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 2gu4_1_B DATA FIRST_RESID 4 DATA SEQUENCE SIKTPEDIEK MRVAGRLAAE VLEMIEPYVK PGVSTGELDR ICNDYIVNEQ DATA SEQUENCE HAVSACLGYH GYPKSVCISI NEVVCHGIPD DAKLLKDGDI VNIDVTVIKD DATA SEQUENCE GFHGDTSKMF IVGKPTIMGE RLCRITQESL YLALRMVKPG INLREIGAAI DATA SEQUENCE QKFVEAEGFS VVREYCGHGI GRGFHEEPQV LHYDSRETNV VLKPGMTFTI DATA SEQUENCE EPMVNAGKKE IRTMKDGWTV KTKDRSLSAQ YEHTIVVTDN GCEILTLRKD DATA SEQUENCE DTIPAIISHD E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.650 174.600 0.083 0.000 1.055 4 S CA 0.000 58.246 58.200 0.077 0.000 1.107 4 S CB 0.000 63.255 63.200 0.092 0.000 0.593 5 I N 3.976 124.589 120.570 0.072 0.000 2.355 5 I HA 0.452 4.621 4.170 -0.002 0.000 0.288 5 I C 0.068 176.224 176.117 0.065 0.000 0.999 5 I CA -0.716 60.623 61.300 0.064 0.000 1.163 5 I CB 1.384 39.412 38.000 0.047 0.000 1.316 5 I HN 0.577 nan 8.210 nan 0.000 0.454 6 K N 3.738 124.176 120.400 0.063 0.000 2.295 6 K HA 0.293 4.612 4.320 -0.002 0.000 0.270 6 K C 0.618 177.230 176.600 0.020 0.000 1.011 6 K CA -0.145 56.175 56.287 0.055 0.000 0.953 6 K CB 0.591 33.109 32.500 0.030 0.000 0.956 6 K HN 0.738 nan 8.250 nan 0.000 0.477 7 T N -0.619 113.944 114.554 0.015 0.000 2.874 7 T HA 0.262 4.611 4.350 -0.002 0.000 0.281 7 T C -1.804 172.873 174.700 -0.039 0.000 0.994 7 T CA -1.835 60.264 62.100 -0.002 0.000 1.015 7 T CB 1.059 69.935 68.868 0.013 0.000 1.028 7 T HN 0.241 nan 8.240 nan 0.000 0.523 8 P HA -0.063 nan 4.420 nan 0.000 0.218 8 P C 1.180 178.433 177.300 -0.078 0.000 1.148 8 P CA 0.956 64.024 63.100 -0.053 0.000 0.822 8 P CB 0.059 31.738 31.700 -0.036 0.000 0.784 9 E N -0.576 119.585 120.200 -0.065 0.000 2.072 9 E HA -0.155 4.193 4.350 -0.002 0.000 0.191 9 E C 1.740 178.239 176.600 -0.168 0.000 0.985 9 E CA 1.153 57.506 56.400 -0.078 0.000 0.801 9 E CB -0.975 28.707 29.700 -0.030 0.000 0.750 9 E HN 0.315 nan 8.360 nan 0.000 0.452 10 D N 0.269 120.549 120.400 -0.199 0.000 2.097 10 D HA -0.120 4.519 4.640 -0.002 0.000 0.195 10 D C 2.085 178.020 176.300 -0.608 0.000 0.989 10 D CA 0.838 54.534 54.000 -0.506 0.000 0.827 10 D CB -0.230 40.431 40.800 -0.232 0.000 0.966 10 D HN 0.203 nan 8.370 nan 0.000 0.456 11 I N 0.971 121.357 120.570 -0.307 0.000 2.208 11 I HA -0.275 3.893 4.170 -0.002 0.000 0.245 11 I C 2.472 178.456 176.117 -0.223 0.000 1.097 11 I CA 1.043 62.204 61.300 -0.232 0.000 1.363 11 I CB -0.166 37.754 38.000 -0.133 0.000 1.051 11 I HN -0.071 nan 8.210 nan 0.000 0.413 12 E N 1.709 121.792 120.200 -0.196 0.000 2.085 12 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 12 E C 2.022 178.521 176.600 -0.169 0.000 0.994 12 E CA 1.681 57.993 56.400 -0.146 0.000 0.801 12 E CB -0.065 29.571 29.700 -0.108 0.000 0.743 12 E HN 0.329 nan 8.360 nan 0.000 0.453 13 K N -0.558 119.680 120.400 -0.271 0.000 2.148 13 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 13 K C 2.222 178.698 176.600 -0.208 0.000 1.050 13 K CA 1.459 57.602 56.287 -0.240 0.000 0.942 13 K CB -0.133 32.172 32.500 -0.326 0.000 0.724 13 K HN 0.246 nan 8.250 nan 0.000 0.446 14 M N 0.003 119.414 119.600 -0.316 0.000 2.319 14 M HA -0.083 4.396 4.480 -0.002 0.000 0.265 14 M C 2.262 178.515 176.300 -0.077 0.000 1.068 14 M CA 1.101 56.319 55.300 -0.138 0.000 1.118 14 M CB -0.062 32.452 32.600 -0.144 0.000 1.395 14 M HN 0.077 nan 8.290 nan 0.000 0.435 15 R N 0.222 120.662 120.500 -0.101 0.000 2.075 15 R HA -0.094 4.244 4.340 -0.002 0.000 0.232 15 R C 1.897 178.172 176.300 -0.041 0.000 1.126 15 R CA 1.195 57.254 56.100 -0.068 0.000 0.963 15 R CB -0.076 30.178 30.300 -0.076 0.000 0.858 15 R HN 0.169 nan 8.270 nan 0.000 0.435 16 V N 0.856 120.744 119.914 -0.043 0.000 2.307 16 V HA -0.198 3.921 4.120 -0.002 0.000 0.245 16 V C 2.421 178.512 176.094 -0.004 0.000 1.045 16 V CA 1.956 64.244 62.300 -0.020 0.000 1.024 16 V CB -0.629 31.183 31.823 -0.019 0.000 0.651 16 V HN 0.542 nan 8.190 nan 0.000 0.449 17 A N 0.385 123.206 122.820 0.001 0.000 1.933 17 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 17 A C 2.397 179.990 177.584 0.016 0.000 1.175 17 A CA 1.876 53.919 52.037 0.012 0.000 0.628 17 A CB -1.173 17.850 19.000 0.037 0.000 0.814 17 A HN 0.530 nan 8.150 nan 0.000 0.444 18 G N -0.557 108.253 108.800 0.016 0.000 2.418 18 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 18 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 18 G C 1.733 176.654 174.900 0.035 0.000 1.158 18 G CA 1.010 46.126 45.100 0.027 0.000 0.771 18 G HN 0.568 nan 8.290 nan 0.000 0.545 19 R N -0.011 120.502 120.500 0.022 0.000 2.096 19 R HA 0.052 4.390 4.340 -0.002 0.000 0.235 19 R C 2.509 178.839 176.300 0.050 0.000 1.127 19 R CA 0.975 57.094 56.100 0.031 0.000 0.968 19 R CB -0.336 29.974 30.300 0.017 0.000 0.861 19 R HN 0.397 nan 8.270 nan 0.000 0.440 20 L N 0.215 121.462 121.223 0.041 0.000 2.017 20 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 20 L C 2.769 179.683 176.870 0.073 0.000 1.073 20 L CA 1.408 56.279 54.840 0.051 0.000 0.745 20 L CB -0.640 41.429 42.059 0.017 0.000 0.894 20 L HN 0.318 nan 8.230 nan 0.000 0.432 21 A N 0.035 122.888 122.820 0.056 0.000 1.902 21 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 21 A C 2.520 180.157 177.584 0.088 0.000 1.181 21 A CA 1.805 53.880 52.037 0.064 0.000 0.623 21 A CB -0.720 18.310 19.000 0.050 0.000 0.818 21 A HN 0.418 nan 8.150 nan 0.000 0.443 22 A N -0.453 122.423 122.820 0.093 0.000 1.933 22 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 22 A C 2.012 179.659 177.584 0.105 0.000 1.175 22 A CA 1.789 53.891 52.037 0.108 0.000 0.628 22 A CB -0.525 18.540 19.000 0.109 0.000 0.814 22 A HN 0.677 nan 8.150 nan 0.000 0.444 23 E N -0.166 120.099 120.200 0.109 0.000 2.153 23 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 23 E C 1.758 178.424 176.600 0.111 0.000 0.988 23 E CA 1.253 57.727 56.400 0.123 0.000 0.811 23 E CB -0.103 29.700 29.700 0.172 0.000 0.746 23 E HN 0.347 nan 8.360 nan 0.000 0.466 24 V N 1.143 121.137 119.914 0.134 0.000 2.358 24 V HA -0.254 3.865 4.120 -0.002 0.000 0.246 24 V C 2.369 178.493 176.094 0.049 0.000 1.047 24 V CA 1.398 63.754 62.300 0.094 0.000 1.035 24 V CB -0.383 31.511 31.823 0.119 0.000 0.658 24 V HN 0.358 nan 8.190 nan 0.000 0.452 25 L N -0.406 120.879 121.223 0.103 0.000 2.141 25 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 25 L C 2.554 179.534 176.870 0.183 0.000 1.094 25 L CA 1.436 56.382 54.840 0.176 0.000 0.763 25 L CB -0.525 41.637 42.059 0.172 0.000 0.908 25 L HN 0.416 nan 8.230 nan 0.000 0.437 26 E N -0.325 119.942 120.200 0.112 0.000 2.072 26 E HA -0.234 4.115 4.350 -0.002 0.000 0.190 26 E C 2.203 178.836 176.600 0.054 0.000 0.982 26 E CA 0.998 57.455 56.400 0.095 0.000 0.803 26 E CB -0.155 29.586 29.700 0.068 0.000 0.755 26 E HN 0.327 nan 8.360 nan 0.000 0.453 27 M N 1.063 120.645 119.600 -0.031 0.000 2.117 27 M HA -0.139 4.340 4.480 -0.002 0.000 0.262 27 M C 2.157 178.466 176.300 0.016 0.000 1.065 27 M CA 1.369 56.598 55.300 -0.118 0.000 1.114 27 M CB -0.246 32.067 32.600 -0.478 0.000 1.361 27 M HN 0.133 nan 8.290 nan 0.000 0.408 28 I N 1.072 121.639 120.570 -0.005 0.000 2.761 28 I HA -0.155 4.013 4.170 -0.002 0.000 0.261 28 I C 2.275 178.415 176.117 0.039 0.000 1.198 28 I CA 0.943 62.246 61.300 0.006 0.000 1.482 28 I CB -0.603 37.310 38.000 -0.146 0.000 1.100 28 I HN 0.353 nan 8.210 nan 0.000 0.445 29 E N 1.420 121.664 120.200 0.074 0.000 2.068 29 E HA -0.252 4.096 4.350 -0.002 0.000 0.207 29 E C -0.463 176.154 176.600 0.029 0.000 1.032 29 E CA 2.390 58.855 56.400 0.109 0.000 0.839 29 E CB -1.533 28.336 29.700 0.282 0.000 0.758 29 E HN 0.294 nan 8.360 nan 0.000 0.457 30 P HA -0.124 nan 4.420 nan 0.000 0.221 30 P C 0.696 177.909 177.300 -0.145 0.000 1.145 30 P CA 1.180 64.226 63.100 -0.090 0.000 0.795 30 P CB -0.302 31.289 31.700 -0.182 0.000 0.775 31 Y N -1.656 118.573 120.300 -0.120 0.000 2.519 31 Y HA 0.006 4.555 4.550 -0.002 0.000 0.287 31 Y C 1.118 176.926 175.900 -0.153 0.000 1.128 31 Y CA 0.120 58.144 58.100 -0.126 0.000 1.282 31 Y CB -0.590 37.788 38.460 -0.137 0.000 1.027 31 Y HN -0.325 nan 8.280 nan 0.000 0.551 32 V N 3.114 122.987 119.914 -0.069 0.000 2.242 32 V HA 0.051 4.170 4.120 -0.002 0.000 0.242 32 V C -0.033 176.023 176.094 -0.062 0.000 1.240 32 V CA 0.023 62.233 62.300 -0.150 0.000 1.211 32 V CB -1.204 30.389 31.823 -0.384 0.000 1.338 32 V HN 0.180 nan 8.190 nan 0.000 0.499 33 K N 4.808 125.188 120.400 -0.034 0.000 2.444 33 K HA 0.557 4.876 4.320 -0.002 0.000 0.252 33 K C -2.832 173.760 176.600 -0.013 0.000 0.993 33 K CA -2.123 54.153 56.287 -0.018 0.000 0.847 33 K CB 2.505 34.992 32.500 -0.021 0.000 1.340 33 K HN 0.124 nan 8.250 nan 0.000 0.446 34 P HA -0.055 nan 4.420 nan 0.000 0.268 34 P C 0.450 177.746 177.300 -0.006 0.000 1.204 34 P CA 0.858 63.955 63.100 -0.005 0.000 0.768 34 P CB 0.716 32.415 31.700 -0.002 0.000 0.842 35 G N 1.477 110.274 108.800 -0.005 0.000 2.279 35 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.223 35 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.223 35 G C 0.011 174.908 174.900 -0.004 0.000 1.015 35 G CA 0.017 45.115 45.100 -0.004 0.000 0.621 35 G HN 0.671 nan 8.290 nan 0.000 0.506 36 V N 2.661 122.572 119.914 -0.005 0.000 2.775 36 V HA 0.624 4.742 4.120 -0.002 0.000 0.299 36 V C 1.017 177.102 176.094 -0.015 0.000 1.062 36 V CA 0.644 62.941 62.300 -0.005 0.000 1.063 36 V CB 1.545 33.368 31.823 0.000 0.000 0.994 36 V HN 1.329 nan 8.190 nan 0.000 0.483 37 S N 3.082 118.771 115.700 -0.017 0.000 2.616 37 S HA 0.252 4.721 4.470 -0.002 0.000 0.277 37 S C 1.188 175.768 174.600 -0.032 0.000 1.234 37 S CA 0.112 58.299 58.200 -0.021 0.000 1.028 37 S CB 1.448 64.637 63.200 -0.018 0.000 0.988 37 S HN 1.061 nan 8.310 nan 0.000 0.522 38 T N -0.491 114.046 114.554 -0.030 0.000 2.915 38 T HA 0.045 4.394 4.350 -0.002 0.000 0.269 38 T C 1.924 176.600 174.700 -0.040 0.000 1.071 38 T CA 1.046 63.125 62.100 -0.035 0.000 1.132 38 T CB -1.174 67.683 68.868 -0.019 0.000 0.878 38 T HN 0.831 nan 8.240 nan 0.000 0.479 39 G N 1.168 109.947 108.800 -0.035 0.000 2.408 39 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.217 39 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.217 39 G C 1.534 176.404 174.900 -0.050 0.000 1.150 39 G CA 0.888 45.964 45.100 -0.041 0.000 0.776 39 G HN 0.550 nan 8.290 nan 0.000 0.542 40 E N 0.503 120.674 120.200 -0.049 0.000 2.072 40 E HA 0.007 4.356 4.350 -0.002 0.000 0.191 40 E C 2.537 179.077 176.600 -0.099 0.000 0.985 40 E CA 0.561 56.925 56.400 -0.060 0.000 0.801 40 E CB -0.429 29.247 29.700 -0.040 0.000 0.750 40 E HN 0.427 nan 8.360 nan 0.000 0.452 41 L N 0.413 121.573 121.223 -0.106 0.000 2.042 41 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 41 L C 2.293 179.079 176.870 -0.140 0.000 1.076 41 L CA 1.826 56.572 54.840 -0.157 0.000 0.749 41 L CB -0.558 41.417 42.059 -0.140 0.000 0.893 41 L HN 0.247 nan 8.230 nan 0.000 0.432 42 D N -0.034 120.313 120.400 -0.088 0.000 2.123 42 D HA -0.201 4.438 4.640 -0.002 0.000 0.196 42 D C 2.331 178.590 176.300 -0.067 0.000 0.992 42 D CA 1.322 55.285 54.000 -0.061 0.000 0.833 42 D CB 0.126 40.903 40.800 -0.040 0.000 0.954 42 D HN 0.086 nan 8.370 nan 0.000 0.455 43 R N -0.271 120.184 120.500 -0.075 0.000 2.075 43 R HA -0.019 4.319 4.340 -0.002 0.000 0.232 43 R C 2.545 178.791 176.300 -0.089 0.000 1.126 43 R CA 1.060 57.119 56.100 -0.068 0.000 0.963 43 R CB -0.288 29.976 30.300 -0.059 0.000 0.858 43 R HN 0.356 nan 8.270 nan 0.000 0.435 44 I N 0.092 120.570 120.570 -0.152 0.000 2.163 44 I HA -0.372 3.797 4.170 -0.002 0.000 0.243 44 I C 2.430 178.448 176.117 -0.164 0.000 1.085 44 I CA 1.109 62.268 61.300 -0.234 0.000 1.347 44 I CB -0.353 37.343 38.000 -0.508 0.000 1.044 44 I HN 0.264 nan 8.210 nan 0.000 0.408 45 C N 0.234 119.450 119.300 -0.140 0.000 2.432 45 C HA -0.172 4.286 4.460 -0.002 0.000 0.277 45 C C 2.738 177.735 174.990 0.012 0.000 1.249 45 C CA 1.119 60.106 59.018 -0.052 0.000 1.725 45 C CB -1.458 26.254 27.740 -0.046 0.000 2.028 45 C HN 0.567 nan 8.230 nan 0.000 0.477 46 N N 0.756 119.447 118.700 -0.015 0.000 2.120 46 N HA -0.160 4.579 4.740 -0.002 0.000 0.188 46 N C 1.131 176.634 175.510 -0.012 0.000 1.024 46 N CA 1.558 54.602 53.050 -0.010 0.000 0.852 46 N CB -0.294 38.182 38.487 -0.018 0.000 1.003 46 N HN 0.457 nan 8.380 nan 0.000 0.424 47 D N -0.204 120.189 120.400 -0.012 0.000 2.123 47 D HA -0.172 4.466 4.640 -0.002 0.000 0.196 47 D C 1.633 177.932 176.300 -0.001 0.000 0.992 47 D CA 0.844 54.837 54.000 -0.012 0.000 0.833 47 D CB -0.494 40.300 40.800 -0.009 0.000 0.954 47 D HN 0.381 nan 8.370 nan 0.000 0.455 48 Y N 1.181 121.426 120.300 -0.091 0.000 2.163 48 Y HA -0.111 4.438 4.550 -0.002 0.000 0.288 48 Y C 2.228 178.071 175.900 -0.095 0.000 1.136 48 Y CA 1.106 59.153 58.100 -0.088 0.000 1.147 48 Y CB -0.382 38.032 38.460 -0.077 0.000 0.987 48 Y HN -0.088 nan 8.280 nan 0.000 0.509 49 I N -1.172 119.357 120.570 -0.068 0.000 2.127 49 I HA -0.335 3.833 4.170 -0.002 0.000 0.241 49 I C 2.152 178.156 176.117 -0.188 0.000 1.075 49 I CA 1.595 62.816 61.300 -0.132 0.000 1.334 49 I CB -0.588 37.393 38.000 -0.032 0.000 1.040 49 I HN 0.082 nan 8.210 nan 0.000 0.405 50 V N 0.815 120.648 119.914 -0.136 0.000 2.302 50 V HA -0.209 3.910 4.120 -0.002 0.000 0.243 50 V C 1.846 177.821 176.094 -0.198 0.000 1.036 50 V CA 2.181 64.409 62.300 -0.120 0.000 1.020 50 V CB -0.892 30.895 31.823 -0.060 0.000 0.657 50 V HN 0.442 nan 8.190 nan 0.000 0.453 51 N N -0.444 118.127 118.700 -0.215 0.000 2.300 51 N HA -0.087 4.652 4.740 -0.002 0.000 0.179 51 N C 1.690 176.905 175.510 -0.491 0.000 1.016 51 N CA 1.119 54.018 53.050 -0.252 0.000 0.876 51 N CB 0.126 38.539 38.487 -0.123 0.000 0.979 51 N HN 0.586 nan 8.380 nan 0.000 0.432 52 E N 0.399 120.268 120.200 -0.551 0.000 2.256 52 E HA 0.054 4.403 4.350 -0.002 0.000 0.198 52 E C 1.398 177.585 176.600 -0.689 0.000 0.908 52 E CA 0.242 56.274 56.400 -0.613 0.000 0.915 52 E CB 0.219 29.603 29.700 -0.526 0.000 0.890 52 E HN 0.283 nan 8.360 nan 0.000 0.484 53 Q N 0.061 119.460 119.800 -0.668 0.000 2.389 53 Q HA -0.003 4.336 4.340 -0.002 0.000 0.204 53 Q C -0.323 175.562 176.000 -0.191 0.000 0.944 53 Q CA 0.315 55.883 55.803 -0.393 0.000 0.908 53 Q CB 0.340 28.879 28.738 -0.331 0.000 1.002 53 Q HN 0.316 nan 8.270 nan 0.000 0.493 54 H N -1.719 117.263 119.070 -0.147 0.000 2.839 54 H HA -0.164 4.390 4.556 -0.002 0.000 0.298 54 H C -0.265 175.014 175.328 -0.080 0.000 1.224 54 H CA 0.803 56.795 56.048 -0.095 0.000 1.144 54 H CB -1.687 28.030 29.762 -0.075 0.000 1.372 54 H HN 0.404 nan 8.280 nan 0.000 0.408 55 A N -0.204 122.599 122.820 -0.030 0.000 2.578 55 A HA 0.914 5.233 4.320 -0.002 0.000 0.255 55 A C 0.337 177.891 177.584 -0.049 0.000 1.251 55 A CA 0.029 52.044 52.037 -0.037 0.000 0.882 55 A CB 1.885 20.853 19.000 -0.054 0.000 1.416 55 A HN 0.586 nan 8.150 nan 0.000 0.462 56 V N -2.766 117.111 119.914 -0.062 0.000 3.114 56 V HA 0.787 4.906 4.120 -0.002 0.000 0.308 56 V C -0.124 175.927 176.094 -0.071 0.000 1.168 56 V CA -0.163 62.104 62.300 -0.056 0.000 1.015 56 V CB 1.216 33.012 31.823 -0.045 0.000 1.050 56 V HN 1.368 nan 8.190 nan 0.000 0.433 57 S N 1.695 117.369 115.700 -0.044 0.000 2.528 57 S HA 0.607 5.076 4.470 -0.002 0.000 0.277 57 S C 1.205 175.774 174.600 -0.051 0.000 1.297 57 S CA 0.149 58.325 58.200 -0.040 0.000 1.052 57 S CB 1.082 64.286 63.200 0.006 0.000 0.917 57 S HN 1.863 nan 8.310 nan 0.000 0.492 58 A N 3.918 126.660 122.820 -0.131 0.000 2.169 58 A HA 0.093 4.411 4.320 -0.002 0.000 0.212 58 A C 2.014 179.623 177.584 0.042 0.000 1.153 58 A CA 0.563 52.503 52.037 -0.161 0.000 0.756 58 A CB -0.846 17.858 19.000 -0.492 0.000 0.813 58 A HN 0.925 nan 8.150 nan 0.000 0.471 59 C N -1.243 118.106 119.300 0.081 0.000 2.486 59 C HA 0.152 4.611 4.460 -0.002 0.000 0.279 59 C C 1.179 176.346 174.990 0.295 0.000 1.302 59 C CA -0.357 58.779 59.018 0.196 0.000 1.720 59 C CB -1.419 26.352 27.740 0.052 0.000 2.030 59 C HN 0.586 nan 8.230 nan 0.000 0.490 60 L N 2.073 123.422 121.223 0.210 0.000 2.698 60 L HA 0.368 4.707 4.340 -0.002 0.000 0.272 60 L C 1.170 178.146 176.870 0.176 0.000 1.154 60 L CA 1.586 56.527 54.840 0.168 0.000 0.964 60 L CB -0.617 41.490 42.059 0.081 0.000 1.272 60 L HN 0.588 nan 8.230 nan 0.000 0.483 61 G N 3.204 112.115 108.800 0.185 0.000 2.195 61 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.246 61 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.246 61 G C 0.137 175.202 174.900 0.274 0.000 0.984 61 G CA 0.150 45.360 45.100 0.183 0.000 0.633 61 G HN 0.802 nan 8.290 nan 0.000 0.525 62 Y N 2.874 123.309 120.300 0.226 0.000 2.713 62 Y HA 0.324 4.874 4.550 -0.000 0.000 0.341 62 Y C 1.499 177.624 175.900 0.375 0.000 1.167 62 Y CA 1.063 59.316 58.100 0.255 0.000 1.503 62 Y CB -0.919 37.659 38.460 0.197 0.000 1.199 62 Y HN 0.535 nan 8.280 nan 0.000 0.525 63 H N 3.684 122.579 119.070 -0.292 0.000 2.690 63 H HA -0.249 4.306 4.556 -0.001 0.000 0.309 63 H C 1.379 176.817 175.328 0.184 0.000 1.138 63 H CA 0.403 56.340 56.048 -0.186 0.000 1.142 63 H CB -1.238 28.259 29.762 -0.440 0.000 1.410 63 H HN 1.153 nan 8.280 nan 0.000 0.409 64 G N -0.759 108.224 108.800 0.306 0.000 2.175 64 G HA2 -0.375 3.583 3.960 -0.002 0.000 0.244 64 G HA3 -0.375 3.583 3.960 -0.002 0.000 0.244 64 G C 0.016 175.103 174.900 0.312 0.000 0.982 64 G CA 0.152 45.438 45.100 0.310 0.000 0.641 64 G HN 0.576 nan 8.290 nan 0.000 0.527 65 Y N 3.022 123.353 120.300 0.052 0.000 2.721 65 Y HA 0.323 4.872 4.550 -0.002 0.000 0.329 65 Y C -0.262 175.499 175.900 -0.231 0.000 1.211 65 Y CA -0.533 57.263 58.100 -0.508 0.000 1.512 65 Y CB 1.051 39.106 38.460 -0.675 0.000 1.249 65 Y HN 0.093 nan 8.280 nan 0.000 0.549 66 P HA -0.032 nan 4.420 nan 0.000 0.235 66 P C -0.288 176.734 177.300 -0.463 0.000 1.177 66 P CA 1.021 63.837 63.100 -0.474 0.000 0.785 66 P CB 0.697 32.175 31.700 -0.370 0.000 0.885 67 K N -0.828 119.109 120.400 -0.771 0.000 2.354 67 K HA 0.411 4.730 4.320 -0.002 0.000 0.238 67 K C 1.241 177.864 176.600 0.039 0.000 1.068 67 K CA -0.654 55.448 56.287 -0.309 0.000 0.925 67 K CB 0.610 32.939 32.500 -0.286 0.000 1.286 67 K HN -0.266 nan 8.250 nan 0.000 0.500 68 S N -0.287 115.458 115.700 0.075 0.000 2.456 68 S HA 0.047 4.516 4.470 -0.002 0.000 0.224 68 S C 0.766 175.440 174.600 0.123 0.000 1.035 68 S CA -0.091 58.168 58.200 0.099 0.000 0.940 68 S CB 0.232 63.452 63.200 0.032 0.000 0.799 68 S HN 0.471 nan 8.310 nan 0.000 0.508 69 V N -1.804 118.193 119.914 0.139 0.000 3.130 69 V HA 0.669 4.788 4.120 -0.002 0.000 0.310 69 V C -0.953 175.226 176.094 0.142 0.000 1.158 69 V CA -1.394 60.965 62.300 0.097 0.000 1.029 69 V CB 1.232 33.085 31.823 0.049 0.000 1.057 69 V HN 0.089 nan 8.190 nan 0.000 0.436 70 C N 2.542 121.880 119.300 0.064 0.000 2.329 70 C HA 0.753 5.212 4.460 -0.002 0.000 0.329 70 C C 0.015 175.051 174.990 0.077 0.000 1.275 70 C CA -0.323 58.745 59.018 0.083 0.000 1.726 70 C CB -0.270 27.474 27.740 0.007 0.000 2.291 70 C HN 0.751 nan 8.230 nan 0.000 0.514 71 I N 3.134 123.753 120.570 0.082 0.000 2.439 71 I HA 0.283 4.452 4.170 -0.002 0.000 0.283 71 I C -0.272 175.873 176.117 0.047 0.000 1.023 71 I CA 0.293 61.622 61.300 0.050 0.000 1.100 71 I CB 1.387 39.402 38.000 0.024 0.000 1.238 71 I HN 0.588 nan 8.210 nan 0.000 0.445 72 S N 7.089 122.808 115.700 0.031 0.000 2.449 72 S HA 0.657 5.125 4.470 -0.002 0.000 0.310 72 S C -0.343 174.259 174.600 0.004 0.000 1.096 72 S CA -0.523 57.686 58.200 0.015 0.000 1.095 72 S CB 1.623 64.818 63.200 -0.009 0.000 1.007 72 S HN 0.358 nan 8.310 nan 0.000 0.474 73 I N 3.307 123.880 120.570 0.004 0.000 2.404 73 I HA 0.344 4.513 4.170 -0.002 0.000 0.293 73 I C 0.556 176.668 176.117 -0.008 0.000 0.992 73 I CA -0.629 60.671 61.300 0.000 0.000 1.149 73 I CB 1.282 39.285 38.000 0.005 0.000 1.315 73 I HN 0.599 nan 8.210 nan 0.000 0.446 74 N N 4.193 122.884 118.700 -0.015 0.000 1.613 74 N HA -0.319 4.420 4.740 -0.002 0.000 0.146 74 N C 1.336 176.829 175.510 -0.028 0.000 0.527 74 N CA 2.259 55.296 53.050 -0.021 0.000 1.174 74 N CB -0.710 37.770 38.487 -0.011 0.000 1.340 74 N HN 0.825 nan 8.380 nan 0.000 0.437 75 E N 2.342 122.531 120.200 -0.019 0.000 2.418 75 E HA -0.004 4.345 4.350 -0.002 0.000 0.197 75 E C 0.403 176.991 176.600 -0.022 0.000 1.026 75 E CA 0.490 56.878 56.400 -0.019 0.000 0.862 75 E CB -0.257 29.438 29.700 -0.008 0.000 0.799 75 E HN 0.375 nan 8.360 nan 0.000 0.518 76 V N 2.426 122.329 119.914 -0.019 0.000 2.521 76 V HA -0.060 4.058 4.120 -0.002 0.000 0.286 76 V C 1.647 177.710 176.094 -0.051 0.000 1.034 76 V CA -0.091 62.196 62.300 -0.021 0.000 1.045 76 V CB 1.393 33.215 31.823 -0.002 0.000 0.974 76 V HN 0.022 nan 8.190 nan 0.000 0.480 77 V N 4.137 124.004 119.914 -0.079 0.000 2.379 77 V HA -0.023 4.095 4.120 -0.002 0.000 0.243 77 V C 0.800 176.785 176.094 -0.182 0.000 1.035 77 V CA 1.567 63.792 62.300 -0.125 0.000 1.035 77 V CB 0.131 31.869 31.823 -0.141 0.000 0.673 77 V HN 1.102 nan 8.190 nan 0.000 0.457 78 C N -3.138 116.024 119.300 -0.231 0.000 3.275 78 C HA 0.518 4.977 4.460 -0.002 0.000 0.340 78 C C 0.272 175.187 174.990 -0.125 0.000 1.366 78 C CA -0.631 58.227 59.018 -0.267 0.000 1.227 78 C CB 0.656 28.053 27.740 -0.571 0.000 1.512 78 C HN 0.703 nan 8.230 nan 0.000 0.461 79 H N -0.648 118.402 119.070 -0.034 0.000 2.861 79 H HA -0.129 4.426 4.556 -0.002 0.000 0.289 79 H C 0.948 176.362 175.328 0.143 0.000 1.176 79 H CA 0.502 56.581 56.048 0.053 0.000 1.146 79 H CB -1.282 28.585 29.762 0.175 0.000 1.330 79 H HN 1.235 nan 8.280 nan 0.000 0.379 80 G N 0.789 109.705 108.800 0.194 0.000 2.441 80 G HA2 0.382 4.341 3.960 -0.002 0.000 0.243 80 G HA3 0.382 4.341 3.960 -0.002 0.000 0.243 80 G C 0.286 175.297 174.900 0.186 0.000 1.281 80 G CA -0.407 44.789 45.100 0.160 0.000 0.854 80 G HN 0.327 nan 8.290 nan 0.000 0.560 81 I N 3.416 124.075 120.570 0.148 0.000 2.315 81 I HA 0.168 4.337 4.170 -0.002 0.000 0.291 81 I C -1.907 174.221 176.117 0.020 0.000 1.006 81 I CA -1.821 59.522 61.300 0.070 0.000 1.265 81 I CB 1.889 39.883 38.000 -0.009 0.000 1.387 81 I HN 0.247 nan 8.210 nan 0.000 0.475 82 P HA -0.016 nan 4.420 nan 0.000 0.264 82 P C -1.039 176.241 177.300 -0.033 0.000 1.183 82 P CA 0.320 63.411 63.100 -0.015 0.000 0.763 82 P CB 0.420 32.106 31.700 -0.025 0.000 0.807 83 D N 1.464 121.850 120.400 -0.022 0.000 2.936 83 D HA 0.100 4.739 4.640 -0.002 0.000 0.238 83 D C 0.216 176.504 176.300 -0.020 0.000 1.248 83 D CA -0.415 53.572 54.000 -0.022 0.000 0.903 83 D CB 0.874 41.669 40.800 -0.009 0.000 1.544 83 D HN 0.096 nan 8.370 nan 0.000 0.543 84 D N 2.416 122.802 120.400 -0.023 0.000 2.265 84 D HA -0.095 4.543 4.640 -0.002 0.000 0.208 84 D C 1.389 177.681 176.300 -0.014 0.000 0.977 84 D CA 0.985 54.973 54.000 -0.020 0.000 0.871 84 D CB 0.238 41.026 40.800 -0.020 0.000 0.925 84 D HN 0.493 nan 8.370 nan 0.000 0.485 85 A N -0.013 122.801 122.820 -0.010 0.000 2.195 85 A HA 0.009 4.328 4.320 -0.002 0.000 0.210 85 A C 1.227 178.808 177.584 -0.005 0.000 1.165 85 A CA 0.001 52.034 52.037 -0.006 0.000 0.806 85 A CB 0.135 19.133 19.000 -0.004 0.000 0.847 85 A HN -0.103 nan 8.150 nan 0.000 0.482 86 K N 1.316 121.713 120.400 -0.006 0.000 2.273 86 K HA 0.485 4.804 4.320 -0.002 0.000 0.287 86 K C -0.963 175.633 176.600 -0.007 0.000 1.089 86 K CA 0.031 56.316 56.287 -0.004 0.000 0.909 86 K CB -0.326 32.173 32.500 -0.001 0.000 1.123 86 K HN 0.344 nan 8.250 nan 0.000 0.473 87 L N 5.675 126.895 121.223 -0.005 0.000 2.309 87 L HA 0.426 4.765 4.340 -0.002 0.000 0.282 87 L C 0.047 176.914 176.870 -0.006 0.000 1.036 87 L CA -1.038 53.798 54.840 -0.007 0.000 0.806 87 L CB 1.002 43.058 42.059 -0.005 0.000 1.220 87 L HN 0.366 nan 8.230 nan 0.000 0.429 88 L N 3.698 124.916 121.223 -0.009 0.000 2.452 88 L HA 0.362 4.700 4.340 -0.002 0.000 0.267 88 L C 0.201 177.069 176.870 -0.003 0.000 1.188 88 L CA -0.123 54.713 54.840 -0.008 0.000 0.821 88 L CB 0.643 42.694 42.059 -0.015 0.000 1.102 88 L HN 0.698 nan 8.230 nan 0.000 0.470 89 K N -0.172 120.228 120.400 0.000 0.000 2.466 89 K HA 0.364 4.682 4.320 -0.002 0.000 0.260 89 K C -1.259 175.344 176.600 0.006 0.000 1.011 89 K CA -1.048 55.241 56.287 0.002 0.000 0.871 89 K CB 1.436 33.938 32.500 0.002 0.000 1.404 89 K HN 0.291 nan 8.250 nan 0.000 0.450 90 D N -0.130 120.274 120.400 0.006 0.000 2.586 90 D HA 0.150 4.789 4.640 -0.002 0.000 0.234 90 D C 1.111 177.417 176.300 0.010 0.000 1.132 90 D CA 2.820 56.825 54.000 0.009 0.000 0.860 90 D CB 0.121 40.925 40.800 0.007 0.000 1.159 90 D HN 0.803 nan 8.370 nan 0.000 0.490 91 G N 3.152 111.960 108.800 0.014 0.000 2.241 91 G HA2 -0.264 3.694 3.960 -0.002 0.000 0.244 91 G HA3 -0.264 3.694 3.960 -0.002 0.000 0.244 91 G C 0.113 175.021 174.900 0.013 0.000 0.998 91 G CA 0.093 45.201 45.100 0.014 0.000 0.621 91 G HN 0.626 nan 8.290 nan 0.000 0.519 92 D N 1.170 121.578 120.400 0.013 0.000 2.443 92 D HA 0.429 5.068 4.640 -0.002 0.000 0.239 92 D C 1.208 177.519 176.300 0.020 0.000 1.136 92 D CA 0.622 54.630 54.000 0.012 0.000 0.879 92 D CB 0.760 41.566 40.800 0.011 0.000 1.195 92 D HN 0.811 nan 8.370 nan 0.000 0.443 93 I N -1.391 119.185 120.570 0.010 0.000 2.377 93 I HA 0.559 4.728 4.170 -0.002 0.000 0.293 93 I C -0.816 175.311 176.117 0.016 0.000 0.987 93 I CA -0.864 60.442 61.300 0.011 0.000 1.185 93 I CB 1.623 39.611 38.000 -0.020 0.000 1.341 93 I HN -0.127 nan 8.210 nan 0.000 0.455 94 V N 5.507 125.454 119.914 0.056 0.000 2.588 94 V HA 0.434 4.552 4.120 -0.002 0.000 0.304 94 V C -0.409 175.755 176.094 0.117 0.000 1.042 94 V CA -0.589 61.757 62.300 0.077 0.000 0.877 94 V CB 1.746 33.623 31.823 0.089 0.000 0.996 94 V HN 0.881 nan 8.190 nan 0.000 0.425 95 N N 4.364 123.091 118.700 0.045 0.000 2.372 95 N HA 0.552 5.291 4.740 -0.002 0.000 0.291 95 N C -1.415 174.145 175.510 0.084 0.000 1.024 95 N CA -0.401 52.653 53.050 0.006 0.000 0.873 95 N CB 1.768 40.198 38.487 -0.094 0.000 1.206 95 N HN 0.666 nan 8.380 nan 0.000 0.486 96 I N 2.081 122.750 120.570 0.166 0.000 2.382 96 I HA 0.162 4.331 4.170 -0.002 0.000 0.286 96 I C -0.492 175.682 176.117 0.093 0.000 1.002 96 I CA -0.801 60.585 61.300 0.144 0.000 1.135 96 I CB 1.690 39.810 38.000 0.201 0.000 1.288 96 I HN 0.367 nan 8.210 nan 0.000 0.448 97 D N 6.626 127.063 120.400 0.061 0.000 2.280 97 D HA 0.423 5.061 4.640 -0.002 0.000 0.236 97 D C -1.028 175.307 176.300 0.059 0.000 1.082 97 D CA -0.195 53.839 54.000 0.056 0.000 0.834 97 D CB 1.962 42.800 40.800 0.063 0.000 1.100 97 D HN 0.086 nan 8.370 nan 0.000 0.486 98 V N 3.352 123.303 119.914 0.063 0.000 2.540 98 V HA 0.517 4.635 4.120 -0.002 0.000 0.302 98 V C 0.026 176.144 176.094 0.041 0.000 1.035 98 V CA -0.567 61.764 62.300 0.051 0.000 0.873 98 V CB 2.107 33.964 31.823 0.057 0.000 0.992 98 V HN 0.608 nan 8.190 nan 0.000 0.428 99 T N 3.970 118.523 114.554 -0.001 0.000 2.881 99 T HA 0.612 4.961 4.350 -0.002 0.000 0.291 99 T C -0.618 174.000 174.700 -0.137 0.000 0.990 99 T CA -0.385 61.662 62.100 -0.088 0.000 0.976 99 T CB 1.653 70.383 68.868 -0.230 0.000 0.970 99 T HN 0.329 nan 8.240 nan 0.000 0.438 100 V N 4.272 124.110 119.914 -0.128 0.000 2.715 100 V HA 0.618 4.737 4.120 -0.002 0.000 0.310 100 V C -0.405 175.549 176.094 -0.233 0.000 1.054 100 V CA -0.942 61.275 62.300 -0.138 0.000 0.928 100 V CB 2.040 33.824 31.823 -0.064 0.000 1.007 100 V HN 0.791 nan 8.190 nan 0.000 0.437 101 I N 3.504 123.914 120.570 -0.266 0.000 2.433 101 I HA 0.630 4.798 4.170 -0.002 0.000 0.292 101 I C -0.608 175.406 176.117 -0.172 0.000 1.001 101 I CA -0.703 60.382 61.300 -0.358 0.000 1.119 101 I CB 1.944 39.664 38.000 -0.467 0.000 1.289 101 I HN 0.454 nan 8.210 nan 0.000 0.438 102 K N 4.560 124.898 120.400 -0.104 0.000 2.565 102 K HA 0.280 4.598 4.320 -0.002 0.000 0.251 102 K C -0.524 176.094 176.600 0.030 0.000 0.956 102 K CA -0.360 55.908 56.287 -0.032 0.000 0.809 102 K CB 0.990 33.481 32.500 -0.015 0.000 1.267 102 K HN 0.495 nan 8.250 nan 0.000 0.438 103 D N 3.457 123.874 120.400 0.028 0.000 2.751 103 D HA -0.185 4.454 4.640 -0.002 0.000 0.233 103 D C 0.688 177.064 176.300 0.126 0.000 1.149 103 D CA 2.721 56.765 54.000 0.073 0.000 0.682 103 D CB -1.078 39.776 40.800 0.091 0.000 1.068 103 D HN 1.055 nan 8.370 nan 0.000 0.429 104 G N -2.081 106.726 108.800 0.012 0.000 2.225 104 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.254 104 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.254 104 G C 0.289 175.010 174.900 -0.298 0.000 0.988 104 G CA 0.283 45.310 45.100 -0.123 0.000 0.625 104 G HN 0.446 nan 8.290 nan 0.000 0.527 105 F N 0.458 120.380 119.950 -0.046 0.000 2.507 105 F HA 0.770 5.296 4.527 -0.001 0.000 0.327 105 F C 0.680 176.421 175.800 -0.097 0.000 1.068 105 F CA -0.994 57.009 58.000 0.005 0.000 0.965 105 F CB 1.420 40.434 39.000 0.023 0.000 1.192 105 F HN 0.040 nan 8.300 nan 0.000 0.476 106 H N -0.338 118.791 119.070 0.099 0.000 2.483 106 H HA 0.652 5.206 4.556 -0.003 0.000 0.338 106 H C 0.090 175.422 175.328 0.007 0.000 1.152 106 H CA -0.907 55.117 56.048 -0.040 0.000 1.264 106 H CB 1.413 31.076 29.762 -0.165 0.000 1.510 106 H HN 0.727 nan 8.280 nan 0.000 0.530 107 G N 1.016 109.855 108.800 0.065 0.000 2.737 107 G HA2 0.377 4.336 3.960 -0.002 0.000 0.290 107 G HA3 0.377 4.336 3.960 -0.002 0.000 0.290 107 G C -1.429 173.496 174.900 0.042 0.000 1.482 107 G CA -0.477 44.656 45.100 0.056 0.000 1.017 107 G HN 0.565 nan 8.290 nan 0.000 0.529 108 D N 0.767 121.215 120.400 0.080 0.000 2.492 108 D HA 0.710 5.348 4.640 -0.002 0.000 0.248 108 D C -0.390 175.976 176.300 0.109 0.000 1.101 108 D CA -0.151 53.913 54.000 0.108 0.000 0.840 108 D CB 2.229 43.154 40.800 0.208 0.000 1.209 108 D HN 0.367 nan 8.370 nan 0.000 0.524 109 T N 0.966 115.576 114.554 0.093 0.000 2.821 109 T HA 0.717 5.065 4.350 -0.002 0.000 0.306 109 T C -1.670 173.048 174.700 0.030 0.000 1.313 109 T CA -0.381 61.756 62.100 0.062 0.000 1.012 109 T CB 0.952 69.871 68.868 0.085 0.000 1.298 109 T HN 0.452 nan 8.240 nan 0.000 0.502 110 S N 1.740 117.418 115.700 -0.036 0.000 2.565 110 S HA 0.851 5.320 4.470 -0.002 0.000 0.269 110 S C -1.580 172.901 174.600 -0.199 0.000 1.153 110 S CA -0.893 57.266 58.200 -0.068 0.000 0.835 110 S CB 1.900 65.071 63.200 -0.048 0.000 1.122 110 S HN 1.162 nan 8.310 nan 0.000 0.462 111 K N 0.261 120.466 120.400 -0.326 0.000 2.548 111 K HA 0.665 4.983 4.320 -0.002 0.000 0.282 111 K C -1.259 174.814 176.600 -0.879 0.000 1.006 111 K CA -1.139 54.724 56.287 -0.705 0.000 0.892 111 K CB 1.202 33.400 32.500 -0.504 0.000 1.499 111 K HN 0.481 nan 8.250 nan 0.000 0.433 112 M N 1.446 120.326 119.600 -1.200 0.000 2.367 112 M HA 0.478 4.956 4.480 -0.002 0.000 0.339 112 M C -1.128 174.787 176.300 -0.643 0.000 1.177 112 M CA -0.407 54.474 55.300 -0.698 0.000 1.068 112 M CB 0.334 32.607 32.600 -0.546 0.000 1.602 112 M HN 0.614 nan 8.290 nan 0.000 0.457 113 F N 1.852 121.738 119.950 -0.107 0.000 2.565 113 F HA 0.605 5.130 4.527 -0.002 0.000 0.313 113 F C -0.164 175.617 175.800 -0.031 0.000 1.091 113 F CA -0.652 57.323 58.000 -0.042 0.000 0.915 113 F CB 1.464 40.445 39.000 -0.032 0.000 1.208 113 F HN 0.344 nan 8.300 nan 0.000 0.453 114 I N 3.429 124.097 120.570 0.164 0.000 2.362 114 I HA 0.379 4.548 4.170 -0.002 0.000 0.289 114 I C -0.792 175.379 176.117 0.089 0.000 0.994 114 I CA -1.033 60.324 61.300 0.094 0.000 1.158 114 I CB 1.652 39.688 38.000 0.059 0.000 1.315 114 I HN 0.218 nan 8.210 nan 0.000 0.451 115 V N 6.365 126.316 119.914 0.062 0.000 2.461 115 V HA 0.518 4.637 4.120 -0.002 0.000 0.275 115 V C 1.058 177.169 176.094 0.029 0.000 1.047 115 V CA 0.339 62.663 62.300 0.040 0.000 0.955 115 V CB 0.320 32.157 31.823 0.023 0.000 0.988 115 V HN 1.118 nan 8.190 nan 0.000 0.471 116 G N 4.610 113.424 108.800 0.024 0.000 2.582 116 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.288 116 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.288 116 G C 0.175 175.088 174.900 0.021 0.000 1.247 116 G CA 0.548 45.658 45.100 0.018 0.000 0.972 116 G HN 0.950 nan 8.290 nan 0.000 0.557 117 K N 2.935 123.345 120.400 0.017 0.000 2.378 117 K HA 0.371 4.690 4.320 -0.002 0.000 0.288 117 K C -1.727 174.884 176.600 0.019 0.000 1.057 117 K CA -0.964 55.333 56.287 0.017 0.000 0.971 117 K CB 0.706 33.214 32.500 0.013 0.000 0.975 117 K HN 0.383 nan 8.250 nan 0.000 0.475 118 P HA 0.018 nan 4.420 nan 0.000 0.274 118 P C -0.639 176.674 177.300 0.020 0.000 1.231 118 P CA -0.346 62.768 63.100 0.023 0.000 0.790 118 P CB 1.005 32.721 31.700 0.027 0.000 0.951 119 T N -0.747 113.819 114.554 0.020 0.000 2.918 119 T HA 0.258 4.607 4.350 -0.002 0.000 0.283 119 T C 1.662 176.377 174.700 0.025 0.000 1.001 119 T CA -0.849 61.263 62.100 0.020 0.000 1.041 119 T CB 0.421 69.299 68.868 0.017 0.000 1.028 119 T HN 0.125 nan 8.240 nan 0.000 0.511 120 I N 0.656 121.242 120.570 0.027 0.000 2.163 120 I HA -0.135 4.034 4.170 -0.002 0.000 0.243 120 I C 2.423 178.569 176.117 0.048 0.000 1.085 120 I CA 1.576 62.897 61.300 0.035 0.000 1.347 120 I CB -1.118 36.901 38.000 0.032 0.000 1.044 120 I HN 0.639 nan 8.210 nan 0.000 0.408 121 M N 0.331 119.962 119.600 0.050 0.000 2.229 121 M HA -0.050 4.428 4.480 -0.002 0.000 0.264 121 M C 2.330 178.652 176.300 0.036 0.000 1.063 121 M CA 1.376 56.718 55.300 0.070 0.000 1.114 121 M CB -1.861 30.780 32.600 0.068 0.000 1.387 121 M HN 0.254 nan 8.290 nan 0.000 0.420 122 G N -0.335 108.475 108.800 0.016 0.000 2.404 122 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.215 122 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.215 122 G C 1.547 176.449 174.900 0.004 0.000 1.174 122 G CA 0.639 45.737 45.100 -0.004 0.000 0.780 122 G HN 0.444 nan 8.290 nan 0.000 0.537 123 E N 0.807 121.021 120.200 0.024 0.000 2.051 123 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 123 E C 2.475 179.101 176.600 0.044 0.000 0.991 123 E CA 0.970 57.390 56.400 0.032 0.000 0.799 123 E CB -0.246 29.474 29.700 0.034 0.000 0.748 123 E HN 0.451 nan 8.360 nan 0.000 0.449 124 R N 0.101 120.642 120.500 0.068 0.000 2.073 124 R HA -0.158 4.180 4.340 -0.002 0.000 0.234 124 R C 2.687 179.062 176.300 0.125 0.000 1.134 124 R CA 1.391 57.564 56.100 0.122 0.000 0.952 124 R CB -0.399 30.011 30.300 0.182 0.000 0.850 124 R HN 0.195 nan 8.270 nan 0.000 0.433 125 L N 0.633 121.852 121.223 -0.007 0.000 2.012 125 L HA -0.210 4.128 4.340 -0.002 0.000 0.210 125 L C 2.171 178.967 176.870 -0.124 0.000 1.073 125 L CA 1.785 56.446 54.840 -0.300 0.000 0.748 125 L CB -0.709 41.097 42.059 -0.422 0.000 0.891 125 L HN 0.319 nan 8.230 nan 0.000 0.431 126 C N -0.677 118.608 119.300 -0.025 0.000 2.446 126 C HA -0.113 4.346 4.460 -0.002 0.000 0.277 126 C C 2.869 177.907 174.990 0.081 0.000 1.275 126 C CA 0.963 60.036 59.018 0.091 0.000 1.727 126 C CB -1.041 26.755 27.740 0.094 0.000 2.010 126 C HN 0.571 nan 8.230 nan 0.000 0.486 127 R N 0.825 121.342 120.500 0.029 0.000 2.073 127 R HA -0.114 4.225 4.340 -0.002 0.000 0.234 127 R C 2.037 178.333 176.300 -0.007 0.000 1.134 127 R CA 1.631 57.719 56.100 -0.020 0.000 0.952 127 R CB -0.236 30.078 30.300 0.023 0.000 0.850 127 R HN 0.346 nan 8.270 nan 0.000 0.433 128 I N 0.735 121.366 120.570 0.103 0.000 2.226 128 I HA -0.211 3.957 4.170 -0.002 0.000 0.245 128 I C 2.120 178.357 176.117 0.201 0.000 1.100 128 I CA 1.535 62.968 61.300 0.222 0.000 1.374 128 I CB -1.392 36.791 38.000 0.305 0.000 1.057 128 I HN 0.258 nan 8.210 nan 0.000 0.413 129 T N 0.302 114.904 114.554 0.079 0.000 2.746 129 T HA -0.255 4.093 4.350 -0.002 0.000 0.267 129 T C 1.865 176.510 174.700 -0.092 0.000 1.039 129 T CA 1.555 63.694 62.100 0.066 0.000 1.142 129 T CB -0.234 68.704 68.868 0.117 0.000 0.866 129 T HN 0.395 nan 8.240 nan 0.000 0.444 130 Q N 0.675 120.211 119.800 -0.440 0.000 2.124 130 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 130 Q C 2.131 177.725 176.000 -0.677 0.000 0.977 130 Q CA 1.375 56.585 55.803 -0.989 0.000 0.850 130 Q CB -0.045 27.787 28.738 -1.510 0.000 0.901 130 Q HN 0.595 nan 8.270 nan 0.000 0.429 131 E N -0.022 119.953 120.200 -0.376 0.000 2.153 131 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 131 E C 2.098 178.557 176.600 -0.234 0.000 0.988 131 E CA 1.273 57.523 56.400 -0.249 0.000 0.811 131 E CB 0.011 29.700 29.700 -0.018 0.000 0.746 131 E HN 0.452 nan 8.360 nan 0.000 0.466 132 S N 0.903 116.591 115.700 -0.020 0.000 2.383 132 S HA -0.143 4.326 4.470 -0.002 0.000 0.227 132 S C 2.059 176.669 174.600 0.017 0.000 1.026 132 S CA 0.705 58.933 58.200 0.046 0.000 0.981 132 S CB -0.205 63.163 63.200 0.280 0.000 0.818 132 S HN 0.204 nan 8.310 nan 0.000 0.472 133 L N 0.354 121.582 121.223 0.007 0.000 2.056 133 L HA 0.103 4.441 4.340 -0.002 0.000 0.207 133 L C 2.247 179.243 176.870 0.209 0.000 1.078 133 L CA 1.673 56.572 54.840 0.100 0.000 0.749 133 L CB -1.152 40.959 42.059 0.086 0.000 0.901 133 L HN 0.215 nan 8.230 nan 0.000 0.433 134 Y N -0.072 120.188 120.300 -0.066 0.000 2.145 134 Y HA -0.228 4.320 4.550 -0.002 0.000 0.286 134 Y C 2.608 178.460 175.900 -0.080 0.000 1.145 134 Y CA 1.446 59.505 58.100 -0.068 0.000 1.148 134 Y CB -1.033 37.364 38.460 -0.105 0.000 0.981 134 Y HN 0.295 nan 8.280 nan 0.000 0.507 135 L N -0.258 120.978 121.223 0.022 0.000 2.042 135 L HA -0.207 4.131 4.340 -0.002 0.000 0.210 135 L C 2.359 179.235 176.870 0.009 0.000 1.076 135 L CA 1.817 56.618 54.840 -0.066 0.000 0.749 135 L CB -0.509 41.397 42.059 -0.255 0.000 0.893 135 L HN 0.142 nan 8.230 nan 0.000 0.432 136 A N 0.241 123.093 122.820 0.052 0.000 1.873 136 A HA -0.154 4.165 4.320 -0.002 0.000 0.215 136 A C 2.180 179.825 177.584 0.102 0.000 1.186 136 A CA 1.765 53.858 52.037 0.093 0.000 0.616 136 A CB -0.901 18.185 19.000 0.143 0.000 0.823 136 A HN 0.520 nan 8.150 nan 0.000 0.442 137 L N -0.921 120.364 121.223 0.103 0.000 2.079 137 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 137 L C 2.692 179.593 176.870 0.053 0.000 1.081 137 L CA 1.340 56.221 54.840 0.068 0.000 0.752 137 L CB -0.438 41.637 42.059 0.026 0.000 0.896 137 L HN 0.345 nan 8.230 nan 0.000 0.433 138 R N -0.582 119.946 120.500 0.047 0.000 2.285 138 R HA -0.044 4.294 4.340 -0.002 0.000 0.213 138 R C 1.984 178.394 176.300 0.184 0.000 1.068 138 R CA 0.861 57.010 56.100 0.083 0.000 1.004 138 R CB -0.107 30.212 30.300 0.030 0.000 0.873 138 R HN 0.442 nan 8.270 nan 0.000 0.467 139 M N -0.031 119.627 119.600 0.097 0.000 2.501 139 M HA 0.051 4.529 4.480 -0.002 0.000 0.261 139 M C 0.319 176.590 176.300 -0.049 0.000 1.129 139 M CA 0.231 55.546 55.300 0.026 0.000 1.126 139 M CB 0.695 33.310 32.600 0.025 0.000 1.359 139 M HN -0.210 nan 8.290 nan 0.000 0.471 140 V N 4.182 124.116 119.914 0.033 0.000 2.475 140 V HA -0.023 4.095 4.120 -0.002 0.000 0.292 140 V C 0.051 176.119 176.094 -0.044 0.000 1.003 140 V CA 0.616 62.940 62.300 0.041 0.000 1.120 140 V CB -1.110 30.768 31.823 0.093 0.000 0.937 140 V HN 0.422 nan 8.190 nan 0.000 0.476 141 K N 4.570 124.928 120.400 -0.070 0.000 2.639 141 K HA 0.493 4.811 4.320 -0.002 0.000 0.279 141 K C -3.426 173.146 176.600 -0.047 0.000 0.976 141 K CA -1.928 54.301 56.287 -0.096 0.000 0.861 141 K CB 1.606 33.929 32.500 -0.295 0.000 1.436 141 K HN 0.187 nan 8.250 nan 0.000 0.400 142 P HA 0.027 nan 4.420 nan 0.000 0.264 142 P C 0.635 177.922 177.300 -0.022 0.000 1.183 142 P CA 1.837 64.934 63.100 -0.006 0.000 0.763 142 P CB 0.667 32.368 31.700 0.001 0.000 0.807 143 G N 2.252 111.044 108.800 -0.014 0.000 2.258 143 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.233 143 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.233 143 G C 0.150 175.034 174.900 -0.028 0.000 1.006 143 G CA -0.140 44.947 45.100 -0.020 0.000 0.620 143 G HN 0.594 nan 8.290 nan 0.000 0.511 144 I N 1.997 122.545 120.570 -0.037 0.000 2.638 144 I HA 0.485 4.654 4.170 -0.002 0.000 0.286 144 I C 0.325 176.423 176.117 -0.032 0.000 1.088 144 I CA -1.124 60.153 61.300 -0.040 0.000 1.397 144 I CB 0.898 38.866 38.000 -0.054 0.000 1.414 144 I HN 0.225 nan 8.210 nan 0.000 0.566 145 N N 6.021 124.699 118.700 -0.036 0.000 2.479 145 N HA 0.164 4.903 4.740 -0.002 0.000 0.285 145 N C 0.874 176.345 175.510 -0.064 0.000 1.075 145 N CA -0.212 52.810 53.050 -0.047 0.000 0.967 145 N CB 1.274 39.736 38.487 -0.043 0.000 1.137 145 N HN 0.745 nan 8.380 nan 0.000 0.472 146 L N 2.755 123.918 121.223 -0.100 0.000 2.129 146 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 146 L C 2.514 179.312 176.870 -0.120 0.000 1.087 146 L CA 1.153 55.906 54.840 -0.146 0.000 0.757 146 L CB -0.182 41.738 42.059 -0.231 0.000 0.896 146 L HN 0.626 nan 8.230 nan 0.000 0.434 147 R N 0.410 120.849 120.500 -0.103 0.000 2.096 147 R HA -0.197 4.141 4.340 -0.002 0.000 0.235 147 R C 2.002 178.268 176.300 -0.056 0.000 1.127 147 R CA 1.571 57.615 56.100 -0.093 0.000 0.968 147 R CB -0.058 30.197 30.300 -0.075 0.000 0.861 147 R HN 0.464 nan 8.270 nan 0.000 0.440 148 E N 0.213 120.390 120.200 -0.039 0.000 2.110 148 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 148 E C 2.034 178.635 176.600 0.002 0.000 0.988 148 E CA 1.437 57.829 56.400 -0.013 0.000 0.804 148 E CB -0.110 29.582 29.700 -0.013 0.000 0.745 148 E HN 0.447 nan 8.360 nan 0.000 0.458 149 I N 0.941 121.508 120.570 -0.006 0.000 2.252 149 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 149 I C 2.599 178.742 176.117 0.044 0.000 1.102 149 I CA 1.164 62.479 61.300 0.026 0.000 1.385 149 I CB -0.555 37.463 38.000 0.030 0.000 1.064 149 I HN 0.144 nan 8.210 nan 0.000 0.414 150 G N 0.565 109.363 108.800 -0.003 0.000 2.418 150 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.217 150 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.217 150 G C 1.882 176.822 174.900 0.066 0.000 1.158 150 G CA 0.814 45.920 45.100 0.009 0.000 0.771 150 G HN 0.480 nan 8.290 nan 0.000 0.545 151 A N 1.219 124.063 122.820 0.041 0.000 1.908 151 A HA 0.222 4.541 4.320 -0.002 0.000 0.218 151 A C 2.816 180.458 177.584 0.098 0.000 1.181 151 A CA 2.359 54.438 52.037 0.070 0.000 0.627 151 A CB -0.799 18.227 19.000 0.043 0.000 0.818 151 A HN 0.789 nan 8.150 nan 0.000 0.445 152 A N -0.155 122.718 122.820 0.088 0.000 1.898 152 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 152 A C 2.121 179.799 177.584 0.157 0.000 1.181 152 A CA 1.452 53.551 52.037 0.104 0.000 0.620 152 A CB -0.588 18.455 19.000 0.071 0.000 0.819 152 A HN 0.502 nan 8.150 nan 0.000 0.442 153 I N -0.596 120.073 120.570 0.164 0.000 2.142 153 I HA -0.327 3.842 4.170 -0.002 0.000 0.240 153 I C 2.836 179.103 176.117 0.250 0.000 1.078 153 I CA 1.950 63.381 61.300 0.218 0.000 1.343 153 I CB -0.410 37.726 38.000 0.226 0.000 1.046 153 I HN 0.549 nan 8.210 nan 0.000 0.405 154 Q N 1.553 121.483 119.800 0.217 0.000 2.084 154 Q HA -0.288 4.051 4.340 -0.002 0.000 0.202 154 Q C 2.264 178.360 176.000 0.159 0.000 0.978 154 Q CA 1.905 57.825 55.803 0.196 0.000 0.844 154 Q CB -0.067 28.794 28.738 0.204 0.000 0.898 154 Q HN 0.352 nan 8.270 nan 0.000 0.426 155 K N -0.453 120.041 120.400 0.157 0.000 2.032 155 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 155 K C 1.938 178.626 176.600 0.147 0.000 1.048 155 K CA 1.562 57.927 56.287 0.130 0.000 0.927 155 K CB -0.372 32.203 32.500 0.125 0.000 0.712 155 K HN 0.259 nan 8.250 nan 0.000 0.441 156 F N 1.239 121.223 119.950 0.056 0.000 2.075 156 F HA -0.202 4.323 4.527 -0.002 0.000 0.297 156 F C 1.880 177.713 175.800 0.055 0.000 1.113 156 F CA 1.359 59.389 58.000 0.050 0.000 1.218 156 F CB -0.529 38.505 39.000 0.057 0.000 0.984 156 F HN -0.184 nan 8.300 nan 0.000 0.472 157 V N 0.779 120.722 119.914 0.048 0.000 2.287 157 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 157 V C 2.279 178.336 176.094 -0.062 0.000 1.053 157 V CA 2.455 64.751 62.300 -0.007 0.000 1.027 157 V CB -0.757 31.163 31.823 0.162 0.000 0.646 157 V HN 0.385 nan 8.190 nan 0.000 0.447 158 E N 0.154 120.342 120.200 -0.019 0.000 2.150 158 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 158 E C 2.254 178.781 176.600 -0.122 0.000 0.985 158 E CA 1.066 57.441 56.400 -0.043 0.000 0.814 158 E CB -0.304 29.397 29.700 0.003 0.000 0.752 158 E HN 0.605 nan 8.360 nan 0.000 0.466 159 A N 1.496 124.228 122.820 -0.145 0.000 2.070 159 A HA -0.162 4.156 4.320 -0.002 0.000 0.220 159 A C 1.740 179.161 177.584 -0.272 0.000 1.159 159 A CA 1.074 53.010 52.037 -0.169 0.000 0.656 159 A CB -0.058 18.863 19.000 -0.132 0.000 0.800 159 A HN 0.026 nan 8.150 nan 0.000 0.453 160 E N -1.276 118.684 120.200 -0.401 0.000 2.479 160 E HA 0.211 4.559 4.350 -0.002 0.000 0.193 160 E C 1.151 177.306 176.600 -0.742 0.000 1.049 160 E CA 0.598 56.673 56.400 -0.542 0.000 0.870 160 E CB -0.089 29.248 29.700 -0.604 0.000 0.944 160 E HN 0.757 nan 8.360 nan 0.000 0.492 161 G N 0.977 109.480 108.800 -0.495 0.000 2.141 161 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.242 161 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.242 161 G C 0.011 174.697 174.900 -0.357 0.000 0.982 161 G CA 0.129 44.970 45.100 -0.431 0.000 0.662 161 G HN 0.140 nan 8.290 nan 0.000 0.527 162 F N 1.030 120.940 119.950 -0.067 0.000 2.525 162 F HA 0.842 5.368 4.527 -0.002 0.000 0.346 162 F C 0.891 176.674 175.800 -0.028 0.000 1.072 162 F CA -1.117 56.857 58.000 -0.044 0.000 1.033 162 F CB 1.505 40.477 39.000 -0.046 0.000 1.324 162 F HN 0.340 nan 8.300 nan 0.000 0.491 163 S N -0.569 115.258 115.700 0.213 0.000 2.599 163 S HA 0.824 5.293 4.470 -0.002 0.000 0.294 163 S C -1.379 173.279 174.600 0.096 0.000 1.094 163 S CA -0.809 57.457 58.200 0.110 0.000 0.931 163 S CB 1.636 64.877 63.200 0.068 0.000 1.093 163 S HN 0.323 nan 8.310 nan 0.000 0.488 164 V N 2.220 122.183 119.914 0.083 0.000 2.394 164 V HA 0.343 4.462 4.120 -0.002 0.000 0.282 164 V C -0.078 176.062 176.094 0.077 0.000 1.031 164 V CA -0.792 61.571 62.300 0.104 0.000 0.881 164 V CB 1.497 33.420 31.823 0.166 0.000 0.982 164 V HN 0.829 nan 8.190 nan 0.000 0.451 165 V N 7.321 127.296 119.914 0.101 0.000 2.529 165 V HA 0.120 4.239 4.120 -0.002 0.000 0.292 165 V C 1.525 177.709 176.094 0.150 0.000 1.028 165 V CA -0.022 62.346 62.300 0.113 0.000 1.074 165 V CB 0.668 32.581 31.823 0.151 0.000 0.958 165 V HN 0.818 nan 8.190 nan 0.000 0.481 166 R N 3.300 123.821 120.500 0.035 0.000 2.080 166 R HA -0.021 4.317 4.340 -0.002 0.000 0.222 166 R C 1.932 178.303 176.300 0.118 0.000 1.107 166 R CA 0.732 56.817 56.100 -0.026 0.000 0.980 166 R CB -0.132 29.989 30.300 -0.298 0.000 0.879 166 R HN 0.735 nan 8.270 nan 0.000 0.439 167 E N 0.375 120.588 120.200 0.022 0.000 2.033 167 E HA -0.151 4.197 4.350 -0.002 0.000 0.199 167 E C 0.083 176.507 176.600 -0.292 0.000 1.011 167 E CA 1.411 57.698 56.400 -0.189 0.000 0.815 167 E CB -0.370 29.096 29.700 -0.391 0.000 0.755 167 E HN 0.253 nan 8.360 nan 0.000 0.451 168 Y N -0.453 119.908 120.300 0.102 0.000 2.299 168 Y HA 0.346 4.895 4.550 -0.003 0.000 0.326 168 Y C 0.534 176.557 175.900 0.205 0.000 1.164 168 Y CA -1.256 56.917 58.100 0.121 0.000 1.234 168 Y CB 0.825 39.322 38.460 0.062 0.000 1.219 168 Y HN 0.148 nan 8.280 nan 0.000 0.497 169 C N -0.480 119.001 119.300 0.300 0.000 3.285 169 C HA 0.974 5.432 4.460 -0.002 0.000 0.320 169 C C 0.671 175.827 174.990 0.276 0.000 1.411 169 C CA -0.838 58.291 59.018 0.186 0.000 1.429 169 C CB 1.095 28.822 27.740 -0.021 0.000 1.812 169 C HN 1.085 nan 8.230 nan 0.000 0.454 170 G N -0.212 108.630 108.800 0.070 0.000 2.653 170 G HA2 0.606 4.564 3.960 -0.002 0.000 0.265 170 G HA3 0.606 4.564 3.960 -0.002 0.000 0.265 170 G C -0.764 174.231 174.900 0.159 0.000 1.237 170 G CA 0.235 45.424 45.100 0.149 0.000 0.946 170 G HN 1.563 nan 8.290 nan 0.000 0.522 171 H N -3.834 115.334 119.070 0.164 0.000 3.060 171 H HA 0.553 5.108 4.556 -0.002 0.000 0.330 171 H C 0.136 175.575 175.328 0.184 0.000 1.305 171 H CA -0.646 55.486 56.048 0.140 0.000 1.209 171 H CB 0.407 30.278 29.762 0.183 0.000 1.913 171 H HN 0.836 nan 8.280 nan 0.000 0.534 172 G N 0.542 109.501 108.800 0.266 0.000 2.614 172 G HA2 0.408 4.367 3.960 -0.002 0.000 0.239 172 G HA3 0.408 4.367 3.960 -0.002 0.000 0.239 172 G C -0.590 174.481 174.900 0.286 0.000 1.240 172 G CA -0.070 45.186 45.100 0.260 0.000 0.842 172 G HN 0.897 nan 8.290 nan 0.000 0.584 173 I N -0.025 120.676 120.570 0.219 0.000 2.842 173 I HA 0.645 4.814 4.170 -0.002 0.000 0.297 173 I C 0.319 176.548 176.117 0.187 0.000 1.380 173 I CA 0.063 61.476 61.300 0.189 0.000 1.018 173 I CB 1.847 39.956 38.000 0.181 0.000 1.311 173 I HN 0.951 nan 8.210 nan 0.000 0.439 174 G N 5.181 114.090 108.800 0.182 0.000 2.927 174 G HA2 0.133 4.092 3.960 -0.002 0.000 0.111 174 G HA3 0.133 4.092 3.960 -0.002 0.000 0.111 174 G C 0.173 175.156 174.900 0.138 0.000 1.198 174 G CA -0.386 44.908 45.100 0.323 0.000 1.382 174 G HN 0.506 nan 8.290 nan 0.000 0.663 175 R N 0.660 121.058 120.500 -0.170 0.000 2.189 175 R HA 0.139 4.478 4.340 -0.002 0.000 0.218 175 R C 1.323 177.615 176.300 -0.014 0.000 1.074 175 R CA 0.807 56.718 56.100 -0.315 0.000 0.991 175 R CB -0.130 29.939 30.300 -0.385 0.000 0.883 175 R HN 0.379 nan 8.270 nan 0.000 0.457 176 G N -0.481 108.294 108.800 -0.041 0.000 2.389 176 G HA2 0.193 4.152 3.960 -0.002 0.000 0.317 176 G HA3 0.193 4.152 3.960 -0.002 0.000 0.317 176 G C -0.111 174.595 174.900 -0.324 0.000 1.137 176 G CA -0.650 44.409 45.100 -0.067 0.000 0.870 176 G HN -0.061 nan 8.290 nan 0.000 0.496 177 F N 1.071 120.639 119.950 -0.638 0.000 2.051 177 F HA 0.034 4.559 4.527 -0.003 0.000 0.296 177 F C 0.895 176.315 175.800 -0.634 0.000 1.122 177 F CA 0.842 58.326 58.000 -0.860 0.000 1.201 177 F CB -0.311 38.361 39.000 -0.548 0.000 0.978 177 F HN 0.416 nan 8.300 nan 0.000 0.472 178 H N -0.004 119.042 119.070 -0.040 0.000 2.646 178 H HA 0.479 5.033 4.556 -0.002 0.000 0.328 178 H C -0.617 174.738 175.328 0.045 0.000 0.998 178 H CA -0.732 55.255 56.048 -0.101 0.000 1.225 178 H CB 0.891 30.450 29.762 -0.339 0.000 1.457 178 H HN 0.174 nan 8.280 nan 0.000 0.505 179 E N 1.373 121.698 120.200 0.209 0.000 2.393 179 E HA 0.290 4.639 4.350 -0.002 0.000 0.265 179 E C -0.373 176.319 176.600 0.153 0.000 0.941 179 E CA -1.289 55.205 56.400 0.157 0.000 0.801 179 E CB 1.703 31.484 29.700 0.136 0.000 1.313 179 E HN 0.403 nan 8.360 nan 0.000 0.435 180 E N 2.165 122.429 120.200 0.107 0.000 2.404 180 E HA 0.160 4.509 4.350 -0.002 0.000 0.261 180 E C -1.991 174.658 176.600 0.081 0.000 1.074 180 E CA -1.302 55.143 56.400 0.076 0.000 0.917 180 E CB 0.224 29.953 29.700 0.048 0.000 0.965 180 E HN 0.297 nan 8.360 nan 0.000 0.433 181 P HA 0.227 nan 4.420 nan 0.000 0.286 181 P C -0.822 176.465 177.300 -0.022 0.000 1.292 181 P CA -0.697 62.392 63.100 -0.019 0.000 0.842 181 P CB 1.150 32.799 31.700 -0.086 0.000 1.207 182 Q N -0.308 119.468 119.800 -0.041 0.000 2.293 182 Q HA 0.354 4.693 4.340 -0.002 0.000 0.251 182 Q C -0.598 175.317 176.000 -0.141 0.000 0.930 182 Q CA -0.529 55.251 55.803 -0.039 0.000 0.893 182 Q CB 1.132 29.845 28.738 -0.041 0.000 1.215 182 Q HN 0.179 nan 8.270 nan 0.000 0.425 183 V N 4.904 124.722 119.914 -0.160 0.000 2.257 183 V HA 0.231 4.350 4.120 -0.002 0.000 0.269 183 V C 0.020 175.865 176.094 -0.415 0.000 1.040 183 V CA -0.393 61.738 62.300 -0.281 0.000 0.813 183 V CB 0.264 31.939 31.823 -0.247 0.000 1.065 183 V HN 0.631 nan 8.190 nan 0.000 0.457 184 L N 3.549 124.537 121.223 -0.392 0.000 2.439 184 L HA 0.314 4.653 4.340 -0.002 0.000 0.269 184 L C 0.829 177.426 176.870 -0.456 0.000 1.179 184 L CA -0.147 54.414 54.840 -0.465 0.000 0.828 184 L CB 0.339 42.023 42.059 -0.624 0.000 1.106 184 L HN 0.669 nan 8.230 nan 0.000 0.467 185 H N 1.128 120.217 119.070 0.031 0.000 2.507 185 H HA 0.199 4.754 4.556 -0.002 0.000 0.294 185 H C -1.002 174.450 175.328 0.207 0.000 1.064 185 H CA -0.239 55.882 56.048 0.122 0.000 1.138 185 H CB -0.109 29.760 29.762 0.179 0.000 1.515 185 H HN 0.493 nan 8.280 nan 0.000 0.547 186 Y N -3.178 117.182 120.300 0.100 0.000 2.655 186 Y HA 0.394 4.942 4.550 -0.003 0.000 0.336 186 Y C -1.188 174.737 175.900 0.041 0.000 1.154 186 Y CA -2.022 56.126 58.100 0.081 0.000 1.055 186 Y CB 0.901 39.407 38.460 0.076 0.000 1.295 186 Y HN -0.167 nan 8.280 nan 0.000 0.465 187 D N 1.303 121.808 120.400 0.174 0.000 2.348 187 D HA 0.423 5.062 4.640 -0.002 0.000 0.253 187 D C -0.838 175.501 176.300 0.065 0.000 1.161 187 D CA 0.622 54.656 54.000 0.057 0.000 0.876 187 D CB 0.995 41.848 40.800 0.088 0.000 1.160 187 D HN 0.778 nan 8.370 nan 0.000 0.459 188 S N 2.859 118.514 115.700 -0.076 0.000 2.536 188 S HA 0.320 4.788 4.470 -0.002 0.000 0.271 188 S C 0.664 175.237 174.600 -0.045 0.000 1.134 188 S CA -0.808 57.366 58.200 -0.043 0.000 0.897 188 S CB 1.168 64.254 63.200 -0.190 0.000 1.094 188 S HN 0.518 nan 8.310 nan 0.000 0.473 189 R N 1.823 122.320 120.500 -0.006 0.000 2.189 189 R HA 0.000 4.339 4.340 -0.002 0.000 0.223 189 R C 1.306 177.588 176.300 -0.030 0.000 1.092 189 R CA 1.120 57.212 56.100 -0.013 0.000 0.989 189 R CB -0.059 30.243 30.300 0.002 0.000 0.876 189 R HN 0.715 nan 8.270 nan 0.000 0.457 190 E N 0.234 120.411 120.200 -0.038 0.000 2.265 190 E HA -0.067 4.282 4.350 -0.002 0.000 0.196 190 E C 0.002 176.560 176.600 -0.071 0.000 0.996 190 E CA 0.780 57.151 56.400 -0.047 0.000 0.832 190 E CB 0.118 29.790 29.700 -0.047 0.000 0.756 190 E HN 0.145 nan 8.360 nan 0.000 0.491 191 T N 1.769 116.265 114.554 -0.096 0.000 2.728 191 T HA 0.219 4.568 4.350 -0.002 0.000 0.296 191 T C -0.140 174.510 174.700 -0.083 0.000 0.940 191 T CA -0.407 61.627 62.100 -0.110 0.000 1.013 191 T CB 0.498 69.273 68.868 -0.156 0.000 0.912 191 T HN -0.055 nan 8.240 nan 0.000 0.484 192 N N 3.371 122.027 118.700 -0.073 0.000 2.710 192 N HA 0.263 5.002 4.740 -0.002 0.000 0.244 192 N C -1.734 173.741 175.510 -0.058 0.000 1.321 192 N CA -0.287 52.729 53.050 -0.057 0.000 0.758 192 N CB 0.776 39.239 38.487 -0.040 0.000 1.284 192 N HN 0.303 nan 8.380 nan 0.000 0.530 193 V N 2.060 121.931 119.914 -0.071 0.000 2.482 193 V HA 0.409 4.528 4.120 -0.002 0.000 0.295 193 V C -0.054 176.004 176.094 -0.061 0.000 1.026 193 V CA -0.841 61.417 62.300 -0.070 0.000 0.856 193 V CB 1.869 33.629 31.823 -0.104 0.000 1.001 193 V HN 0.168 nan 8.190 nan 0.000 0.424 194 V N 6.271 126.163 119.914 -0.037 0.000 2.432 194 V HA 0.304 4.422 4.120 -0.002 0.000 0.271 194 V C 0.435 176.522 176.094 -0.011 0.000 1.046 194 V CA -0.346 61.940 62.300 -0.025 0.000 0.945 194 V CB 1.193 33.007 31.823 -0.016 0.000 0.992 194 V HN 0.632 nan 8.190 nan 0.000 0.471 195 L N 5.828 127.050 121.223 -0.001 0.000 2.485 195 L HA 0.276 4.615 4.340 -0.002 0.000 0.275 195 L C 0.318 177.212 176.870 0.039 0.000 1.207 195 L CA 0.386 55.250 54.840 0.040 0.000 0.855 195 L CB 0.181 42.286 42.059 0.077 0.000 1.114 195 L HN 0.628 nan 8.230 nan 0.000 0.485 196 K N 3.101 123.536 120.400 0.057 0.000 2.426 196 K HA 0.466 4.784 4.320 -0.002 0.000 0.251 196 K C -2.576 174.053 176.600 0.048 0.000 0.941 196 K CA -1.933 54.379 56.287 0.041 0.000 0.808 196 K CB 1.929 34.450 32.500 0.035 0.000 1.265 196 K HN 0.212 nan 8.250 nan 0.000 0.432 197 P HA -0.008 nan 4.420 nan 0.000 0.266 197 P C 0.524 177.838 177.300 0.024 0.000 1.195 197 P CA 0.826 63.938 63.100 0.021 0.000 0.768 197 P CB 0.560 32.267 31.700 0.011 0.000 0.838 198 G N 1.472 110.281 108.800 0.015 0.000 2.213 198 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.236 198 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.236 198 G C 0.170 175.094 174.900 0.039 0.000 0.991 198 G CA -0.335 44.775 45.100 0.017 0.000 0.629 198 G HN 0.453 nan 8.290 nan 0.000 0.517 199 M N 2.285 121.926 119.600 0.068 0.000 2.217 199 M HA 0.462 4.941 4.480 -0.002 0.000 0.354 199 M C 0.646 176.995 176.300 0.082 0.000 1.225 199 M CA 0.804 56.182 55.300 0.130 0.000 1.137 199 M CB 0.999 33.733 32.600 0.223 0.000 1.576 199 M HN 0.408 nan 8.290 nan 0.000 0.461 200 T N 1.256 115.874 114.554 0.107 0.000 2.812 200 T HA 0.812 5.161 4.350 -0.002 0.000 0.282 200 T C -0.797 173.973 174.700 0.116 0.000 0.990 200 T CA -0.753 61.342 62.100 -0.010 0.000 0.960 200 T CB 0.973 69.853 68.868 0.020 0.000 0.948 200 T HN 0.591 nan 8.240 nan 0.000 0.438 201 F N -1.074 118.884 119.950 0.012 0.000 2.779 201 F HA 0.826 5.352 4.527 -0.003 0.000 0.316 201 F C -0.534 175.233 175.800 -0.056 0.000 1.164 201 F CA -1.117 56.870 58.000 -0.021 0.000 0.924 201 F CB 0.873 39.865 39.000 -0.014 0.000 1.348 201 F HN 0.746 nan 8.300 nan 0.000 0.467 202 T N -0.471 114.179 114.554 0.159 0.000 2.950 202 T HA 0.847 5.196 4.350 -0.002 0.000 0.288 202 T C -0.846 174.005 174.700 0.253 0.000 1.035 202 T CA -0.680 61.455 62.100 0.058 0.000 1.028 202 T CB 1.735 70.472 68.868 -0.217 0.000 1.109 202 T HN 0.740 nan 8.240 nan 0.000 0.514 203 I N 1.754 122.475 120.570 0.251 0.000 2.499 203 I HA 0.377 4.546 4.170 -0.002 0.000 0.288 203 I C -0.453 175.837 176.117 0.287 0.000 1.048 203 I CA -0.700 60.812 61.300 0.353 0.000 1.062 203 I CB 2.044 40.241 38.000 0.328 0.000 1.238 203 I HN 0.963 nan 8.210 nan 0.000 0.426 204 E N 6.419 126.835 120.200 0.360 0.000 3.711 204 E HA 0.261 4.609 4.350 -0.002 0.000 0.267 204 E C -2.905 173.490 176.600 -0.341 0.000 1.198 204 E CA -1.561 54.884 56.400 0.075 0.000 1.150 204 E CB 0.839 30.641 29.700 0.169 0.000 1.297 204 E HN 0.199 nan 8.360 nan 0.000 0.399 205 P HA -0.017 nan 4.420 nan 0.000 0.264 205 P C -0.457 176.698 177.300 -0.242 0.000 1.193 205 P CA 0.191 62.837 63.100 -0.755 0.000 0.763 205 P CB 0.799 32.289 31.700 -0.349 0.000 0.810 206 M N 3.140 122.661 119.600 -0.132 0.000 2.149 206 M HA 0.317 4.795 4.480 -0.002 0.000 0.342 206 M C -0.534 175.758 176.300 -0.013 0.000 1.068 206 M CA -0.728 54.545 55.300 -0.046 0.000 0.991 206 M CB 1.818 34.412 32.600 -0.010 0.000 1.596 206 M HN 0.059 nan 8.290 nan 0.000 0.439 207 V N 3.836 123.728 119.914 -0.037 0.000 2.495 207 V HA 0.477 4.596 4.120 -0.002 0.000 0.298 207 V C -0.462 175.571 176.094 -0.102 0.000 1.031 207 V CA -1.015 61.262 62.300 -0.039 0.000 0.871 207 V CB 1.853 33.648 31.823 -0.045 0.000 0.988 207 V HN 0.746 nan 8.190 nan 0.000 0.432 208 N N 2.523 121.189 118.700 -0.057 0.000 2.443 208 N HA 0.543 5.282 4.740 -0.002 0.000 0.295 208 N C 0.865 176.330 175.510 -0.074 0.000 1.076 208 N CA -0.125 52.883 53.050 -0.069 0.000 0.919 208 N CB 2.076 40.558 38.487 -0.007 0.000 1.176 208 N HN 0.714 nan 8.380 nan 0.000 0.487 209 A N 1.277 124.027 122.820 -0.116 0.000 1.969 209 A HA 0.129 4.448 4.320 -0.002 0.000 0.218 209 A C 1.287 178.981 177.584 0.184 0.000 1.169 209 A CA 1.658 53.697 52.037 0.004 0.000 0.635 209 A CB -0.560 18.421 19.000 -0.032 0.000 0.810 209 A HN 0.644 nan 8.150 nan 0.000 0.445 210 G N -0.534 108.316 108.800 0.083 0.000 3.365 210 G HA2 0.416 4.374 3.960 -0.002 0.000 0.185 210 G HA3 0.416 4.374 3.960 -0.002 0.000 0.185 210 G C -0.052 174.886 174.900 0.063 0.000 1.565 210 G CA -0.546 44.599 45.100 0.074 0.000 0.984 210 G HN 0.360 nan 8.290 nan 0.000 0.604 211 K N 0.427 120.850 120.400 0.037 0.000 2.107 211 K HA 0.187 4.506 4.320 -0.002 0.000 0.251 211 K C 1.429 178.043 176.600 0.023 0.000 1.012 211 K CA -0.181 56.122 56.287 0.027 0.000 0.920 211 K CB 1.345 33.854 32.500 0.015 0.000 1.033 211 K HN 0.537 nan 8.250 nan 0.000 0.478 212 K N 0.275 120.683 120.400 0.014 0.000 2.217 212 K HA -0.045 4.274 4.320 -0.002 0.000 0.202 212 K C -0.260 176.346 176.600 0.011 0.000 1.051 212 K CA 0.890 57.183 56.287 0.009 0.000 0.952 212 K CB 0.057 32.548 32.500 -0.015 0.000 0.736 212 K HN 0.348 nan 8.250 nan 0.000 0.453 213 E N 1.574 121.779 120.200 0.007 0.000 2.442 213 E HA 0.097 4.446 4.350 -0.002 0.000 0.262 213 E C -0.063 176.553 176.600 0.027 0.000 1.004 213 E CA 0.062 56.470 56.400 0.012 0.000 0.928 213 E CB 0.424 30.128 29.700 0.007 0.000 0.937 213 E HN 0.397 nan 8.360 nan 0.000 0.446 214 I N -1.072 119.523 120.570 0.043 0.000 3.206 214 I HA 0.707 4.876 4.170 -0.002 0.000 0.313 214 I C -0.685 175.466 176.117 0.056 0.000 1.103 214 I CA -1.030 60.304 61.300 0.057 0.000 0.985 214 I CB 1.638 39.700 38.000 0.105 0.000 1.240 214 I HN 0.095 nan 8.210 nan 0.000 0.464 215 R N 0.439 120.973 120.500 0.056 0.000 2.668 215 R HA 0.574 4.912 4.340 -0.002 0.000 0.272 215 R C -1.434 174.902 176.300 0.059 0.000 1.019 215 R CA -0.796 55.335 56.100 0.050 0.000 0.894 215 R CB 2.088 32.408 30.300 0.033 0.000 1.228 215 R HN 0.842 nan 8.270 nan 0.000 0.460 216 T N 3.314 117.904 114.554 0.060 0.000 2.799 216 T HA 0.402 4.751 4.350 -0.002 0.000 0.286 216 T C 0.795 175.524 174.700 0.049 0.000 0.973 216 T CA -0.619 61.519 62.100 0.065 0.000 1.035 216 T CB 0.727 69.632 68.868 0.061 0.000 0.932 216 T HN 0.150 nan 8.240 nan 0.000 0.469 217 M N 2.445 122.082 119.600 0.061 0.000 2.114 217 M HA 0.273 4.752 4.480 -0.002 0.000 0.280 217 M C 1.905 178.236 176.300 0.052 0.000 1.209 217 M CA -0.635 54.698 55.300 0.055 0.000 1.044 217 M CB 0.060 32.700 32.600 0.066 0.000 1.404 217 M HN 0.671 nan 8.290 nan 0.000 0.499 218 K N 0.305 120.733 120.400 0.047 0.000 2.211 218 K HA -0.192 4.127 4.320 -0.002 0.000 0.204 218 K C 0.516 177.149 176.600 0.056 0.000 1.047 218 K CA 2.064 58.376 56.287 0.041 0.000 0.935 218 K CB -0.410 32.111 32.500 0.036 0.000 0.728 218 K HN 0.657 nan 8.250 nan 0.000 0.452 219 D N -0.420 120.035 120.400 0.091 0.000 2.349 219 D HA 0.061 4.700 4.640 -0.002 0.000 0.224 219 D C 1.203 177.596 176.300 0.154 0.000 1.029 219 D CA 0.612 54.695 54.000 0.139 0.000 0.879 219 D CB 0.192 41.102 40.800 0.183 0.000 0.906 219 D HN 0.439 nan 8.370 nan 0.000 0.528 220 G N -0.906 107.927 108.800 0.055 0.000 2.184 220 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.264 220 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.264 220 G C 0.558 175.314 174.900 -0.241 0.000 0.975 220 G CA 0.524 45.559 45.100 -0.109 0.000 0.642 220 G HN 0.425 nan 8.290 nan 0.000 0.536 221 W N -0.409 120.970 121.300 0.132 0.000 3.772 221 W HA 0.330 4.988 4.660 -0.003 0.000 0.224 221 W C 1.287 177.914 176.519 0.181 0.000 1.009 221 W CA 0.569 58.029 57.345 0.192 0.000 1.889 221 W CB -0.200 29.410 29.460 0.250 0.000 0.909 221 W HN 0.125 nan 8.180 nan 0.000 0.794 222 T N 3.017 117.798 114.554 0.378 0.000 2.831 222 T HA 0.226 4.575 4.350 -0.002 0.000 0.291 222 T C -0.095 174.681 174.700 0.126 0.000 0.981 222 T CA 0.395 62.627 62.100 0.220 0.000 1.174 222 T CB 0.421 69.385 68.868 0.159 0.000 0.929 222 T HN -0.329 nan 8.240 nan 0.000 0.532 223 V N 5.326 125.268 119.914 0.047 0.000 2.459 223 V HA 0.486 4.605 4.120 -0.002 0.000 0.295 223 V C 0.216 176.295 176.094 -0.025 0.000 1.029 223 V CA -0.756 61.534 62.300 -0.015 0.000 0.874 223 V CB 1.777 33.494 31.823 -0.176 0.000 0.985 223 V HN 0.751 nan 8.190 nan 0.000 0.438 224 K N 1.419 121.820 120.400 0.002 0.000 2.400 224 K HA 0.619 4.938 4.320 -0.002 0.000 0.246 224 K C -0.217 176.386 176.600 0.004 0.000 0.995 224 K CA -0.788 55.498 56.287 -0.002 0.000 0.840 224 K CB 2.224 34.731 32.500 0.011 0.000 1.293 224 K HN 0.793 nan 8.250 nan 0.000 0.445 225 T N -1.266 113.287 114.554 -0.002 0.000 2.919 225 T HA 0.080 4.428 4.350 -0.002 0.000 0.302 225 T C 1.051 175.758 174.700 0.011 0.000 1.031 225 T CA -0.365 61.737 62.100 0.004 0.000 1.127 225 T CB 1.239 70.105 68.868 -0.003 0.000 0.952 225 T HN 0.653 nan 8.240 nan 0.000 0.540 226 K N 1.163 121.571 120.400 0.015 0.000 2.097 226 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 226 K C 1.340 177.947 176.600 0.011 0.000 1.049 226 K CA 1.718 58.014 56.287 0.014 0.000 0.933 226 K CB -0.158 32.351 32.500 0.014 0.000 0.717 226 K HN 0.846 nan 8.250 nan 0.000 0.442 227 D N -0.278 120.129 120.400 0.011 0.000 2.328 227 D HA -0.050 4.589 4.640 -0.002 0.000 0.221 227 D C -0.114 176.191 176.300 0.009 0.000 1.072 227 D CA -0.003 54.003 54.000 0.010 0.000 0.850 227 D CB 0.234 41.041 40.800 0.012 0.000 0.922 227 D HN 0.053 nan 8.370 nan 0.000 0.516 228 R N -0.368 120.136 120.500 0.007 0.000 3.951 228 R HA -0.145 4.194 4.340 -0.002 0.000 0.352 228 R C 0.052 176.353 176.300 0.001 0.000 1.178 228 R CA 0.932 57.034 56.100 0.004 0.000 0.949 228 R CB -3.344 26.960 30.300 0.006 0.000 1.452 228 R HN 0.571 nan 8.270 nan 0.000 0.540 229 S N -0.215 115.486 115.700 0.001 0.000 2.632 229 S HA 0.575 5.043 4.470 -0.002 0.000 0.267 229 S C 1.018 175.606 174.600 -0.021 0.000 1.276 229 S CA -1.004 57.195 58.200 -0.002 0.000 0.998 229 S CB 1.575 64.780 63.200 0.009 0.000 0.953 229 S HN 0.256 nan 8.310 nan 0.000 0.547 230 L N 1.692 122.893 121.223 -0.035 0.000 2.461 230 L HA 0.373 4.711 4.340 -0.002 0.000 0.272 230 L C 0.678 177.491 176.870 -0.095 0.000 1.197 230 L CA -0.098 54.705 54.840 -0.062 0.000 0.836 230 L CB 0.905 42.919 42.059 -0.074 0.000 1.105 230 L HN 0.809 nan 8.230 nan 0.000 0.477 231 S N 1.237 116.880 115.700 -0.095 0.000 2.547 231 S HA 0.831 5.300 4.470 -0.002 0.000 0.281 231 S C -0.935 173.596 174.600 -0.115 0.000 1.118 231 S CA -0.402 57.734 58.200 -0.107 0.000 0.947 231 S CB 1.692 64.846 63.200 -0.076 0.000 1.053 231 S HN 0.729 nan 8.310 nan 0.000 0.482 232 A N 3.047 125.790 122.820 -0.128 0.000 2.469 232 A HA 0.895 5.214 4.320 -0.002 0.000 0.299 232 A C -0.925 176.604 177.584 -0.091 0.000 1.098 232 A CA -0.645 51.322 52.037 -0.116 0.000 0.737 232 A CB 1.920 20.859 19.000 -0.102 0.000 1.312 232 A HN 0.811 nan 8.150 nan 0.000 0.414 233 Q N 0.040 119.761 119.800 -0.131 0.000 2.435 233 Q HA 0.658 4.996 4.340 -0.002 0.000 0.282 233 Q C -2.391 173.491 176.000 -0.198 0.000 1.020 233 Q CA -0.478 55.268 55.803 -0.095 0.000 0.820 233 Q CB 1.951 30.628 28.738 -0.102 0.000 1.436 233 Q HN 0.729 nan 8.270 nan 0.000 0.395 234 Y N 0.244 120.471 120.300 -0.121 0.000 2.534 234 Y HA 0.464 5.013 4.550 -0.002 0.000 0.345 234 Y C -0.897 174.931 175.900 -0.120 0.000 1.031 234 Y CA -0.630 57.380 58.100 -0.149 0.000 1.022 234 Y CB 2.568 40.922 38.460 -0.175 0.000 1.292 234 Y HN 0.698 nan 8.280 nan 0.000 0.459 235 E N 1.860 122.058 120.200 -0.003 0.000 2.343 235 E HA 0.467 4.816 4.350 -0.002 0.000 0.278 235 E C -2.011 174.538 176.600 -0.084 0.000 0.910 235 E CA -0.690 55.716 56.400 0.009 0.000 0.757 235 E CB 1.570 31.302 29.700 0.054 0.000 1.218 235 E HN 0.683 nan 8.360 nan 0.000 0.435 236 H N 1.126 120.258 119.070 0.103 0.000 2.851 236 H HA 0.386 4.941 4.556 -0.002 0.000 0.372 236 H C -1.065 174.275 175.328 0.021 0.000 1.158 236 H CA -0.496 55.592 56.048 0.066 0.000 1.159 236 H CB 2.377 32.180 29.762 0.067 0.000 1.757 236 H HN 0.433 nan 8.280 nan 0.000 0.546 237 T N 3.777 118.421 114.554 0.150 0.000 2.795 237 T HA 0.518 4.867 4.350 -0.002 0.000 0.282 237 T C 0.316 174.972 174.700 -0.072 0.000 0.980 237 T CA -0.494 61.617 62.100 0.019 0.000 1.012 237 T CB 0.321 69.209 68.868 0.033 0.000 0.936 237 T HN 0.464 nan 8.240 nan 0.000 0.457 238 I N 0.744 121.190 120.570 -0.207 0.000 3.174 238 I HA 0.915 5.083 4.170 -0.002 0.000 0.313 238 I C -1.138 174.773 176.117 -0.343 0.000 1.155 238 I CA -1.360 59.771 61.300 -0.281 0.000 0.977 238 I CB 1.829 39.623 38.000 -0.344 0.000 1.248 238 I HN 0.388 nan 8.210 nan 0.000 0.453 239 V N 3.305 123.060 119.914 -0.265 0.000 2.709 239 V HA 0.632 4.751 4.120 -0.002 0.000 0.308 239 V C -0.823 175.166 176.094 -0.174 0.000 1.062 239 V CA -0.714 61.463 62.300 -0.205 0.000 0.901 239 V CB 2.090 33.838 31.823 -0.125 0.000 1.003 239 V HN 0.715 nan 8.190 nan 0.000 0.425 240 V N 6.634 126.473 119.914 -0.125 0.000 2.508 240 V HA 0.381 4.499 4.120 -0.002 0.000 0.281 240 V C 0.917 176.994 176.094 -0.029 0.000 1.041 240 V CA 0.513 62.783 62.300 -0.050 0.000 1.016 240 V CB 1.075 32.918 31.823 0.034 0.000 0.984 240 V HN 1.091 nan 8.190 nan 0.000 0.478 241 T N 0.445 114.985 114.554 -0.022 0.000 2.888 241 T HA 0.267 4.616 4.350 -0.002 0.000 0.283 241 T C 0.740 175.440 174.700 -0.000 0.000 1.013 241 T CA -0.624 61.467 62.100 -0.016 0.000 0.938 241 T CB 0.964 69.820 68.868 -0.019 0.000 1.298 241 T HN 0.514 nan 8.240 nan 0.000 0.580 242 D N 1.024 121.424 120.400 -0.000 0.000 2.264 242 D HA -0.039 4.599 4.640 -0.002 0.000 0.208 242 D C 0.987 177.295 176.300 0.013 0.000 0.966 242 D CA 1.263 55.266 54.000 0.005 0.000 0.864 242 D CB -0.184 40.617 40.800 0.002 0.000 0.933 242 D HN 0.768 nan 8.370 nan 0.000 0.499 243 N N -1.243 117.471 118.700 0.024 0.000 2.307 243 N HA 0.271 5.009 4.740 -0.002 0.000 0.248 243 N C 0.518 176.095 175.510 0.111 0.000 1.322 243 N CA 0.066 53.147 53.050 0.051 0.000 0.861 243 N CB 1.017 39.531 38.487 0.046 0.000 1.303 243 N HN 0.085 nan 8.380 nan 0.000 0.498 244 G N -0.471 108.380 108.800 0.086 0.000 2.563 244 G HA2 0.342 4.300 3.960 -0.002 0.000 0.068 244 G HA3 0.342 4.300 3.960 -0.002 0.000 0.068 244 G C -1.580 173.350 174.900 0.050 0.000 1.001 244 G CA -0.008 45.182 45.100 0.150 0.000 1.188 244 G HN 0.994 nan 8.290 nan 0.000 0.512 245 C N -1.020 118.293 119.300 0.021 0.000 3.306 245 C HA 0.866 5.324 4.460 -0.002 0.000 0.335 245 C C -1.183 173.763 174.990 -0.072 0.000 1.382 245 C CA -0.450 58.542 59.018 -0.044 0.000 1.254 245 C CB 1.189 28.889 27.740 -0.067 0.000 1.555 245 C HN 1.172 nan 8.230 nan 0.000 0.463 246 E N 0.816 120.953 120.200 -0.105 0.000 2.224 246 E HA 0.650 4.999 4.350 -0.002 0.000 0.265 246 E C -1.248 175.263 176.600 -0.148 0.000 0.878 246 E CA -0.671 55.660 56.400 -0.115 0.000 0.759 246 E CB 1.373 31.014 29.700 -0.098 0.000 1.164 246 E HN 0.687 nan 8.360 nan 0.000 0.414 247 I N 6.790 127.256 120.570 -0.174 0.000 2.294 247 I HA 0.056 4.224 4.170 -0.002 0.000 0.295 247 I C 1.140 177.149 176.117 -0.180 0.000 1.098 247 I CA -0.116 61.047 61.300 -0.228 0.000 1.277 247 I CB 0.532 38.312 38.000 -0.366 0.000 1.434 247 I HN 0.663 nan 8.210 nan 0.000 0.498 248 L N 4.239 125.386 121.223 -0.126 0.000 2.275 248 L HA -0.113 4.225 4.340 -0.002 0.000 0.215 248 L C 1.776 178.626 176.870 -0.034 0.000 1.119 248 L CA 1.095 55.889 54.840 -0.075 0.000 0.790 248 L CB -0.652 41.371 42.059 -0.060 0.000 0.919 248 L HN 0.726 nan 8.230 nan 0.000 0.443 249 T N -3.050 111.497 114.554 -0.012 0.000 3.248 249 T HA 0.290 4.639 4.350 -0.002 0.000 0.271 249 T C 0.083 174.852 174.700 0.114 0.000 1.005 249 T CA -0.446 61.714 62.100 0.100 0.000 0.902 249 T CB -0.137 68.874 68.868 0.238 0.000 1.102 249 T HN -0.056 nan 8.240 nan 0.000 0.548 250 L N 2.507 123.687 121.223 -0.070 0.000 2.485 250 L HA 0.386 4.724 4.340 -0.002 0.000 0.275 250 L C 0.325 177.234 176.870 0.065 0.000 1.207 250 L CA 0.314 55.114 54.840 -0.068 0.000 0.855 250 L CB 0.382 42.356 42.059 -0.141 0.000 1.114 250 L HN 0.254 nan 8.230 nan 0.000 0.485 251 R N 2.843 123.415 120.500 0.120 0.000 2.923 251 R HA 0.297 4.636 4.340 -0.002 0.000 0.252 251 R C 0.552 176.895 176.300 0.072 0.000 1.130 251 R CA -0.879 55.284 56.100 0.105 0.000 1.043 251 R CB 0.997 31.377 30.300 0.133 0.000 1.205 251 R HN 0.581 nan 8.270 nan 0.000 0.495 252 K N 1.077 121.514 120.400 0.062 0.000 2.209 252 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 252 K C 0.880 177.512 176.600 0.053 0.000 1.048 252 K CA 2.010 58.325 56.287 0.046 0.000 0.940 252 K CB 0.077 32.602 32.500 0.042 0.000 0.729 252 K HN 0.638 nan 8.250 nan 0.000 0.451 253 D N -0.132 120.311 120.400 0.072 0.000 2.347 253 D HA -0.090 4.549 4.640 -0.002 0.000 0.213 253 D C -0.161 176.199 176.300 0.101 0.000 0.985 253 D CA 0.108 54.153 54.000 0.075 0.000 0.879 253 D CB -0.183 40.660 40.800 0.071 0.000 0.919 253 D HN 0.083 nan 8.370 nan 0.000 0.526 254 D N 1.418 121.896 120.400 0.129 0.000 2.423 254 D HA 0.008 4.647 4.640 -0.002 0.000 0.238 254 D C 0.724 177.098 176.300 0.124 0.000 1.142 254 D CA 0.802 54.918 54.000 0.194 0.000 0.884 254 D CB 1.337 42.240 40.800 0.172 0.000 1.199 254 D HN 0.188 nan 8.370 nan 0.000 0.438 255 T N -0.292 114.376 114.554 0.191 0.000 3.308 255 T HA 0.453 4.801 4.350 -0.002 0.000 0.270 255 T C 0.351 175.015 174.700 -0.060 0.000 0.992 255 T CA -0.543 61.617 62.100 0.099 0.000 0.931 255 T CB -0.248 68.718 68.868 0.164 0.000 1.142 255 T HN 0.312 nan 8.240 nan 0.000 0.525 256 I N 0.996 121.407 120.570 -0.266 0.000 2.686 256 I HA 0.557 4.725 4.170 -0.002 0.000 0.295 256 I C -2.810 173.143 176.117 -0.274 0.000 1.114 256 I CA -2.927 58.110 61.300 -0.437 0.000 1.038 256 I CB 2.637 40.051 38.000 -0.977 0.000 1.238 256 I HN -0.032 nan 8.210 nan 0.000 0.420 257 P HA 0.220 nan 4.420 nan 0.000 0.271 257 P C -0.028 177.167 177.300 -0.175 0.000 1.218 257 P CA -0.164 62.840 63.100 -0.160 0.000 0.780 257 P CB 1.044 32.663 31.700 -0.136 0.000 0.901 258 A N 3.169 125.906 122.820 -0.140 0.000 1.898 258 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 258 A C 0.935 178.440 177.584 -0.132 0.000 1.181 258 A CA 1.267 53.219 52.037 -0.142 0.000 0.620 258 A CB -0.685 18.252 19.000 -0.104 0.000 0.819 258 A HN 0.536 nan 8.150 nan 0.000 0.442 259 I N 0.684 121.187 120.570 -0.111 0.000 2.382 259 I HA 0.340 4.509 4.170 -0.002 0.000 0.286 259 I C -1.131 174.927 176.117 -0.099 0.000 1.002 259 I CA -0.309 60.934 61.300 -0.095 0.000 1.135 259 I CB 1.589 39.544 38.000 -0.075 0.000 1.288 259 I HN 0.104 nan 8.210 nan 0.000 0.448 260 I N 5.039 125.553 120.570 -0.093 0.000 2.359 260 I HA 0.314 4.482 4.170 -0.002 0.000 0.294 260 I C 0.211 176.279 176.117 -0.082 0.000 0.987 260 I CA -0.155 61.080 61.300 -0.109 0.000 1.225 260 I CB 1.835 39.782 38.000 -0.088 0.000 1.366 260 I HN 0.469 nan 8.210 nan 0.000 0.466 261 S N 3.670 119.279 115.700 -0.153 0.000 2.513 261 S HA 0.480 4.948 4.470 -0.002 0.000 0.299 261 S C -0.253 174.200 174.600 -0.246 0.000 1.087 261 S CA -0.493 57.648 58.200 -0.098 0.000 1.012 261 S CB 0.771 63.929 63.200 -0.069 0.000 1.044 261 S HN 0.645 nan 8.310 nan 0.000 0.485 262 H N 1.214 120.270 119.070 -0.025 0.000 2.674 262 H HA 0.428 4.983 4.556 -0.002 0.000 0.274 262 H C -0.776 174.543 175.328 -0.015 0.000 1.121 262 H CA -0.325 55.711 56.048 -0.019 0.000 1.132 262 H CB 0.354 30.108 29.762 -0.014 0.000 1.606 262 H HN 0.437 nan 8.280 nan 0.000 0.558 263 D N 0.375 120.807 120.400 0.053 0.000 2.332 263 D HA 0.169 4.807 4.640 -0.002 0.000 0.252 263 D C 0.453 176.754 176.300 0.002 0.000 1.050 263 D CA -0.372 53.645 54.000 0.029 0.000 0.970 263 D CB 1.213 42.024 40.800 0.019 0.000 1.141 263 D HN 0.069 nan 8.370 nan 0.000 0.485 264 E N 0.000 120.201 120.200 0.002 0.000 2.725 264 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 264 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 264 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 264 E HN 0.000 nan 8.360 nan 0.000 0.440