -0.121 0.000 2.495 106 V HA 0.731 4.850 4.120 -0.001 0.000 0.298 106 V C 0.241 176.377 176.094 0.069 0.000 1.031 106 V CA -0.794 61.517 62.300 0.017 0.000 0.871 106 V CB 1.702 33.510 31.823 -0.024 0.000 0.988 106 V HN 0.873 nan 8.190 nan 0.000 0.432 107 A N 4.308 127.267 122.820 0.232 0.000 2.273 107 A HA 0.782 5.101 4.320 -0.001 0.000 0.315 107 A C -0.710 177.095 177.584 0.369 0.000 1.256 107 A CA -0.482 51.820 52.037 0.442 0.000 0.851 107 A CB 1.075 20.339 19.000 0.440 0.000 1.172 107 A HN 0.687 nan 8.150 nan 0.000 0.508 108 V N 3.551 123.597 119.914 0.221 0.000 2.347 108 V HA 0.254 4.373 4.120 -0.001 0.000 0.280 108 V C 0.480 176.490 176.094 -0.140 0.000 1.021 108 V CA -0.377 61.838 62.300 -0.142 0.000 0.847 108 V CB 1.192 32.817 31.823 -0.330 0.000 0.990 108 V HN 0.922 nan 8.190 nan 0.000 0.444 109 N N 3.297 121.964 118.700 -0.054 0.000 2.187 109 N HA 0.336 5.076 4.740 -0.001 0.000 0.212 109 N C 0.172 175.588 175.510 -0.158 0.000 1.152 109 N CA 0.723 53.651 53.050 -0.203 0.000 0.872 109 N CB 1.158 39.660 38.487 0.026 0.000 1.025 109 N HN 0.843 nan 8.380 nan 0.000 0.514 110 G N -0.468 108.226 108.800 -0.176 0.000 2.489 110 G HA2 0.299 4.259 3.960 -0.001 0.000 0.305 110 G HA3 0.299 4.259 3.960 -0.001 0.000 0.305 110 G C -3.117 171.504 174.900 -0.465 0.000 1.311 110 G CA -0.781 44.171 45.100 -0.247 0.000 0.813 110 G HN -0.137 nan 8.290 nan 0.000 0.480 111 P HA 0.372 nan 4.420 nan 0.000 0.264 111 P C -0.409 176.520 177.300 -0.619 0.000 1.183 111 P CA 0.365 62.761 63.100 -1.174 0.000 0.763 111 P CB 1.011 31.739 31.700 -1.620 0.000 0.807 112 A N 4.602 127.041 122.820 -0.634 0.000 2.285 112 A HA 0.652 4.971 4.320 -0.001 0.000 0.310 112 A C -0.354 177.189 177.584 -0.069 0.000 1.266 112 A CA -0.635 51.313 52.037 -0.149 0.000 0.832 112 A CB 0.163 19.133 19.000 -0.050 0.000 1.163 112 A HN 0.441 nan 8.150 nan 0.000 0.499 113 I N 2.381 122.977 120.570 0.043 0.000 2.509 113 I HA 0.636 4.806 4.170 -0.001 0.000 0.293 113 I C 1.049 177.274 176.117 0.181 0.000 1.020 113 I CA 0.173 61.559 61.300 0.143 0.000 1.088 113 I CB 2.003 40.133 38.000 0.217 0.000 1.267 113 I HN 1.054 nan 8.210 nan 0.000 0.430 114 G N 4.142 113.015 108.800 0.121 0.000 2.536 114 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.280 114 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.280 114 G C 0.517 175.525 174.900 0.180 0.000 1.152 114 G CA 0.535 45.651 45.100 0.026 0.000 0.970 114 G HN 0.613 nan 8.290 nan 0.000 0.549 115 L N 2.386 123.759 121.223 0.250 0.000 2.191 115 L HA 0.225 4.565 4.340 -0.001 0.000 0.212 115 L C 3.005 179.998 176.870 0.205 0.000 1.103 115 L CA 3.137 58.116 54.840 0.233 0.000 0.769 115 L CB -1.009 41.163 42.059 0.188 0.000 0.908 115 L HN 1.071 nan 8.230 nan 0.000 0.438 116 G N -1.319 107.599 108.800 0.197 0.000 2.462 116 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 116 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 116 G C 1.455 176.547 174.900 0.320 0.000 1.121 116 G CA 0.755 46.002 45.100 0.246 0.000 0.758 116 G HN 0.597 nan 8.290 nan 0.000 0.559 117 A N -0.079 122.910 122.820 0.282 0.000 2.014 117 A HA 0.351 4.671 4.320 -0.001 0.000 0.210 117 A C 2.529 180.315 177.584 0.337 0.000 1.188 117 A CA 1.449 53.693 52.037 0.346 0.000 0.731 117 A CB -0.099 19.152 19.000 0.419 0.000 0.858 117 A HN 0.210 nan 8.150 nan 0.000 0.464 118 S N 0.506 116.374 115.700 0.280 0.000 2.423 118 S HA -0.091 4.378 4.470 -0.001 0.000 0.231 118 S C 1.750 176.409 174.600 0.098 0.000 1.014 118 S CA 1.279 59.594 58.200 0.192 0.000 0.965 118 S CB -0.564 62.703 63.200 0.113 0.000 0.785 118 S HN 0.730 nan 8.310 nan 0.000 0.495 119 I N -1.019 119.568 120.570 0.028 0.000 3.001 119 I HA -0.003 4.166 4.170 -0.001 0.000 0.268 119 I C 1.630 177.650 176.117 -0.162 0.000 1.267 119 I CA 0.839 62.020 61.300 -0.198 0.000 1.472 119 I CB -0.515 37.186 38.000 -0.498 0.000 1.089 119 I HN 0.164 nan 8.210 nan 0.000 0.468 120 L N 1.324 122.544 121.223 -0.005 0.000 2.056 120 L HA -0.036 4.303 4.340 -0.001 0.000 0.207 120 L C -0.165 176.687 176.870 -0.030 0.000 1.078 120 L CA 1.360 56.187 54.840 -0.022 0.000 0.749 120 L CB -1.955 40.102 42.059 -0.003 0.000 0.901 120 L HN 0.254 nan 8.230 nan 0.000 0.433 121 P HA -0.100 nan 4.420 nan 0.000 0.234 121 P C 1.575 178.881 177.300 0.010 0.000 1.167 121 P CA 1.042 64.153 63.100 0.020 0.000 0.763 121 P CB 0.079 31.840 31.700 0.100 0.000 0.835 122 L N -2.558 118.659 121.223 -0.011 0.000 2.418 122 L HA 0.023 4.362 4.340 -0.001 0.000 0.218 122 L C 1.240 178.154 176.870 0.074 0.000 1.125 122 L CA 0.166 55.016 54.840 0.018 0.000 0.835 122 L CB -0.606 41.444 42.059 -0.016 0.000 0.953 122 L HN 0.020 nan 8.230 nan 0.000 0.454 123 C N -0.172 119.149 119.300 0.035 0.000 2.574 123 C HA 0.089 4.548 4.460 -0.001 0.000 0.335 123 C C 1.832 176.825 174.990 0.005 0.000 1.493 123 C CA -0.651 58.403 59.018 0.060 0.000 2.217 123 C CB 1.068 28.825 27.740 0.027 0.000 2.056 123 C HN 0.416 nan 8.230 nan 0.000 0.607 124 D N -0.641 119.743 120.400 -0.026 0.000 2.414 124 D HA 0.118 4.757 4.640 -0.001 0.000 0.237 124 D C -0.304 175.903 176.300 -0.155 0.000 0.975 124 D CA 1.288 55.248 54.000 -0.066 0.000 0.917 124 D CB 0.300 41.075 40.800 -0.041 0.000 1.061 124 D HN 0.234 nan 8.370 nan 0.000 0.480 125 V N 1.626 121.383 119.914 -0.261 0.000 2.709 125 V HA 0.349 4.468 4.120 -0.001 0.000 0.308 125 V C -0.452 175.318 176.094 -0.539 0.000 1.062 125 V CA -0.731 61.289 62.300 -0.466 0.000 0.901 125 V CB 2.853 34.255 31.823 -0.702 0.000 1.003 125 V HN -0.166 nan 8.190 nan 0.000 0.425 126 V N 3.295 122.893 119.914 -0.526 0.000 2.443 126 V HA 0.502 4.621 4.120 -0.001 0.000 0.293 126 V C -1.182 174.727 176.094 -0.307 0.000 1.021 126 V CA -0.621 61.455 62.300 -0.374 0.000 0.848 126 V CB 1.927 33.608 31.823 -0.236 0.000 0.998 126 V HN 0.797 nan 8.190 nan 0.000 0.424 127 W N 3.087 124.419 121.300 0.054 0.000 2.478 127 W HA 0.839 5.499 4.660 -0.001 0.000 0.318 127 W C 0.086 176.774 176.519 0.283 0.000 1.062 127 W CA -0.964 56.463 57.345 0.138 0.000 1.210 127 W CB 2.089 31.736 29.460 0.311 0.000 1.325 127 W HN 0.625 nan 8.180 nan 0.000 0.496 128 A N 2.938 125.996 122.820 0.397 0.000 2.401 128 A HA 0.499 4.818 4.320 -0.001 0.000 0.310 128 A C -0.583 176.981 177.584 -0.032 0.000 1.075 128 A CA -0.890 51.254 52.037 0.178 0.000 0.746 128 A CB 1.341 20.445 19.000 0.174 0.000 1.277 128 A HN 0.666 nan 8.150 nan 0.000 0.425 129 N N 0.385 118.740 118.700 -0.576 0.000 2.530 129 N HA 0.056 4.795 4.740 -0.001 0.000 0.273 129 N C 1.013 176.430 175.510 -0.156 0.000 1.173 129 N CA -0.171 52.540 53.050 -0.565 0.000 0.967 129 N CB 0.693 38.660 38.487 -0.865 0.000 1.109 129 N HN 0.729 nan 8.380 nan 0.000 0.453 130 E N 2.149 122.336 120.200 -0.021 0.000 2.209 130 E HA -0.245 4.104 4.350 -0.001 0.000 0.196 130 E C 0.670 177.315 176.600 0.074 0.000 0.993 130 E CA 1.253 57.699 56.400 0.077 0.000 0.819 130 E CB 0.192 30.033 29.700 0.235 0.000 0.745 130 E HN 0.584 nan 8.360 nan 0.000 0.477 131 K N 0.183 120.596 120.400 0.022 0.000 2.211 131 K HA -0.003 4.317 4.320 -0.001 0.000 0.203 131 K C 1.021 177.636 176.600 0.025 0.000 1.050 131 K CA 0.445 56.753 56.287 0.034 0.000 0.945 131 K CB -0.031 32.467 32.500 -0.003 0.000 0.732 131 K HN 0.015 nan 8.250 nan 0.000 0.451 132 A N 2.132 124.903 122.820 -0.082 0.000 2.466 132 A HA 0.136 4.456 4.320 -0.001 0.000 0.238 132 A C -0.141 177.377 177.584 -0.111 0.000 1.074 132 A CA -0.073 51.814 52.037 -0.250 0.000 0.774 132 A CB 0.044 18.840 19.000 -0.341 0.000 1.015 132 A HN 0.420 nan 8.150 nan 0.000 0.498 133 W N -0.636 120.394 121.300 -0.450 0.000 3.047 133 W HA 0.747 5.407 4.660 -0.001 0.000 0.341 133 W C -2.404 173.722 176.519 -0.656 0.000 1.225 133 W CA -1.422 55.733 57.345 -0.317 0.000 1.150 133 W CB 0.840 30.240 29.460 -0.099 0.000 1.470 133 W HN 0.442 nan 8.180 nan 0.000 0.578 134 F N 1.316 121.478 119.950 0.354 0.000 2.569 134 F HA 0.495 5.021 4.527 -0.001 0.000 0.312 134 F C -0.141 175.841 175.800 0.303 0.000 1.109 134 F CA -0.762 57.350 58.000 0.187 0.000 0.919 134 F CB 2.617 41.660 39.000 0.073 0.000 1.211 134 F HN 0.352 nan 8.300 nan 0.000 0.446 135 Q N 0.938 120.984 119.800 0.408 0.000 2.386 135 Q HA 0.469 4.809 4.340 -0.001 0.000 0.274 135 Q C -1.529 174.622 176.000 0.252 0.000 1.011 135 Q CA -0.729 55.288 55.803 0.357 0.000 0.867 135 Q CB 2.583 31.590 28.738 0.448 0.000 1.409 135 Q HN 0.758 nan 8.270 nan 0.000 0.395 136 T N 0.309 114.962 114.554 0.165 0.000 3.250 136 T HA 0.449 4.799 4.350 -0.001 0.000 0.391 136 T C -2.518 172.059 174.700 -0.204 0.000 1.502 136 T CA -1.530 60.479 62.100 -0.152 0.000 1.320 136 T CB 0.930 69.769 68.868 -0.049 0.000 1.102 136 T HN 0.364 nan 8.240 nan 0.000 0.610 137 P HA 0.220 nan 4.420 nan 0.000 0.220 137 P C 0.182 177.524 177.300 0.070 0.000 1.793 137 P CA -0.555 62.569 63.100 0.039 0.000 0.917 137 P CB -0.369 31.448 31.700 0.195 0.000 1.755 138 Y N 0.950 121.358 120.300 0.181 0.000 2.097 138 Y HA -0.226 4.324 4.550 -0.001 0.000 0.282 138 Y C 2.843 178.807 175.900 0.107 0.000 1.152 138 Y CA 2.368 60.574 58.100 0.176 0.000 1.136 138 Y CB -1.961 36.573 38.460 0.124 0.000 0.975 138 Y HN 0.193 nan 8.280 nan 0.000 0.498 139 T N -4.152 110.531 114.554 0.214 0.000 2.821 139 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 139 T C 2.001 176.697 174.700 -0.006 0.000 1.046 139 T CA 1.729 63.889 62.100 0.101 0.000 1.139 139 T CB -1.061 67.849 68.868 0.070 0.000 0.871 139 T HN 0.339 nan 8.240 nan 0.000 0.454 140 T N 0.356 114.820 114.554 -0.149 0.000 2.881 140 T HA 0.030 4.379 4.350 -0.001 0.000 0.270 140 T C 0.609 175.024 174.700 -0.474 0.000 1.068 140 T CA 0.771 62.647 62.100 -0.374 0.000 1.131 140 T CB -0.584 67.946 68.868 -0.562 0.000 0.871 140 T HN 0.495 nan 8.240 nan 0.000 0.479 141 F N 0.368 120.311 119.950 -0.012 0.000 2.641 141 F HA 0.449 4.975 4.527 -0.001 0.000 0.302 141 F C 1.749 177.570 175.800 0.035 0.000 1.098 141 F CA -0.322 57.647 58.000 -0.050 0.000 1.318 141 F CB -0.191 38.682 39.000 -0.212 0.000 1.035 141 F HN 0.205 nan 8.300 nan 0.000 0.551 142 G N 1.118 110.023 108.800 0.175 0.000 2.147 142 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.244 142 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.244 142 G C 0.119 175.153 174.900 0.224 0.000 1.005 142 G CA 0.337 45.539 45.100 0.170 0.000 0.713 142 G HN 0.508 nan 8.290 nan 0.000 0.515 143 Q N 0.470 120.431 119.800 0.269 0.000 2.235 143 Q HA 0.729 5.069 4.340 -0.001 0.000 0.256 143 Q C 0.591 176.654 176.000 0.104 0.000 0.951 143 Q CA -0.032 55.927 55.803 0.259 0.000 0.890 143 Q CB 1.412 30.433 28.738 0.472 0.000 1.279 143 Q HN 0.695 nan 8.270 nan 0.000 0.444 144 S N 2.361 118.020 115.700 -0.067 0.000 2.669 144 S HA 0.645 5.115 4.470 -0.001 0.000 0.270 144 S C -2.425 171.906 174.600 -0.450 0.000 1.225 144 S CA -1.302 56.793 58.200 -0.176 0.000 0.991 144 S CB 0.824 63.910 63.200 -0.190 0.000 0.987 144 S HN 0.608 nan 8.310 nan 0.000 0.552 145 P HA 0.370 nan 4.420 nan 0.000 0.274 145 P C -0.874 175.995 177.300 -0.718 0.000 1.246 145 P CA -0.201 62.205 63.100 -1.157 0.000 0.795 145 P CB 0.360 31.680 31.700 -0.634 0.000 1.006 146 D N -1.838 118.176 120.400 -0.643 0.000 2.714 146 D HA 0.468 5.107 4.640 -0.001 0.000 0.278 146 D C 0.441 176.672 176.300 -0.115 0.000 1.102 146 D CA -0.804 53.054 54.000 -0.237 0.000 1.108 146 D CB -0.249 40.493 40.800 -0.096 0.000 1.444 146 D HN 0.556 nan 8.370 nan 0.000 0.568 147 G N -1.307 107.467 108.800 -0.043 0.000 2.225 147 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.267 147 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.267 147 G C 0.916 175.778 174.900 -0.064 0.000 1.024 147 G CA 0.324 45.404 45.100 -0.032 0.000 0.784 147 G HN 1.466 nan 8.290 nan 0.000 0.507 148 C N -1.496 117.755 119.300 -0.081 0.000 4.392 148 C HA -0.274 4.186 4.460 -0.001 0.000 0.280 148 C C 2.696 177.626 174.990 -0.100 0.000 1.381 148 C CA 1.586 60.561 59.018 -0.072 0.000 1.871 148 C CB -2.728 24.994 27.740 -0.030 0.000 1.323 148 C HN 1.975 nan 8.230 nan 0.000 0.772 149 S N 0.768 116.343 115.700 -0.209 0.000 2.447 149 S HA -0.160 4.310 4.470 -0.001 0.000 0.233 149 S C 1.599 176.041 174.600 -0.264 0.000 1.006 149 S CA 1.927 59.877 58.200 -0.417 0.000 0.957 149 S CB -0.676 61.976 63.200 -0.914 0.000 0.773 149 S HN 1.033 nan 8.310 nan 0.000 0.507 150 T N 0.596 115.042 114.554 -0.180 0.000 2.881 150 T HA -0.057 4.293 4.350 -0.001 0.000 0.270 150 T C 1.827 176.508 174.700 -0.032 0.000 1.068 150 T CA 1.264 63.304 62.100 -0.099 0.000 1.131 150 T CB -0.861 67.945 68.868 -0.103 0.000 0.871 150 T HN 0.663 nan 8.240 nan 0.000 0.479 151 V N -2.376 117.525 119.914 -0.022 0.000 2.922 151 V HA 0.296 4.415 4.120 -0.001 0.000 0.242 151 V C 2.430 178.558 176.094 0.056 0.000 1.094 151 V CA 0.164 62.472 62.300 0.014 0.000 1.106 151 V CB -0.451 31.373 31.823 0.003 0.000 0.799 151 V HN 0.169 nan 8.190 nan 0.000 0.474 152 M N -0.357 119.290 119.600 0.078 0.000 2.236 152 M HA 0.148 4.628 4.480 -0.001 0.000 0.266 152 M C 2.191 178.649 176.300 0.263 0.000 1.070 152 M CA 1.416 56.800 55.300 0.140 0.000 1.137 152 M CB -1.113 31.573 32.600 0.143 0.000 1.378 152 M HN 0.406 nan 8.290 nan 0.000 0.426 153 F N 0.841 120.797 119.950 0.010 0.000 2.102 153 F HA -0.070 4.456 4.527 -0.001 0.000 0.298 153 F C -0.299 175.504 175.800 0.005 0.000 1.105 153 F CA 0.970 58.978 58.000 0.013 0.000 1.239 153 F CB -2.731 36.294 39.000 0.040 0.000 0.991 153 F HN 0.148 nan 8.300 nan 0.000 0.474 154 P HA -0.168 nan 4.420 nan 0.000 0.218 154 P C 1.353 178.689 177.300 0.059 0.000 1.148 154 P CA 1.901 65.060 63.100 0.099 0.000 0.822 154 P CB -0.110 31.635 31.700 0.075 0.000 0.784 155 K N -0.448 119.989 120.400 0.062 0.000 2.148 155 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 155 K C 2.060 178.666 176.600 0.010 0.000 1.050 155 K CA 1.347 57.654 56.287 0.033 0.000 0.942 155 K CB -0.471 32.049 32.500 0.032 0.000 0.724 155 K HN 0.307 nan 8.250 nan 0.000 0.446 156 I N -1.900 118.672 120.570 0.003 0.000 3.035 156 I HA 0.038 4.208 4.170 -0.001 0.000 0.271 156 I C 1.917 177.989 176.117 -0.075 0.000 1.190 156 I CA 0.631 61.903 61.300 -0.047 0.000 1.472 156 I CB 0.044 37.996 38.000 -0.080 0.000 1.116 156 I HN 0.006 nan 8.210 nan 0.000 0.443 157 M N 0.246 119.805 119.600 -0.067 0.000 2.289 157 M HA 0.590 5.069 4.480 -0.001 0.000 0.335 157 M C 0.639 176.919 176.300 -0.032 0.000 0.961 157 M CA 0.188 55.444 55.300 -0.075 0.000 1.018 157 M CB 0.983 33.506 32.600 -0.129 0.000 1.678 157 M HN 0.166 nan 8.290 nan 0.000 0.589 158 G N 0.631 109.427 108.800 -0.006 0.000 2.733 158 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.686 158 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.686 158 G C 0.370 175.285 174.900 0.025 0.000 1.373 158 G CA -0.467 44.638 45.100 0.008 0.000 0.838 158 G HN 0.537 nan 8.290 nan 0.000 0.588 159 G N 0.342 109.159 108.800 0.028 0.000 2.421 159 G HA2 0.238 4.197 3.960 -0.001 0.000 0.216 159 G HA3 0.238 4.197 3.960 -0.001 0.000 0.216 159 G C 2.228 177.152 174.900 0.040 0.000 1.171 159 G CA 2.907 48.031 45.100 0.040 0.000 0.775 159 G HN 2.124 nan 8.290 nan 0.000 0.543 160 A N 0.838 123.675 122.820 0.027 0.000 1.884 160 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 160 A C 2.719 180.322 177.584 0.032 0.000 1.197 160 A CA 2.663 54.715 52.037 0.026 0.000 0.637 160 A CB -0.831 18.178 19.000 0.015 0.000 0.827 160 A HN 0.345 nan 8.150 nan 0.000 0.450 161 S N -0.632 115.082 115.700 0.023 0.000 2.387 161 S HA 0.089 4.559 4.470 -0.001 0.000 0.226 161 S C 2.300 176.930 174.600 0.051 0.000 1.026 161 S CA 1.017 59.227 58.200 0.017 0.000 0.972 161 S CB -0.424 62.764 63.200 -0.019 0.000 0.814 161 S HN 0.814 nan 8.310 nan 0.000 0.477 162 A N 2.340 125.206 122.820 0.078 0.000 1.873 162 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 162 A C 1.841 179.539 177.584 0.190 0.000 1.186 162 A CA 1.755 53.900 52.037 0.181 0.000 0.616 162 A CB -0.883 18.234 19.000 0.195 0.000 0.823 162 A HN 0.584 nan 8.150 nan 0.000 0.442 163 N N -0.579 118.193 118.700 0.120 0.000 2.166 163 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 163 N C 1.853 177.424 175.510 0.102 0.000 1.019 163 N CA 1.226 54.337 53.050 0.102 0.000 0.856 163 N CB -0.158 38.369 38.487 0.066 0.000 0.993 163 N HN 0.661 nan 8.380 nan 0.000 0.426 164 E N 0.471 120.723 120.200 0.088 0.000 2.085 164 E HA -0.213 4.136 4.350 -0.001 0.000 0.194 164 E C 1.693 178.359 176.600 0.112 0.000 0.994 164 E CA 1.045 57.493 56.400 0.079 0.000 0.801 164 E CB 0.122 29.855 29.700 0.055 0.000 0.743 164 E HN 0.290 nan 8.360 nan 0.000 0.453 165 M N 0.186 119.879 119.600 0.154 0.000 2.080 165 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 165 M C 2.447 178.898 176.300 0.251 0.000 1.068 165 M CA 1.388 56.823 55.300 0.226 0.000 1.109 165 M CB -0.943 31.856 32.600 0.332 0.000 1.342 165 M HN 0.204 nan 8.290 nan 0.000 0.405 166 L N -0.939 120.441 121.223 0.261 0.000 2.209 166 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 166 L C 2.304 179.293 176.870 0.198 0.000 1.094 166 L CA 0.531 55.529 54.840 0.264 0.000 0.790 166 L CB -0.367 41.812 42.059 0.199 0.000 0.932 166 L HN 0.241 nan 8.230 nan 0.000 0.447 167 L N -1.896 119.408 121.223 0.135 0.000 2.298 167 L HA 0.059 4.399 4.340 -0.001 0.000 0.209 167 L C 2.130 179.043 176.870 0.073 0.000 1.084 167 L CA 0.475 55.371 54.840 0.093 0.000 0.816 167 L CB -0.070 42.029 42.059 0.066 0.000 0.967 167 L HN 0.044 nan 8.230 nan 0.000 0.460 168 S N -0.575 115.169 115.700 0.075 0.000 2.511 168 S HA 0.196 4.665 4.470 -0.001 0.000 0.214 168 S C 1.332 175.960 174.600 0.046 0.000 0.997 168 S CA 0.549 58.778 58.200 0.048 0.000 0.908 168 S CB 0.698 63.924 63.200 0.043 0.000 0.803 168 S HN 0.549 nan 8.310 nan 0.000 0.504 169 G N 2.795 111.640 108.800 0.075 0.000 2.225 169 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.267 169 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.267 169 G C 0.105 175.057 174.900 0.087 0.000 1.024 169 G CA 0.444 45.591 45.100 0.080 0.000 0.784 169 G HN 0.547 nan 8.290 nan 0.000 0.507 170 R N 0.404 120.957 120.500 0.088 0.000 2.585 170 R HA 0.363 4.702 4.340 -0.001 0.000 0.275 170 R C 0.435 176.802 176.300 0.112 0.000 1.018 170 R CA 0.515 56.660 56.100 0.075 0.000 1.072 170 R CB 0.351 30.692 30.300 0.068 0.000 0.953 170 R HN 0.343 nan 8.270 nan 0.000 0.419 171 K N 4.850 125.297 120.400 0.078 0.000 2.183 171 K HA 0.311 4.630 4.320 -0.001 0.000 0.274 171 K C -0.649 176.022 176.600 0.118 0.000 1.009 171 K CA -0.512 55.848 56.287 0.122 0.000 0.888 171 K CB 1.206 33.675 32.500 -0.051 0.000 1.078 171 K HN 0.457 nan 8.250 nan 0.000 0.459 172 L N 2.657 124.015 121.223 0.224 0.000 2.322 172 L HA 0.286 4.626 4.340 -0.001 0.000 0.281 172 L C 0.816 177.868 176.870 0.304 0.000 1.014 172 L CA -0.876 54.084 54.840 0.201 0.000 0.815 172 L CB 1.713 43.877 42.059 0.174 0.000 1.247 172 L HN 0.774 nan 8.230 nan 0.000 0.421 173 T N -0.581 114.093 114.554 0.200 0.000 2.802 173 T HA 0.239 4.589 4.350 -0.001 0.000 0.305 173 T C 1.325 176.193 174.700 0.280 0.000 1.053 173 T CA 0.031 62.269 62.100 0.229 0.000 1.058 173 T CB 1.397 70.340 68.868 0.125 0.000 0.988 173 T HN 0.662 nan 8.240 nan 0.000 0.539 174 A N 0.923 123.919 122.820 0.294 0.000 1.892 174 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 174 A C 2.523 180.153 177.584 0.078 0.000 1.188 174 A CA 1.557 53.764 52.037 0.284 0.000 0.631 174 A CB -1.012 18.106 19.000 0.197 0.000 0.822 174 A HN 0.871 nan 8.150 nan 0.000 0.447 175 Q N -0.415 119.420 119.800 0.058 0.000 2.096 175 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 175 Q C 1.945 177.937 176.000 -0.013 0.000 0.982 175 Q CA 1.913 57.721 55.803 0.008 0.000 0.850 175 Q CB -0.378 28.382 28.738 0.035 0.000 0.901 175 Q HN 0.837 nan 8.270 nan 0.000 0.422 176 E N 0.491 120.699 120.200 0.014 0.000 2.106 176 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 176 E C 1.874 178.434 176.600 -0.067 0.000 0.984 176 E CA 0.933 57.327 56.400 -0.010 0.000 0.806 176 E CB -0.080 29.631 29.700 0.018 0.000 0.750 176 E HN 0.328 nan 8.360 nan 0.000 0.458 177 A N 0.528 123.290 122.820 -0.098 0.000 2.014 177 A HA -0.159 4.161 4.320 -0.001 0.000 0.218 177 A C 2.288 179.692 177.584 -0.300 0.000 1.163 177 A CA 0.893 52.759 52.037 -0.284 0.000 0.652 177 A CB -0.822 17.819 19.000 -0.599 0.000 0.808 177 A HN 0.440 nan 8.150 nan 0.000 0.449 178 C N -0.687 118.488 119.300 -0.208 0.000 2.453 178 C HA 0.060 4.519 4.460 -0.001 0.000 0.277 178 C C 2.966 177.873 174.990 -0.139 0.000 1.262 178 C CA 1.168 60.080 59.018 -0.176 0.000 1.718 178 C CB -1.449 26.209 27.740 -0.138 0.000 2.031 178 C HN 0.607 nan 8.230 nan 0.000 0.480 179 G N -0.308 108.428 108.800 -0.105 0.000 2.462 179 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 179 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 179 G C 1.580 176.420 174.900 -0.099 0.000 1.121 179 G CA 0.564 45.614 45.100 -0.084 0.000 0.758 179 G HN 0.699 nan 8.290 nan 0.000 0.559 180 K N -0.055 120.264 120.400 -0.135 0.000 2.446 180 K HA 0.332 4.651 4.320 -0.001 0.000 0.203 180 K C 1.465 177.944 176.600 -0.202 0.000 1.027 180 K CA 0.290 56.483 56.287 -0.157 0.000 1.166 180 K CB 0.415 32.815 32.500 -0.167 0.000 0.869 180 K HN 0.262 nan 8.250 nan 0.000 0.504 181 G N 1.142 109.830 108.800 -0.187 0.000 2.184 181 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.264 181 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.264 181 G C 0.658 175.419 174.900 -0.232 0.000 0.975 181 G CA 0.232 45.224 45.100 -0.180 0.000 0.642 181 G HN 0.315 nan 8.290 nan 0.000 0.536 182 L N 0.111 121.137 121.223 -0.328 0.000 2.179 182 L HA 0.472 4.812 4.340 -0.001 0.000 0.208 182 L C 1.175 177.809 176.870 -0.393 0.000 1.096 182 L CA 1.189 55.786 54.840 -0.404 0.000 0.779 182 L CB 0.324 42.030 42.059 -0.589 0.000 0.922 182 L HN 0.181 nan 8.230 nan 0.000 0.443 183 V N -0.912 118.779 119.914 -0.372 0.000 2.540 183 V HA 0.249 4.369 4.120 -0.001 0.000 0.302 183 V C 1.168 177.140 176.094 -0.203 0.000 1.035 183 V CA -0.203 61.915 62.300 -0.304 0.000 0.873 183 V CB 1.649 33.273 31.823 -0.331 0.000 0.992 183 V HN 0.142 nan 8.190 nan 0.000 0.428 184 S N 2.850 118.446 115.700 -0.173 0.000 2.356 184 S HA -0.098 4.372 4.470 -0.001 0.000 0.223 184 S C 0.575 175.147 174.600 -0.047 0.000 1.032 184 S CA 1.219 59.357 58.200 -0.104 0.000 1.005 184 S CB -0.039 63.078 63.200 -0.138 0.000 0.867 184 S HN 0.791 nan 8.310 nan 0.000 0.449 185 Q N -0.522 119.257 119.800 -0.034 0.000 2.479 185 Q HA 0.459 4.798 4.340 -0.001 0.000 0.276 185 Q C -2.295 173.461 176.000 -0.408 0.000 0.989 185 Q CA -0.422 55.247 55.803 -0.223 0.000 0.864 185 Q CB 1.695 30.265 28.738 -0.281 0.000 1.444 185 Q HN 0.087 nan 8.270 nan 0.000 0.388 186 V N 3.211 122.808 119.914 -0.529 0.000 2.459 186 V HA 0.604 4.724 4.120 -0.001 0.000 0.295 186 V C -0.964 174.695 176.094 -0.725 0.000 1.029 186 V CA -0.406 61.615 62.300 -0.465 0.000 0.874 186 V CB 1.087 32.750 31.823 -0.266 0.000 0.985 186 V HN 0.565 nan 8.190 nan 0.000 0.438 187 F N 1.986 121.867 119.950 -0.115 0.000 2.508 187 F HA 0.570 5.097 4.527 -0.001 0.000 0.325 187 F C 0.114 175.817 175.800 -0.161 0.000 1.090 187 F CA -1.299 56.574 58.000 -0.213 0.000 0.945 187 F CB 1.196 40.232 39.000 0.060 0.000 1.156 187 F HN 0.416 nan 8.300 nan 0.000 0.463 188 W N 3.231 124.705 121.300 0.290 0.000 2.170 188 W HA 0.112 4.772 4.660 -0.000 0.000 0.342 188 W C -1.618 175.017 176.519 0.193 0.000 1.294 188 W CA -1.432 56.021 57.345 0.179 0.000 1.246 188 W CB -0.209 29.326 29.460 0.124 0.000 1.156 188 W HN 0.364 nan 8.180 nan 0.000 0.572 189 P HA -0.165 nan 4.420 nan 0.000 0.216 189 P C 1.735 179.187 177.300 0.254 0.000 1.150 189 P CA 2.646 65.886 63.100 0.233 0.000 0.837 189 P CB 0.014 31.805 31.700 0.151 0.000 0.786 190 G N -0.476 108.465 108.800 0.235 0.000 2.440 190 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 190 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 190 G C 1.433 176.439 174.900 0.177 0.000 1.154 190 G CA 1.840 47.047 45.100 0.179 0.000 0.767 190 G HN 0.408 nan 8.290 nan 0.000 0.552 191 T N -2.563 112.127 114.554 0.225 0.000 3.060 191 T HA 0.170 4.520 4.350 -0.001 0.000 0.249 191 T C 1.865 176.608 174.700 0.072 0.000 1.079 191 T CA 0.327 62.507 62.100 0.132 0.000 1.013 191 T CB -0.123 68.831 68.868 0.143 0.000 0.975 191 T HN 0.121 nan 8.240 nan 0.000 0.518 192 F N 3.185 123.164 119.950 0.049 0.000 2.043 192 F HA -0.129 4.397 4.527 -0.001 0.000 0.297 192 F C 2.308 178.078 175.800 -0.050 0.000 1.121 192 F CA 1.947 59.971 58.000 0.041 0.000 1.199 192 F CB -0.963 38.123 39.000 0.144 0.000 0.968 192 F HN 0.119 nan 8.300 nan 0.000 0.478 193 T N 0.954 115.451 114.554 -0.096 0.000 2.699 193 T HA -0.302 4.048 4.350 -0.001 0.000 0.268 193 T C 1.904 176.438 174.700 -0.276 0.000 1.036 193 T CA 1.931 63.906 62.100 -0.208 0.000 1.147 193 T CB -0.485 68.396 68.868 0.022 0.000 0.862 193 T HN 0.659 nan 8.240 nan 0.000 0.446 194 Q N 0.379 120.046 119.800 -0.221 0.000 2.123 194 Q HA -0.062 4.277 4.340 -0.001 0.000 0.199 194 Q C 1.932 177.699 176.000 -0.389 0.000 0.966 194 Q CA 0.944 56.606 55.803 -0.233 0.000 0.845 194 Q CB -0.200 28.452 28.738 -0.143 0.000 0.907 194 Q HN 0.281 nan 8.270 nan 0.000 0.439 195 E N 1.116 120.971 120.200 -0.575 0.000 2.085 195 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 195 E C 2.255 178.222 176.600 -1.055 0.000 0.994 195 E CA 1.252 57.068 56.400 -0.974 0.000 0.801 195 E CB -0.313 28.382 29.700 -1.674 0.000 0.743 195 E HN 0.265 nan 8.360 nan 0.000 0.453 196 V N 1.084 120.445 119.914 -0.920 0.000 2.307 196 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 196 V C 2.331 178.148 176.094 -0.461 0.000 1.045 196 V CA 1.511 63.389 62.300 -0.703 0.000 1.024 196 V CB -0.390 31.103 31.823 -0.550 0.000 0.651 196 V HN 0.245 nan 8.190 nan 0.000 0.449 197 M N -0.678 118.703 119.600 -0.364 0.000 2.175 197 M HA -0.086 4.393 4.480 -0.001 0.000 0.264 197 M C 2.323 178.490 176.300 -0.221 0.000 1.063 197 M CA 1.397 56.555 55.300 -0.236 0.000 1.119 197 M CB -1.335 31.179 32.600 -0.142 0.000 1.377 197 M HN 0.304 nan 8.290 nan 0.000 0.415 198 V N 0.241 119.997 119.914 -0.264 0.000 2.407 198 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 198 V C 2.445 178.407 176.094 -0.221 0.000 1.055 198 V CA 1.818 63.987 62.300 -0.218 0.000 1.049 198 V CB -0.280 31.407 31.823 -0.227 0.000 0.662 198 V HN 0.425 nan 8.190 nan 0.000 0.455 199 R N -0.716 119.590 120.500 -0.323 0.000 2.093 199 R HA 0.035 4.374 4.340 -0.001 0.000 0.224 199 R C 2.171 178.415 176.300 -0.094 0.000 1.101 199 R CA 1.374 57.324 56.100 -0.249 0.000 0.979 199 R CB -0.218 29.763 30.300 -0.532 0.000 0.877 199 R HN 0.384 nan 8.270 nan 0.000 0.441 200 I N 1.267 121.753 120.570 -0.141 0.000 2.226 200 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 200 I C 2.227 178.225 176.117 -0.199 0.000 1.100 200 I CA 1.474 62.648 61.300 -0.210 0.000 1.374 200 I CB -0.727 36.994 38.000 -0.465 0.000 1.057 200 I HN 0.194 nan 8.210 nan 0.000 0.413 201 K N 0.887 121.203 120.400 -0.140 0.000 2.032 201 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 201 K C 1.985 178.567 176.600 -0.030 0.000 1.048 201 K CA 1.594 57.852 56.287 -0.049 0.000 0.927 201 K CB 0.025 32.503 32.500 -0.037 0.000 0.712 201 K HN 0.324 nan 8.250 nan 0.000 0.441 202 E N 0.528 120.701 120.200 -0.045 0.000 2.058 202 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 202 E C 2.096 178.696 176.600 -0.001 0.000 0.997 202 E CA 1.333 57.719 56.400 -0.022 0.000 0.801 202 E CB -0.074 29.609 29.700 -0.028 0.000 0.746 202 E HN 0.233 nan 8.360 nan 0.000 0.450 203 L N 0.258 121.481 121.223 0.001 0.000 2.056 203 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 203 L C 2.428 179.307 176.870 0.016 0.000 1.078 203 L CA 0.969 55.818 54.840 0.015 0.000 0.749 203 L CB -0.280 41.792 42.059 0.022 0.000 0.901 203 L HN 0.149 nan 8.230 nan 0.000 0.433 204 A N -0.623 122.204 122.820 0.011 0.000 2.067 204 A HA -0.153 4.166 4.320 -0.001 0.000 0.219 204 A C 2.322 179.941 177.584 0.059 0.000 1.158 204 A CA 1.535 53.609 52.037 0.062 0.000 0.661 204 A CB -0.502 18.574 19.000 0.126 0.000 0.801 204 A HN 0.512 nan 8.150 nan 0.000 0.452 205 S N -1.770 113.953 115.700 0.038 0.000 2.593 205 S HA 0.109 4.579 4.470 -0.001 0.000 0.217 205 S C 0.645 175.260 174.600 0.025 0.000 0.966 205 S CA -0.042 58.177 58.200 0.032 0.000 0.914 205 S CB -1.140 62.073 63.200 0.022 0.000 0.776 205 S HN 0.449 nan 8.310 nan 0.000 0.523 206 C N 2.692 122.007 119.300 0.025 0.000 2.480 206 C HA 0.379 4.839 4.460 -0.001 0.000 0.358 206 C C 0.970 175.972 174.990 0.021 0.000 1.309 206 C CA -1.011 58.020 59.018 0.020 0.000 2.465 206 C CB -0.068 27.683 27.740 0.020 0.000 2.379 206 C HN 0.612 nan 8.230 nan 0.000 0.642 207 N N 2.400 121.109 118.700 0.015 0.000 2.438 207 N HA 0.025 4.765 4.740 -0.001 0.000 0.267 207 N C -1.323 174.194 175.510 0.012 0.000 1.222 207 N CA -0.764 52.294 53.050 0.013 0.000 0.930 207 N CB 1.150 39.641 38.487 0.008 0.000 1.083 207 N HN 0.407 nan 8.380 nan 0.000 0.476 208 P HA -0.132 nan 4.420 nan 0.000 0.216 208 P C 1.461 178.760 177.300 -0.001 0.000 1.150 208 P CA 0.823 63.929 63.100 0.010 0.000 0.837 208 P CB 0.348 32.056 31.700 0.012 0.000 0.786 209 V N -0.078 119.834 119.914 -0.003 0.000 2.427 209 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 209 V C 2.789 178.878 176.094 -0.008 0.000 1.051 209 V CA 1.443 63.737 62.300 -0.009 0.000 1.048 209 V CB -0.971 30.848 31.823 -0.008 0.000 0.666 209 V HN -0.048 nan 8.190 nan 0.000 0.456 210 V N -0.322 119.591 119.914 -0.003 0.000 2.307 210 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 210 V C 2.337 178.430 176.094 -0.002 0.000 1.045 210 V CA 1.708 64.007 62.300 -0.001 0.000 1.024 210 V CB -0.489 31.336 31.823 0.002 0.000 0.651 210 V HN 0.415 nan 8.190 nan 0.000 0.449 211 L N -0.275 120.949 121.223 0.001 0.000 1.997 211 L HA -0.275 4.065 4.340 -0.001 0.000 0.216 211 L C 2.670 179.537 176.870 -0.006 0.000 1.074 211 L CA 2.069 56.910 54.840 0.002 0.000 0.763 211 L CB -0.718 41.346 42.059 0.009 0.000 0.890 211 L HN 0.435 nan 8.230 nan 0.000 0.434 212 E N -0.498 119.693 120.200 -0.016 0.000 2.072 212 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 212 E C 2.143 178.728 176.600 -0.026 0.000 0.985 212 E CA 0.885 57.267 56.400 -0.030 0.000 0.801 212 E CB 0.048 29.722 29.700 -0.043 0.000 0.750 212 E HN 0.454 nan 8.360 nan 0.000 0.452 213 E N 0.575 120.763 120.200 -0.019 0.000 2.077 213 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 213 E C 2.260 178.853 176.600 -0.011 0.000 0.989 213 E CA 0.771 57.161 56.400 -0.015 0.000 0.800 213 E CB -0.218 29.475 29.700 -0.012 0.000 0.746 213 E HN 0.066 nan 8.360 nan 0.000 0.452 214 S N 1.317 117.012 115.700 -0.008 0.000 2.353 214 S HA -0.209 4.260 4.470 -0.001 0.000 0.222 214 S C 1.963 176.560 174.600 -0.006 0.000 1.035 214 S CA 1.722 59.919 58.200 -0.005 0.000 1.025 214 S CB -0.245 62.953 63.200 -0.002 0.000 0.902 214 S HN 0.243 nan 8.310 nan 0.000 0.440 215 K N 1.621 122.017 120.400 -0.006 0.000 2.020 215 K HA -0.150 4.170 4.320 -0.001 0.000 0.212 215 K C 2.217 178.813 176.600 -0.006 0.000 1.050 215 K CA 1.430 57.715 56.287 -0.004 0.000 0.929 215 K CB -0.522 31.978 32.500 -0.000 0.000 0.714 215 K HN 0.270 nan 8.250 nan 0.000 0.443 216 A N 1.189 124.001 122.820 -0.013 0.000 1.917 216 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 216 A C 2.177 179.756 177.584 -0.009 0.000 1.182 216 A CA 1.781 53.810 52.037 -0.014 0.000 0.633 216 A CB -0.742 18.246 19.000 -0.021 0.000 0.819 216 A HN 0.392 nan 8.150 nan 0.000 0.448 217 L N -0.781 120.437 121.223 -0.008 0.000 2.093 217 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 217 L C 2.494 179.362 176.870 -0.004 0.000 1.085 217 L CA 0.988 55.825 54.840 -0.006 0.000 0.755 217 L CB -0.431 41.624 42.059 -0.005 0.000 0.904 217 L HN 0.269 nan 8.230 nan 0.000 0.435 218 V N -0.346 119.566 119.914 -0.003 0.000 2.379 218 V HA -0.205 3.914 4.120 -0.001 0.000 0.245 218 V C 2.507 178.601 176.094 0.001 0.000 1.044 218 V CA 1.562 63.861 62.300 -0.002 0.000 1.036 218 V CB -0.500 31.320 31.823 -0.004 0.000 0.664 218 V HN 0.373 nan 8.190 nan 0.000 0.453 219 R N 0.705 121.207 120.500 0.003 0.000 2.240 219 R HA -0.051 4.288 4.340 -0.001 0.000 0.203 219 R C 2.184 178.488 176.300 0.006 0.000 1.011 219 R CA 1.404 57.509 56.100 0.009 0.000 1.007 219 R CB -1.136 29.173 30.300 0.015 0.000 0.911 219 R HN 0.742 nan 8.270 nan 0.000 0.468 220 C N 0.588 119.889 119.300 0.001 0.000 2.440 220 C HA 0.007 4.467 4.460 -0.001 0.000 0.278 220 C C 2.147 177.137 174.990 0.001 0.000 1.295 220 C CA 0.613 59.631 59.018 -0.000 0.000 1.738 220 C CB -1.274 26.464 27.740 -0.003 0.000 1.987 220 C HN 0.622 nan 8.230 nan 0.000 0.492 221 N N 0.914 119.614 118.700 0.001 0.000 2.443 221 N HA -0.113 4.627 4.740 -0.001 0.000 0.184 221 N C 1.355 176.867 175.510 0.003 0.000 1.037 221 N CA 1.572 54.622 53.050 0.001 0.000 0.896 221 N CB -0.521 37.966 38.487 0.001 0.000 0.959 221 N HN 0.441 nan 8.380 nan 0.000 0.442 222 M N -0.475 119.128 119.600 0.005 0.000 2.379 222 M HA 0.207 4.686 4.480 -0.001 0.000 0.265 222 M C 1.721 178.026 176.300 0.009 0.000 1.095 222 M CA 0.144 55.449 55.300 0.008 0.000 1.075 222 M CB -0.106 32.501 32.600 0.010 0.000 1.443 222 M HN 0.167 nan 8.290 nan 0.000 0.519 223 K N 0.703 121.108 120.400 0.009 0.000 2.009 223 K HA -0.157 4.162 4.320 -0.001 0.000 0.210 223 K C 1.887 178.493 176.600 0.009 0.000 1.049 223 K CA 1.537 57.831 56.287 0.011 0.000 0.929 223 K CB 0.149 32.654 32.500 0.010 0.000 0.714 223 K HN 0.063 nan 8.250 nan 0.000 0.440 224 M N 1.154 120.757 119.600 0.005 0.000 2.108 224 M HA -0.172 4.307 4.480 -0.001 0.000 0.261 224 M C 1.813 178.114 176.300 0.002 0.000 1.066 224 M CA 1.712 57.014 55.300 0.003 0.000 1.107 224 M CB -0.914 31.687 32.600 0.001 0.000 1.356 224 M HN 0.238 nan 8.290 nan 0.000 0.406 225 E N -0.023 120.178 120.200 0.002 0.000 2.110 225 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 225 E C 2.193 178.793 176.600 -0.000 0.000 0.988 225 E CA 0.916 57.317 56.400 0.000 0.000 0.804 225 E CB -0.194 29.507 29.700 0.002 0.000 0.745 225 E HN 0.453 nan 8.360 nan 0.000 0.458 226 L N 0.938 122.163 121.223 0.004 0.000 2.027 226 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 226 L C 2.376 179.247 176.870 0.002 0.000 1.074 226 L CA 1.304 56.147 54.840 0.005 0.000 0.745 226 L CB -0.402 41.666 42.059 0.015 0.000 0.898 226 L HN 0.100 nan 8.230 nan 0.000 0.433 227 E N -0.149 120.054 120.200 0.005 0.000 2.070 227 E HA -0.307 4.042 4.350 -0.001 0.000 0.197 227 E C 2.264 178.862 176.600 -0.004 0.000 1.004 227 E CA 1.593 57.996 56.400 0.004 0.000 0.805 227 E CB -0.129 29.574 29.700 0.006 0.000 0.744 227 E HN 0.534 nan 8.360 nan 0.000 0.451 228 Q N 0.034 119.831 119.800 -0.006 0.000 2.079 228 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 228 Q C 2.258 178.247 176.000 -0.020 0.000 0.974 228 Q CA 1.204 57.000 55.803 -0.011 0.000 0.840 228 Q CB -0.163 28.569 28.738 -0.010 0.000 0.898 228 Q HN 0.259 nan 8.270 nan 0.000 0.430 229 A N 1.633 124.440 122.820 -0.021 0.000 1.865 229 A HA -0.296 4.023 4.320 -0.001 0.000 0.217 229 A C 1.897 179.455 177.584 -0.042 0.000 1.191 229 A CA 1.922 53.940 52.037 -0.033 0.000 0.623 229 A CB -0.908 18.074 19.000 -0.030 0.000 0.826 229 A HN 0.375 nan 8.150 nan 0.000 0.444 230 N N -0.093 118.589 118.700 -0.031 0.000 2.061 230 N HA -0.188 4.552 4.740 -0.001 0.000 0.193 230 N C 1.658 177.147 175.510 -0.035 0.000 1.030 230 N CA 2.037 55.069 53.050 -0.029 0.000 0.856 230 N CB -0.261 38.222 38.487 -0.007 0.000 1.023 230 N HN 0.497 nan 8.380 nan 0.000 0.424 231 E N 0.390 120.574 120.200 -0.026 0.000 2.047 231 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 231 E C 2.180 178.754 176.600 -0.043 0.000 0.987 231 E CA 0.717 57.101 56.400 -0.027 0.000 0.799 231 E CB -0.255 29.435 29.700 -0.017 0.000 0.752 231 E HN 0.481 nan 8.360 nan 0.000 0.449 232 R N 0.833 121.305 120.500 -0.046 0.000 2.083 232 R HA -0.160 4.179 4.340 -0.001 0.000 0.237 232 R C 2.364 178.612 176.300 -0.086 0.000 1.137 232 R CA 1.546 57.611 56.100 -0.058 0.000 0.951 232 R CB -0.268 30.000 30.300 -0.054 0.000 0.851 232 R HN 0.291 nan 8.270 nan 0.000 0.434 233 E N -0.044 120.096 120.200 -0.100 0.000 2.051 233 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 233 E C 2.193 178.693 176.600 -0.166 0.000 0.991 233 E CA 1.422 57.735 56.400 -0.144 0.000 0.799 233 E CB -0.139 29.469 29.700 -0.153 0.000 0.748 233 E HN 0.356 nan 8.360 nan 0.000 0.449 234 C N 1.360 120.585 119.300 -0.125 0.000 2.425 234 C HA -0.076 4.384 4.460 -0.001 0.000 0.277 234 C C 2.427 177.338 174.990 -0.132 0.000 1.280 234 C CA 0.346 59.287 59.018 -0.127 0.000 1.744 234 C CB -0.671 27.031 27.740 -0.064 0.000 1.989 234 C HN 0.402 nan 8.230 nan 0.000 0.491 235 E N 0.672 120.813 120.200 -0.099 0.000 2.077 235 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 235 E C 2.316 178.844 176.600 -0.119 0.000 0.989 235 E CA 1.008 57.357 56.400 -0.085 0.000 0.800 235 E CB -0.555 29.110 29.700 -0.058 0.000 0.746 235 E HN 0.497 nan 8.360 nan 0.000 0.452 236 V N 1.420 121.245 119.914 -0.147 0.000 2.358 236 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 236 V C 2.539 178.472 176.094 -0.268 0.000 1.047 236 V CA 1.120 63.320 62.300 -0.167 0.000 1.035 236 V CB -0.489 31.242 31.823 -0.154 0.000 0.658 236 V HN 0.192 nan 8.190 nan 0.000 0.452 237 L N -0.412 120.572 121.223 -0.398 0.000 2.012 237 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 237 L C 2.657 179.096 176.870 -0.718 0.000 1.073 237 L CA 1.850 56.216 54.840 -0.790 0.000 0.748 237 L CB -0.668 40.809 42.059 -0.969 0.000 0.891 237 L HN 0.298 nan 8.230 nan 0.000 0.431 238 K N 0.207 120.417 120.400 -0.315 0.000 2.044 238 K HA -0.278 4.041 4.320 -0.001 0.000 0.210 238 K C 2.160 178.759 176.600 -0.001 0.000 1.049 238 K CA 1.940 58.205 56.287 -0.037 0.000 0.927 238 K CB -0.225 32.280 32.500 0.007 0.000 0.713 238 K HN 0.260 nan 8.250 nan 0.000 0.443 239 K N 1.312 121.676 120.400 -0.060 0.000 2.057 239 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 239 K C 2.057 178.651 176.600 -0.010 0.000 1.050 239 K CA 1.207 57.480 56.287 -0.024 0.000 0.935 239 K CB -0.099 32.377 32.500 -0.041 0.000 0.715 239 K HN 0.035 nan 8.250 nan 0.000 0.439 240 I N 0.133 120.656 120.570 -0.078 0.000 2.113 240 I HA -0.264 3.906 4.170 -0.001 0.000 0.238 240 I C 2.103 178.299 176.117 0.133 0.000 1.070 240 I CA 1.121 62.404 61.300 -0.030 0.000 1.332 240 I CB -0.388 37.536 38.000 -0.126 0.000 1.044 240 I HN 0.319 nan 8.210 nan 0.000 0.402 241 W N 0.861 122.211 121.300 0.083 0.000 2.364 241 W HA -0.047 4.613 4.660 -0.001 0.000 0.281 241 W C 2.409 178.960 176.519 0.055 0.000 1.219 241 W CA 1.147 58.547 57.345 0.092 0.000 1.220 241 W CB -1.651 27.907 29.460 0.164 0.000 1.127 241 W HN 0.182 nan 8.180 nan 0.000 0.556 242 G N -0.565 108.388 108.800 0.255 0.000 2.813 242 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.209 242 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.209 242 G C 0.890 175.851 174.900 0.102 0.000 1.150 242 G CA 0.024 45.214 45.100 0.151 0.000 0.785 242 G HN 0.009 nan 8.290 nan 0.000 0.535 243 S N -0.804 114.958 115.700 0.103 0.000 2.634 243 S HA 0.475 4.945 4.470 -0.001 0.000 0.261 243 S C 1.816 176.453 174.600 0.063 0.000 1.271 243 S CA -0.005 58.236 58.200 0.070 0.000 0.985 243 S CB 1.251 64.487 63.200 0.061 0.000 0.968 243 S HN 0.340 nan 8.310 nan 0.000 0.568 244 A N 0.874 123.721 122.820 0.045 0.000 1.929 244 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 244 A C 1.583 179.190 177.584 0.038 0.000 1.176 244 A CA 0.971 53.029 52.037 0.035 0.000 0.628 244 A CB -0.198 18.817 19.000 0.026 0.000 0.816 244 A HN 0.681 nan 8.150 nan 0.000 0.444 245 Q N -0.536 119.291 119.800 0.045 0.000 2.220 245 Q HA 0.135 4.474 4.340 -0.001 0.000 0.205 245 Q C 1.572 177.614 176.000 0.070 0.000 0.865 245 Q CA 0.612 56.443 55.803 0.047 0.000 0.960 245 Q CB -0.062 28.699 28.738 0.040 0.000 1.097 245 Q HN 0.585 nan 8.270 nan 0.000 0.493 246 G N 0.601 109.456 108.800 0.091 0.000 2.471 246 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.219 246 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.219 246 G C 1.186 176.190 174.900 0.173 0.000 1.125 246 G CA 0.351 45.543 45.100 0.154 0.000 0.775 246 G HN 0.159 nan 8.290 nan 0.000 0.548 247 M N 0.639 120.295 119.600 0.092 0.000 2.333 247 M HA 0.215 4.694 4.480 -0.001 0.000 0.257 247 M C 0.965 177.290 176.300 0.042 0.000 1.078 247 M CA -0.257 55.070 55.300 0.044 0.000 1.005 247 M CB 0.449 33.037 32.600 -0.020 0.000 1.444 247 M HN -0.029 nan 8.290 nan 0.000 0.496 248 D N 0.606 121.040 120.400 0.056 0.000 2.265 248 D HA -0.068 4.571 4.640 -0.001 0.000 0.208 248 D C 1.358 177.691 176.300 0.055 0.000 0.977 248 D CA 1.125 55.153 54.000 0.046 0.000 0.871 248 D CB 0.298 41.124 40.800 0.043 0.000 0.925 248 D HN 0.217 nan 8.370 nan 0.000 0.485 249 S N -1.011 114.737 115.700 0.080 0.000 2.559 249 S HA 0.185 4.655 4.470 -0.001 0.000 0.226 249 S C 1.547 176.247 174.600 0.167 0.000 1.030 249 S CA -0.395 57.867 58.200 0.104 0.000 0.956 249 S CB 0.650 63.906 63.200 0.093 0.000 0.900 249 S HN 0.131 nan 8.310 nan 0.000 0.510 250 M N 1.387 121.055 119.600 0.114 0.000 2.229 250 M HA 0.043 4.522 4.480 -0.001 0.000 0.264 250 M C 1.394 177.717 176.300 0.039 0.000 1.063 250 M CA 1.471 56.800 55.300 0.049 0.000 1.114 250 M CB -0.146 32.437 32.600 -0.028 0.000 1.387 250 M HN 0.295 nan 8.290 nan 0.000 0.420 251 L N -0.718 120.538 121.223 0.055 0.000 2.179 251 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 251 L C 2.257 179.195 176.870 0.113 0.000 1.096 251 L CA 0.753 55.627 54.840 0.057 0.000 0.779 251 L CB -0.759 41.316 42.059 0.027 0.000 0.922 251 L HN 0.295 nan 8.230 nan 0.000 0.443 252 K N -0.039 120.447 120.400 0.143 0.000 2.162 252 K HA -0.375 3.944 4.320 -0.001 0.000 0.219 252 K C 2.088 178.839 176.600 0.251 0.000 1.038 252 K CA 2.608 59.017 56.287 0.202 0.000 0.946 252 K CB -0.572 32.091 32.500 0.271 0.000 0.783 252 K HN 0.185 nan 8.250 nan 0.000 0.470 253 Y N 0.582 120.915 120.300 0.055 0.000 2.069 253 Y HA -0.312 4.238 4.550 -0.001 0.000 0.278 253 Y C 1.967 177.871 175.900 0.007 0.000 1.175 253 Y CA 1.798 59.791 58.100 -0.178 0.000 1.134 253 Y CB -0.267 37.874 38.460 -0.531 0.000 0.965 253 Y HN 0.097 nan 8.280 nan 0.000 0.498 254 L N 0.153 121.524 121.223 0.246 0.000 2.189 254 L HA -0.282 4.057 4.340 -0.001 0.000 0.214 254 L C 1.945 178.888 176.870 0.121 0.000 1.097 254 L CA 1.847 56.794 54.840 0.178 0.000 0.764 254 L CB -1.011 41.117 42.059 0.117 0.000 0.900 254 L HN 0.446 nan 8.230 nan 0.000 0.436 255 Q N -1.514 118.353 119.800 0.111 0.000 2.319 255 Q HA 0.116 4.456 4.340 -0.001 0.000 0.202 255 Q C 0.037 176.090 176.000 0.088 0.000 0.896 255 Q CA -0.025 55.831 55.803 0.088 0.000 0.942 255 Q CB 0.532 29.319 28.738 0.082 0.000 1.083 255 Q HN 0.211 nan 8.270 nan 0.000 0.510 256 R N 0.953 121.517 120.500 0.106 0.000 2.514 256 R HA 0.501 4.841 4.340 -0.001 0.000 0.301 256 R C -0.009 176.334 176.300 0.073 0.000 0.962 256 R CA -0.313 55.867 56.100 0.133 0.000 0.882 256 R CB 0.709 31.204 30.300 0.326 0.000 1.143 256 R HN -0.032 nan 8.270 nan 0.000 0.452 257 K N 1.861 122.254 120.400 -0.012 0.000 2.107 257 K HA 0.228 4.547 4.320 -0.001 0.000 0.251 257 K C 1.474 177.850 176.600 -0.373 0.000 1.012 257 K CA 0.020 56.247 56.287 -0.101 0.000 0.920 257 K CB -0.050 32.408 32.500 -0.069 0.000 1.033 257 K HN 0.824 nan 8.250 nan 0.000 0.478 258 I N -1.452 118.850 120.570 -0.447 0.000 2.567 258 I HA -0.093 4.077 4.170 -0.001 0.000 0.257 258 I C 1.298 177.039 176.117 -0.626 0.000 1.184 258 I CA 1.738 62.492 61.300 -0.908 0.000 1.451 258 I CB 0.046 37.825 38.000 -0.367 0.000 1.089 258 I HN 0.722 nan 8.210 nan 0.000 0.441 259 D N 0.997 121.251 120.400 -0.243 0.000 2.325 259 D HA -0.054 4.585 4.640 -0.001 0.000 0.225 259 D C 0.842 177.008 176.300 -0.224 0.000 1.096 259 D CA 0.189 54.092 54.000 -0.162 0.000 0.844 259 D CB -0.251 40.487 40.800 -0.104 0.000 0.925 259 D HN 0.612 nan 8.370 nan 0.000 0.513 260 E N -0.254 119.803 120.200 -0.238 0.000 2.685 260 E HA 0.208 4.557 4.350 -0.001 0.000 0.208 260 E C -0.126 176.552 176.600 0.131 0.000 0.996 260 E CA -0.411 55.950 56.400 -0.065 0.000 1.054 260 E CB 0.419 30.108 29.700 -0.019 0.000 1.075 260 E HN 0.259 nan 8.360 nan 0.000 0.460 261 F N 0.000 119.992 119.950 0.070 0.000 2.286 261 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 261 F CA 0.000 58.064 58.000 0.107 0.000 1.383 261 F CB 0.000 39.173 39.000 0.289 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574