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 2xr0_1_A DATA FIRST_RESID 28 DATA SEQUENCE SVQQQLEALE KSSGGRLGVA LINTADNSQI XLYRADERFA MCSTSKVMAA DATA SEQUENCE AAVLKQSESD KHLLNQRVEI KKSDLVNYNP IAEKHVNGTM TLAELGAAAL DATA SEQUENCE QYSDNTAMNK LIAHLGGPDK VTAFARSLGD ETFRLDRTEP TLNTAIPGDP DATA SEQUENCE RDTTTPLAMA QTLKNLTLGK ALAETQRAQL VTWLKGNTTG SASIRAGLPK DATA SEQUENCE SWVVGDKTGS GXDYGTTNDI AVIWPXENHA PLVLVTYFTQ PEQKAENRND DATA SEQUENCE ILAAAAKIVT HGF 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.603 174.600 0.006 0.000 1.055 28 S CA 0.000 58.208 58.200 0.013 0.000 1.107 28 S CB 0.000 63.205 63.200 0.008 0.000 0.593 29 V N 3.480 123.401 119.914 0.012 0.000 2.392 29 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 29 V C 2.688 178.778 176.094 -0.007 0.000 1.059 29 V CA 2.299 64.602 62.300 0.005 0.000 1.051 29 V CB -0.487 31.351 31.823 0.025 0.000 0.658 29 V HN 0.509 nan 8.190 nan 0.000 0.455 30 Q N -0.472 119.348 119.800 0.033 0.000 2.050 30 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 30 Q C 2.276 178.298 176.000 0.037 0.000 0.980 30 Q CA 1.782 57.630 55.803 0.076 0.000 0.840 30 Q CB -0.368 28.444 28.738 0.123 0.000 0.898 30 Q HN 0.684 nan 8.270 nan 0.000 0.424 31 Q N 0.412 120.227 119.800 0.026 0.000 2.096 31 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 31 Q C 2.145 178.128 176.000 -0.028 0.000 0.982 31 Q CA 1.403 57.214 55.803 0.013 0.000 0.850 31 Q CB 0.020 28.765 28.738 0.011 0.000 0.901 31 Q HN 0.434 nan 8.270 nan 0.000 0.422 32 Q N -0.203 119.566 119.800 -0.052 0.000 2.119 32 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 32 Q C 2.070 177.989 176.000 -0.135 0.000 0.972 32 Q CA 0.887 56.642 55.803 -0.080 0.000 0.847 32 Q CB 0.025 28.716 28.738 -0.078 0.000 0.903 32 Q HN 0.394 nan 8.270 nan 0.000 0.433 33 L N 0.389 121.483 121.223 -0.215 0.000 2.072 33 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 33 L C 2.468 179.070 176.870 -0.446 0.000 1.079 33 L CA 1.086 55.676 54.840 -0.417 0.000 0.752 33 L CB -0.348 41.291 42.059 -0.699 0.000 0.906 33 L HN 0.299 nan 8.230 nan 0.000 0.436 34 E N 0.500 120.530 120.200 -0.283 0.000 2.077 34 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 34 E C 2.193 178.794 176.600 0.001 0.000 0.989 34 E CA 1.275 57.665 56.400 -0.016 0.000 0.800 34 E CB 0.031 29.816 29.700 0.142 0.000 0.746 34 E HN 0.452 nan 8.360 nan 0.000 0.452 35 A N 0.874 123.677 122.820 -0.028 0.000 1.930 35 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 35 A C 2.111 179.680 177.584 -0.025 0.000 1.175 35 A CA 1.122 53.151 52.037 -0.014 0.000 0.627 35 A CB -0.585 18.401 19.000 -0.023 0.000 0.815 35 A HN 0.381 nan 8.150 nan 0.000 0.443 36 L N 0.208 121.392 121.223 -0.064 0.000 2.017 36 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 36 L C 2.292 179.152 176.870 -0.018 0.000 1.073 36 L CA 2.744 57.544 54.840 -0.067 0.000 0.745 36 L CB -0.619 41.370 42.059 -0.117 0.000 0.894 36 L HN 0.612 nan 8.230 nan 0.000 0.432 37 E N -0.407 119.799 120.200 0.009 0.000 2.058 37 E HA -0.329 4.021 4.350 -0.000 0.000 0.194 37 E C 2.295 178.982 176.600 0.144 0.000 0.997 37 E CA 1.666 58.148 56.400 0.137 0.000 0.801 37 E CB -0.178 29.642 29.700 0.201 0.000 0.746 37 E HN 0.519 nan 8.360 nan 0.000 0.450 38 K N 0.043 120.503 120.400 0.099 0.000 2.032 38 K HA -0.143 4.176 4.320 -0.000 0.000 0.209 38 K C 2.279 178.923 176.600 0.074 0.000 1.048 38 K CA 1.865 58.203 56.287 0.086 0.000 0.927 38 K CB -0.117 32.421 32.500 0.064 0.000 0.712 38 K HN -0.004 nan 8.250 nan 0.000 0.441 39 S N 0.262 115.992 115.700 0.051 0.000 2.382 39 S HA -0.139 4.330 4.470 -0.000 0.000 0.228 39 S C 1.950 176.586 174.600 0.059 0.000 1.027 39 S CA 1.461 59.685 58.200 0.039 0.000 0.991 39 S CB -0.276 62.930 63.200 0.011 0.000 0.823 39 S HN 0.612 nan 8.310 nan 0.000 0.469 40 S N 0.794 116.545 115.700 0.085 0.000 2.423 40 S HA 0.134 4.603 4.470 -0.000 0.000 0.231 40 S C 1.691 176.422 174.600 0.219 0.000 1.014 40 S CA 1.096 59.378 58.200 0.138 0.000 0.965 40 S CB -0.690 62.595 63.200 0.141 0.000 0.785 40 S HN 0.871 nan 8.310 nan 0.000 0.495 41 G N 0.205 109.115 108.800 0.183 0.000 2.143 41 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.248 41 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.248 41 G C 0.373 175.362 174.900 0.148 0.000 0.991 41 G CA 0.248 45.436 45.100 0.147 0.000 0.689 41 G HN 1.171 nan 8.290 nan 0.000 0.522 42 G N -1.220 107.715 108.800 0.225 0.000 3.217 42 G HA2 0.737 4.697 3.960 -0.000 0.000 0.213 42 G HA3 0.737 4.697 3.960 -0.000 0.000 0.213 42 G C -0.464 174.475 174.900 0.065 0.000 1.294 42 G CA -0.331 44.766 45.100 -0.005 0.000 0.987 42 G HN 0.599 nan 8.290 nan 0.000 0.584 43 R N -0.556 119.905 120.500 -0.065 0.000 2.439 43 R HA 0.583 4.923 4.340 -0.000 0.000 0.310 43 R C -1.737 174.798 176.300 0.391 0.000 0.955 43 R CA -0.616 55.577 56.100 0.156 0.000 0.853 43 R CB 1.413 31.737 30.300 0.041 0.000 1.171 43 R HN 0.362 nan 8.270 nan 0.000 0.449 44 L N 3.459 125.006 121.223 0.540 0.000 2.322 44 L HA 0.723 5.063 4.340 -0.000 0.000 0.281 44 L C -0.732 176.448 176.870 0.517 0.000 1.014 44 L CA -0.068 55.104 54.840 0.553 0.000 0.815 44 L CB 2.026 44.341 42.059 0.427 0.000 1.247 44 L HN 0.737 nan 8.230 nan 0.000 0.421 45 G N 4.388 113.273 108.800 0.143 0.000 2.544 45 G HA2 0.642 4.601 3.960 -0.000 0.000 0.313 45 G HA3 0.642 4.601 3.960 -0.000 0.000 0.313 45 G C -1.836 173.022 174.900 -0.069 0.000 1.316 45 G CA -0.427 44.674 45.100 0.002 0.000 0.944 45 G HN 0.530 nan 8.290 nan 0.000 0.489 46 V N 0.775 120.725 119.914 0.061 0.000 2.760 46 V HA 0.842 4.962 4.120 -0.000 0.000 0.309 46 V C -0.146 175.948 176.094 -0.001 0.000 1.077 46 V CA -0.771 61.529 62.300 0.001 0.000 0.910 46 V CB 1.751 33.608 31.823 0.058 0.000 1.008 46 V HN 1.245 nan 8.190 nan 0.000 0.424 47 A N 4.670 127.449 122.820 -0.067 0.000 2.375 47 A HA 0.876 5.196 4.320 -0.000 0.000 0.295 47 A C -1.468 176.082 177.584 -0.057 0.000 1.066 47 A CA -0.421 51.589 52.037 -0.046 0.000 0.722 47 A CB 1.432 20.393 19.000 -0.064 0.000 1.206 47 A HN 0.980 nan 8.150 nan 0.000 0.435 48 L N 3.614 124.821 121.223 -0.027 0.000 2.333 48 L HA 0.780 5.120 4.340 -0.000 0.000 0.280 48 L C -1.288 175.558 176.870 -0.040 0.000 1.004 48 L CA -0.397 54.419 54.840 -0.039 0.000 0.820 48 L CB 1.134 43.192 42.059 -0.003 0.000 1.247 48 L HN 0.608 nan 8.230 nan 0.000 0.416 49 I N 4.697 125.220 120.570 -0.077 0.000 2.362 49 I HA 0.341 4.510 4.170 -0.000 0.000 0.289 49 I C -0.469 175.578 176.117 -0.116 0.000 0.994 49 I CA -0.589 60.666 61.300 -0.075 0.000 1.158 49 I CB 1.534 39.487 38.000 -0.078 0.000 1.315 49 I HN 0.591 nan 8.210 nan 0.000 0.451 50 N N 4.569 123.220 118.700 -0.082 0.000 2.462 50 N HA 0.075 4.815 4.740 -0.000 0.000 0.242 50 N C 0.972 176.430 175.510 -0.087 0.000 1.010 50 N CA -0.264 52.717 53.050 -0.114 0.000 0.939 50 N CB 1.190 39.676 38.487 -0.003 0.000 1.127 50 N HN 0.717 nan 8.380 nan 0.000 0.509 51 T N 0.555 115.033 114.554 -0.127 0.000 3.113 51 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 51 T C 1.657 176.325 174.700 -0.054 0.000 1.143 51 T CA 0.696 62.741 62.100 -0.091 0.000 1.090 51 T CB -0.051 68.747 68.868 -0.117 0.000 0.922 51 T HN 0.371 nan 8.240 nan 0.000 0.521 52 A N 2.926 125.723 122.820 -0.038 0.000 1.902 52 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 52 A C 1.913 179.503 177.584 0.010 0.000 1.181 52 A CA 1.708 53.746 52.037 0.002 0.000 0.623 52 A CB -0.426 18.600 19.000 0.044 0.000 0.818 52 A HN 0.759 nan 8.150 nan 0.000 0.443 53 D N -3.918 116.489 120.400 0.013 0.000 2.556 53 D HA 0.116 4.756 4.640 -0.000 0.000 0.237 53 D C 0.070 176.374 176.300 0.006 0.000 1.296 53 D CA 0.048 54.057 54.000 0.014 0.000 0.807 53 D CB -1.454 39.362 40.800 0.028 0.000 1.084 53 D HN 0.413 nan 8.370 nan 0.000 0.510 54 N N 0.147 118.843 118.700 -0.006 0.000 2.693 54 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 54 N C -0.480 175.029 175.510 -0.000 0.000 1.119 54 N CA 0.968 54.011 53.050 -0.011 0.000 0.717 54 N CB -1.175 37.304 38.487 -0.013 0.000 1.071 54 N HN 0.528 nan 8.380 nan 0.000 0.555 55 S N -0.512 115.196 115.700 0.014 0.000 2.614 55 S HA 0.417 4.887 4.470 -0.000 0.000 0.265 55 S C -0.013 174.603 174.600 0.025 0.000 1.303 55 S CA -0.369 57.847 58.200 0.026 0.000 1.000 55 S CB 1.787 65.015 63.200 0.045 0.000 0.935 55 S HN 0.234 nan 8.310 nan 0.000 0.551 56 Q N 0.433 120.251 119.800 0.031 0.000 2.359 56 Q HA 0.622 4.961 4.340 -0.000 0.000 0.274 56 Q C -0.887 175.140 176.000 0.045 0.000 1.074 56 Q CA -0.557 55.262 55.803 0.027 0.000 0.810 56 Q CB 2.174 30.921 28.738 0.016 0.000 1.342 56 Q HN 0.692 nan 8.270 nan 0.000 0.427 60 Y N 2.985 123.306 120.300 0.035 0.000 2.315 60 Y HA 0.446 4.996 4.550 -0.000 0.000 0.324 60 Y C 0.351 176.307 175.900 0.093 0.000 1.062 60 Y CA -0.608 57.525 58.100 0.056 0.000 1.159 60 Y CB 1.351 39.842 38.460 0.053 0.000 1.145 60 Y HN 0.609 nan 8.280 nan 0.000 0.442 61 R N 2.964 123.301 120.500 -0.271 0.000 3.502 61 R HA -0.266 4.074 4.340 -0.000 0.000 0.266 61 R C 0.756 177.130 176.300 0.124 0.000 1.077 61 R CA 0.745 56.807 56.100 -0.064 0.000 0.718 61 R CB -1.530 28.793 30.300 0.038 0.000 1.120 61 R HN 0.670 nan 8.270 nan 0.000 0.457 62 A N 0.910 123.774 122.820 0.074 0.000 2.167 62 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 62 A C 1.629 179.272 177.584 0.099 0.000 1.151 62 A CA 1.180 53.270 52.037 0.089 0.000 0.735 62 A CB -0.031 18.998 19.000 0.048 0.000 0.802 62 A HN 0.549 nan 8.150 nan 0.000 0.467 63 D N -0.239 120.208 120.400 0.079 0.000 2.349 63 D HA 0.019 4.659 4.640 -0.000 0.000 0.214 63 D C 0.084 176.427 176.300 0.071 0.000 1.063 63 D CA 0.040 54.077 54.000 0.061 0.000 0.847 63 D CB -0.127 40.687 40.800 0.022 0.000 0.933 63 D HN 0.502 nan 8.370 nan 0.000 0.513 64 E N 0.869 121.141 120.200 0.119 0.000 2.277 64 E HA 0.347 4.697 4.350 -0.000 0.000 0.274 64 E C -0.065 176.592 176.600 0.095 0.000 1.022 64 E CA -0.722 55.703 56.400 0.041 0.000 0.853 64 E CB 1.806 31.473 29.700 -0.055 0.000 1.086 64 E HN -0.011 nan 8.360 nan 0.000 0.397 65 R N 1.753 122.220 120.500 -0.055 0.000 2.490 65 R HA 0.331 4.671 4.340 -0.000 0.000 0.280 65 R C -0.742 175.455 176.300 -0.172 0.000 1.077 65 R CA 0.196 56.291 56.100 -0.009 0.000 1.065 65 R CB 0.409 30.672 30.300 -0.061 0.000 1.003 65 R HN 0.331 nan 8.270 nan 0.000 0.470 66 F N -0.099 119.844 119.950 -0.012 0.000 2.599 66 F HA 0.409 4.936 4.527 -0.000 0.000 0.311 66 F C 0.147 175.818 175.800 -0.215 0.000 1.076 66 F CA -1.075 56.862 58.000 -0.106 0.000 0.937 66 F CB 1.532 40.476 39.000 -0.094 0.000 1.282 66 F HN 0.493 nan 8.300 nan 0.000 0.460 67 A N 2.888 125.678 122.820 -0.051 0.000 2.488 67 A HA 0.324 4.644 4.320 -0.000 0.000 0.249 67 A C 0.813 178.250 177.584 -0.245 0.000 1.083 67 A CA -0.156 51.806 52.037 -0.126 0.000 0.768 67 A CB 0.219 19.162 19.000 -0.096 0.000 1.017 67 A HN 0.972 nan 8.150 nan 0.000 0.496 68 M N 1.332 120.801 119.600 -0.218 0.000 2.288 68 M HA -0.026 4.454 4.480 -0.000 0.000 0.266 68 M C 1.188 177.408 176.300 -0.133 0.000 1.072 68 M CA 0.799 55.957 55.300 -0.236 0.000 1.132 68 M CB -0.803 31.756 32.600 -0.068 0.000 1.386 68 M HN 0.907 nan 8.290 nan 0.000 0.432 69 C N -0.917 118.335 119.300 -0.080 0.000 0.168 69 C HA -0.280 4.180 4.460 -0.000 0.000 0.017 69 C C 2.126 177.126 174.990 0.017 0.000 0.171 69 C CA 0.675 59.677 59.018 -0.026 0.000 0.499 69 C CB -1.844 25.880 27.740 -0.027 0.000 3.212 69 C HN 0.549 nan 8.230 nan 0.000 1.118 70 S N 0.997 116.716 115.700 0.032 0.000 2.547 70 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 70 S C 1.649 176.307 174.600 0.096 0.000 0.980 70 S CA 1.544 59.782 58.200 0.063 0.000 0.941 70 S CB -0.472 62.761 63.200 0.054 0.000 0.763 70 S HN 0.973 nan 8.310 nan 0.000 0.532 71 T N 0.138 114.759 114.554 0.111 0.000 3.072 71 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 71 T C 1.798 176.621 174.700 0.206 0.000 1.127 71 T CA 1.104 63.306 62.100 0.170 0.000 1.107 71 T CB -0.447 68.572 68.868 0.252 0.000 0.910 71 T HN 0.444 nan 8.240 nan 0.000 0.513 72 S N 1.246 117.063 115.700 0.194 0.000 2.481 72 S HA 0.058 4.527 4.470 -0.000 0.000 0.231 72 S C 1.847 176.591 174.600 0.241 0.000 0.996 72 S CA 0.129 58.501 58.200 0.287 0.000 0.942 72 S CB -0.401 62.933 63.200 0.224 0.000 0.768 72 S HN 0.567 nan 8.310 nan 0.000 0.520 73 K N 0.959 121.458 120.400 0.165 0.000 2.209 73 K HA 0.014 4.333 4.320 -0.000 0.000 0.204 73 K C 1.831 178.509 176.600 0.129 0.000 1.048 73 K CA 1.178 57.541 56.287 0.127 0.000 0.940 73 K CB -0.449 32.106 32.500 0.092 0.000 0.729 73 K HN 0.271 nan 8.250 nan 0.000 0.451 74 V N 1.057 121.062 119.914 0.151 0.000 2.407 74 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 74 V C 2.193 178.379 176.094 0.152 0.000 1.055 74 V CA 1.545 63.937 62.300 0.154 0.000 1.049 74 V CB -0.288 31.629 31.823 0.156 0.000 0.662 74 V HN 0.335 nan 8.190 nan 0.000 0.455 75 M N 0.325 120.014 119.600 0.148 0.000 2.200 75 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 75 M C 2.020 178.387 176.300 0.112 0.000 1.066 75 M CA 1.887 57.253 55.300 0.110 0.000 1.127 75 M CB -0.562 31.969 32.600 -0.115 0.000 1.379 75 M HN 0.252 nan 8.290 nan 0.000 0.420 76 A N -0.420 122.468 122.820 0.115 0.000 1.898 76 A HA 0.102 4.422 4.320 -0.000 0.000 0.216 76 A C 2.319 179.918 177.584 0.026 0.000 1.181 76 A CA 1.722 53.801 52.037 0.069 0.000 0.620 76 A CB -1.300 17.757 19.000 0.094 0.000 0.819 76 A HN 0.564 nan 8.150 nan 0.000 0.442 77 A N -0.026 122.833 122.820 0.065 0.000 1.902 77 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 77 A C 2.494 180.140 177.584 0.103 0.000 1.181 77 A CA 2.047 54.145 52.037 0.102 0.000 0.623 77 A CB -1.012 18.081 19.000 0.156 0.000 0.818 77 A HN 1.049 nan 8.150 nan 0.000 0.443 78 A N -0.210 122.655 122.820 0.075 0.000 1.933 78 A HA 0.174 4.494 4.320 -0.000 0.000 0.218 78 A C 2.454 179.802 177.584 -0.394 0.000 1.175 78 A CA 1.968 54.018 52.037 0.021 0.000 0.628 78 A CB -0.893 18.244 19.000 0.229 0.000 0.814 78 A HN 1.040 nan 8.150 nan 0.000 0.444 79 A N -0.610 121.791 122.820 -0.699 0.000 1.933 79 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 79 A C 2.180 179.474 177.584 -0.482 0.000 1.175 79 A CA 1.716 53.045 52.037 -1.180 0.000 0.628 79 A CB -0.750 17.804 19.000 -0.743 0.000 0.814 79 A HN 0.375 nan 8.150 nan 0.000 0.444 80 V N -0.045 119.752 119.914 -0.195 0.000 2.453 80 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 80 V C 2.497 178.569 176.094 -0.038 0.000 1.048 80 V CA 1.653 63.928 62.300 -0.041 0.000 1.049 80 V CB -0.670 31.166 31.823 0.022 0.000 0.672 80 V HN 0.556 nan 8.190 nan 0.000 0.457 81 L N 0.042 121.244 121.223 -0.035 0.000 2.083 81 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 81 L C 2.604 179.450 176.870 -0.039 0.000 1.083 81 L CA 1.587 56.417 54.840 -0.017 0.000 0.752 81 L CB -0.540 41.518 42.059 -0.001 0.000 0.899 81 L HN 0.302 nan 8.230 nan 0.000 0.433 82 K N 0.498 120.844 120.400 -0.090 0.000 2.057 82 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 82 K C 2.041 178.629 176.600 -0.020 0.000 1.049 82 K CA 1.613 57.880 56.287 -0.032 0.000 0.931 82 K CB -0.226 32.257 32.500 -0.028 0.000 0.714 82 K HN 0.271 nan 8.250 nan 0.000 0.440 83 Q N -0.032 119.743 119.800 -0.043 0.000 2.135 83 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 83 Q C 1.978 177.983 176.000 0.008 0.000 0.981 83 Q CA 1.927 57.732 55.803 0.003 0.000 0.856 83 Q CB -0.231 28.532 28.738 0.042 0.000 0.902 83 Q HN 0.589 nan 8.270 nan 0.000 0.425 84 S N 0.196 115.896 115.700 0.000 0.000 2.507 84 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 84 S C 1.419 176.012 174.600 -0.012 0.000 0.988 84 S CA 0.780 58.979 58.200 -0.003 0.000 0.944 84 S CB -0.096 63.101 63.200 -0.005 0.000 0.762 84 S HN 0.324 nan 8.310 nan 0.000 0.526 85 E N 0.956 121.151 120.200 -0.008 0.000 2.204 85 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 85 E C 1.236 177.828 176.600 -0.013 0.000 0.989 85 E CA 1.178 57.573 56.400 -0.008 0.000 0.824 85 E CB -0.040 29.663 29.700 0.005 0.000 0.756 85 E HN 0.583 nan 8.360 nan 0.000 0.477 86 S N -0.237 115.456 115.700 -0.011 0.000 2.603 86 S HA 0.027 4.497 4.470 -0.000 0.000 0.232 86 S C -0.206 174.374 174.600 -0.034 0.000 1.016 86 S CA -0.292 57.898 58.200 -0.018 0.000 0.976 86 S CB 0.705 63.902 63.200 -0.005 0.000 0.921 86 S HN 0.082 nan 8.310 nan 0.000 0.516 87 D N 1.140 121.519 120.400 -0.035 0.000 2.389 87 D HA 0.354 4.993 4.640 -0.000 0.000 0.256 87 D C 0.081 176.340 176.300 -0.068 0.000 1.239 87 D CA -0.320 53.648 54.000 -0.053 0.000 0.925 87 D CB 0.838 41.635 40.800 -0.005 0.000 1.145 87 D HN -0.271 nan 8.370 nan 0.000 0.542 88 K N 0.578 120.887 120.400 -0.152 0.000 2.504 88 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 88 K C 0.978 177.565 176.600 -0.023 0.000 1.036 88 K CA 0.784 57.001 56.287 -0.117 0.000 0.984 88 K CB -0.093 32.317 32.500 -0.150 0.000 0.788 88 K HN 0.547 nan 8.250 nan 0.000 0.488 89 H N -1.424 117.646 119.070 0.001 0.000 2.592 89 H HA 0.110 4.666 4.556 -0.000 0.000 0.265 89 H C 1.381 176.706 175.328 -0.005 0.000 0.955 89 H CA -0.311 55.736 56.048 -0.001 0.000 1.175 89 H CB 0.398 30.161 29.762 0.002 0.000 1.433 89 H HN -0.036 nan 8.280 nan 0.000 0.537 90 L N 1.057 122.336 121.223 0.094 0.000 1.989 90 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 90 L C 1.807 178.680 176.870 0.007 0.000 1.071 90 L CA 1.631 56.495 54.840 0.040 0.000 0.749 90 L CB -0.509 41.564 42.059 0.023 0.000 0.890 90 L HN 0.291 nan 8.230 nan 0.000 0.431 91 L N -0.363 120.872 121.223 0.021 0.000 2.265 91 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 91 L C 1.728 178.610 176.870 0.020 0.000 1.117 91 L CA 0.941 55.795 54.840 0.024 0.000 0.782 91 L CB -0.628 41.461 42.059 0.048 0.000 0.914 91 L HN 0.453 nan 8.230 nan 0.000 0.441 92 N N -0.475 118.239 118.700 0.022 0.000 2.299 92 N HA -0.040 4.700 4.740 -0.000 0.000 0.187 92 N C 0.644 176.148 175.510 -0.010 0.000 1.099 92 N CA 0.014 53.070 53.050 0.009 0.000 0.867 92 N CB 0.336 38.830 38.487 0.012 0.000 0.974 92 N HN 0.420 nan 8.380 nan 0.000 0.477 93 Q N 1.670 121.463 119.800 -0.013 0.000 2.304 93 Q HA -0.018 4.322 4.340 -0.000 0.000 0.301 93 Q C -0.404 175.573 176.000 -0.038 0.000 1.063 93 Q CA 0.400 56.188 55.803 -0.024 0.000 0.947 93 Q CB 0.604 29.325 28.738 -0.028 0.000 1.201 93 Q HN 0.103 nan 8.270 nan 0.000 0.389 94 R N 2.331 122.813 120.500 -0.030 0.000 2.368 94 R HA 0.458 4.798 4.340 -0.000 0.000 0.302 94 R C -0.947 175.335 176.300 -0.030 0.000 1.002 94 R CA -0.636 55.444 56.100 -0.033 0.000 0.929 94 R CB 1.464 31.749 30.300 -0.025 0.000 1.073 94 R HN 0.382 nan 8.270 nan 0.000 0.464 95 V N 2.350 122.241 119.914 -0.038 0.000 2.604 95 V HA 0.205 4.325 4.120 -0.000 0.000 0.305 95 V C -0.074 176.007 176.094 -0.022 0.000 1.043 95 V CA -0.908 61.376 62.300 -0.027 0.000 0.888 95 V CB 1.952 33.754 31.823 -0.036 0.000 0.995 95 V HN 0.713 nan 8.190 nan 0.000 0.429 96 E N 4.114 124.309 120.200 -0.008 0.000 2.289 96 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 96 E C -0.933 175.667 176.600 -0.001 0.000 1.032 96 E CA -0.448 55.950 56.400 -0.002 0.000 0.854 96 E CB 1.141 30.842 29.700 0.003 0.000 1.046 96 E HN 0.369 nan 8.360 nan 0.000 0.409 97 I N 3.809 124.382 120.570 0.004 0.000 2.312 97 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 97 I C 0.146 176.270 176.117 0.011 0.000 1.008 97 I CA -0.415 60.889 61.300 0.007 0.000 1.226 97 I CB 0.782 38.792 38.000 0.018 0.000 1.371 97 I HN 0.352 nan 8.210 nan 0.000 0.468 98 K N 4.419 124.823 120.400 0.007 0.000 2.238 98 K HA 0.419 4.739 4.320 -0.000 0.000 0.239 98 K C 0.954 177.556 176.600 0.004 0.000 0.987 98 K CA -0.830 55.460 56.287 0.006 0.000 0.857 98 K CB 2.113 34.616 32.500 0.005 0.000 1.154 98 K HN 0.275 nan 8.250 nan 0.000 0.439 99 K N 0.326 120.727 120.400 0.001 0.000 2.160 99 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 99 K C 1.741 178.342 176.600 0.002 0.000 1.047 99 K CA 2.099 58.386 56.287 -0.000 0.000 0.930 99 K CB -0.065 32.434 32.500 -0.002 0.000 0.720 99 K HN 0.646 nan 8.250 nan 0.000 0.450 100 S N 0.514 116.216 115.700 0.004 0.000 2.489 100 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 100 S C 1.241 175.845 174.600 0.008 0.000 0.995 100 S CA 0.857 59.060 58.200 0.006 0.000 0.934 100 S CB 0.043 63.247 63.200 0.006 0.000 0.771 100 S HN 0.156 nan 8.310 nan 0.000 0.522 101 D N 1.662 122.066 120.400 0.007 0.000 2.269 101 D HA 0.109 4.749 4.640 -0.000 0.000 0.208 101 D C 0.556 176.861 176.300 0.008 0.000 0.963 101 D CA 0.359 54.364 54.000 0.008 0.000 0.864 101 D CB -0.232 40.572 40.800 0.006 0.000 0.936 101 D HN 0.453 nan 8.370 nan 0.000 0.505 102 L N 1.659 122.885 121.223 0.005 0.000 2.455 102 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 102 L C 1.204 178.082 176.870 0.014 0.000 1.174 102 L CA -0.520 54.323 54.840 0.004 0.000 0.869 102 L CB 0.850 42.907 42.059 -0.003 0.000 1.130 102 L HN -0.164 nan 8.230 nan 0.000 0.474 103 V N 0.749 120.676 119.914 0.022 0.000 6.536 103 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 103 V C 1.084 177.206 176.094 0.047 0.000 1.632 103 V CA 0.103 62.424 62.300 0.036 0.000 0.586 103 V CB 0.298 32.148 31.823 0.045 0.000 1.502 103 V HN 0.876 nan 8.190 nan 0.000 0.368 104 N N -1.215 117.530 118.700 0.076 0.000 2.325 104 N HA 0.073 4.813 4.740 -0.000 0.000 0.182 104 N C -0.303 175.317 175.510 0.183 0.000 1.088 104 N CA 0.368 53.477 53.050 0.099 0.000 0.879 104 N CB 0.556 39.094 38.487 0.086 0.000 0.983 104 N HN 0.805 nan 8.380 nan 0.000 0.471 105 Y N 1.136 121.446 120.300 0.017 0.000 2.325 105 Y HA 0.359 4.909 4.550 0.000 0.000 0.336 105 Y C -1.700 174.212 175.900 0.021 0.000 1.130 105 Y CA -1.140 56.973 58.100 0.021 0.000 1.264 105 Y CB 0.400 38.877 38.460 0.028 0.000 1.128 105 Y HN -0.006 nan 8.280 nan 0.000 0.469 106 N N 6.949 125.468 118.700 -0.301 0.000 2.723 106 N HA 0.251 4.991 4.740 -0.000 0.000 0.290 106 N C -2.532 172.799 175.510 -0.298 0.000 1.882 106 N CA -1.409 51.501 53.050 -0.233 0.000 0.851 106 N CB 1.029 39.456 38.487 -0.100 0.000 1.234 106 N HN 0.300 nan 8.380 nan 0.000 0.491 107 P HA -0.119 nan 4.420 nan 0.000 0.218 107 P C 0.761 177.904 177.300 -0.262 0.000 1.149 107 P CA 0.947 63.836 63.100 -0.352 0.000 0.817 107 P CB 0.471 31.956 31.700 -0.358 0.000 0.785 108 I N -0.505 119.921 120.570 -0.241 0.000 2.810 108 I HA 0.069 4.239 4.170 -0.000 0.000 0.262 108 I C 2.511 178.612 176.117 -0.027 0.000 1.131 108 I CA 0.794 61.982 61.300 -0.185 0.000 1.453 108 I CB -1.872 35.986 38.000 -0.238 0.000 1.161 108 I HN -0.118 nan 8.210 nan 0.000 0.444 109 A N 1.684 124.473 122.820 -0.051 0.000 1.972 109 A HA -0.208 4.111 4.320 -0.000 0.000 0.219 109 A C 2.165 179.762 177.584 0.022 0.000 1.169 109 A CA 1.728 53.764 52.037 -0.001 0.000 0.635 109 A CB -0.752 18.228 19.000 -0.033 0.000 0.810 109 A HN 0.650 nan 8.150 nan 0.000 0.446 110 E N 0.326 120.505 120.200 -0.036 0.000 2.204 110 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 110 E C 1.428 177.992 176.600 -0.061 0.000 0.990 110 E CA 1.309 57.681 56.400 -0.046 0.000 0.821 110 E CB -0.316 29.341 29.700 -0.072 0.000 0.750 110 E HN 0.575 nan 8.360 nan 0.000 0.477 111 K N -0.091 120.261 120.400 -0.080 0.000 2.555 111 K HA -0.012 4.308 4.320 -0.000 0.000 0.193 111 K C 0.578 176.932 176.600 -0.410 0.000 1.032 111 K CA 0.567 56.723 56.287 -0.218 0.000 1.004 111 K CB 0.079 32.422 32.500 -0.262 0.000 0.804 111 K HN 0.378 nan 8.250 nan 0.000 0.496 112 H N -0.647 118.384 119.070 -0.065 0.000 2.885 112 H HA 0.119 4.675 4.556 -0.001 0.000 0.254 112 H C -0.440 174.863 175.328 -0.041 0.000 1.185 112 H CA -0.308 55.709 56.048 -0.052 0.000 1.029 112 H CB 0.617 30.346 29.762 -0.055 0.000 1.743 112 H HN -0.154 nan 8.280 nan 0.000 0.632 113 V N 2.980 122.910 119.914 0.026 0.000 2.599 113 V HA -0.108 4.012 4.120 -0.000 0.000 0.300 113 V C 0.955 177.053 176.094 0.006 0.000 1.034 113 V CA 0.556 62.863 62.300 0.012 0.000 1.115 113 V CB 0.364 32.182 31.823 -0.008 0.000 0.934 113 V HN 0.685 nan 8.190 nan 0.000 0.485 114 N N 1.974 120.681 118.700 0.011 0.000 2.984 114 N HA -0.145 4.595 4.740 -0.000 0.000 0.227 114 N C 0.478 175.998 175.510 0.015 0.000 0.903 114 N CA 1.402 54.456 53.050 0.007 0.000 0.995 114 N CB -1.147 37.338 38.487 -0.002 0.000 1.065 114 N HN 0.858 nan 8.380 nan 0.000 0.585 115 G N -0.624 108.196 108.800 0.035 0.000 3.008 115 G HA2 0.726 4.686 3.960 -0.000 0.000 0.181 115 G HA3 0.726 4.686 3.960 -0.000 0.000 0.181 115 G C -0.124 174.803 174.900 0.045 0.000 1.309 115 G CA 0.609 45.739 45.100 0.051 0.000 1.009 115 G HN 0.391 nan 8.290 nan 0.000 0.584 116 T N -3.022 111.559 114.554 0.045 0.000 2.883 116 T HA 0.741 5.091 4.350 -0.000 0.000 0.296 116 T C -0.642 174.017 174.700 -0.068 0.000 1.117 116 T CA -0.735 61.362 62.100 -0.006 0.000 1.006 116 T CB 1.959 70.820 68.868 -0.011 0.000 1.191 116 T HN 0.399 nan 8.240 nan 0.000 0.508 117 M N 2.061 121.594 119.600 -0.111 0.000 2.446 117 M HA 0.433 4.913 4.480 -0.000 0.000 0.294 117 M C 0.151 176.384 176.300 -0.111 0.000 1.158 117 M CA -0.850 54.342 55.300 -0.180 0.000 0.899 117 M CB 2.862 35.312 32.600 -0.252 0.000 1.687 117 M HN 1.020 nan 8.290 nan 0.000 0.455 118 T N -0.878 113.618 114.554 -0.095 0.000 2.813 118 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 118 T C 1.127 175.782 174.700 -0.074 0.000 1.036 118 T CA -0.686 61.376 62.100 -0.064 0.000 1.044 118 T CB 0.759 69.609 68.868 -0.031 0.000 0.993 118 T HN 0.655 nan 8.240 nan 0.000 0.535 119 L N 1.017 122.196 121.223 -0.073 0.000 2.083 119 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 119 L C 3.174 180.031 176.870 -0.022 0.000 1.083 119 L CA 1.593 56.379 54.840 -0.089 0.000 0.752 119 L CB -1.046 40.921 42.059 -0.153 0.000 0.899 119 L HN 0.959 nan 8.230 nan 0.000 0.433 120 A N -0.073 122.780 122.820 0.055 0.000 1.902 120 A HA -0.231 4.088 4.320 -0.000 0.000 0.217 120 A C 2.164 179.790 177.584 0.069 0.000 1.181 120 A CA 1.717 53.879 52.037 0.208 0.000 0.623 120 A CB -0.419 18.725 19.000 0.239 0.000 0.818 120 A HN 0.451 nan 8.150 nan 0.000 0.443 121 E N -0.292 119.897 120.200 -0.019 0.000 2.106 121 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 121 E C 1.919 178.407 176.600 -0.186 0.000 0.984 121 E CA 1.004 57.344 56.400 -0.100 0.000 0.806 121 E CB -0.256 29.367 29.700 -0.128 0.000 0.750 121 E HN 0.639 nan 8.360 nan 0.000 0.458 122 L N 0.147 121.267 121.223 -0.172 0.000 2.093 122 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 122 L C 2.561 179.273 176.870 -0.264 0.000 1.085 122 L CA 1.117 55.850 54.840 -0.178 0.000 0.755 122 L CB -0.654 41.330 42.059 -0.125 0.000 0.904 122 L HN 0.230 nan 8.230 nan 0.000 0.435 123 G N -0.236 108.342 108.800 -0.371 0.000 2.459 123 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 123 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 123 G C 1.784 176.010 174.900 -1.123 0.000 1.183 123 G CA 0.879 45.548 45.100 -0.719 0.000 0.776 123 G HN 0.459 nan 8.290 nan 0.000 0.552 124 A N 1.167 123.263 122.820 -1.206 0.000 1.883 124 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 124 A C 2.835 180.184 177.584 -0.392 0.000 1.186 124 A CA 2.581 54.030 52.037 -0.980 0.000 0.624 124 A CB -0.885 17.860 19.000 -0.424 0.000 0.822 124 A HN 0.858 nan 8.150 nan 0.000 0.444 125 A N -0.285 122.392 122.820 -0.238 0.000 1.873 125 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 125 A C 2.535 180.107 177.584 -0.019 0.000 1.186 125 A CA 2.067 54.072 52.037 -0.054 0.000 0.616 125 A CB -1.114 17.825 19.000 -0.103 0.000 0.823 125 A HN 1.125 nan 8.150 nan 0.000 0.442 126 A N -0.360 122.398 122.820 -0.104 0.000 1.917 126 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 126 A C 2.185 179.755 177.584 -0.023 0.000 1.182 126 A CA 1.736 53.745 52.037 -0.047 0.000 0.633 126 A CB -0.520 18.436 19.000 -0.074 0.000 0.819 126 A HN 0.482 nan 8.150 nan 0.000 0.448 127 L N -1.847 119.313 121.223 -0.104 0.000 2.145 127 L HA -0.082 4.258 4.340 -0.000 0.000 0.201 127 L C 2.769 179.625 176.870 -0.024 0.000 1.075 127 L CA 1.028 55.841 54.840 -0.044 0.000 0.773 127 L CB -0.528 41.500 42.059 -0.053 0.000 0.936 127 L HN 0.447 nan 8.230 nan 0.000 0.451 128 Q N -1.215 118.548 119.800 -0.062 0.000 2.269 128 Q HA -0.068 4.271 4.340 -0.000 0.000 0.201 128 Q C 1.029 176.818 176.000 -0.351 0.000 0.946 128 Q CA 1.124 56.836 55.803 -0.153 0.000 0.877 128 Q CB 0.367 29.023 28.738 -0.136 0.000 0.963 128 Q HN 0.495 nan 8.270 nan 0.000 0.472 129 Y N -1.452 118.855 120.300 0.013 0.000 2.527 129 Y HA 0.233 4.782 4.550 -0.001 0.000 0.247 129 Y C 0.718 176.702 175.900 0.139 0.000 1.138 129 Y CA -0.203 57.933 58.100 0.060 0.000 1.228 129 Y CB 1.216 39.682 38.460 0.010 0.000 1.252 129 Y HN -0.177 nan 8.280 nan 0.000 0.531 130 S N 1.544 117.366 115.700 0.204 0.000 3.641 130 S HA -0.221 4.249 4.470 -0.000 0.000 0.346 130 S C -0.146 174.622 174.600 0.280 0.000 1.074 130 S CA 0.574 58.897 58.200 0.205 0.000 1.026 130 S CB -1.295 62.017 63.200 0.187 0.000 0.908 130 S HN 0.581 nan 8.310 nan 0.000 0.479 131 D N 0.727 121.237 120.400 0.183 0.000 2.434 131 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 131 D C 1.231 177.592 176.300 0.102 0.000 1.185 131 D CA -0.064 53.995 54.000 0.098 0.000 0.886 131 D CB 0.399 41.200 40.800 0.002 0.000 1.148 131 D HN 0.380 nan 8.370 nan 0.000 0.483 132 N N 2.106 120.885 118.700 0.133 0.000 2.300 132 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 132 N C 1.535 177.078 175.510 0.056 0.000 1.016 132 N CA 0.765 53.879 53.050 0.108 0.000 0.876 132 N CB -0.042 38.527 38.487 0.136 0.000 0.979 132 N HN 0.424 nan 8.380 nan 0.000 0.432 133 T N 0.839 115.411 114.554 0.030 0.000 2.746 133 T HA -0.042 4.308 4.350 -0.000 0.000 0.267 133 T C 1.950 176.651 174.700 0.001 0.000 1.039 133 T CA 1.289 63.396 62.100 0.011 0.000 1.142 133 T CB -0.289 68.575 68.868 -0.006 0.000 0.866 133 T HN 0.301 nan 8.240 nan 0.000 0.444 134 A N 1.537 124.350 122.820 -0.012 0.000 1.908 134 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 134 A C 2.249 179.826 177.584 -0.012 0.000 1.181 134 A CA 2.073 54.091 52.037 -0.032 0.000 0.627 134 A CB -0.710 18.255 19.000 -0.059 0.000 0.818 134 A HN 0.447 nan 8.150 nan 0.000 0.445 135 M N 0.547 120.155 119.600 0.013 0.000 2.080 135 M HA -0.150 4.330 4.480 -0.000 0.000 0.260 135 M C 1.397 177.720 176.300 0.038 0.000 1.068 135 M CA 2.189 57.508 55.300 0.032 0.000 1.109 135 M CB -0.810 31.822 32.600 0.053 0.000 1.342 135 M HN 0.374 nan 8.290 nan 0.000 0.405 136 N N 0.135 118.856 118.700 0.036 0.000 2.166 136 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 136 N C 1.549 177.081 175.510 0.037 0.000 1.019 136 N CA 1.014 54.087 53.050 0.037 0.000 0.856 136 N CB -0.316 38.191 38.487 0.033 0.000 0.993 136 N HN 0.310 nan 8.380 nan 0.000 0.426 137 K N 0.892 121.308 120.400 0.026 0.000 2.057 137 K HA 0.023 4.342 4.320 -0.000 0.000 0.207 137 K C 2.098 178.732 176.600 0.057 0.000 1.049 137 K CA 0.550 56.855 56.287 0.030 0.000 0.931 137 K CB -0.615 31.886 32.500 0.002 0.000 0.714 137 K HN 0.260 nan 8.250 nan 0.000 0.440 138 L N 0.335 121.585 121.223 0.046 0.000 2.056 138 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 138 L C 2.404 179.337 176.870 0.105 0.000 1.078 138 L CA 0.955 55.840 54.840 0.074 0.000 0.749 138 L CB -0.402 41.680 42.059 0.039 0.000 0.901 138 L HN 0.066 nan 8.230 nan 0.000 0.433 139 I N -0.089 120.526 120.570 0.074 0.000 2.226 139 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 139 I C 2.806 178.955 176.117 0.053 0.000 1.100 139 I CA 1.166 62.506 61.300 0.066 0.000 1.374 139 I CB -0.453 37.584 38.000 0.062 0.000 1.057 139 I HN 0.198 nan 8.210 nan 0.000 0.413 140 A N 0.344 123.199 122.820 0.057 0.000 1.902 140 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 140 A C 2.201 179.811 177.584 0.043 0.000 1.181 140 A CA 2.169 54.232 52.037 0.044 0.000 0.623 140 A CB -1.051 17.976 19.000 0.045 0.000 0.818 140 A HN 0.590 nan 8.150 nan 0.000 0.443 141 H N -0.030 119.043 119.070 0.005 0.000 2.352 141 H HA -0.034 4.522 4.556 0.000 0.000 0.299 141 H C 1.538 176.868 175.328 0.003 0.000 1.097 141 H CA 1.997 58.047 56.048 0.003 0.000 1.311 141 H CB -0.332 29.429 29.762 -0.002 0.000 1.377 141 H HN 0.365 nan 8.280 nan 0.000 0.504 142 L N -0.898 120.198 121.223 -0.211 0.000 2.376 142 L HA 0.103 4.442 4.340 -0.000 0.000 0.219 142 L C 1.811 178.592 176.870 -0.148 0.000 1.133 142 L CA 0.775 55.477 54.840 -0.229 0.000 0.816 142 L CB -0.011 42.019 42.059 -0.049 0.000 0.933 142 L HN 0.728 nan 8.230 nan 0.000 0.449 143 G N -0.749 107.995 108.800 -0.093 0.000 2.148 143 G HA2 0.038 3.998 3.960 -0.000 0.000 0.203 143 G HA3 0.038 3.998 3.960 -0.000 0.000 0.203 143 G C 0.449 175.343 174.900 -0.009 0.000 0.993 143 G CA -0.220 44.850 45.100 -0.050 0.000 0.661 143 G HN 0.846 nan 8.290 nan 0.000 0.518 144 G N -1.632 107.173 108.800 0.009 0.000 2.392 144 G HA2 0.393 4.353 3.960 -0.000 0.000 0.677 144 G HA3 0.393 4.353 3.960 -0.000 0.000 0.677 144 G C -1.354 173.577 174.900 0.051 0.000 1.334 144 G CA 0.160 45.278 45.100 0.029 0.000 0.961 144 G HN 0.352 nan 8.290 nan 0.000 0.616 145 P HA -0.032 nan 4.420 nan 0.000 0.216 145 P C 1.624 178.987 177.300 0.106 0.000 1.150 145 P CA 1.830 64.982 63.100 0.086 0.000 0.837 145 P CB -0.017 31.719 31.700 0.060 0.000 0.786 146 D N -0.332 120.115 120.400 0.078 0.000 2.218 146 D HA -0.191 4.449 4.640 -0.000 0.000 0.204 146 D C 1.322 177.681 176.300 0.099 0.000 0.976 146 D CA 1.190 55.239 54.000 0.083 0.000 0.853 146 D CB -0.480 40.352 40.800 0.054 0.000 0.939 146 D HN 0.123 nan 8.370 nan 0.000 0.481 147 K N 0.701 121.153 120.400 0.086 0.000 2.155 147 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 147 K C 2.468 179.150 176.600 0.137 0.000 1.052 147 K CA 0.296 56.634 56.287 0.086 0.000 0.948 147 K CB -0.499 32.025 32.500 0.040 0.000 0.728 147 K HN 0.195 nan 8.250 nan 0.000 0.448 148 V N 1.498 121.511 119.914 0.164 0.000 2.358 148 V HA -0.202 3.917 4.120 -0.000 0.000 0.246 148 V C 2.214 178.480 176.094 0.287 0.000 1.047 148 V CA 2.064 64.502 62.300 0.230 0.000 1.035 148 V CB -0.929 31.055 31.823 0.269 0.000 0.658 148 V HN 0.307 nan 8.190 nan 0.000 0.452 149 T N 0.680 115.429 114.554 0.327 0.000 2.708 149 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 149 T C 2.105 176.919 174.700 0.191 0.000 1.037 149 T CA 1.722 64.028 62.100 0.345 0.000 1.146 149 T CB -0.474 68.548 68.868 0.258 0.000 0.865 149 T HN 0.574 nan 8.240 nan 0.000 0.435 150 A N 1.157 124.067 122.820 0.151 0.000 1.940 150 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 150 A C 2.006 179.656 177.584 0.110 0.000 1.176 150 A CA 1.454 53.555 52.037 0.108 0.000 0.631 150 A CB -0.996 18.062 19.000 0.096 0.000 0.814 150 A HN 0.485 nan 8.150 nan 0.000 0.446 151 F N 1.223 121.173 119.950 0.000 0.000 2.095 151 F HA -0.130 4.397 4.527 0.000 0.000 0.298 151 F C 2.473 178.229 175.800 -0.074 0.000 1.104 151 F CA 1.211 59.191 58.000 -0.034 0.000 1.232 151 F CB -0.637 38.339 39.000 -0.041 0.000 0.987 151 F HN 0.245 nan 8.300 nan 0.000 0.475 152 A N 0.928 123.583 122.820 -0.276 0.000 1.933 152 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 152 A C 2.334 179.760 177.584 -0.263 0.000 1.175 152 A CA 1.490 53.265 52.037 -0.436 0.000 0.628 152 A CB -0.614 18.126 19.000 -0.434 0.000 0.814 152 A HN 0.366 nan 8.150 nan 0.000 0.444 153 R N 0.432 120.865 120.500 -0.111 0.000 2.096 153 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 153 R C 2.515 178.753 176.300 -0.103 0.000 1.127 153 R CA 1.633 57.696 56.100 -0.062 0.000 0.968 153 R CB -1.186 29.113 30.300 -0.002 0.000 0.861 153 R HN 0.734 nan 8.270 nan 0.000 0.440 154 S N 0.661 116.280 115.700 -0.136 0.000 2.469 154 S HA -0.026 4.444 4.470 -0.000 0.000 0.238 154 S C 1.861 176.351 174.600 -0.183 0.000 0.998 154 S CA 0.707 58.834 58.200 -0.122 0.000 0.957 154 S CB -0.256 62.903 63.200 -0.068 0.000 0.764 154 S HN 0.268 nan 8.310 nan 0.000 0.514 155 L N 0.564 121.610 121.223 -0.295 0.000 2.592 155 L HA 0.351 4.691 4.340 -0.000 0.000 0.227 155 L C 1.819 178.594 176.870 -0.159 0.000 1.127 155 L CA 0.348 55.027 54.840 -0.267 0.000 0.884 155 L CB -0.604 41.212 42.059 -0.405 0.000 1.065 155 L HN 0.595 nan 8.230 nan 0.000 0.457 156 G N 0.190 108.917 108.800 -0.122 0.000 2.157 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 156 G C 0.023 174.890 174.900 -0.055 0.000 0.979 156 G CA 0.054 45.111 45.100 -0.071 0.000 0.650 156 G HN 0.369 nan 8.290 nan 0.000 0.529 157 D N 1.418 121.774 120.400 -0.074 0.000 2.365 157 D HA 0.316 4.956 4.640 -0.000 0.000 0.237 157 D C 1.451 177.763 176.300 0.020 0.000 1.190 157 D CA 0.062 54.047 54.000 -0.025 0.000 0.867 157 D CB 0.379 41.151 40.800 -0.047 0.000 1.050 157 D HN 0.650 nan 8.370 nan 0.000 0.491 158 E N 1.320 121.540 120.200 0.034 0.000 2.444 158 E HA 0.063 4.413 4.350 -0.000 0.000 0.191 158 E C 0.315 176.957 176.600 0.070 0.000 1.041 158 E CA -0.079 56.348 56.400 0.045 0.000 0.883 158 E CB 0.377 30.092 29.700 0.025 0.000 1.024 158 E HN 0.196 nan 8.360 nan 0.000 0.470 159 T N 0.338 114.954 114.554 0.103 0.000 3.071 159 T HA 0.070 4.420 4.350 -0.000 0.000 0.239 159 T C 0.140 174.927 174.700 0.145 0.000 0.997 159 T CA -0.432 61.732 62.100 0.107 0.000 1.134 159 T CB -0.224 68.707 68.868 0.106 0.000 0.928 159 T HN 0.255 nan 8.240 nan 0.000 0.453 160 F N 5.207 125.181 119.950 0.039 0.000 2.635 160 F HA 0.136 4.662 4.527 -0.000 0.000 0.379 160 F C 0.590 176.415 175.800 0.042 0.000 1.094 160 F CA -0.233 57.798 58.000 0.051 0.000 1.300 160 F CB 0.382 39.411 39.000 0.049 0.000 1.035 160 F HN 0.075 nan 8.300 nan 0.000 0.581 161 R N 6.164 126.334 120.500 -0.551 0.000 2.522 161 R HA 0.649 4.989 4.340 -0.000 0.000 0.283 161 R C -2.389 173.567 176.300 -0.574 0.000 1.074 161 R CA -1.212 54.678 56.100 -0.350 0.000 0.925 161 R CB 1.356 31.579 30.300 -0.128 0.000 1.205 161 R HN 0.643 nan 8.270 nan 0.000 0.436 162 L N 2.535 123.585 121.223 -0.289 0.000 2.313 162 L HA 0.435 4.775 4.340 -0.000 0.000 0.283 162 L C -0.343 176.507 176.870 -0.033 0.000 1.013 162 L CA 0.150 54.901 54.840 -0.148 0.000 0.816 162 L CB 1.676 43.785 42.059 0.083 0.000 1.236 162 L HN 0.832 nan 8.230 nan 0.000 0.419 163 D N 3.293 123.667 120.400 -0.043 0.000 2.457 163 D HA 0.184 4.824 4.640 -0.000 0.000 0.254 163 D C 0.286 176.585 176.300 -0.002 0.000 1.097 163 D CA 0.200 54.189 54.000 -0.018 0.000 0.870 163 D CB 1.128 41.907 40.800 -0.035 0.000 1.253 163 D HN 0.443 nan 8.370 nan 0.000 0.500 164 R N 0.333 120.831 120.500 -0.002 0.000 2.905 164 R HA 0.452 4.792 4.340 -0.000 0.000 0.260 164 R C -0.051 176.261 176.300 0.021 0.000 1.086 164 R CA -0.534 55.570 56.100 0.008 0.000 0.978 164 R CB 1.808 32.108 30.300 -0.000 0.000 1.215 164 R HN -0.057 nan 8.270 nan 0.000 0.480 165 T N -1.834 112.735 114.554 0.024 0.000 2.893 165 T HA 0.347 4.697 4.350 -0.000 0.000 0.279 165 T C -0.045 174.674 174.700 0.032 0.000 0.991 165 T CA -1.018 61.102 62.100 0.033 0.000 0.950 165 T CB 0.884 69.771 68.868 0.032 0.000 1.223 165 T HN 0.218 nan 8.240 nan 0.000 0.585 166 E N 2.180 122.403 120.200 0.039 0.000 2.354 166 E HA 0.211 4.561 4.350 -0.000 0.000 0.269 166 E C -1.614 175.008 176.600 0.037 0.000 1.036 166 E CA -2.029 54.396 56.400 0.041 0.000 0.876 166 E CB 1.075 30.808 29.700 0.054 0.000 1.009 166 E HN 0.511 nan 8.360 nan 0.000 0.416 167 P HA 0.022 nan 4.420 nan 0.000 0.267 167 P C 0.904 178.218 177.300 0.024 0.000 1.289 167 P CA 0.381 63.501 63.100 0.034 0.000 0.866 167 P CB 0.227 31.949 31.700 0.037 0.000 1.309 168 T N -1.047 113.519 114.554 0.020 0.000 3.007 168 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 168 T C 1.691 176.396 174.700 0.008 0.000 1.107 168 T CA 0.793 62.902 62.100 0.015 0.000 1.118 168 T CB -1.268 67.607 68.868 0.012 0.000 0.889 168 T HN 0.074 nan 8.240 nan 0.000 0.506 169 L N -0.050 121.177 121.223 0.008 0.000 2.549 169 L HA 0.254 4.594 4.340 -0.000 0.000 0.229 169 L C 1.387 178.252 176.870 -0.009 0.000 1.158 169 L CA 1.070 55.907 54.840 -0.005 0.000 0.842 169 L CB -1.097 40.961 42.059 -0.002 0.000 0.952 169 L HN 0.088 nan 8.230 nan 0.000 0.452 170 N N 0.097 118.799 118.700 0.003 0.000 2.322 170 N HA -0.019 4.720 4.740 -0.000 0.000 0.194 170 N C 1.476 176.999 175.510 0.023 0.000 1.126 170 N CA 0.960 54.013 53.050 0.006 0.000 0.845 170 N CB -0.011 38.480 38.487 0.007 0.000 0.976 170 N HN 0.666 nan 8.380 nan 0.000 0.475 171 T N -1.123 113.447 114.554 0.027 0.000 2.788 171 T HA -0.062 4.288 4.350 -0.000 0.000 0.268 171 T C 1.323 176.087 174.700 0.106 0.000 1.044 171 T CA 1.021 63.159 62.100 0.064 0.000 1.139 171 T CB -0.271 68.627 68.868 0.049 0.000 0.867 171 T HN 0.239 nan 8.240 nan 0.000 0.454 172 A N 0.774 123.609 122.820 0.024 0.000 2.783 172 A HA -0.130 4.190 4.320 -0.000 0.000 0.292 172 A C 0.339 177.823 177.584 -0.165 0.000 1.495 172 A CA 0.637 52.658 52.037 -0.026 0.000 0.787 172 A CB -2.761 16.262 19.000 0.038 0.000 1.017 172 A HN 0.743 nan 8.150 nan 0.000 0.516 173 I N 0.547 121.001 120.570 -0.193 0.000 2.618 173 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 173 I C -1.686 174.155 176.117 -0.460 0.000 1.146 173 I CA -1.632 59.414 61.300 -0.424 0.000 1.425 173 I CB 0.416 38.317 38.000 -0.165 0.000 1.383 173 I HN 0.124 nan 8.210 nan 0.000 0.562 174 P HA 0.025 nan 4.420 nan 0.000 0.262 174 P C 0.842 177.982 177.300 -0.267 0.000 1.182 174 P CA 0.687 63.538 63.100 -0.416 0.000 0.761 174 P CB 0.593 32.051 31.700 -0.403 0.000 0.795 175 G N 2.120 110.786 108.800 -0.223 0.000 2.205 175 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 175 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 175 G C 0.184 175.001 174.900 -0.139 0.000 0.980 175 G CA 0.062 45.062 45.100 -0.165 0.000 0.632 175 G HN 0.639 nan 8.290 nan 0.000 0.533 176 D N 1.199 121.510 120.400 -0.150 0.000 2.317 176 D HA 0.422 5.061 4.640 -0.000 0.000 0.252 176 D C -0.224 176.010 176.300 -0.109 0.000 1.174 176 D CA -1.611 52.320 54.000 -0.115 0.000 0.866 176 D CB 1.446 42.178 40.800 -0.114 0.000 1.127 176 D HN 0.203 nan 8.370 nan 0.000 0.467 177 P HA 0.038 nan 4.420 nan 0.000 0.245 177 P C 0.127 177.375 177.300 -0.086 0.000 1.206 177 P CA -0.010 63.040 63.100 -0.084 0.000 0.781 177 P CB 0.490 32.150 31.700 -0.066 0.000 0.994 178 R N 1.782 122.233 120.500 -0.082 0.000 2.570 178 R HA 0.034 4.374 4.340 -0.000 0.000 0.277 178 R C 0.233 176.469 176.300 -0.107 0.000 1.039 178 R CA 0.161 56.211 56.100 -0.083 0.000 1.065 178 R CB -0.321 29.942 30.300 -0.062 0.000 0.964 178 R HN 0.119 nan 8.270 nan 0.000 0.428 179 D N 0.526 120.842 120.400 -0.141 0.000 2.723 179 D HA -0.159 4.481 4.640 -0.000 0.000 0.236 179 D C -0.188 175.994 176.300 -0.195 0.000 1.138 179 D CA 1.691 55.580 54.000 -0.186 0.000 0.676 179 D CB -1.033 39.696 40.800 -0.118 0.000 1.069 179 D HN 0.735 nan 8.370 nan 0.000 0.430 180 T N -3.868 110.567 114.554 -0.198 0.000 2.926 180 T HA 0.757 5.107 4.350 -0.000 0.000 0.289 180 T C 0.053 174.685 174.700 -0.112 0.000 1.054 180 T CA -0.461 61.561 62.100 -0.130 0.000 1.015 180 T CB 3.554 72.373 68.868 -0.081 0.000 1.167 180 T HN 0.056 nan 8.240 nan 0.000 0.526 181 T N -0.131 114.445 114.554 0.037 0.000 2.671 181 T HA 0.701 5.051 4.350 -0.000 0.000 0.300 181 T C -0.982 173.875 174.700 0.262 0.000 1.238 181 T CA -0.186 61.999 62.100 0.141 0.000 1.020 181 T CB 1.300 70.305 68.868 0.227 0.000 1.503 181 T HN 1.235 nan 8.240 nan 0.000 0.497 182 T N 0.083 114.790 114.554 0.254 0.000 2.945 182 T HA 0.601 4.951 4.350 -0.000 0.000 0.286 182 T C -2.170 172.663 174.700 0.222 0.000 1.025 182 T CA -1.747 60.525 62.100 0.285 0.000 1.039 182 T CB 1.344 70.318 68.868 0.177 0.000 1.068 182 T HN 0.278 nan 8.240 nan 0.000 0.497 183 P HA -0.023 nan 4.420 nan 0.000 0.217 183 P C 1.648 178.911 177.300 -0.062 0.000 1.150 183 P CA 0.234 63.261 63.100 -0.122 0.000 0.832 183 P CB 0.002 31.609 31.700 -0.155 0.000 0.787 184 L N -0.146 121.082 121.223 0.009 0.000 2.027 184 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 184 L C 2.245 179.123 176.870 0.013 0.000 1.074 184 L CA 2.054 56.897 54.840 0.005 0.000 0.745 184 L CB -1.620 40.451 42.059 0.021 0.000 0.898 184 L HN -0.123 nan 8.230 nan 0.000 0.433 185 A N -0.812 122.037 122.820 0.048 0.000 1.883 185 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 185 A C 2.337 179.955 177.584 0.058 0.000 1.186 185 A CA 2.369 54.442 52.037 0.059 0.000 0.624 185 A CB -0.746 18.313 19.000 0.098 0.000 0.822 185 A HN 0.538 nan 8.150 nan 0.000 0.444 186 M N 0.059 119.703 119.600 0.075 0.000 2.175 186 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 186 M C 2.107 178.405 176.300 -0.003 0.000 1.063 186 M CA 1.483 56.825 55.300 0.072 0.000 1.119 186 M CB -0.657 32.005 32.600 0.104 0.000 1.377 186 M HN 0.385 nan 8.290 nan 0.000 0.415 187 A N -0.529 122.263 122.820 -0.046 0.000 1.877 187 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 187 A C 2.077 179.633 177.584 -0.048 0.000 1.186 187 A CA 1.878 53.876 52.037 -0.065 0.000 0.620 187 A CB -0.777 18.176 19.000 -0.078 0.000 0.822 187 A HN 0.672 nan 8.150 nan 0.000 0.443 188 Q N -1.062 118.719 119.800 -0.032 0.000 2.084 188 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 188 Q C 2.194 178.173 176.000 -0.035 0.000 0.978 188 Q CA 1.962 57.746 55.803 -0.032 0.000 0.844 188 Q CB -0.375 28.350 28.738 -0.021 0.000 0.898 188 Q HN 0.652 nan 8.270 nan 0.000 0.426 189 T N 1.213 115.751 114.554 -0.026 0.000 2.777 189 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 189 T C 1.709 176.392 174.700 -0.028 0.000 1.040 189 T CA 0.785 62.861 62.100 -0.040 0.000 1.141 189 T CB -0.174 68.667 68.868 -0.044 0.000 0.868 189 T HN 0.104 nan 8.240 nan 0.000 0.444 190 L N 1.495 122.709 121.223 -0.015 0.000 2.093 190 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 190 L C 2.337 179.189 176.870 -0.029 0.000 1.085 190 L CA 1.790 56.625 54.840 -0.008 0.000 0.755 190 L CB -0.511 41.541 42.059 -0.011 0.000 0.904 190 L HN 0.067 nan 8.230 nan 0.000 0.435 191 K N -0.548 119.820 120.400 -0.052 0.000 2.032 191 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 191 K C 2.108 178.683 176.600 -0.041 0.000 1.048 191 K CA 1.820 58.067 56.287 -0.066 0.000 0.927 191 K CB -0.297 32.159 32.500 -0.073 0.000 0.712 191 K HN 0.359 nan 8.250 nan 0.000 0.441 192 N N 1.006 119.684 118.700 -0.035 0.000 2.104 192 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 192 N C 1.838 177.343 175.510 -0.009 0.000 1.024 192 N CA 1.254 54.287 53.050 -0.029 0.000 0.853 192 N CB -0.194 38.266 38.487 -0.045 0.000 1.008 192 N HN 0.222 nan 8.380 nan 0.000 0.424 193 L N -0.500 120.725 121.223 0.004 0.000 2.093 193 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 193 L C 2.128 179.028 176.870 0.050 0.000 1.085 193 L CA 1.664 56.528 54.840 0.041 0.000 0.755 193 L CB -0.532 41.566 42.059 0.065 0.000 0.904 193 L HN 0.386 nan 8.230 nan 0.000 0.435 194 T N -4.378 110.201 114.554 0.041 0.000 3.015 194 T HA 0.168 4.518 4.350 -0.000 0.000 0.250 194 T C 1.416 176.160 174.700 0.073 0.000 1.057 194 T CA 0.120 62.263 62.100 0.071 0.000 1.066 194 T CB 0.239 69.154 68.868 0.079 0.000 0.959 194 T HN 0.188 nan 8.240 nan 0.000 0.488 195 L N -0.154 121.084 121.223 0.025 0.000 3.039 195 L HA 0.537 4.877 4.340 -0.000 0.000 0.269 195 L C 1.388 178.262 176.870 0.006 0.000 1.169 195 L CA -0.214 54.637 54.840 0.019 0.000 0.986 195 L CB 0.722 42.760 42.059 -0.035 0.000 1.377 195 L HN 0.422 nan 8.230 nan 0.000 0.575 196 G N 0.280 109.081 108.800 0.001 0.000 3.211 196 G HA2 0.232 4.192 3.960 -0.000 0.000 0.167 196 G HA3 0.232 4.192 3.960 -0.000 0.000 0.167 196 G C 0.311 175.211 174.900 0.000 0.000 1.212 196 G CA -0.220 44.877 45.100 -0.006 0.000 0.928 196 G HN 0.086 nan 8.290 nan 0.000 0.607 197 K N -0.260 120.137 120.400 -0.006 0.000 2.387 197 K HA 0.435 4.755 4.320 -0.000 0.000 0.198 197 K C 1.738 178.339 176.600 0.002 0.000 1.022 197 K CA 0.698 56.983 56.287 -0.002 0.000 1.128 197 K CB 0.885 33.381 32.500 -0.008 0.000 0.853 197 K HN 0.284 nan 8.250 nan 0.000 0.523 198 A N 1.826 124.648 122.820 0.003 0.000 1.902 198 A HA 0.044 4.363 4.320 -0.000 0.000 0.217 198 A C 1.059 178.678 177.584 0.058 0.000 1.181 198 A CA 0.799 52.844 52.037 0.012 0.000 0.623 198 A CB -0.221 18.782 19.000 0.004 0.000 0.818 198 A HN 0.294 nan 8.150 nan 0.000 0.443 199 L N -1.572 119.684 121.223 0.056 0.000 2.354 199 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 199 L C 0.487 177.373 176.870 0.027 0.000 1.005 199 L CA -0.946 53.929 54.840 0.058 0.000 0.819 199 L CB 1.801 43.895 42.059 0.058 0.000 1.311 199 L HN 0.236 nan 8.230 nan 0.000 0.423 200 A N 0.904 123.735 122.820 0.018 0.000 2.492 200 A HA 0.032 4.352 4.320 -0.000 0.000 0.236 200 A C 1.113 178.692 177.584 -0.009 0.000 1.078 200 A CA 0.109 52.148 52.037 0.002 0.000 0.773 200 A CB 0.275 19.273 19.000 -0.003 0.000 1.023 200 A HN 0.882 nan 8.150 nan 0.000 0.504 201 E N 0.572 120.764 120.200 -0.013 0.000 2.058 201 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 201 E C 1.865 178.442 176.600 -0.038 0.000 0.997 201 E CA 2.592 58.981 56.400 -0.020 0.000 0.801 201 E CB -0.660 29.029 29.700 -0.018 0.000 0.746 201 E HN 0.731 nan 8.360 nan 0.000 0.450 202 T N 0.362 114.890 114.554 -0.044 0.000 2.720 202 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 202 T C 1.748 176.391 174.700 -0.094 0.000 1.037 202 T CA 1.692 63.753 62.100 -0.065 0.000 1.144 202 T CB -0.257 68.577 68.868 -0.057 0.000 0.864 202 T HN 0.188 nan 8.240 nan 0.000 0.444 203 Q N 0.367 120.121 119.800 -0.077 0.000 2.083 203 Q HA 0.101 4.441 4.340 -0.000 0.000 0.198 203 Q C 2.370 178.313 176.000 -0.094 0.000 0.969 203 Q CA 0.986 56.731 55.803 -0.096 0.000 0.838 203 Q CB -0.226 28.483 28.738 -0.049 0.000 0.900 203 Q HN 0.352 nan 8.270 nan 0.000 0.436 204 R N 0.137 120.609 120.500 -0.047 0.000 2.083 204 R HA -0.166 4.173 4.340 -0.000 0.000 0.237 204 R C 1.984 178.255 176.300 -0.049 0.000 1.137 204 R CA 1.564 57.651 56.100 -0.021 0.000 0.951 204 R CB -0.366 29.936 30.300 0.003 0.000 0.851 204 R HN 0.299 nan 8.270 nan 0.000 0.434 205 A N 0.541 123.316 122.820 -0.075 0.000 1.933 205 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 205 A C 2.058 179.533 177.584 -0.182 0.000 1.175 205 A CA 1.637 53.614 52.037 -0.100 0.000 0.628 205 A CB -0.537 18.405 19.000 -0.096 0.000 0.814 205 A HN 0.480 nan 8.150 nan 0.000 0.444 206 Q N -0.533 119.104 119.800 -0.271 0.000 2.050 206 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 206 Q C 1.867 177.487 176.000 -0.633 0.000 0.980 206 Q CA 1.810 57.296 55.803 -0.529 0.000 0.840 206 Q CB -0.550 27.811 28.738 -0.628 0.000 0.898 206 Q HN 0.496 nan 8.270 nan 0.000 0.424 207 L N -0.501 120.514 121.223 -0.347 0.000 2.012 207 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 207 L C 2.163 179.058 176.870 0.040 0.000 1.073 207 L CA 1.652 56.449 54.840 -0.072 0.000 0.748 207 L CB -0.824 41.265 42.059 0.049 0.000 0.891 207 L HN 0.184 nan 8.230 nan 0.000 0.431 208 V N -0.770 119.153 119.914 0.015 0.000 2.407 208 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 208 V C 2.481 178.601 176.094 0.044 0.000 1.055 208 V CA 2.183 64.538 62.300 0.092 0.000 1.049 208 V CB -0.913 30.966 31.823 0.093 0.000 0.662 208 V HN 0.566 nan 8.190 nan 0.000 0.455 209 T N -1.316 113.203 114.554 -0.059 0.000 2.708 209 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 209 T C 1.559 176.331 174.700 0.121 0.000 1.037 209 T CA 1.668 63.741 62.100 -0.044 0.000 1.146 209 T CB -0.325 68.459 68.868 -0.141 0.000 0.865 209 T HN 0.515 nan 8.240 nan 0.000 0.435 210 W N 1.441 122.757 121.300 0.027 0.000 2.335 210 W HA 0.037 4.697 4.660 -0.001 0.000 0.311 210 W C 2.135 178.678 176.519 0.040 0.000 1.213 210 W CA 0.299 57.665 57.345 0.035 0.000 1.274 210 W CB -1.425 28.060 29.460 0.041 0.000 1.148 210 W HN 0.283 nan 8.180 nan 0.000 0.498 211 L N 0.051 121.451 121.223 0.296 0.000 2.046 211 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 211 L C 2.361 179.330 176.870 0.166 0.000 1.077 211 L CA 1.412 56.379 54.840 0.211 0.000 0.747 211 L CB -0.852 41.336 42.059 0.215 0.000 0.896 211 L HN -0.088 nan 8.230 nan 0.000 0.432 212 K N -0.090 120.400 120.400 0.149 0.000 2.283 212 K HA -0.067 4.252 4.320 -0.000 0.000 0.202 212 K C 1.773 178.418 176.600 0.074 0.000 1.048 212 K CA 1.039 57.386 56.287 0.100 0.000 0.948 212 K CB -0.231 32.277 32.500 0.013 0.000 0.742 212 K HN 0.372 nan 8.250 nan 0.000 0.458 213 G N 1.044 109.898 108.800 0.090 0.000 3.141 213 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.218 213 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.218 213 G C 0.131 175.030 174.900 -0.001 0.000 1.170 213 G CA -0.411 44.725 45.100 0.058 0.000 0.769 213 G HN 0.156 nan 8.290 nan 0.000 0.546 214 N N 1.028 119.735 118.700 0.011 0.000 2.412 214 N HA 0.034 4.773 4.740 -0.000 0.000 0.254 214 N C 1.659 177.107 175.510 -0.102 0.000 1.232 214 N CA 0.985 54.007 53.050 -0.048 0.000 0.880 214 N CB 1.098 39.591 38.487 0.010 0.000 1.076 214 N HN 0.061 nan 8.380 nan 0.000 0.458 215 T N -1.901 112.522 114.554 -0.219 0.000 3.040 215 T HA -0.002 4.348 4.350 -0.000 0.000 0.250 215 T C 1.287 175.931 174.700 -0.094 0.000 1.058 215 T CA 0.721 62.705 62.100 -0.194 0.000 0.988 215 T CB -0.446 68.203 68.868 -0.364 0.000 0.993 215 T HN 0.547 nan 8.240 nan 0.000 0.519 216 T N -1.883 112.631 114.554 -0.065 0.000 3.086 216 T HA 0.367 4.717 4.350 -0.000 0.000 0.250 216 T C 1.664 176.368 174.700 0.006 0.000 1.074 216 T CA 0.303 62.397 62.100 -0.010 0.000 0.988 216 T CB -0.031 68.843 68.868 0.011 0.000 0.988 216 T HN 0.378 nan 8.240 nan 0.000 0.530 217 G N 0.463 109.268 108.800 0.007 0.000 3.502 217 G HA2 0.281 4.241 3.960 -0.000 0.000 0.267 217 G HA3 0.281 4.241 3.960 -0.000 0.000 0.267 217 G C 1.173 176.085 174.900 0.020 0.000 1.090 217 G CA -0.007 45.106 45.100 0.020 0.000 0.795 217 G HN 0.451 nan 8.290 nan 0.000 0.535 218 S N 1.045 116.753 115.700 0.014 0.000 2.382 218 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 218 S C 2.436 177.042 174.600 0.009 0.000 1.027 218 S CA 1.177 59.385 58.200 0.014 0.000 0.991 218 S CB 0.010 63.217 63.200 0.011 0.000 0.823 218 S HN 0.521 nan 8.310 nan 0.000 0.469 219 A N 0.608 123.432 122.820 0.007 0.000 2.275 219 A HA 0.404 4.724 4.320 -0.000 0.000 0.212 219 A C 1.561 179.143 177.584 -0.004 0.000 1.201 219 A CA 0.014 52.051 52.037 -0.001 0.000 0.843 219 A CB 0.006 19.006 19.000 -0.001 0.000 0.873 219 A HN 0.353 nan 8.150 nan 0.000 0.492 220 S N -0.630 115.073 115.700 0.004 0.000 3.997 220 S HA 0.323 4.793 4.470 -0.000 0.000 0.204 220 S C 1.496 176.097 174.600 0.001 0.000 1.001 220 S CA -0.056 58.147 58.200 0.004 0.000 1.662 220 S CB -0.448 62.763 63.200 0.019 0.000 0.765 220 S HN 0.301 nan 8.310 nan 0.000 0.681 221 I N 1.818 122.395 120.570 0.012 0.000 2.151 221 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 221 I C 2.635 178.765 176.117 0.022 0.000 1.080 221 I CA 1.462 62.770 61.300 0.014 0.000 1.339 221 I CB -0.382 37.631 38.000 0.022 0.000 1.039 221 I HN 0.358 nan 8.210 nan 0.000 0.409 222 R N 0.591 121.111 120.500 0.033 0.000 2.139 222 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 222 R C 2.252 178.556 176.300 0.008 0.000 1.145 222 R CA 1.497 57.620 56.100 0.039 0.000 0.976 222 R CB -0.494 29.833 30.300 0.046 0.000 0.866 222 R HN 0.409 nan 8.270 nan 0.000 0.449 223 A N 0.301 123.118 122.820 -0.004 0.000 2.119 223 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 223 A C 2.015 179.576 177.584 -0.038 0.000 1.152 223 A CA 1.175 53.200 52.037 -0.021 0.000 0.708 223 A CB -0.214 18.774 19.000 -0.020 0.000 0.805 223 A HN 0.431 nan 8.150 nan 0.000 0.460 224 G N -0.860 107.918 108.800 -0.036 0.000 3.042 224 G HA2 0.424 4.384 3.960 -0.000 0.000 0.212 224 G HA3 0.424 4.384 3.960 -0.000 0.000 0.212 224 G C 0.323 175.175 174.900 -0.079 0.000 1.166 224 G CA -0.098 44.972 45.100 -0.050 0.000 0.767 224 G HN 0.360 nan 8.290 nan 0.000 0.546 225 L N -0.096 121.065 121.223 -0.103 0.000 2.319 225 L HA 0.459 4.799 4.340 -0.000 0.000 0.267 225 L C -2.308 174.358 176.870 -0.340 0.000 1.011 225 L CA -2.450 52.246 54.840 -0.239 0.000 0.818 225 L CB 1.701 43.698 42.059 -0.103 0.000 1.316 225 L HN -0.229 nan 8.230 nan 0.000 0.432 226 P HA 0.038 nan 4.420 nan 0.000 0.265 226 P C -0.078 177.036 177.300 -0.309 0.000 1.187 226 P CA 0.017 62.785 63.100 -0.554 0.000 0.766 226 P CB 0.522 31.638 31.700 -0.974 0.000 0.820 227 K N 0.980 121.294 120.400 -0.144 0.000 2.280 227 K HA -0.096 4.224 4.320 -0.000 0.000 0.202 227 K C 1.699 178.320 176.600 0.036 0.000 1.047 227 K CA 1.660 57.924 56.287 -0.037 0.000 0.942 227 K CB -0.142 32.345 32.500 -0.021 0.000 0.739 227 K HN 0.546 nan 8.250 nan 0.000 0.457 228 S N -0.542 115.193 115.700 0.057 0.000 2.528 228 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 228 S C 0.267 175.065 174.600 0.331 0.000 0.985 228 S CA -0.545 57.753 58.200 0.163 0.000 0.914 228 S CB -0.147 63.149 63.200 0.159 0.000 0.776 228 S HN 0.148 nan 8.310 nan 0.000 0.526 229 W N 2.290 123.630 121.300 0.066 0.000 2.193 229 W HA 0.428 5.087 4.660 -0.001 0.000 0.338 229 W C 0.004 176.587 176.519 0.107 0.000 1.310 229 W CA -1.631 55.768 57.345 0.091 0.000 1.243 229 W CB 0.083 29.590 29.460 0.078 0.000 1.165 229 W HN -0.123 nan 8.180 nan 0.000 0.566 230 V N 4.285 124.404 119.914 0.342 0.000 2.439 230 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 230 V C -0.037 176.311 176.094 0.423 0.000 1.039 230 V CA -0.886 61.582 62.300 0.281 0.000 0.913 230 V CB 1.119 33.025 31.823 0.138 0.000 0.983 230 V HN 0.236 nan 8.190 nan 0.000 0.460 231 V N 3.191 123.307 119.914 0.337 0.000 2.709 231 V HA 0.814 4.934 4.120 -0.000 0.000 0.308 231 V C 0.376 176.662 176.094 0.321 0.000 1.062 231 V CA -0.442 62.056 62.300 0.331 0.000 0.901 231 V CB 2.109 34.059 31.823 0.212 0.000 1.003 231 V HN 0.965 nan 8.190 nan 0.000 0.425 232 G N 2.784 111.811 108.800 0.378 0.000 2.470 232 G HA2 0.743 4.702 3.960 -0.000 0.000 0.320 232 G HA3 0.743 4.702 3.960 -0.000 0.000 0.320 232 G C -1.395 173.608 174.900 0.171 0.000 1.245 232 G CA -0.289 44.982 45.100 0.286 0.000 0.935 232 G HN 0.776 nan 8.290 nan 0.000 0.476 233 D N 0.448 120.926 120.400 0.130 0.000 2.583 233 D HA 0.542 5.182 4.640 -0.000 0.000 0.248 233 D C -1.338 175.016 176.300 0.091 0.000 1.209 233 D CA -0.898 53.158 54.000 0.094 0.000 0.848 233 D CB 2.758 43.603 40.800 0.075 0.000 1.431 233 D HN 0.281 nan 8.370 nan 0.000 0.436 234 K N 0.738 121.191 120.400 0.089 0.000 2.507 234 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 234 K C -0.612 176.044 176.600 0.092 0.000 0.943 234 K CA -0.354 55.987 56.287 0.090 0.000 0.808 234 K CB 1.440 34.005 32.500 0.108 0.000 1.142 234 K HN 0.577 nan 8.250 nan 0.000 0.426 235 T N -0.002 114.597 114.554 0.075 0.000 2.816 235 T HA 0.794 5.144 4.350 -0.000 0.000 0.282 235 T C 0.381 175.127 174.700 0.078 0.000 0.993 235 T CA -0.515 61.630 62.100 0.075 0.000 0.994 235 T CB 1.420 70.317 68.868 0.049 0.000 1.025 235 T HN 0.610 nan 8.240 nan 0.000 0.529 236 G N -0.121 108.723 108.800 0.073 0.000 2.759 236 G HA2 0.568 4.528 3.960 -0.000 0.000 0.297 236 G HA3 0.568 4.528 3.960 -0.000 0.000 0.297 236 G C -1.012 173.906 174.900 0.030 0.000 1.434 236 G CA -0.613 44.515 45.100 0.046 0.000 0.980 236 G HN 1.192 nan 8.290 nan 0.000 0.531 237 S N -0.224 115.480 115.700 0.005 0.000 2.588 237 S HA 0.967 5.437 4.470 -0.000 0.000 0.275 237 S C -0.086 174.512 174.600 -0.003 0.000 1.130 237 S CA -0.210 57.995 58.200 0.008 0.000 0.855 237 S CB 2.193 65.394 63.200 0.002 0.000 1.116 237 S HN 2.044 nan 8.310 nan 0.000 0.472 241 Y N 0.706 120.989 120.300 -0.028 0.000 3.825 241 Y HA -0.112 4.438 4.550 -0.000 0.000 0.221 241 Y C 1.292 177.167 175.900 -0.042 0.000 1.195 241 Y CA 1.417 59.492 58.100 -0.041 0.000 1.699 241 Y CB -1.684 36.740 38.460 -0.059 0.000 1.531 241 Y HN 0.831 nan 8.280 nan 0.000 0.640 242 G N 0.010 108.841 108.800 0.052 0.000 2.321 242 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.287 242 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.287 242 G C 0.221 175.181 174.900 0.100 0.000 1.018 242 G CA 0.564 45.708 45.100 0.073 0.000 0.855 242 G HN 0.556 nan 8.290 nan 0.000 0.507 243 T N 1.307 115.911 114.554 0.085 0.000 2.834 243 T HA 0.483 4.833 4.350 -0.000 0.000 0.298 243 T C 0.426 175.191 174.700 0.108 0.000 0.966 243 T CA 0.989 63.136 62.100 0.078 0.000 1.141 243 T CB 0.946 69.844 68.868 0.049 0.000 0.905 243 T HN 0.343 nan 8.240 nan 0.000 0.535 244 T N 5.229 119.889 114.554 0.177 0.000 3.050 244 T HA 0.445 4.795 4.350 -0.000 0.000 0.310 244 T C -0.563 174.254 174.700 0.194 0.000 0.978 244 T CA -0.996 61.213 62.100 0.182 0.000 1.013 244 T CB 0.820 69.832 68.868 0.240 0.000 1.000 244 T HN 0.420 nan 8.240 nan 0.000 0.447 245 N N 1.973 120.763 118.700 0.151 0.000 2.312 245 N HA 0.755 5.494 4.740 -0.000 0.000 0.296 245 N C -1.509 174.113 175.510 0.188 0.000 1.193 245 N CA -0.682 52.511 53.050 0.239 0.000 0.773 245 N CB 2.358 40.973 38.487 0.214 0.000 1.435 245 N HN 0.608 nan 8.380 nan 0.000 0.484 246 D N 0.248 120.762 120.400 0.190 0.000 2.886 246 D HA 0.463 5.103 4.640 -0.000 0.000 0.216 246 D C -1.232 175.105 176.300 0.062 0.000 1.256 246 D CA -0.485 53.581 54.000 0.110 0.000 0.844 246 D CB 1.460 42.298 40.800 0.063 0.000 1.669 246 D HN 0.492 nan 8.370 nan 0.000 0.513 247 I N -0.246 120.361 120.570 0.060 0.000 2.545 247 I HA 0.984 5.154 4.170 -0.000 0.000 0.292 247 I C -1.164 174.962 176.117 0.014 0.000 1.040 247 I CA -0.901 60.401 61.300 0.002 0.000 1.068 247 I CB 2.077 40.091 38.000 0.023 0.000 1.251 247 I HN 0.414 nan 8.210 nan 0.000 0.424 248 A N 5.118 127.924 122.820 -0.023 0.000 2.486 248 A HA 0.790 5.110 4.320 -0.000 0.000 0.300 248 A C -1.228 176.302 177.584 -0.090 0.000 1.048 248 A CA -0.623 51.404 52.037 -0.017 0.000 0.696 248 A CB 1.981 20.982 19.000 0.002 0.000 1.278 248 A HN 0.566 nan 8.150 nan 0.000 0.405 249 V N 2.436 122.278 119.914 -0.119 0.000 2.435 249 V HA 0.542 4.662 4.120 -0.000 0.000 0.290 249 V C -0.397 175.427 176.094 -0.450 0.000 1.030 249 V CA -0.192 61.881 62.300 -0.379 0.000 0.881 249 V CB 1.240 32.746 31.823 -0.529 0.000 0.983 249 V HN 0.686 nan 8.190 nan 0.000 0.445 250 I N 3.662 123.890 120.570 -0.570 0.000 2.466 250 I HA 0.395 4.564 4.170 -0.000 0.000 0.289 250 I C -0.900 174.911 176.117 -0.510 0.000 1.026 250 I CA -0.294 60.820 61.300 -0.310 0.000 1.078 250 I CB 2.009 39.909 38.000 -0.167 0.000 1.249 250 I HN 0.534 nan 8.210 nan 0.000 0.429 251 W N 7.347 128.540 121.300 -0.178 0.000 2.322 251 W HA 0.353 5.014 4.660 0.001 0.000 0.321 251 W C -2.590 173.687 176.519 -0.403 0.000 0.991 251 W CA -1.547 55.656 57.345 -0.236 0.000 1.448 251 W CB 1.400 30.785 29.460 -0.124 0.000 1.239 251 W HN 0.164 nan 8.180 nan 0.000 0.399 255 N N 0.721 119.415 118.700 -0.011 0.000 2.466 255 N HA 0.141 4.881 4.740 -0.000 0.000 0.272 255 N C -0.611 174.589 175.510 -0.517 0.000 1.455 255 N CA 0.121 53.058 53.050 -0.188 0.000 0.875 255 N CB 1.209 39.587 38.487 -0.182 0.000 1.372 255 N HN 0.135 nan 8.380 nan 0.000 0.492 256 H N -0.345 118.681 119.070 -0.073 0.000 3.008 256 H HA 0.429 4.985 4.556 -0.000 0.000 0.354 256 H C -0.498 174.754 175.328 -0.128 0.000 1.252 256 H CA -0.739 55.257 56.048 -0.088 0.000 1.117 256 H CB 1.927 31.629 29.762 -0.100 0.000 1.857 256 H HN 0.059 nan 8.280 nan 0.000 0.547 257 A N 2.051 124.882 122.820 0.018 0.000 2.448 257 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 257 A C -2.207 175.263 177.584 -0.189 0.000 1.080 257 A CA -0.864 51.136 52.037 -0.063 0.000 0.779 257 A CB -0.559 18.414 19.000 -0.045 0.000 1.026 257 A HN 0.309 nan 8.150 nan 0.000 0.499 258 P HA 0.334 nan 4.420 nan 0.000 0.270 258 P C -0.916 176.120 177.300 -0.440 0.000 1.223 258 P CA 0.163 62.976 63.100 -0.478 0.000 0.785 258 P CB 0.359 31.672 31.700 -0.645 0.000 0.923 259 L N 0.909 121.828 121.223 -0.506 0.000 2.342 259 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 259 L C -0.462 176.191 176.870 -0.362 0.000 1.008 259 L CA -1.167 53.423 54.840 -0.416 0.000 0.818 259 L CB 1.927 43.706 42.059 -0.466 0.000 1.296 259 L HN 0.017 nan 8.230 nan 0.000 0.427 260 V N 3.258 123.014 119.914 -0.263 0.000 2.448 260 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 260 V C -0.685 175.315 176.094 -0.156 0.000 1.025 260 V CA -0.494 61.679 62.300 -0.211 0.000 0.859 260 V CB 2.027 33.745 31.823 -0.174 0.000 0.988 260 V HN 0.449 nan 8.190 nan 0.000 0.431 261 L N 6.498 127.641 121.223 -0.134 0.000 2.406 261 L HA 0.748 5.088 4.340 -0.000 0.000 0.272 261 L C -0.912 175.887 176.870 -0.119 0.000 0.980 261 L CA -0.125 54.651 54.840 -0.107 0.000 0.831 261 L CB 2.059 44.072 42.059 -0.076 0.000 1.253 261 L HN 0.409 nan 8.230 nan 0.000 0.406 262 V N 3.398 123.215 119.914 -0.163 0.000 2.448 262 V HA 0.693 4.812 4.120 -0.000 0.000 0.295 262 V C -0.207 175.712 176.094 -0.292 0.000 1.025 262 V CA -0.233 61.901 62.300 -0.276 0.000 0.859 262 V CB 1.982 33.563 31.823 -0.403 0.000 0.988 262 V HN 0.860 nan 8.190 nan 0.000 0.431 263 T N 1.909 116.313 114.554 -0.250 0.000 2.847 263 T HA 0.682 5.032 4.350 -0.000 0.000 0.291 263 T C -1.183 173.491 174.700 -0.042 0.000 0.998 263 T CA -0.602 61.408 62.100 -0.150 0.000 0.967 263 T CB 0.810 69.648 68.868 -0.050 0.000 0.954 263 T HN 0.274 nan 8.240 nan 0.000 0.441 264 Y N 2.441 122.602 120.300 -0.232 0.000 2.429 264 Y HA 0.795 5.344 4.550 -0.000 0.000 0.342 264 Y C -0.678 175.117 175.900 -0.175 0.000 1.004 264 Y CA -2.444 55.457 58.100 -0.333 0.000 1.075 264 Y CB 1.943 39.897 38.460 -0.844 0.000 1.214 264 Y HN 0.828 nan 8.280 nan 0.000 0.455 265 F N 1.411 121.394 119.950 0.054 0.000 2.588 265 F HA 0.604 5.131 4.527 -0.000 0.000 0.314 265 F C -0.889 175.033 175.800 0.204 0.000 1.134 265 F CA -0.351 57.736 58.000 0.144 0.000 0.961 265 F CB 2.020 41.076 39.000 0.093 0.000 1.239 265 F HN 0.417 nan 8.300 nan 0.000 0.448 266 T N 4.187 118.453 114.554 -0.480 0.000 2.843 266 T HA 0.597 4.947 4.350 -0.000 0.000 0.302 266 T C -1.521 172.843 174.700 -0.561 0.000 1.232 266 T CA -0.335 61.548 62.100 -0.362 0.000 1.009 266 T CB 1.880 70.719 68.868 -0.049 0.000 1.254 266 T HN 0.777 nan 8.240 nan 0.000 0.504 267 Q N 1.093 120.740 119.800 -0.255 0.000 2.496 267 Q HA 0.439 4.779 4.340 -0.000 0.000 0.286 267 Q C -2.013 174.014 176.000 0.045 0.000 1.103 267 Q CA -2.103 53.614 55.803 -0.143 0.000 0.813 267 Q CB 2.277 30.972 28.738 -0.072 0.000 1.444 267 Q HN 0.327 nan 8.270 nan 0.000 0.443 268 P HA -0.016 nan 4.420 nan 0.000 0.239 268 P C -0.555 176.875 177.300 0.217 0.000 1.188 268 P CA 0.569 63.736 63.100 0.113 0.000 0.794 268 P CB 0.432 32.160 31.700 0.047 0.000 0.937 269 E N 0.116 120.390 120.200 0.124 0.000 2.156 269 E HA 0.102 4.452 4.350 -0.000 0.000 0.279 269 E C 1.078 177.506 176.600 -0.286 0.000 0.965 269 E CA -0.513 55.880 56.400 -0.011 0.000 0.789 269 E CB 0.703 30.387 29.700 -0.027 0.000 1.098 269 E HN -0.125 nan 8.360 nan 0.000 0.397 270 Q N 3.615 123.001 119.800 -0.690 0.000 2.197 270 Q HA -0.205 4.135 4.340 -0.000 0.000 0.207 270 Q C 0.621 176.277 176.000 -0.573 0.000 0.984 270 Q CA 1.668 56.698 55.803 -1.290 0.000 0.869 270 Q CB 0.166 28.361 28.738 -0.906 0.000 0.906 270 Q HN 0.481 nan 8.270 nan 0.000 0.426 271 K N -0.348 119.870 120.400 -0.304 0.000 2.397 271 K HA 0.300 4.620 4.320 -0.000 0.000 0.202 271 K C -0.398 176.145 176.600 -0.095 0.000 1.022 271 K CA -0.006 56.182 56.287 -0.164 0.000 1.141 271 K CB 0.707 33.137 32.500 -0.116 0.000 0.857 271 K HN 0.234 nan 8.250 nan 0.000 0.514 272 A N 2.433 125.200 122.820 -0.088 0.000 2.555 272 A HA -0.067 4.253 4.320 -0.000 0.000 0.233 272 A C 0.128 177.716 177.584 0.007 0.000 1.060 272 A CA 0.036 52.062 52.037 -0.017 0.000 0.759 272 A CB -0.036 18.972 19.000 0.013 0.000 0.995 272 A HN 0.478 nan 8.150 nan 0.000 0.506 273 E N 2.061 122.282 120.200 0.034 0.000 2.366 273 E HA 0.196 4.546 4.350 -0.000 0.000 0.266 273 E C -0.499 176.149 176.600 0.080 0.000 1.051 273 E CA -0.495 55.930 56.400 0.042 0.000 0.884 273 E CB 0.258 29.982 29.700 0.039 0.000 1.006 273 E HN 0.638 nan 8.360 nan 0.000 0.417 274 N N 1.680 120.421 118.700 0.068 0.000 2.479 274 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 274 N C -0.553 175.016 175.510 0.097 0.000 1.232 274 N CA -0.195 52.915 53.050 0.099 0.000 0.920 274 N CB 0.602 39.126 38.487 0.062 0.000 1.105 274 N HN 0.334 nan 8.380 nan 0.000 0.444 275 R N 1.993 122.569 120.500 0.127 0.000 2.651 275 R HA 0.222 4.562 4.340 -0.000 0.000 0.282 275 R C -0.115 176.165 176.300 -0.033 0.000 1.565 275 R CA -0.427 55.692 56.100 0.031 0.000 1.661 275 R CB 0.013 30.302 30.300 -0.019 0.000 1.189 275 R HN 0.583 nan 8.270 nan 0.000 0.621 276 N N 1.538 120.232 118.700 -0.009 0.000 2.205 276 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 276 N C 1.123 176.601 175.510 -0.054 0.000 1.015 276 N CA 1.595 54.635 53.050 -0.018 0.000 0.862 276 N CB 0.240 38.725 38.487 -0.003 0.000 0.986 276 N HN 0.529 nan 8.380 nan 0.000 0.429 277 D N 0.742 121.102 120.400 -0.067 0.000 2.218 277 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 277 D C 1.762 177.983 176.300 -0.132 0.000 0.976 277 D CA 0.487 54.438 54.000 -0.082 0.000 0.853 277 D CB -0.274 40.484 40.800 -0.069 0.000 0.939 277 D HN 0.151 nan 8.370 nan 0.000 0.481 278 I N 1.061 121.504 120.570 -0.212 0.000 2.315 278 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 278 I C 2.653 178.632 176.117 -0.230 0.000 1.117 278 I CA 0.531 61.639 61.300 -0.321 0.000 1.404 278 I CB -0.699 36.871 38.000 -0.716 0.000 1.071 278 I HN 0.085 nan 8.210 nan 0.000 0.419 279 L N 0.549 121.675 121.223 -0.161 0.000 2.046 279 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 279 L C 2.855 179.684 176.870 -0.067 0.000 1.077 279 L CA 1.351 56.141 54.840 -0.083 0.000 0.747 279 L CB -0.897 41.145 42.059 -0.027 0.000 0.896 279 L HN 0.160 nan 8.230 nan 0.000 0.432 280 A N 0.409 123.190 122.820 -0.065 0.000 1.883 280 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 280 A C 2.574 180.119 177.584 -0.064 0.000 1.186 280 A CA 1.900 53.905 52.037 -0.053 0.000 0.624 280 A CB -0.724 18.246 19.000 -0.049 0.000 0.822 280 A HN 0.404 nan 8.150 nan 0.000 0.444 281 A N -0.229 122.539 122.820 -0.087 0.000 1.902 281 A HA 0.143 4.462 4.320 -0.000 0.000 0.217 281 A C 2.508 180.038 177.584 -0.090 0.000 1.181 281 A CA 2.194 54.175 52.037 -0.094 0.000 0.623 281 A CB -1.015 17.917 19.000 -0.113 0.000 0.818 281 A HN 1.093 nan 8.150 nan 0.000 0.443 282 A N -0.258 122.504 122.820 -0.095 0.000 1.930 282 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 282 A C 2.480 180.036 177.584 -0.046 0.000 1.175 282 A CA 1.952 53.939 52.037 -0.083 0.000 0.627 282 A CB -0.932 18.016 19.000 -0.086 0.000 0.815 282 A HN 1.040 nan 8.150 nan 0.000 0.443 283 A N -0.199 122.601 122.820 -0.033 0.000 1.933 283 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 283 A C 2.105 179.699 177.584 0.016 0.000 1.175 283 A CA 2.004 54.041 52.037 -0.001 0.000 0.628 283 A CB -0.425 18.576 19.000 0.001 0.000 0.814 283 A HN 0.550 nan 8.150 nan 0.000 0.444 284 K N -0.208 120.183 120.400 -0.015 0.000 2.057 284 K HA -0.081 4.238 4.320 -0.000 0.000 0.207 284 K C 1.779 178.381 176.600 0.004 0.000 1.049 284 K CA 1.563 57.840 56.287 -0.015 0.000 0.931 284 K CB -0.324 32.141 32.500 -0.058 0.000 0.714 284 K HN 0.512 nan 8.250 nan 0.000 0.440 285 I N 0.867 121.419 120.570 -0.030 0.000 2.142 285 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 285 I C 2.213 178.361 176.117 0.051 0.000 1.078 285 I CA 1.454 62.736 61.300 -0.031 0.000 1.343 285 I CB -0.345 37.615 38.000 -0.067 0.000 1.046 285 I HN 0.135 nan 8.210 nan 0.000 0.405 286 V N -1.843 118.110 119.914 0.064 0.000 3.041 286 V HA -0.076 4.043 4.120 -0.000 0.000 0.260 286 V C 2.022 178.263 176.094 0.246 0.000 1.105 286 V CA 1.671 64.042 62.300 0.119 0.000 1.125 286 V CB -1.281 30.592 31.823 0.083 0.000 0.730 286 V HN 0.584 nan 8.190 nan 0.000 0.479 287 T N -3.376 111.337 114.554 0.265 0.000 3.086 287 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 287 T C 0.673 175.622 174.700 0.416 0.000 1.074 287 T CA 0.050 62.433 62.100 0.472 0.000 0.988 287 T CB -0.824 68.276 68.868 0.387 0.000 0.988 287 T HN 0.563 nan 8.240 nan 0.000 0.530 288 H N 1.193 120.333 119.070 0.116 0.000 3.215 288 H HA 0.481 5.037 4.556 -0.000 0.000 0.253 288 H C 1.286 176.559 175.328 -0.090 0.000 1.102 288 H CA 0.881 56.937 56.048 0.012 0.000 1.482 288 H CB -0.502 29.249 29.762 -0.018 0.000 1.542 288 H HN 0.474 nan 8.280 nan 0.000 0.498 289 G N 3.267 111.871 108.800 -0.326 0.000 2.902 289 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 289 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 289 G C -0.419 174.055 174.900 -0.711 0.000 0.976 289 G CA -0.253 44.530 45.100 -0.528 0.000 0.794 289 G HN 0.441 nan 8.290 nan 0.000 0.557 290 F N 0.000 119.939 119.950 -0.018 0.000 2.286 290 F HA 0.000 4.527 4.527 0.000 0.000 0.279 290 F CA 0.000 58.009 58.000 0.016 0.000 1.383 290 F CB 0.000 39.066 39.000 0.110 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574