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 1om7_1_A DATA FIRST_RESID 3 DATA SEQUENCE GTSSAFTQID NFSHFYDRGD HLVNGKPSFT VDQVADQLTR SGASWHDXXN DATA SEQUENCE DGVINLTYTF LTAPPVGYAS RGLGTFSQFS ALQKEQAKLS LESWADVAKV DATA SEQUENCE TFTEGPAARG DDGHMTFANF SASNGGAAFA YLPNSSRKGE SWYLINKDYQ DATA SEQUENCE VNKTPGEGNY GRQTLTHEIG HTLGLSHPGD XXXXXXNPTY RDAVYAEDTR DATA SEQUENCE AYSVMSYWSE KNTGQVFTKT GEGAYASAPL LDDIAAVQKL YGANLETRAD DATA SEQUENCE DTVYGFNSTA DRDFYSATSS TDKLIFSVWD GGGNDTLDFS GFSQNQKINL DATA SEQUENCE TAGSFSDVGG MTGNVSIAQG VTIENAIGGS GNDLLIGNDA ANVLKGGAGN DATA SEQUENCE DIIYGGGGAD VLWGGTGSDT FVFGAVSDST PKAADIIKDF QSGFDKIDLT DATA SEQUENCE AITKLGGLNF VDAFTGHAGD AIVSYHQASN AGSLQVDFSG QGVADFLVTT DATA SEQUENCE VGQVATYDIV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.912 174.900 0.020 0.000 0.946 3 G CA 0.000 45.113 45.100 0.022 0.000 0.502 4 T N -1.992 112.594 114.554 0.053 0.000 2.841 4 T HA 0.836 5.185 4.350 -0.002 0.000 0.276 4 T C 0.854 175.622 174.700 0.115 0.000 1.003 4 T CA 0.231 62.369 62.100 0.063 0.000 0.995 4 T CB 1.267 70.206 68.868 0.119 0.000 1.260 4 T HN 1.720 nan 8.240 nan 0.000 0.581 5 S N -0.547 115.247 115.700 0.157 0.000 2.693 5 S HA 0.589 5.058 4.470 -0.002 0.000 0.276 5 S C 1.930 176.629 174.600 0.165 0.000 1.192 5 S CA -0.142 58.147 58.200 0.148 0.000 0.994 5 S CB 0.360 63.649 63.200 0.150 0.000 1.012 5 S HN 1.232 nan 8.310 nan 0.000 0.550 6 S N 1.071 116.840 115.700 0.115 0.000 2.370 6 S HA 0.049 4.518 4.470 -0.002 0.000 0.226 6 S C 2.103 176.756 174.600 0.090 0.000 1.033 6 S CA 1.823 60.075 58.200 0.087 0.000 1.011 6 S CB -1.413 nan 63.200 nan 0.000 0.852 6 S HN 1.259 nan 8.310 nan 0.000 0.457 7 A N 0.703 123.592 122.820 0.114 0.000 1.859 7 A HA -0.038 4.281 4.320 -0.002 0.000 0.217 7 A C 2.055 179.717 177.584 0.131 0.000 1.198 7 A CA 2.014 54.119 52.037 0.114 0.000 0.629 7 A CB -1.032 18.055 19.000 0.145 0.000 0.830 7 A HN 0.708 nan 8.150 nan 0.000 0.446 8 F N 1.262 121.267 119.950 0.091 0.000 2.069 8 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 8 F C 2.554 178.392 175.800 0.064 0.000 1.113 8 F CA 2.437 60.498 58.000 0.102 0.000 1.214 8 F CB -0.941 38.126 39.000 0.112 0.000 0.978 8 F HN 0.230 nan 8.300 nan 0.000 0.474 9 T N 0.230 114.757 114.554 -0.044 0.000 2.685 9 T HA -0.311 4.038 4.350 -0.002 0.000 0.268 9 T C 1.890 176.485 174.700 -0.175 0.000 1.034 9 T CA 1.982 64.010 62.100 -0.121 0.000 1.149 9 T CB -0.428 68.457 68.868 0.028 0.000 0.860 9 T HN 0.426 nan 8.240 nan 0.000 0.449 10 Q N -0.403 119.335 119.800 -0.104 0.000 2.135 10 Q HA -0.081 4.258 4.340 -0.002 0.000 0.204 10 Q C 2.267 178.212 176.000 -0.093 0.000 0.981 10 Q CA 1.012 56.767 55.803 -0.079 0.000 0.856 10 Q CB -0.127 28.578 28.738 -0.055 0.000 0.902 10 Q HN 0.439 nan 8.270 nan 0.000 0.425 11 I N 0.418 120.869 120.570 -0.197 0.000 2.162 11 I HA -0.211 3.958 4.170 -0.002 0.000 0.238 11 I C 1.896 177.833 176.117 -0.301 0.000 1.076 11 I CA 1.352 62.517 61.300 -0.224 0.000 1.353 11 I CB -1.038 36.782 38.000 -0.299 0.000 1.063 11 I HN 0.193 nan 8.210 nan 0.000 0.408 12 D N 1.117 121.159 120.400 -0.597 0.000 2.104 12 D HA -0.239 4.399 4.640 -0.002 0.000 0.194 12 D C 2.053 178.296 176.300 -0.096 0.000 0.994 12 D CA 1.355 55.109 54.000 -0.409 0.000 0.830 12 D CB -0.209 40.256 40.800 -0.558 0.000 0.959 12 D HN 0.216 nan 8.370 nan 0.000 0.452 13 N N -0.659 117.985 118.700 -0.094 0.000 2.104 13 N HA -0.212 4.527 4.740 -0.002 0.000 0.190 13 N C 1.839 177.433 175.510 0.139 0.000 1.024 13 N CA 0.821 53.891 53.050 0.032 0.000 0.853 13 N CB -0.365 38.137 38.487 0.025 0.000 1.008 13 N HN 0.230 nan 8.380 nan 0.000 0.424 14 F N 1.974 121.909 119.950 -0.025 0.000 2.407 14 F HA 0.042 4.568 4.527 -0.002 0.000 0.299 14 F C 2.248 178.094 175.800 0.077 0.000 1.097 14 F CA 1.109 59.106 58.000 -0.004 0.000 1.422 14 F CB -0.356 38.605 39.000 -0.065 0.000 1.067 14 F HN 0.047 nan 8.300 nan 0.000 0.539 15 S N -2.238 113.390 115.700 -0.120 0.000 2.593 15 S HA 0.038 4.507 4.470 -0.002 0.000 0.217 15 S C 1.260 175.715 174.600 -0.242 0.000 0.966 15 S CA 0.277 58.355 58.200 -0.205 0.000 0.914 15 S CB -0.665 62.463 63.200 -0.120 0.000 0.776 15 S HN 0.551 nan 8.310 nan 0.000 0.523 16 H N -1.389 117.615 119.070 -0.109 0.000 3.457 16 H HA 0.279 4.834 4.556 -0.002 0.000 0.255 16 H C 0.840 176.123 175.328 -0.075 0.000 1.082 16 H CA -0.258 55.754 56.048 -0.060 0.000 1.189 16 H CB -0.010 29.722 29.762 -0.050 0.000 1.511 16 H HN 0.475 nan 8.280 nan 0.000 0.527 17 F N 1.041 120.874 119.950 -0.194 0.000 2.236 17 F HA -0.271 4.255 4.527 -0.002 0.000 0.302 17 F C 0.943 176.461 175.800 -0.470 0.000 1.073 17 F CA 1.546 59.322 58.000 -0.373 0.000 1.336 17 F CB 0.141 38.812 39.000 -0.547 0.000 1.040 17 F HN 0.056 nan 8.300 nan 0.000 0.507 18 Y N -0.573 119.733 120.300 0.009 0.000 2.481 18 Y HA 0.179 4.728 4.550 -0.002 0.000 0.247 18 Y C 0.260 176.223 175.900 0.104 0.000 1.151 18 Y CA -1.223 56.895 58.100 0.032 0.000 1.238 18 Y CB -0.669 37.885 38.460 0.157 0.000 1.179 18 Y HN -0.231 nan 8.280 nan 0.000 0.524 19 D N 2.102 122.591 120.400 0.150 0.000 2.571 19 D HA -0.016 4.623 4.640 -0.002 0.000 0.231 19 D C 0.259 176.721 176.300 0.269 0.000 1.133 19 D CA 0.833 54.927 54.000 0.157 0.000 0.862 19 D CB 0.617 41.459 40.800 0.071 0.000 1.179 19 D HN 0.274 nan 8.370 nan 0.000 0.474 20 R N 0.458 121.109 120.500 0.252 0.000 2.832 20 R HA 0.732 5.071 4.340 -0.002 0.000 0.271 20 R C 0.268 176.667 176.300 0.164 0.000 0.996 20 R CA -0.985 55.247 56.100 0.220 0.000 0.977 20 R CB 2.086 32.505 30.300 0.197 0.000 1.168 20 R HN 0.572 nan 8.270 nan 0.000 0.482 21 G N 1.051 109.875 108.800 0.041 0.000 2.719 21 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.686 21 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.686 21 G C -0.605 174.344 174.900 0.083 0.000 1.201 21 G CA -0.432 44.697 45.100 0.048 0.000 0.768 21 G HN 0.823 nan 8.290 nan 0.000 0.629 22 D N 0.871 121.307 120.400 0.060 0.000 2.686 22 D HA -0.204 4.435 4.640 -0.002 0.000 0.235 22 D C 0.601 177.008 176.300 0.180 0.000 1.160 22 D CA 2.373 56.434 54.000 0.101 0.000 0.645 22 D CB -1.300 39.564 40.800 0.108 0.000 1.039 22 D HN 1.600 nan 8.370 nan 0.000 0.423 23 H N -2.825 116.282 119.070 0.062 0.000 2.969 23 H HA 0.421 4.976 4.556 -0.002 0.000 0.304 23 H C -1.202 174.147 175.328 0.035 0.000 1.400 23 H CA -0.976 55.097 56.048 0.041 0.000 1.182 23 H CB 0.493 30.275 29.762 0.032 0.000 1.865 23 H HN -0.041 nan 8.280 nan 0.000 0.512 24 L N 1.825 123.137 121.223 0.149 0.000 2.307 24 L HA 0.563 4.902 4.340 -0.002 0.000 0.282 24 L C -0.377 176.563 176.870 0.116 0.000 1.051 24 L CA -1.202 53.674 54.840 0.059 0.000 0.804 24 L CB 1.716 43.800 42.059 0.041 0.000 1.197 24 L HN 0.316 nan 8.230 nan 0.000 0.431 25 V N 3.180 123.116 119.914 0.036 0.000 2.524 25 V HA 0.294 4.413 4.120 -0.002 0.000 0.297 25 V C -0.183 175.925 176.094 0.023 0.000 1.035 25 V CA -0.693 61.641 62.300 0.057 0.000 0.867 25 V CB 1.454 33.314 31.823 0.061 0.000 1.004 25 V HN 0.907 nan 8.190 nan 0.000 0.426 26 N N 3.842 122.560 118.700 0.031 0.000 2.747 26 N HA -0.213 4.526 4.740 -0.002 0.000 0.249 26 N C 1.251 176.748 175.510 -0.022 0.000 1.107 26 N CA 1.550 54.618 53.050 0.029 0.000 0.707 26 N CB -1.126 37.429 38.487 0.115 0.000 1.054 26 N HN 1.578 nan 8.380 nan 0.000 0.555 27 G N -1.113 107.673 108.800 -0.023 0.000 2.220 27 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.269 27 G HA3 -0.389 3.570 3.960 -0.002 0.000 0.269 27 G C 0.157 175.015 174.900 -0.070 0.000 0.977 27 G CA 1.225 46.301 45.100 -0.040 0.000 0.634 27 G HN 0.540 nan 8.290 nan 0.000 0.539 28 K N 1.580 121.919 120.400 -0.102 0.000 2.110 28 K HA 0.489 4.808 4.320 -0.002 0.000 0.263 28 K C -2.175 174.342 176.600 -0.138 0.000 0.975 28 K CA -2.018 54.179 56.287 -0.149 0.000 0.895 28 K CB 1.855 34.209 32.500 -0.243 0.000 1.060 28 K HN 0.037 nan 8.250 nan 0.000 0.448 29 P HA -0.054 nan 4.420 nan 0.000 0.269 29 P C -0.707 176.466 177.300 -0.212 0.000 1.209 29 P CA -0.155 62.874 63.100 -0.119 0.000 0.776 29 P CB 1.069 32.766 31.700 -0.005 0.000 0.876 30 S N 2.211 117.816 115.700 -0.158 0.000 2.499 30 S HA 0.510 4.979 4.470 -0.002 0.000 0.279 30 S C -0.894 173.804 174.600 0.163 0.000 1.219 30 S CA -0.531 57.571 58.200 -0.164 0.000 1.062 30 S CB -0.510 62.360 63.200 -0.550 0.000 0.978 30 S HN 0.150 nan 8.310 nan 0.000 0.489 31 F N 3.144 123.051 119.950 -0.072 0.000 2.458 31 F HA 0.364 4.890 4.527 -0.002 0.000 0.336 31 F C 1.184 176.937 175.800 -0.079 0.000 1.114 31 F CA -1.355 56.566 58.000 -0.131 0.000 0.987 31 F CB 1.427 40.221 39.000 -0.343 0.000 1.130 31 F HN 0.666 nan 8.300 nan 0.000 0.458 32 T N -0.664 113.944 114.554 0.089 0.000 2.813 32 T HA 0.260 4.609 4.350 -0.002 0.000 0.297 32 T C 1.415 176.149 174.700 0.057 0.000 1.036 32 T CA -0.714 61.428 62.100 0.070 0.000 1.044 32 T CB 0.953 69.837 68.868 0.028 0.000 0.993 32 T HN 0.289 nan 8.240 nan 0.000 0.535 33 V N 1.350 121.319 119.914 0.091 0.000 2.278 33 V HA -0.214 3.905 4.120 -0.002 0.000 0.251 33 V C 2.571 178.679 176.094 0.024 0.000 1.062 33 V CA 2.280 64.634 62.300 0.090 0.000 1.038 33 V CB -0.881 31.009 31.823 0.111 0.000 0.646 33 V HN 0.890 nan 8.190 nan 0.000 0.447 34 D N -0.355 120.042 120.400 -0.005 0.000 2.133 34 D HA -0.203 4.436 4.640 -0.002 0.000 0.195 34 D C 2.385 178.620 176.300 -0.109 0.000 0.997 34 D CA 1.451 55.426 54.000 -0.043 0.000 0.840 34 D CB -0.280 40.494 40.800 -0.042 0.000 0.947 34 D HN 0.586 nan 8.370 nan 0.000 0.452 35 Q N -0.011 119.681 119.800 -0.180 0.000 2.124 35 Q HA -0.076 4.263 4.340 -0.002 0.000 0.202 35 Q C 2.336 178.141 176.000 -0.324 0.000 0.977 35 Q CA 0.785 56.359 55.803 -0.382 0.000 0.850 35 Q CB 0.112 28.453 28.738 -0.661 0.000 0.901 35 Q HN 0.198 nan 8.270 nan 0.000 0.429 36 V N 0.791 120.606 119.914 -0.165 0.000 2.591 36 V HA -0.161 3.958 4.120 -0.002 0.000 0.249 36 V C 2.220 178.293 176.094 -0.035 0.000 1.053 36 V CA 1.482 63.714 62.300 -0.113 0.000 1.068 36 V CB -0.739 31.086 31.823 0.004 0.000 0.689 36 V HN 0.344 nan 8.190 nan 0.000 0.462 37 A N -0.093 122.713 122.820 -0.024 0.000 1.933 37 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 37 A C 1.975 179.538 177.584 -0.035 0.000 1.175 37 A CA 1.991 54.025 52.037 -0.006 0.000 0.628 37 A CB -0.498 18.498 19.000 -0.006 0.000 0.814 37 A HN 0.505 nan 8.150 nan 0.000 0.444 38 D N -1.045 119.309 120.400 -0.076 0.000 2.084 38 D HA -0.116 4.523 4.640 -0.002 0.000 0.196 38 D C 2.125 178.389 176.300 -0.061 0.000 0.985 38 D CA 1.597 55.546 54.000 -0.085 0.000 0.826 38 D CB -0.343 40.377 40.800 -0.133 0.000 0.978 38 D HN 0.439 nan 8.370 nan 0.000 0.456 39 Q N 0.555 120.313 119.800 -0.070 0.000 2.045 39 Q HA -0.084 4.255 4.340 -0.002 0.000 0.206 39 Q C 2.137 178.164 176.000 0.045 0.000 0.991 39 Q CA 1.312 57.114 55.803 -0.001 0.000 0.851 39 Q CB -0.542 28.191 28.738 -0.010 0.000 0.911 39 Q HN 0.304 nan 8.270 nan 0.000 0.418 40 L N -0.138 121.113 121.223 0.048 0.000 2.353 40 L HA -0.070 4.269 4.340 -0.002 0.000 0.220 40 L C 1.243 178.123 176.870 0.018 0.000 1.133 40 L CA 1.428 56.302 54.840 0.057 0.000 0.798 40 L CB -0.447 41.658 42.059 0.076 0.000 0.922 40 L HN 0.373 nan 8.230 nan 0.000 0.445 41 T N -3.857 110.693 114.554 -0.006 0.000 3.308 41 T HA 0.140 4.489 4.350 -0.002 0.000 0.270 41 T C 1.243 175.922 174.700 -0.034 0.000 0.992 41 T CA -0.706 61.372 62.100 -0.036 0.000 0.931 41 T CB -0.074 68.756 68.868 -0.063 0.000 1.142 41 T HN 0.368 nan 8.240 nan 0.000 0.525 42 R N 0.716 121.211 120.500 -0.008 0.000 2.313 42 R HA 0.096 4.435 4.340 -0.002 0.000 0.199 42 R C 1.699 177.996 176.300 -0.004 0.000 0.958 42 R CA 0.895 56.993 56.100 -0.004 0.000 1.047 42 R CB -0.452 29.860 30.300 0.020 0.000 0.955 42 R HN 0.466 nan 8.270 nan 0.000 0.481 43 S N -0.360 115.331 115.700 -0.014 0.000 2.478 43 S HA 0.153 4.622 4.470 -0.002 0.000 0.222 43 S C 1.616 176.195 174.600 -0.036 0.000 1.008 43 S CA 0.291 58.480 58.200 -0.019 0.000 0.928 43 S CB 0.164 63.348 63.200 -0.026 0.000 0.781 43 S HN 0.581 nan 8.310 nan 0.000 0.518 44 G N 1.085 109.855 108.800 -0.049 0.000 2.184 44 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.264 44 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.264 44 G C 0.209 175.072 174.900 -0.062 0.000 0.975 44 G CA 0.061 45.131 45.100 -0.049 0.000 0.642 44 G HN 1.347 nan 8.290 nan 0.000 0.536 45 A N 0.033 122.795 122.820 -0.096 0.000 2.328 45 A HA 0.875 5.194 4.320 -0.002 0.000 0.284 45 A C 0.580 178.038 177.584 -0.208 0.000 1.160 45 A CA 0.987 52.934 52.037 -0.149 0.000 0.818 45 A CB 0.784 19.678 19.000 -0.177 0.000 1.087 45 A HN 2.125 nan 8.150 nan 0.000 0.504 46 S N 1.168 116.708 115.700 -0.267 0.000 2.611 46 S HA 0.608 5.077 4.470 -0.002 0.000 0.268 46 S C -1.148 173.203 174.600 -0.415 0.000 1.156 46 S CA -0.891 57.148 58.200 -0.267 0.000 0.817 46 S CB 0.194 63.273 63.200 -0.201 0.000 1.122 46 S HN 0.693 nan 8.310 nan 0.000 0.466 47 W N 0.902 122.156 121.300 -0.077 0.000 2.251 47 W HA 0.549 5.208 4.660 -0.002 0.000 0.329 47 W C 0.805 177.202 176.519 -0.204 0.000 1.234 47 W CA -0.104 57.128 57.345 -0.189 0.000 1.228 47 W CB 0.505 29.920 29.460 -0.075 0.000 1.135 47 W HN 0.727 nan 8.180 nan 0.000 0.576 48 H N 0.383 119.647 119.070 0.324 0.000 2.570 48 H HA 0.362 4.917 4.556 -0.002 0.000 0.342 48 H C -0.480 174.936 175.328 0.146 0.000 1.245 48 H CA -0.772 55.389 56.048 0.188 0.000 1.318 48 H CB 1.522 31.354 29.762 0.116 0.000 1.694 48 H HN 0.264 nan 8.280 nan 0.000 0.592 53 D N -0.301 120.112 120.400 0.022 0.000 2.358 53 D HA 0.468 5.106 4.640 -0.002 0.000 0.241 53 D C 1.866 178.179 176.300 0.022 0.000 1.094 53 D CA 0.891 54.901 54.000 0.017 0.000 0.907 53 D CB -1.068 39.736 40.800 0.007 0.000 0.893 53 D HN 1.997 nan 8.370 nan 0.000 0.528 54 G N -1.148 107.672 108.800 0.032 0.000 2.212 54 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.267 54 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.267 54 G C 0.417 175.342 174.900 0.043 0.000 1.002 54 G CA 0.787 45.912 45.100 0.042 0.000 0.729 54 G HN 1.255 nan 8.290 nan 0.000 0.517 55 V N 0.419 120.349 119.914 0.026 0.000 3.120 55 V HA 0.549 4.668 4.120 -0.002 0.000 0.303 55 V C -0.369 175.701 176.094 -0.039 0.000 1.238 55 V CA -1.250 61.048 62.300 -0.002 0.000 1.008 55 V CB 2.179 33.989 31.823 -0.022 0.000 1.064 55 V HN 0.129 nan 8.190 nan 0.000 0.434 56 I N 2.729 123.231 120.570 -0.114 0.000 2.321 56 I HA 0.420 4.589 4.170 -0.002 0.000 0.291 56 I C -0.252 175.674 176.117 -0.319 0.000 0.998 56 I CA -0.271 60.900 61.300 -0.215 0.000 1.227 56 I CB 1.203 38.993 38.000 -0.351 0.000 1.368 56 I HN 0.709 nan 8.210 nan 0.000 0.466 57 N N 7.062 125.595 118.700 -0.278 0.000 2.626 57 N HA 0.469 5.208 4.740 -0.002 0.000 0.242 57 N C -0.773 174.535 175.510 -0.336 0.000 1.005 57 N CA -0.392 52.489 53.050 -0.281 0.000 0.905 57 N CB 1.351 39.742 38.487 -0.160 0.000 1.128 57 N HN 0.410 nan 8.380 nan 0.000 0.512 58 L N 1.141 122.075 121.223 -0.483 0.000 2.360 58 L HA 0.593 4.932 4.340 -0.002 0.000 0.271 58 L C 0.645 177.411 176.870 -0.174 0.000 1.057 58 L CA -0.676 53.885 54.840 -0.465 0.000 0.803 58 L CB 1.298 42.922 42.059 -0.725 0.000 1.207 58 L HN 0.429 nan 8.230 nan 0.000 0.445 59 T N -1.523 112.992 114.554 -0.065 0.000 2.924 59 T HA 0.709 5.058 4.350 -0.002 0.000 0.291 59 T C -0.882 173.862 174.700 0.072 0.000 1.045 59 T CA -0.693 61.447 62.100 0.067 0.000 1.015 59 T CB 1.836 70.772 68.868 0.113 0.000 1.103 59 T HN 0.500 nan 8.240 nan 0.000 0.496 60 Y N -1.747 118.479 120.300 -0.124 0.000 2.588 60 Y HA 0.820 5.369 4.550 -0.002 0.000 0.343 60 Y C -1.049 174.680 175.900 -0.285 0.000 1.065 60 Y CA -1.288 56.598 58.100 -0.358 0.000 1.038 60 Y CB 1.274 39.627 38.460 -0.178 0.000 1.297 60 Y HN 0.734 nan 8.280 nan 0.000 0.467 61 T N 2.768 117.158 114.554 -0.274 0.000 3.011 61 T HA 0.421 4.770 4.350 -0.002 0.000 0.303 61 T C -1.385 173.227 174.700 -0.148 0.000 0.997 61 T CA -0.554 61.448 62.100 -0.164 0.000 1.007 61 T CB 0.370 69.271 68.868 0.055 0.000 1.017 61 T HN 0.454 nan 8.240 nan 0.000 0.443 62 F N 3.100 123.093 119.950 0.071 0.000 2.466 62 F HA 0.287 4.813 4.527 -0.002 0.000 0.363 62 F C 0.949 176.763 175.800 0.023 0.000 1.109 62 F CA -1.010 56.977 58.000 -0.021 0.000 1.161 62 F CB -0.040 38.945 39.000 -0.025 0.000 1.117 62 F HN 0.311 nan 8.300 nan 0.000 0.539 63 L N 3.926 125.237 121.223 0.146 0.000 2.559 63 L HA -0.027 4.312 4.340 -0.002 0.000 0.274 63 L C 1.486 178.575 176.870 0.364 0.000 1.205 63 L CA 0.051 55.035 54.840 0.240 0.000 0.907 63 L CB 0.356 42.592 42.059 0.295 0.000 1.153 63 L HN 0.795 nan 8.230 nan 0.000 0.490 64 T N -0.175 114.550 114.554 0.286 0.000 2.852 64 T HA 0.196 4.545 4.350 -0.002 0.000 0.256 64 T C 0.689 175.596 174.700 0.346 0.000 1.038 64 T CA 0.447 62.709 62.100 0.270 0.000 1.141 64 T CB 0.242 69.205 68.868 0.157 0.000 0.869 64 T HN 0.608 nan 8.240 nan 0.000 0.439 65 A N 2.365 125.259 122.820 0.123 0.000 2.384 65 A HA 0.749 5.068 4.320 -0.002 0.000 0.312 65 A C -2.798 174.284 177.584 -0.837 0.000 1.113 65 A CA -2.369 49.534 52.037 -0.222 0.000 0.779 65 A CB 0.928 19.854 19.000 -0.123 0.000 1.307 65 A HN 0.233 nan 8.150 nan 0.000 0.436 66 P HA 0.212 nan 4.420 nan 0.000 0.268 66 P C -2.484 174.584 177.300 -0.386 0.000 1.204 66 P CA -0.446 61.863 63.100 -1.319 0.000 0.768 66 P CB -0.015 31.012 31.700 -1.120 0.000 0.842 67 P HA 0.080 nan 4.420 nan 0.000 0.274 67 P C -0.278 177.078 177.300 0.094 0.000 1.256 67 P CA -0.304 62.839 63.100 0.071 0.000 0.795 67 P CB 0.496 32.321 31.700 0.209 0.000 1.038 68 V N 0.456 120.411 119.914 0.068 0.000 2.617 68 V HA 0.214 4.333 4.120 -0.002 0.000 0.304 68 V C 1.768 177.903 176.094 0.068 0.000 1.040 68 V CA 1.575 63.908 62.300 0.055 0.000 1.149 68 V CB -0.701 31.143 31.823 0.035 0.000 0.914 68 V HN 1.098 nan 8.190 nan 0.000 0.487 69 G N 3.572 112.407 108.800 0.058 0.000 2.143 69 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.248 69 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.248 69 G C 0.480 175.393 174.900 0.021 0.000 0.991 69 G CA 0.753 45.869 45.100 0.027 0.000 0.689 69 G HN 1.072 nan 8.290 nan 0.000 0.522 70 Y N 0.778 121.065 120.300 -0.021 0.000 2.165 70 Y HA 0.026 4.575 4.550 -0.002 0.000 0.286 70 Y C 2.770 178.648 175.900 -0.037 0.000 1.155 70 Y CA 2.571 60.654 58.100 -0.028 0.000 1.164 70 Y CB -0.415 38.049 38.460 0.008 0.000 0.978 70 Y HN 0.494 nan 8.280 nan 0.000 0.513 71 A N -0.155 122.616 122.820 -0.083 0.000 1.978 71 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 71 A C 2.321 179.786 177.584 -0.199 0.000 1.170 71 A CA 1.984 53.940 52.037 -0.134 0.000 0.636 71 A CB -1.341 17.671 19.000 0.021 0.000 0.810 71 A HN 0.624 nan 8.150 nan 0.000 0.448 72 S N -0.598 115.001 115.700 -0.168 0.000 2.603 72 S HA -0.032 4.436 4.470 -0.002 0.000 0.229 72 S C 1.557 176.033 174.600 -0.206 0.000 0.972 72 S CA 0.634 58.745 58.200 -0.150 0.000 0.935 72 S CB -0.380 62.759 63.200 -0.102 0.000 0.769 72 S HN 0.658 nan 8.310 nan 0.000 0.536 73 R N 0.499 120.804 120.500 -0.325 0.000 2.246 73 R HA 0.239 4.578 4.340 -0.002 0.000 0.199 73 R C 1.548 177.646 176.300 -0.336 0.000 0.984 73 R CA 0.414 56.292 56.100 -0.369 0.000 1.015 73 R CB -0.479 29.497 30.300 -0.540 0.000 0.930 73 R HN 0.536 nan 8.270 nan 0.000 0.475 74 G N 1.648 110.275 108.800 -0.289 0.000 2.198 74 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.257 74 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.257 74 G C 0.442 175.253 174.900 -0.149 0.000 1.042 74 G CA 0.061 45.052 45.100 -0.182 0.000 0.791 74 G HN 0.282 nan 8.290 nan 0.000 0.502 75 L N -0.454 120.643 121.223 -0.209 0.000 2.607 75 L HA 0.450 4.789 4.340 -0.002 0.000 0.228 75 L C 2.024 179.071 176.870 0.294 0.000 1.123 75 L CA 0.470 55.305 54.840 -0.008 0.000 0.890 75 L CB -0.250 41.652 42.059 -0.262 0.000 1.103 75 L HN 1.027 nan 8.230 nan 0.000 0.468 76 G N 0.467 109.369 108.800 0.170 0.000 2.509 76 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.259 76 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.259 76 G C 0.023 175.175 174.900 0.419 0.000 1.169 76 G CA -0.136 45.118 45.100 0.256 0.000 0.953 76 G HN 0.081 nan 8.290 nan 0.000 0.563 77 T N 1.790 116.567 114.554 0.373 0.000 2.738 77 T HA 0.433 4.782 4.350 -0.002 0.000 0.293 77 T C 0.138 175.096 174.700 0.430 0.000 0.913 77 T CA 0.349 62.675 62.100 0.376 0.000 1.103 77 T CB 0.296 69.309 68.868 0.240 0.000 0.880 77 T HN 0.712 nan 8.240 nan 0.000 0.526 78 F N 4.548 124.669 119.950 0.285 0.000 2.538 78 F HA 0.352 4.878 4.527 -0.002 0.000 0.371 78 F C 0.392 176.284 175.800 0.153 0.000 1.087 78 F CA -0.288 57.808 58.000 0.160 0.000 1.250 78 F CB 0.347 39.146 39.000 -0.335 0.000 1.110 78 F HN 0.490 nan 8.300 nan 0.000 0.570 79 S N 5.378 120.747 115.700 -0.551 0.000 2.536 79 S HA 0.349 4.818 4.470 -0.002 0.000 0.287 79 S C -0.891 173.385 174.600 -0.540 0.000 1.101 79 S CA -1.076 56.910 58.200 -0.356 0.000 0.950 79 S CB 1.773 64.923 63.200 -0.083 0.000 1.056 79 S HN 0.856 nan 8.310 nan 0.000 0.481 80 Q N 0.497 120.161 119.800 -0.226 0.000 2.368 80 Q HA 0.377 4.716 4.340 -0.002 0.000 0.237 80 Q C -1.250 174.818 176.000 0.114 0.000 0.987 80 Q CA -0.534 55.251 55.803 -0.029 0.000 0.896 80 Q CB 0.401 29.192 28.738 0.088 0.000 1.241 80 Q HN 0.628 nan 8.270 nan 0.000 0.485 81 F N 1.590 121.494 119.950 -0.077 0.000 2.495 81 F HA 0.068 4.594 4.527 -0.002 0.000 0.365 81 F C 0.751 176.427 175.800 -0.208 0.000 1.090 81 F CA -0.178 57.737 58.000 -0.142 0.000 1.235 81 F CB 0.830 39.740 39.000 -0.149 0.000 1.119 81 F HN 0.548 nan 8.300 nan 0.000 0.562 82 S N 2.805 118.389 115.700 -0.194 0.000 2.617 82 S HA 0.455 4.924 4.470 -0.002 0.000 0.259 82 S C 1.147 175.603 174.600 -0.239 0.000 1.301 82 S CA -0.335 57.749 58.200 -0.193 0.000 0.984 82 S CB 1.016 64.091 63.200 -0.210 0.000 0.954 82 S HN 0.761 nan 8.310 nan 0.000 0.572 83 A N 0.378 123.083 122.820 -0.192 0.000 1.930 83 A HA -0.000 4.318 4.320 -0.002 0.000 0.217 83 A C 2.026 179.484 177.584 -0.210 0.000 1.175 83 A CA 1.419 53.339 52.037 -0.195 0.000 0.627 83 A CB -1.000 17.921 19.000 -0.133 0.000 0.815 83 A HN 0.881 nan 8.150 nan 0.000 0.443 84 L N 0.014 121.115 121.223 -0.203 0.000 2.017 84 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 84 L C 2.357 179.073 176.870 -0.257 0.000 1.073 84 L CA 2.357 57.078 54.840 -0.198 0.000 0.745 84 L CB -1.139 40.811 42.059 -0.182 0.000 0.894 84 L HN 0.517 nan 8.230 nan 0.000 0.432 85 Q N -0.527 119.050 119.800 -0.373 0.000 2.050 85 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 85 Q C 2.253 178.050 176.000 -0.338 0.000 0.980 85 Q CA 1.922 57.410 55.803 -0.525 0.000 0.840 85 Q CB -0.155 27.924 28.738 -1.099 0.000 0.898 85 Q HN 0.534 nan 8.270 nan 0.000 0.424 86 K N 0.733 120.916 120.400 -0.362 0.000 2.032 86 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 86 K C 2.095 178.566 176.600 -0.216 0.000 1.048 86 K CA 1.431 57.402 56.287 -0.527 0.000 0.927 86 K CB -0.128 31.821 32.500 -0.918 0.000 0.712 86 K HN 0.252 nan 8.250 nan 0.000 0.441 87 E N 0.691 120.777 120.200 -0.190 0.000 2.077 87 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 87 E C 1.966 178.512 176.600 -0.090 0.000 0.989 87 E CA 1.097 57.432 56.400 -0.108 0.000 0.800 87 E CB 0.222 29.857 29.700 -0.108 0.000 0.746 87 E HN 0.255 nan 8.360 nan 0.000 0.452 88 Q N -0.177 119.548 119.800 -0.124 0.000 2.187 88 Q HA -0.029 4.310 4.340 -0.002 0.000 0.199 88 Q C 2.098 178.036 176.000 -0.103 0.000 0.957 88 Q CA 1.042 56.781 55.803 -0.108 0.000 0.857 88 Q CB -0.128 28.528 28.738 -0.136 0.000 0.929 88 Q HN 0.346 nan 8.270 nan 0.000 0.453 89 A N 1.698 124.445 122.820 -0.123 0.000 1.883 89 A HA -0.213 4.106 4.320 -0.002 0.000 0.217 89 A C 2.088 179.557 177.584 -0.191 0.000 1.186 89 A CA 1.650 53.576 52.037 -0.184 0.000 0.624 89 A CB -0.359 18.485 19.000 -0.260 0.000 0.822 89 A HN 0.249 nan 8.150 nan 0.000 0.444 90 K N -0.433 119.915 120.400 -0.088 0.000 2.097 90 K HA -0.044 4.275 4.320 -0.002 0.000 0.206 90 K C 1.799 178.376 176.600 -0.037 0.000 1.049 90 K CA 1.320 57.581 56.287 -0.043 0.000 0.933 90 K CB -0.351 32.191 32.500 0.070 0.000 0.717 90 K HN 0.491 nan 8.250 nan 0.000 0.442 91 L N 0.212 121.419 121.223 -0.027 0.000 2.109 91 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 91 L C 2.390 179.267 176.870 0.011 0.000 1.086 91 L CA 0.861 55.707 54.840 0.010 0.000 0.760 91 L CB -0.338 41.730 42.059 0.015 0.000 0.910 91 L HN 0.092 nan 8.230 nan 0.000 0.437 92 S N 0.245 115.923 115.700 -0.038 0.000 2.356 92 S HA -0.129 4.340 4.470 -0.002 0.000 0.223 92 S C 1.984 176.562 174.600 -0.036 0.000 1.032 92 S CA 1.215 59.390 58.200 -0.042 0.000 1.005 92 S CB -0.291 62.904 63.200 -0.008 0.000 0.867 92 S HN 0.229 nan 8.310 nan 0.000 0.449 93 L N 1.334 122.447 121.223 -0.184 0.000 1.971 93 L HA -0.220 4.118 4.340 -0.002 0.000 0.215 93 L C 2.663 179.458 176.870 -0.124 0.000 1.072 93 L CA 1.926 56.460 54.840 -0.510 0.000 0.758 93 L CB -0.693 40.917 42.059 -0.750 0.000 0.889 93 L HN 0.394 nan 8.230 nan 0.000 0.433 94 E N 0.395 120.604 120.200 0.016 0.000 2.065 94 E HA -0.309 4.040 4.350 -0.002 0.000 0.201 94 E C 2.185 178.891 176.600 0.176 0.000 1.016 94 E CA 2.137 58.626 56.400 0.149 0.000 0.818 94 E CB -0.062 29.706 29.700 0.113 0.000 0.749 94 E HN 0.568 nan 8.360 nan 0.000 0.453 95 S N -0.780 114.981 115.700 0.103 0.000 2.419 95 S HA -0.192 4.277 4.470 -0.002 0.000 0.235 95 S C 1.682 176.251 174.600 -0.053 0.000 1.019 95 S CA 1.222 59.435 58.200 0.021 0.000 0.982 95 S CB -0.809 62.254 63.200 -0.229 0.000 0.789 95 S HN 0.508 nan 8.310 nan 0.000 0.490 96 W N 1.617 122.945 121.300 0.046 0.000 2.481 96 W HA 0.371 5.030 4.660 -0.002 0.000 0.293 96 W C 2.938 179.565 176.519 0.181 0.000 1.201 96 W CA 0.195 57.595 57.345 0.093 0.000 1.328 96 W CB -0.425 29.091 29.460 0.094 0.000 1.112 96 W HN 0.343 nan 8.180 nan 0.000 0.546 97 A N 0.208 123.354 122.820 0.543 0.000 2.131 97 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 97 A C 1.470 179.210 177.584 0.260 0.000 1.158 97 A CA 2.064 54.337 52.037 0.394 0.000 0.665 97 A CB -0.632 18.622 19.000 0.422 0.000 0.795 97 A HN 0.176 nan 8.150 nan 0.000 0.460 98 D N -0.452 120.108 120.400 0.267 0.000 2.123 98 D HA -0.088 4.551 4.640 -0.002 0.000 0.200 98 D C 2.226 178.695 176.300 0.282 0.000 0.976 98 D CA 1.827 56.010 54.000 0.304 0.000 0.831 98 D CB -0.326 40.693 40.800 0.365 0.000 0.974 98 D HN 0.472 nan 8.370 nan 0.000 0.469 99 V N -1.702 118.247 119.914 0.060 0.000 2.788 99 V HA 0.379 4.498 4.120 -0.002 0.000 0.251 99 V C 0.867 176.748 176.094 -0.356 0.000 1.068 99 V CA 0.726 62.751 62.300 -0.458 0.000 1.090 99 V CB -0.392 31.211 31.823 -0.367 0.000 0.710 99 V HN 0.092 nan 8.190 nan 0.000 0.467 100 A N -0.326 122.480 122.820 -0.022 0.000 2.386 100 A HA 0.714 5.033 4.320 -0.002 0.000 0.308 100 A C -0.078 177.544 177.584 0.064 0.000 1.128 100 A CA -0.960 51.099 52.037 0.037 0.000 0.789 100 A CB 1.172 20.265 19.000 0.155 0.000 1.325 100 A HN 0.280 nan 8.150 nan 0.000 0.437 101 K N 0.892 121.333 120.400 0.069 0.000 2.737 101 K HA 0.403 4.722 4.320 -0.002 0.000 0.251 101 K C -1.055 175.501 176.600 -0.074 0.000 1.280 101 K CA 0.185 56.493 56.287 0.035 0.000 1.219 101 K CB -0.249 32.290 32.500 0.065 0.000 1.587 101 K HN 0.368 nan 8.250 nan 0.000 0.279 102 V N 0.277 120.098 119.914 -0.155 0.000 2.789 102 V HA 0.412 4.531 4.120 -0.002 0.000 0.311 102 V C -0.100 175.730 176.094 -0.441 0.000 1.073 102 V CA -1.052 60.999 62.300 -0.415 0.000 0.921 102 V CB 2.111 33.558 31.823 -0.627 0.000 1.009 102 V HN 0.525 nan 8.190 nan 0.000 0.426 103 T N 0.034 114.223 114.554 -0.607 0.000 2.900 103 T HA 0.817 5.166 4.350 -0.002 0.000 0.295 103 T C -1.205 173.092 174.700 -0.673 0.000 1.044 103 T CA -0.494 61.338 62.100 -0.446 0.000 0.995 103 T CB 1.623 70.402 68.868 -0.149 0.000 1.072 103 T HN 0.267 nan 8.240 nan 0.000 0.473 104 F N 1.088 121.050 119.950 0.021 0.000 2.445 104 F HA 0.490 5.016 4.527 -0.002 0.000 0.348 104 F C 0.418 176.381 175.800 0.272 0.000 1.125 104 F CA -0.839 57.231 58.000 0.117 0.000 0.983 104 F CB 2.038 41.060 39.000 0.037 0.000 1.198 104 F HN 0.547 nan 8.300 nan 0.000 0.436 105 T N 1.860 116.575 114.554 0.269 0.000 2.771 105 T HA 0.171 4.520 4.350 -0.002 0.000 0.281 105 T C -0.277 174.289 174.700 -0.222 0.000 0.982 105 T CA -0.732 61.423 62.100 0.092 0.000 0.978 105 T CB 1.206 70.076 68.868 0.004 0.000 0.930 105 T HN 0.602 nan 8.240 nan 0.000 0.447 106 E N 2.165 122.084 120.200 -0.469 0.000 2.415 106 E HA 0.411 4.760 4.350 -0.002 0.000 0.260 106 E C 0.326 176.699 176.600 -0.379 0.000 1.016 106 E CA -0.048 55.825 56.400 -0.878 0.000 0.924 106 E CB -0.077 29.337 29.700 -0.477 0.000 0.961 106 E HN 0.918 nan 8.360 nan 0.000 0.459 107 G N 4.280 112.885 108.800 -0.324 0.000 2.325 107 G HA2 0.151 4.110 3.960 -0.002 0.000 0.297 107 G HA3 0.151 4.110 3.960 -0.002 0.000 0.297 107 G C -3.103 171.804 174.900 0.012 0.000 1.448 107 G CA -0.937 44.095 45.100 -0.113 0.000 0.838 107 G HN 0.449 nan 8.290 nan 0.000 0.579 108 P HA 0.473 nan 4.420 nan 0.000 0.276 108 P C 0.362 177.495 177.300 -0.277 0.000 1.244 108 P CA 0.223 63.286 63.100 -0.063 0.000 0.801 108 P CB 1.238 32.893 31.700 -0.076 0.000 1.006 109 A N 1.687 124.017 122.820 -0.817 0.000 2.591 109 A HA 0.335 4.654 4.320 -0.002 0.000 0.244 109 A C 0.727 178.149 177.584 -0.271 0.000 1.031 109 A CA 0.568 52.183 52.037 -0.704 0.000 0.767 109 A CB -0.960 17.652 19.000 -0.647 0.000 0.942 109 A HN 0.700 nan 8.150 nan 0.000 0.514 110 A N 2.419 125.142 122.820 -0.162 0.000 2.282 110 A HA 0.796 5.115 4.320 -0.002 0.000 0.324 110 A C 1.432 178.973 177.584 -0.071 0.000 1.119 110 A CA 0.176 52.156 52.037 -0.096 0.000 0.880 110 A CB 0.375 19.334 19.000 -0.069 0.000 1.294 110 A HN 1.698 nan 8.150 nan 0.000 0.493 111 R N -0.150 120.320 120.500 -0.050 0.000 2.100 111 R HA 0.196 4.535 4.340 -0.002 0.000 0.220 111 R C 1.527 177.811 176.300 -0.027 0.000 1.091 111 R CA 1.586 57.665 56.100 -0.034 0.000 0.986 111 R CB -1.153 nan 30.300 nan 0.000 0.888 111 R HN 1.502 nan 8.270 nan 0.000 0.444 112 G N 2.016 110.798 108.800 -0.030 0.000 3.591 112 G HA2 0.287 4.246 3.960 -0.002 0.000 0.282 112 G HA3 0.287 4.246 3.960 -0.002 0.000 0.282 112 G C -0.552 174.327 174.900 -0.036 0.000 1.238 112 G CA 0.365 45.449 45.100 -0.027 0.000 0.993 112 G HN 0.692 nan 8.290 nan 0.000 0.542 113 D N -1.813 118.561 120.400 -0.043 0.000 2.299 113 D HA 0.262 4.901 4.640 -0.002 0.000 0.243 113 D C -0.030 176.232 176.300 -0.062 0.000 0.982 113 D CA -1.018 52.942 54.000 -0.067 0.000 0.924 113 D CB 1.374 42.126 40.800 -0.079 0.000 1.238 113 D HN -0.155 nan 8.370 nan 0.000 0.484 114 D N -0.289 120.044 120.400 -0.113 0.000 2.319 114 D HA 0.338 4.977 4.640 -0.002 0.000 0.230 114 D C 0.529 176.773 176.300 -0.094 0.000 1.094 114 D CA 0.418 54.373 54.000 -0.075 0.000 0.856 114 D CB 0.209 40.953 40.800 -0.093 0.000 0.915 114 D HN 0.653 nan 8.370 nan 0.000 0.517 115 G N -0.195 108.512 108.800 -0.154 0.000 2.333 115 G HA2 0.009 3.968 3.960 -0.002 0.000 0.330 115 G HA3 0.009 3.968 3.960 -0.002 0.000 0.330 115 G C -1.752 173.011 174.900 -0.228 0.000 1.465 115 G CA -0.968 44.049 45.100 -0.139 0.000 0.996 115 G HN 0.204 nan 8.290 nan 0.000 0.655 116 H N 0.345 119.329 119.070 -0.144 0.000 2.637 116 H HA 0.749 5.304 4.556 -0.002 0.000 0.363 116 H C -0.468 174.854 175.328 -0.010 0.000 1.131 116 H CA -0.774 55.214 56.048 -0.100 0.000 1.183 116 H CB 1.629 31.376 29.762 -0.025 0.000 1.637 116 H HN 0.517 nan 8.280 nan 0.000 0.531 117 M N 2.247 121.589 119.600 -0.431 0.000 2.598 117 M HA 0.276 4.755 4.480 -0.002 0.000 0.317 117 M C -0.543 175.423 176.300 -0.557 0.000 1.179 117 M CA -0.880 54.212 55.300 -0.348 0.000 0.936 117 M CB 2.363 34.811 32.600 -0.253 0.000 1.713 117 M HN 0.677 nan 8.290 nan 0.000 0.460 118 T N -0.684 113.552 114.554 -0.529 0.000 2.952 118 T HA 0.707 5.056 4.350 -0.002 0.000 0.305 118 T C -1.249 172.991 174.700 -0.767 0.000 1.064 118 T CA -0.656 61.147 62.100 -0.495 0.000 1.008 118 T CB 0.876 69.592 68.868 -0.255 0.000 1.078 118 T HN 0.348 nan 8.240 nan 0.000 0.459 119 F N 1.686 121.313 119.950 -0.538 0.000 2.469 119 F HA 0.870 5.396 4.527 -0.002 0.000 0.332 119 F C 0.517 175.852 175.800 -0.774 0.000 1.103 119 F CA -0.507 57.060 58.000 -0.722 0.000 0.979 119 F CB 2.219 40.516 39.000 -1.172 0.000 1.137 119 F HN 1.117 nan 8.300 nan 0.000 0.463 120 A N 2.489 125.033 122.820 -0.460 0.000 2.612 120 A HA 0.668 4.987 4.320 -0.002 0.000 0.293 120 A C -1.659 176.083 177.584 0.264 0.000 1.075 120 A CA -0.947 50.923 52.037 -0.279 0.000 0.680 120 A CB 1.639 20.188 19.000 -0.751 0.000 1.279 120 A HN 0.629 nan 8.150 nan 0.000 0.411 121 N N 0.470 119.336 118.700 0.276 0.000 2.321 121 N HA 0.749 5.488 4.740 -0.002 0.000 0.299 121 N C -1.116 174.678 175.510 0.473 0.000 1.048 121 N CA -0.039 53.258 53.050 0.413 0.000 0.836 121 N CB 1.715 40.319 38.487 0.194 0.000 1.269 121 N HN 0.599 nan 8.380 nan 0.000 0.486 122 F N -0.948 119.251 119.950 0.415 0.000 2.572 122 F HA 0.601 5.127 4.527 -0.002 0.000 0.342 122 F C 1.341 177.307 175.800 0.277 0.000 1.064 122 F CA -1.031 57.218 58.000 0.414 0.000 1.008 122 F CB 0.575 39.866 39.000 0.485 0.000 1.303 122 F HN 0.383 nan 8.300 nan 0.000 0.492 123 S N -0.236 115.649 115.700 0.309 0.000 2.539 123 S HA 0.504 4.973 4.470 -0.002 0.000 0.226 123 S C 0.659 175.339 174.600 0.133 0.000 1.054 123 S CA 0.283 58.557 58.200 0.124 0.000 0.910 123 S CB -0.496 62.796 63.200 0.153 0.000 0.818 123 S HN 0.972 nan 8.310 nan 0.000 0.490 124 A N 2.044 125.042 122.820 0.296 0.000 2.395 124 A HA 0.588 4.907 4.320 -0.002 0.000 0.286 124 A C 1.187 178.924 177.584 0.255 0.000 1.193 124 A CA -0.141 52.041 52.037 0.242 0.000 0.852 124 A CB -0.123 19.007 19.000 0.216 0.000 1.118 124 A HN 0.383 nan 8.150 nan 0.000 0.524 125 S N 2.329 118.103 115.700 0.124 0.000 2.461 125 S HA -0.263 4.206 4.470 -0.002 0.000 0.246 125 S C 2.219 176.877 174.600 0.098 0.000 1.007 125 S CA 1.854 60.099 58.200 0.075 0.000 0.976 125 S CB -0.627 62.596 63.200 0.037 0.000 0.763 125 S HN 1.055 nan 8.310 nan 0.000 0.508 126 N N 1.436 120.205 118.700 0.114 0.000 2.223 126 N HA -0.011 4.727 4.740 -0.002 0.000 0.185 126 N C 1.983 177.531 175.510 0.063 0.000 1.016 126 N CA 1.359 54.443 53.050 0.057 0.000 0.863 126 N CB -1.378 37.124 38.487 0.025 0.000 0.983 126 N HN 0.551 nan 8.380 nan 0.000 0.429 127 G N -0.632 108.300 108.800 0.220 0.000 2.422 127 G HA2 0.385 4.344 3.960 -0.002 0.000 0.218 127 G HA3 0.385 4.344 3.960 -0.002 0.000 0.218 127 G C 1.010 176.051 174.900 0.235 0.000 1.146 127 G CA 1.146 46.346 45.100 0.167 0.000 0.769 127 G HN 1.632 nan 8.290 nan 0.000 0.547 128 G N -2.313 106.671 108.800 0.307 0.000 2.515 128 G HA2 0.368 4.327 3.960 -0.002 0.000 0.686 128 G HA3 0.368 4.327 3.960 -0.002 0.000 0.686 128 G C 0.726 175.714 174.900 0.146 0.000 1.274 128 G CA 0.228 45.413 45.100 0.141 0.000 0.874 128 G HN 1.087 nan 8.290 nan 0.000 0.631 129 A N -0.156 122.592 122.820 -0.121 0.000 1.986 129 A HA 0.543 4.862 4.320 -0.002 0.000 0.220 129 A C 1.653 179.300 177.584 0.106 0.000 1.171 129 A CA 3.210 55.089 52.037 -0.264 0.000 0.640 129 A CB -0.350 18.546 19.000 -0.173 0.000 0.811 129 A HN 2.786 nan 8.150 nan 0.000 0.451 130 A N -2.557 120.387 122.820 0.207 0.000 2.550 130 A HA 0.554 4.873 4.320 -0.002 0.000 0.295 130 A C -0.895 176.808 177.584 0.198 0.000 1.001 130 A CA -0.145 51.969 52.037 0.129 0.000 0.660 130 A CB -0.086 18.881 19.000 -0.055 0.000 1.308 130 A HN 1.528 nan 8.150 nan 0.000 0.426 131 F N -1.503 118.430 119.950 -0.028 0.000 2.693 131 F HA 0.954 5.480 4.527 -0.002 0.000 0.309 131 F C -0.360 175.412 175.800 -0.047 0.000 1.129 131 F CA -0.399 57.567 58.000 -0.056 0.000 0.948 131 F CB 1.059 39.979 39.000 -0.133 0.000 1.315 131 F HN 1.704 nan 8.300 nan 0.000 0.447 132 A N 0.982 123.885 122.820 0.140 0.000 2.569 132 A HA 0.859 5.178 4.320 -0.002 0.000 0.290 132 A C -2.388 175.259 177.584 0.105 0.000 1.136 132 A CA -0.899 51.224 52.037 0.143 0.000 0.710 132 A CB 1.248 20.373 19.000 0.207 0.000 1.303 132 A HN 0.810 nan 8.150 nan 0.000 0.413 133 Y N -0.488 119.944 120.300 0.220 0.000 2.549 133 Y HA 0.613 5.162 4.550 -0.002 0.000 0.339 133 Y C 0.088 175.866 175.900 -0.204 0.000 1.053 133 Y CA -0.980 57.163 58.100 0.072 0.000 1.105 133 Y CB 1.139 39.643 38.460 0.074 0.000 1.258 133 Y HN 0.496 nan 8.280 nan 0.000 0.478 134 L N 4.651 125.787 121.223 -0.146 0.000 2.417 134 L HA 0.222 4.561 4.340 -0.002 0.000 0.268 134 L C -1.330 175.334 176.870 -0.343 0.000 1.158 134 L CA -2.507 52.129 54.840 -0.339 0.000 0.819 134 L CB 0.361 42.261 42.059 -0.265 0.000 1.112 134 L HN 0.461 nan 8.230 nan 0.000 0.458 135 P HA -0.117 nan 4.420 nan 0.000 0.234 135 P C 0.067 176.984 177.300 -0.638 0.000 1.162 135 P CA 0.898 63.425 63.100 -0.956 0.000 0.759 135 P CB 0.059 30.920 31.700 -1.399 0.000 0.813 136 N N -1.276 117.211 118.700 -0.354 0.000 2.170 136 N HA -0.003 4.736 4.740 -0.002 0.000 0.222 136 N C 0.231 175.667 175.510 -0.123 0.000 1.218 136 N CA -0.216 52.712 53.050 -0.205 0.000 0.889 136 N CB -0.103 38.303 38.487 -0.134 0.000 1.083 136 N HN 0.019 nan 8.380 nan 0.000 0.520 137 S N -0.822 114.804 115.700 -0.123 0.000 2.707 137 S HA 0.405 4.874 4.470 -0.002 0.000 0.276 137 S C 0.956 175.503 174.600 -0.088 0.000 1.179 137 S CA -0.378 57.781 58.200 -0.068 0.000 0.992 137 S CB 1.307 64.503 63.200 -0.007 0.000 1.030 137 S HN 0.032 nan 8.310 nan 0.000 0.554 138 S N 0.283 115.931 115.700 -0.087 0.000 2.402 138 S HA 0.041 4.510 4.470 -0.002 0.000 0.229 138 S C 1.311 175.838 174.600 -0.122 0.000 1.021 138 S CA 0.726 58.875 58.200 -0.085 0.000 0.974 138 S CB -0.347 62.809 63.200 -0.074 0.000 0.800 138 S HN 0.631 nan 8.310 nan 0.000 0.484 139 R N 2.095 122.444 120.500 -0.252 0.000 2.978 139 R HA 0.112 4.450 4.340 -0.002 0.000 0.298 139 R C -0.081 176.105 176.300 -0.189 0.000 1.296 139 R CA -0.170 55.718 56.100 -0.352 0.000 1.181 139 R CB -0.019 29.717 30.300 -0.941 0.000 1.348 139 R HN 0.435 nan 8.270 nan 0.000 0.585 140 K N -0.511 119.838 120.400 -0.085 0.000 2.485 140 K HA 0.086 4.405 4.320 -0.002 0.000 0.277 140 K C 0.911 177.566 176.600 0.093 0.000 0.990 140 K CA 0.677 56.922 56.287 -0.070 0.000 0.994 140 K CB 0.448 32.822 32.500 -0.210 0.000 0.906 140 K HN 0.157 nan 8.250 nan 0.000 0.488 141 G N 0.951 109.827 108.800 0.127 0.000 2.220 141 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.269 141 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.269 141 G C -0.269 174.659 174.900 0.046 0.000 0.977 141 G CA 0.647 45.925 45.100 0.298 0.000 0.634 141 G HN 0.764 nan 8.290 nan 0.000 0.539 142 E N 0.415 120.675 120.200 0.100 0.000 2.349 142 E HA 0.557 4.906 4.350 -0.002 0.000 0.262 142 E C 0.277 176.891 176.600 0.024 0.000 1.088 142 E CA 0.346 56.774 56.400 0.047 0.000 0.899 142 E CB 1.213 31.125 29.700 0.352 0.000 1.044 142 E HN 0.722 nan 8.360 nan 0.000 0.420 143 S N 0.893 116.430 115.700 -0.272 0.000 2.592 143 S HA 0.402 4.871 4.470 -0.002 0.000 0.275 143 S C -1.767 172.480 174.600 -0.589 0.000 1.169 143 S CA -1.014 57.001 58.200 -0.308 0.000 0.958 143 S CB 0.264 63.340 63.200 -0.207 0.000 1.095 143 S HN 0.456 nan 8.310 nan 0.000 0.471 144 W N 1.889 122.734 121.300 -0.760 0.000 2.606 144 W HA 0.717 5.376 4.660 -0.002 0.000 0.332 144 W C -1.191 175.058 176.519 -0.449 0.000 1.052 144 W CA -0.692 56.367 57.345 -0.475 0.000 1.223 144 W CB 1.056 30.077 29.460 -0.730 0.000 1.383 144 W HN 0.668 nan 8.180 nan 0.000 0.524 145 Y N 2.760 123.381 120.300 0.534 0.000 2.391 145 Y HA 0.448 4.997 4.550 -0.002 0.000 0.341 145 Y C -0.181 175.717 175.900 -0.004 0.000 0.965 145 Y CA -1.358 56.941 58.100 0.332 0.000 1.067 145 Y CB 1.260 39.877 38.460 0.262 0.000 1.199 145 Y HN 0.178 nan 8.280 nan 0.000 0.450 146 L N 5.158 126.262 121.223 -0.199 0.000 2.380 146 L HA 0.547 4.886 4.340 -0.002 0.000 0.273 146 L C -0.883 175.933 176.870 -0.090 0.000 1.138 146 L CA 0.118 54.569 54.840 -0.649 0.000 0.832 146 L CB 0.026 41.741 42.059 -0.573 0.000 1.124 146 L HN 0.583 nan 8.230 nan 0.000 0.454 147 I N 6.904 127.399 120.570 -0.126 0.000 2.560 147 I HA 0.349 4.518 4.170 -0.002 0.000 0.283 147 I C -1.051 175.068 176.117 0.004 0.000 1.115 147 I CA -0.481 60.818 61.300 -0.001 0.000 1.066 147 I CB 1.077 39.063 38.000 -0.023 0.000 1.221 147 I HN 0.831 nan 8.210 nan 0.000 0.450 148 N N 3.528 122.255 118.700 0.045 0.000 2.934 148 N HA 0.352 5.090 4.740 -0.002 0.000 0.253 148 N C 0.519 176.057 175.510 0.046 0.000 1.466 148 N CA -0.419 52.657 53.050 0.044 0.000 0.858 148 N CB 1.561 40.078 38.487 0.049 0.000 1.459 148 N HN 0.195 nan 8.380 nan 0.000 0.532 149 K N 0.194 120.617 120.400 0.038 0.000 2.089 149 K HA -0.185 4.134 4.320 -0.002 0.000 0.210 149 K C 1.199 177.821 176.600 0.037 0.000 1.048 149 K CA 2.496 58.800 56.287 0.028 0.000 0.926 149 K CB -1.236 31.280 32.500 0.027 0.000 0.714 149 K HN 0.675 nan 8.250 nan 0.000 0.448 150 D N -2.521 117.917 120.400 0.064 0.000 2.347 150 D HA 0.041 4.680 4.640 -0.002 0.000 0.215 150 D C -0.436 175.956 176.300 0.153 0.000 0.976 150 D CA 0.560 54.611 54.000 0.086 0.000 0.884 150 D CB 0.147 40.998 40.800 0.085 0.000 0.915 150 D HN 0.534 nan 8.370 nan 0.000 0.526 151 Y N 1.509 121.804 120.300 -0.009 0.000 2.445 151 Y HA 0.154 4.703 4.550 -0.002 0.000 0.332 151 Y C 0.380 176.269 175.900 -0.018 0.000 1.037 151 Y CA -0.518 57.577 58.100 -0.009 0.000 1.296 151 Y CB 0.842 39.294 38.460 -0.014 0.000 1.099 151 Y HN -0.318 nan 8.280 nan 0.000 0.496 152 Q N 2.979 122.595 119.800 -0.307 0.000 2.282 152 Q HA 0.066 4.405 4.340 -0.002 0.000 0.206 152 Q C 1.834 177.647 176.000 -0.311 0.000 0.878 152 Q CA 0.290 55.953 55.803 -0.233 0.000 0.944 152 Q CB 0.671 29.322 28.738 -0.145 0.000 1.100 152 Q HN 0.667 nan 8.270 nan 0.000 0.509 153 V N 2.028 121.592 119.914 -0.582 0.000 2.282 153 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 153 V C 1.626 177.609 176.094 -0.185 0.000 1.057 153 V CA 1.882 63.954 62.300 -0.381 0.000 1.032 153 V CB -0.452 31.113 31.823 -0.429 0.000 0.645 153 V HN 0.420 nan 8.190 nan 0.000 0.447 154 N N -0.100 118.531 118.700 -0.115 0.000 2.571 154 N HA -0.098 4.641 4.740 -0.002 0.000 0.189 154 N C 1.648 177.054 175.510 -0.174 0.000 1.154 154 N CA 0.593 53.597 53.050 -0.075 0.000 0.907 154 N CB -0.107 38.426 38.487 0.077 0.000 0.977 154 N HN 0.473 nan 8.380 nan 0.000 0.449 155 K N 1.307 121.612 120.400 -0.158 0.000 2.025 155 K HA -0.029 4.290 4.320 -0.002 0.000 0.207 155 K C 0.439 176.935 176.600 -0.174 0.000 1.049 155 K CA 1.042 57.231 56.287 -0.163 0.000 0.933 155 K CB -0.177 32.248 32.500 -0.125 0.000 0.714 155 K HN 0.159 nan 8.250 nan 0.000 0.438 156 T N 0.634 115.100 114.554 -0.146 0.000 3.250 156 T HA 0.433 4.782 4.350 -0.002 0.000 0.391 156 T C -2.755 171.874 174.700 -0.119 0.000 1.502 156 T CA -1.967 60.056 62.100 -0.129 0.000 1.320 156 T CB 1.122 69.933 68.868 -0.094 0.000 1.102 156 T HN 0.005 nan 8.240 nan 0.000 0.610 157 P HA 0.613 nan 4.420 nan 0.000 0.284 157 P C 0.032 177.278 177.300 -0.090 0.000 1.253 157 P CA 0.031 63.056 63.100 -0.124 0.000 0.800 157 P CB 1.635 33.230 31.700 -0.175 0.000 0.961 158 G N 0.866 109.637 108.800 -0.049 0.000 2.677 158 G HA2 0.221 4.180 3.960 -0.002 0.000 0.291 158 G HA3 0.221 4.180 3.960 -0.002 0.000 0.291 158 G C -1.066 173.838 174.900 0.007 0.000 1.435 158 G CA -0.459 44.625 45.100 -0.027 0.000 0.826 158 G HN 0.470 nan 8.290 nan 0.000 0.491 159 E N -0.204 120.007 120.200 0.019 0.000 2.502 159 E HA 0.309 4.658 4.350 -0.002 0.000 0.261 159 E C 1.462 178.103 176.600 0.069 0.000 0.974 159 E CA 1.932 58.362 56.400 0.051 0.000 0.936 159 E CB 0.650 30.380 29.700 0.050 0.000 0.926 159 E HN 1.676 nan 8.360 nan 0.000 0.459 160 G N 3.921 112.779 108.800 0.097 0.000 2.363 160 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.238 160 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.238 160 G C 0.296 175.321 174.900 0.210 0.000 1.062 160 G CA 0.566 45.740 45.100 0.124 0.000 0.629 160 G HN 0.744 nan 8.290 nan 0.000 0.514 161 N N -0.891 117.914 118.700 0.176 0.000 2.495 161 N HA 0.512 5.251 4.740 -0.002 0.000 0.280 161 N C 0.754 176.366 175.510 0.171 0.000 1.168 161 N CA -0.380 52.808 53.050 0.230 0.000 0.978 161 N CB 0.565 39.126 38.487 0.123 0.000 1.191 161 N HN 0.211 nan 8.380 nan 0.000 0.497 162 Y N 0.593 120.829 120.300 -0.108 0.000 2.403 162 Y HA 0.060 4.609 4.550 -0.002 0.000 0.291 162 Y C 2.052 177.867 175.900 -0.141 0.000 1.143 162 Y CA 1.877 59.755 58.100 -0.370 0.000 1.257 162 Y CB -0.548 37.481 38.460 -0.718 0.000 0.984 162 Y HN 0.763 nan 8.280 nan 0.000 0.550 163 G N -0.215 108.522 108.800 -0.104 0.000 2.432 163 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 163 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 163 G C 1.705 176.518 174.900 -0.145 0.000 1.135 163 G CA 0.959 45.979 45.100 -0.133 0.000 0.767 163 G HN 0.347 nan 8.290 nan 0.000 0.550 164 R N 0.358 120.796 120.500 -0.103 0.000 2.055 164 R HA 0.086 4.425 4.340 -0.002 0.000 0.226 164 R C 2.484 178.743 176.300 -0.068 0.000 1.135 164 R CA 1.833 57.889 56.100 -0.073 0.000 0.959 164 R CB -0.983 29.300 30.300 -0.029 0.000 0.854 164 R HN 0.389 nan 8.270 nan 0.000 0.431 165 Q N -0.466 119.285 119.800 -0.081 0.000 2.135 165 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 165 Q C 1.420 177.361 176.000 -0.098 0.000 0.981 165 Q CA 2.187 57.955 55.803 -0.058 0.000 0.856 165 Q CB -0.163 28.588 28.738 0.021 0.000 0.902 165 Q HN 0.411 nan 8.270 nan 0.000 0.425 166 T N 0.932 115.294 114.554 -0.319 0.000 2.759 166 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 166 T C 1.640 176.438 174.700 0.164 0.000 1.042 166 T CA 1.141 63.103 62.100 -0.230 0.000 1.140 166 T CB -0.116 68.545 68.868 -0.344 0.000 0.864 166 T HN 0.266 nan 8.240 nan 0.000 0.455 167 L N 0.346 121.655 121.223 0.142 0.000 2.056 167 L HA -0.078 4.261 4.340 -0.002 0.000 0.207 167 L C 2.857 179.886 176.870 0.265 0.000 1.078 167 L CA 1.139 56.124 54.840 0.243 0.000 0.749 167 L CB -0.678 41.420 42.059 0.066 0.000 0.901 167 L HN 0.244 nan 8.230 nan 0.000 0.433 168 T N -2.329 112.338 114.554 0.188 0.000 2.867 168 T HA -0.227 4.122 4.350 -0.002 0.000 0.268 168 T C 1.679 176.638 174.700 0.432 0.000 1.057 168 T CA 1.364 63.626 62.100 0.270 0.000 1.136 168 T CB -0.243 68.632 68.868 0.012 0.000 0.874 168 T HN 0.450 nan 8.240 nan 0.000 0.466 169 H N 1.304 120.497 119.070 0.206 0.000 2.276 169 H HA -0.018 4.537 4.556 -0.002 0.000 0.301 169 H C 2.290 177.721 175.328 0.173 0.000 1.073 169 H CA 1.514 57.664 56.048 0.171 0.000 1.311 169 H CB 0.106 29.913 29.762 0.075 0.000 1.379 169 H HN 0.052 nan 8.280 nan 0.000 0.494 170 E N 0.519 120.925 120.200 0.342 0.000 2.118 170 E HA -0.140 4.208 4.350 -0.002 0.000 0.195 170 E C 2.488 179.182 176.600 0.157 0.000 0.992 170 E CA 1.147 57.702 56.400 0.258 0.000 0.804 170 E CB -0.185 29.676 29.700 0.269 0.000 0.741 170 E HN 0.639 nan 8.360 nan 0.000 0.458 171 I N 0.411 121.084 120.570 0.171 0.000 2.252 171 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 171 I C 2.459 178.421 176.117 -0.258 0.000 1.102 171 I CA 1.153 62.457 61.300 0.006 0.000 1.385 171 I CB -0.569 37.472 38.000 0.068 0.000 1.064 171 I HN 0.098 nan 8.210 nan 0.000 0.414 172 G N -0.121 108.521 108.800 -0.262 0.000 2.440 172 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.218 172 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.218 172 G C 1.512 176.223 174.900 -0.315 0.000 1.154 172 G CA 1.108 45.850 45.100 -0.597 0.000 0.767 172 G HN 0.354 nan 8.290 nan 0.000 0.552 173 H N 1.146 120.046 119.070 -0.284 0.000 2.293 173 H HA -0.127 4.428 4.556 -0.002 0.000 0.300 173 H C 2.940 178.186 175.328 -0.136 0.000 1.082 173 H CA 2.519 58.438 56.048 -0.216 0.000 1.308 173 H CB -0.591 29.076 29.762 -0.158 0.000 1.375 173 H HN 0.369 nan 8.280 nan 0.000 0.495 174 T N -1.467 113.035 114.554 -0.086 0.000 2.849 174 T HA -0.135 4.214 4.350 -0.002 0.000 0.270 174 T C 2.214 176.889 174.700 -0.041 0.000 1.066 174 T CA 1.369 63.423 62.100 -0.076 0.000 1.130 174 T CB -0.572 68.329 68.868 0.055 0.000 0.864 174 T HN 0.316 nan 8.240 nan 0.000 0.481 175 L N 0.185 121.378 121.223 -0.051 0.000 2.395 175 L HA 0.276 4.615 4.340 -0.002 0.000 0.218 175 L C 2.240 179.115 176.870 0.008 0.000 1.130 175 L CA 1.007 55.885 54.840 0.063 0.000 0.826 175 L CB -0.231 41.710 42.059 -0.196 0.000 0.941 175 L HN 0.710 nan 8.230 nan 0.000 0.451 176 G N -1.179 107.520 108.800 -0.169 0.000 2.367 176 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.181 176 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.181 176 G C 0.171 174.979 174.900 -0.154 0.000 1.000 176 G CA -0.595 44.397 45.100 -0.180 0.000 0.693 176 G HN 0.059 nan 8.290 nan 0.000 0.480 177 L N 2.475 123.612 121.223 -0.144 0.000 2.371 177 L HA 0.602 4.941 4.340 -0.002 0.000 0.272 177 L C 0.959 177.805 176.870 -0.040 0.000 1.124 177 L CA 0.087 54.876 54.840 -0.086 0.000 0.816 177 L CB 1.412 43.425 42.059 -0.075 0.000 1.129 177 L HN 0.421 nan 8.230 nan 0.000 0.448 178 S N -0.146 115.552 115.700 -0.003 0.000 2.648 178 S HA 0.467 4.936 4.470 -0.002 0.000 0.305 178 S C -0.562 174.001 174.600 -0.062 0.000 1.094 178 S CA -1.063 57.181 58.200 0.074 0.000 0.983 178 S CB 1.176 64.467 63.200 0.152 0.000 1.101 178 S HN 0.526 nan 8.310 nan 0.000 0.514 179 H N 1.657 120.731 119.070 0.007 0.000 3.064 179 H HA 0.155 4.710 4.556 -0.002 0.000 0.329 179 H C -1.719 173.606 175.328 -0.006 0.000 1.020 179 H CA -0.712 55.268 56.048 -0.114 0.000 1.402 179 H CB -0.376 29.252 29.762 -0.224 0.000 1.379 179 H HN 0.459 nan 8.280 nan 0.000 0.594 180 P HA -0.191 nan 4.420 nan 0.000 0.219 180 P C 0.412 177.873 177.300 0.268 0.000 1.149 180 P CA 2.021 65.250 63.100 0.216 0.000 0.835 180 P CB 0.398 32.200 31.700 0.171 0.000 0.778 181 G N -2.652 106.277 108.800 0.216 0.000 2.727 181 G HA2 0.419 4.378 3.960 -0.002 0.000 0.289 181 G HA3 0.419 4.378 3.960 -0.002 0.000 0.289 181 G C -1.653 173.376 174.900 0.214 0.000 1.418 181 G CA -0.441 44.791 45.100 0.221 0.000 0.818 181 G HN -0.264 nan 8.290 nan 0.000 0.486 190 P HA 0.682 nan 4.420 nan 0.000 0.274 190 P C 0.371 177.742 177.300 0.119 0.000 1.237 190 P CA -0.020 63.148 63.100 0.114 0.000 0.793 190 P CB 1.204 33.029 31.700 0.209 0.000 0.977 191 T N -3.131 111.334 114.554 -0.149 0.000 2.696 191 T HA 0.212 4.561 4.350 -0.002 0.000 0.291 191 T C 0.405 174.421 174.700 -1.139 0.000 1.095 191 T CA -0.554 61.131 62.100 -0.692 0.000 1.026 191 T CB 0.296 68.938 68.868 -0.376 0.000 1.390 191 T HN 0.337 nan 8.240 nan 0.000 0.513 192 Y N 0.274 119.581 120.300 -1.655 0.000 2.483 192 Y HA -0.033 4.516 4.550 -0.002 0.000 0.291 192 Y C 2.970 178.524 175.900 -0.577 0.000 1.143 192 Y CA 1.602 58.903 58.100 -1.332 0.000 1.289 192 Y CB -0.092 37.787 38.460 -0.969 0.000 0.983 192 Y HN 0.522 nan 8.280 nan 0.000 0.556 193 R N 0.730 120.951 120.500 -0.465 0.000 2.096 193 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 193 R C 1.345 177.444 176.300 -0.335 0.000 1.127 193 R CA 2.123 58.016 56.100 -0.344 0.000 0.968 193 R CB -1.102 29.080 30.300 -0.197 0.000 0.861 193 R HN 0.672 nan 8.270 nan 0.000 0.440 194 D N 0.068 120.299 120.400 -0.283 0.000 2.349 194 D HA 0.163 4.802 4.640 -0.002 0.000 0.224 194 D C 0.491 176.718 176.300 -0.121 0.000 1.029 194 D CA 0.638 54.548 54.000 -0.149 0.000 0.879 194 D CB 0.010 40.783 40.800 -0.044 0.000 0.906 194 D HN 0.538 nan 8.370 nan 0.000 0.528 195 A N 0.681 123.345 122.820 -0.260 0.000 2.425 195 A HA 0.159 4.478 4.320 -0.002 0.000 0.242 195 A C 1.514 178.981 177.584 -0.194 0.000 1.077 195 A CA -0.350 51.575 52.037 -0.186 0.000 0.781 195 A CB 0.989 19.769 19.000 -0.368 0.000 1.020 195 A HN -0.007 nan 8.150 nan 0.000 0.494 196 V N 0.838 120.711 119.914 -0.070 0.000 2.871 196 V HA 0.007 4.126 4.120 -0.002 0.000 0.256 196 V C 0.483 176.493 176.094 -0.140 0.000 1.082 196 V CA 2.054 64.342 62.300 -0.021 0.000 1.105 196 V CB -1.676 30.234 31.823 0.144 0.000 0.713 196 V HN 0.861 nan 8.190 nan 0.000 0.473 197 Y N -3.734 116.309 120.300 -0.428 0.000 2.644 197 Y HA 0.804 5.352 4.550 -0.002 0.000 0.338 197 Y C 0.820 176.487 175.900 -0.389 0.000 1.119 197 Y CA -0.937 56.771 58.100 -0.654 0.000 1.060 197 Y CB 0.972 38.668 38.460 -1.272 0.000 1.294 197 Y HN -0.196 nan 8.280 nan 0.000 0.472 198 A N 0.592 123.261 122.820 -0.251 0.000 1.855 198 A HA -0.072 4.247 4.320 -0.002 0.000 0.215 198 A C 1.100 178.613 177.584 -0.119 0.000 1.191 198 A CA 1.702 53.657 52.037 -0.136 0.000 0.613 198 A CB -0.884 18.078 19.000 -0.065 0.000 0.829 198 A HN 0.825 nan 8.150 nan 0.000 0.442 199 E N 1.032 121.082 120.200 -0.250 0.000 2.379 199 E HA 0.057 4.406 4.350 -0.002 0.000 0.209 199 E C -0.389 175.986 176.600 -0.376 0.000 1.284 199 E CA 0.105 56.161 56.400 -0.574 0.000 1.333 199 E CB -0.270 28.737 29.700 -1.154 0.000 1.307 199 E HN 0.411 nan 8.360 nan 0.000 0.441 200 D N 1.519 121.685 120.400 -0.389 0.000 2.741 200 D HA 0.017 4.656 4.640 -0.002 0.000 0.233 200 D C -0.669 175.786 176.300 0.257 0.000 1.160 200 D CA -0.155 53.697 54.000 -0.247 0.000 1.003 200 D CB -0.288 40.263 40.800 -0.415 0.000 1.064 200 D HN 0.138 nan 8.370 nan 0.000 0.503 201 T N -2.019 112.702 114.554 0.278 0.000 2.864 201 T HA 0.367 4.716 4.350 -0.002 0.000 0.299 201 T C 0.842 175.721 174.700 0.299 0.000 1.166 201 T CA -1.124 61.158 62.100 0.303 0.000 1.007 201 T CB 1.182 70.185 68.868 0.226 0.000 1.219 201 T HN 0.241 nan 8.240 nan 0.000 0.506 202 R N 0.659 121.301 120.500 0.237 0.000 2.386 202 R HA 0.438 4.777 4.340 -0.002 0.000 0.216 202 R C 1.265 177.730 176.300 0.274 0.000 1.119 202 R CA 0.401 56.655 56.100 0.256 0.000 1.158 202 R CB -0.717 29.755 30.300 0.286 0.000 1.057 202 R HN 0.595 nan 8.270 nan 0.000 0.489 203 A N 0.156 123.103 122.820 0.211 0.000 2.044 203 A HA 0.103 4.422 4.320 -0.002 0.000 0.213 203 A C 0.911 178.455 177.584 -0.067 0.000 1.169 203 A CA 0.210 52.293 52.037 0.076 0.000 0.724 203 A CB -0.120 18.727 19.000 -0.254 0.000 0.840 203 A HN 0.462 nan 8.150 nan 0.000 0.463 204 Y N -1.382 119.043 120.300 0.208 0.000 2.535 204 Y HA 0.373 4.922 4.550 -0.002 0.000 0.264 204 Y C 1.008 177.041 175.900 0.222 0.000 1.087 204 Y CA 0.541 58.798 58.100 0.262 0.000 1.285 204 Y CB 0.583 39.202 38.460 0.264 0.000 1.200 204 Y HN 0.205 nan 8.280 nan 0.000 0.514 205 S N -0.237 115.674 115.700 0.352 0.000 2.536 205 S HA 0.339 4.808 4.470 -0.002 0.000 0.271 205 S C 0.407 175.129 174.600 0.204 0.000 1.134 205 S CA -0.528 57.822 58.200 0.250 0.000 0.897 205 S CB 1.434 64.781 63.200 0.245 0.000 1.094 205 S HN 0.131 nan 8.310 nan 0.000 0.473 206 V N 3.451 123.465 119.914 0.166 0.000 3.380 206 V HA 0.122 4.241 4.120 -0.002 0.000 0.268 206 V C 1.425 177.667 176.094 0.247 0.000 1.168 206 V CA 0.787 63.200 62.300 0.188 0.000 1.156 206 V CB -0.616 31.283 31.823 0.127 0.000 0.785 206 V HN 0.817 nan 8.190 nan 0.000 0.487 207 M N 0.733 120.424 119.600 0.151 0.000 2.506 207 M HA 0.224 4.703 4.480 -0.002 0.000 0.260 207 M C 1.299 177.577 176.300 -0.036 0.000 1.104 207 M CA 0.656 55.971 55.300 0.024 0.000 1.112 207 M CB -0.539 31.981 32.600 -0.134 0.000 1.401 207 M HN 0.532 nan 8.290 nan 0.000 0.473 208 S N -0.267 115.424 115.700 -0.014 0.000 2.576 208 S HA 0.125 4.594 4.470 -0.002 0.000 0.276 208 S C 0.648 175.079 174.600 -0.282 0.000 1.339 208 S CA -0.288 57.807 58.200 -0.174 0.000 1.039 208 S CB 0.633 63.843 63.200 0.016 0.000 0.902 208 S HN 0.365 nan 8.310 nan 0.000 0.516 209 Y N 1.420 121.390 120.300 -0.551 0.000 2.523 209 Y HA 0.210 4.759 4.550 -0.002 0.000 0.279 209 Y C 0.260 175.749 175.900 -0.686 0.000 1.139 209 Y CA -0.641 56.989 58.100 -0.783 0.000 1.296 209 Y CB 0.269 37.900 38.460 -1.382 0.000 1.045 209 Y HN 0.582 nan 8.280 nan 0.000 0.538 210 W N 0.410 121.864 121.300 0.257 0.000 2.516 210 W HA 0.468 5.127 4.660 -0.002 0.000 0.343 210 W C 0.207 176.781 176.519 0.092 0.000 1.094 210 W CA -1.303 56.135 57.345 0.156 0.000 1.250 210 W CB 0.779 30.334 29.460 0.159 0.000 1.308 210 W HN -0.313 nan 8.180 nan 0.000 0.588 211 S N 0.617 116.480 115.700 0.272 0.000 2.632 211 S HA 0.048 4.517 4.470 -0.002 0.000 0.271 211 S C 1.204 175.771 174.600 -0.056 0.000 1.260 211 S CA -0.427 57.825 58.200 0.086 0.000 1.010 211 S CB 1.353 64.569 63.200 0.027 0.000 0.965 211 S HN 0.661 nan 8.310 nan 0.000 0.534 212 E N 2.071 122.150 120.200 -0.202 0.000 2.273 212 E HA -0.308 4.041 4.350 -0.002 0.000 0.198 212 E C 1.431 177.831 176.600 -0.334 0.000 1.002 212 E CA 1.766 57.935 56.400 -0.385 0.000 0.828 212 E CB -0.649 28.436 29.700 -1.025 0.000 0.747 212 E HN 0.963 nan 8.360 nan 0.000 0.491 213 K N 0.596 120.830 120.400 -0.277 0.000 2.362 213 K HA -0.011 4.308 4.320 -0.002 0.000 0.200 213 K C 1.626 178.085 176.600 -0.236 0.000 1.046 213 K CA 0.998 57.151 56.287 -0.224 0.000 0.952 213 K CB -0.108 32.290 32.500 -0.170 0.000 0.753 213 K HN -0.039 nan 8.250 nan 0.000 0.466 214 N N 1.195 119.694 118.700 -0.335 0.000 2.331 214 N HA -0.084 4.655 4.740 -0.002 0.000 0.180 214 N C 1.080 176.321 175.510 -0.449 0.000 1.019 214 N CA 1.827 54.526 53.050 -0.585 0.000 0.881 214 N CB 0.046 37.791 38.487 -1.237 0.000 0.972 214 N HN 0.538 nan 8.380 nan 0.000 0.435 215 T N -3.708 110.688 114.554 -0.264 0.000 3.105 215 T HA 0.436 4.785 4.350 -0.002 0.000 0.253 215 T C 1.280 175.956 174.700 -0.040 0.000 1.047 215 T CA 0.374 62.425 62.100 -0.082 0.000 0.944 215 T CB 0.781 69.709 68.868 0.100 0.000 1.016 215 T HN 0.244 nan 8.240 nan 0.000 0.544 216 G N 0.955 109.704 108.800 -0.084 0.000 2.234 216 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.235 216 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.235 216 G C 0.012 174.898 174.900 -0.023 0.000 0.997 216 G CA -0.251 44.834 45.100 -0.026 0.000 0.623 216 G HN 0.610 nan 8.290 nan 0.000 0.514 217 Q N -0.217 119.518 119.800 -0.108 0.000 2.454 217 Q HA 0.579 4.918 4.340 -0.002 0.000 0.247 217 Q C 0.115 175.938 176.000 -0.295 0.000 1.028 217 Q CA 0.286 55.981 55.803 -0.180 0.000 0.910 217 Q CB 1.668 30.175 28.738 -0.385 0.000 1.276 217 Q HN 0.428 nan 8.270 nan 0.000 0.489 218 V N 2.844 122.642 119.914 -0.194 0.000 2.462 218 V HA 0.212 4.331 4.120 -0.002 0.000 0.288 218 V C -0.682 175.453 176.094 0.069 0.000 1.020 218 V CA -0.369 61.846 62.300 -0.142 0.000 0.857 218 V CB 0.722 32.512 31.823 -0.055 0.000 1.013 218 V HN 0.709 nan 8.190 nan 0.000 0.431 219 F N 1.463 121.349 119.950 -0.107 0.000 2.383 219 F HA 0.346 4.871 4.527 -0.002 0.000 0.287 219 F C 1.301 177.032 175.800 -0.114 0.000 1.069 219 F CA 0.533 58.458 58.000 -0.125 0.000 1.402 219 F CB 0.140 39.051 39.000 -0.148 0.000 1.116 219 F HN 0.511 nan 8.300 nan 0.000 0.549 220 T N -0.378 114.221 114.554 0.075 0.000 2.816 220 T HA 0.515 4.864 4.350 -0.002 0.000 0.299 220 T C -1.159 173.530 174.700 -0.017 0.000 1.230 220 T CA -0.802 61.306 62.100 0.013 0.000 1.007 220 T CB 1.863 70.729 68.868 -0.004 0.000 1.289 220 T HN 0.084 nan 8.240 nan 0.000 0.508 221 K N 0.311 120.703 120.400 -0.014 0.000 2.210 221 K HA 0.675 4.994 4.320 -0.002 0.000 0.236 221 K C 0.103 176.695 176.600 -0.014 0.000 1.016 221 K CA -0.786 55.490 56.287 -0.017 0.000 0.913 221 K CB 0.495 32.988 32.500 -0.012 0.000 1.141 221 K HN 0.450 nan 8.250 nan 0.000 0.462 222 T N -0.475 114.071 114.554 -0.013 0.000 2.905 222 T HA 0.233 4.582 4.350 -0.002 0.000 0.299 222 T C 1.147 175.847 174.700 0.000 0.000 1.024 222 T CA 1.605 63.701 62.100 -0.007 0.000 1.151 222 T CB -0.863 68.000 68.868 -0.008 0.000 0.987 222 T HN 0.969 nan 8.240 nan 0.000 0.535 223 G N 3.912 112.716 108.800 0.007 0.000 2.258 223 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.233 223 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.233 223 G C -0.033 174.879 174.900 0.020 0.000 1.006 223 G CA 0.285 45.392 45.100 0.012 0.000 0.620 223 G HN 0.758 nan 8.290 nan 0.000 0.511 224 E N 0.199 120.410 120.200 0.018 0.000 2.212 224 E HA 0.568 4.917 4.350 -0.002 0.000 0.270 224 E C 0.383 177.002 176.600 0.032 0.000 0.956 224 E CA -0.309 56.106 56.400 0.026 0.000 0.825 224 E CB 1.725 31.435 29.700 0.017 0.000 1.167 224 E HN 0.410 nan 8.360 nan 0.000 0.400 225 G N 0.020 108.859 108.800 0.065 0.000 2.441 225 G HA2 0.662 4.621 3.960 -0.002 0.000 0.334 225 G HA3 0.662 4.621 3.960 -0.002 0.000 0.334 225 G C -1.259 173.633 174.900 -0.013 0.000 1.161 225 G CA -0.560 44.597 45.100 0.096 0.000 0.935 225 G HN 0.492 nan 8.290 nan 0.000 0.488 226 A N 0.669 123.300 122.820 -0.314 0.000 2.500 226 A HA 0.655 4.974 4.320 -0.002 0.000 0.288 226 A C -1.896 175.361 177.584 -0.545 0.000 1.045 226 A CA -0.576 51.325 52.037 -0.227 0.000 0.830 226 A CB 0.534 19.473 19.000 -0.101 0.000 1.337 226 A HN 0.731 nan 8.150 nan 0.000 0.400 227 Y N 0.789 121.161 120.300 0.121 0.000 2.401 227 Y HA 0.609 5.158 4.550 -0.002 0.000 0.330 227 Y C 0.530 176.465 175.900 0.060 0.000 1.071 227 Y CA -0.391 57.791 58.100 0.137 0.000 1.049 227 Y CB 2.129 40.709 38.460 0.201 0.000 1.239 227 Y HN 1.040 nan 8.280 nan 0.000 0.437 228 A N 1.544 124.443 122.820 0.132 0.000 2.524 228 A HA 0.265 4.584 4.320 -0.002 0.000 0.250 228 A C 0.852 178.433 177.584 -0.005 0.000 1.078 228 A CA 0.345 52.397 52.037 0.025 0.000 0.761 228 A CB 0.189 19.177 19.000 -0.021 0.000 1.012 228 A HN 0.898 nan 8.150 nan 0.000 0.500 229 S N 1.423 117.087 115.700 -0.060 0.000 2.406 229 S HA 0.184 4.653 4.470 -0.002 0.000 0.228 229 S C 1.141 175.514 174.600 -0.378 0.000 1.020 229 S CA 0.985 59.115 58.200 -0.117 0.000 0.965 229 S CB -0.121 63.090 63.200 0.017 0.000 0.798 229 S HN 1.096 nan 8.310 nan 0.000 0.488 230 A N 1.530 123.899 122.820 -0.752 0.000 2.288 230 A HA 0.683 5.002 4.320 -0.002 0.000 0.328 230 A C -2.870 174.290 177.584 -0.706 0.000 1.123 230 A CA -2.111 49.281 52.037 -1.075 0.000 0.861 230 A CB 0.013 17.638 19.000 -2.292 0.000 1.272 230 A HN 0.027 nan 8.150 nan 0.000 0.490 231 P HA 0.144 nan 4.420 nan 0.000 0.261 231 P C -0.399 176.716 177.300 -0.308 0.000 1.183 231 P CA 0.536 63.231 63.100 -0.675 0.000 0.761 231 P CB 0.224 31.308 31.700 -1.028 0.000 0.785 232 L N 3.194 124.341 121.223 -0.127 0.000 2.600 232 L HA 0.145 4.484 4.340 -0.002 0.000 0.221 232 L C 2.023 178.933 176.870 0.066 0.000 1.197 232 L CA -0.683 54.164 54.840 0.011 0.000 0.838 232 L CB -0.318 41.796 42.059 0.092 0.000 1.474 232 L HN 0.271 nan 8.230 nan 0.000 0.514 233 L N 0.589 121.889 121.223 0.128 0.000 1.976 233 L HA -0.290 4.049 4.340 -0.002 0.000 0.223 233 L C 1.990 178.955 176.870 0.157 0.000 1.081 233 L CA 2.148 57.067 54.840 0.132 0.000 0.784 233 L CB -0.716 41.437 42.059 0.158 0.000 0.896 233 L HN 0.599 nan 8.230 nan 0.000 0.438 234 D N -0.476 120.062 120.400 0.230 0.000 2.144 234 D HA -0.163 4.475 4.640 -0.002 0.000 0.199 234 D C 1.855 178.256 176.300 0.169 0.000 0.984 234 D CA 1.350 55.476 54.000 0.210 0.000 0.834 234 D CB -0.380 40.584 40.800 0.273 0.000 0.955 234 D HN 0.493 nan 8.370 nan 0.000 0.465 235 D N 0.562 121.065 120.400 0.172 0.000 2.123 235 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 235 D C 2.329 178.754 176.300 0.209 0.000 0.992 235 D CA 0.603 54.729 54.000 0.211 0.000 0.833 235 D CB -0.200 40.681 40.800 0.136 0.000 0.954 235 D HN 0.308 nan 8.370 nan 0.000 0.455 236 I N 1.430 122.055 120.570 0.092 0.000 2.226 236 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 236 I C 2.632 178.761 176.117 0.019 0.000 1.100 236 I CA 0.994 62.313 61.300 0.032 0.000 1.374 236 I CB -0.278 37.702 38.000 -0.034 0.000 1.057 236 I HN -0.089 nan 8.210 nan 0.000 0.413 237 A N 0.786 123.633 122.820 0.045 0.000 1.902 237 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 237 A C 2.536 180.141 177.584 0.034 0.000 1.181 237 A CA 1.857 53.913 52.037 0.031 0.000 0.623 237 A CB -0.764 18.268 19.000 0.053 0.000 0.818 237 A HN 0.429 nan 8.150 nan 0.000 0.443 238 A N -0.920 121.941 122.820 0.070 0.000 1.872 238 A HA 0.032 4.351 4.320 -0.002 0.000 0.214 238 A C 2.293 179.911 177.584 0.056 0.000 1.187 238 A CA 1.606 53.676 52.037 0.056 0.000 0.614 238 A CB -1.037 18.011 19.000 0.081 0.000 0.826 238 A HN 0.720 nan 8.150 nan 0.000 0.442 239 V N 0.039 120.038 119.914 0.142 0.000 2.515 239 V HA -0.246 3.872 4.120 -0.002 0.000 0.250 239 V C 2.331 178.504 176.094 0.132 0.000 1.058 239 V CA 2.428 64.840 62.300 0.187 0.000 1.064 239 V CB -0.572 31.475 31.823 0.374 0.000 0.675 239 V HN 0.698 nan 8.190 nan 0.000 0.461 240 Q N -0.497 119.329 119.800 0.045 0.000 2.172 240 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 240 Q C 2.264 178.252 176.000 -0.019 0.000 0.964 240 Q CA 1.464 57.259 55.803 -0.014 0.000 0.855 240 Q CB -0.147 28.523 28.738 -0.112 0.000 0.918 240 Q HN 0.610 nan 8.270 nan 0.000 0.444 241 K N 1.028 121.410 120.400 -0.031 0.000 2.097 241 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 241 K C 1.917 178.447 176.600 -0.117 0.000 1.050 241 K CA 0.813 57.067 56.287 -0.056 0.000 0.938 241 K CB 0.057 32.527 32.500 -0.050 0.000 0.718 241 K HN 0.153 nan 8.250 nan 0.000 0.442 242 L N -0.542 120.567 121.223 -0.189 0.000 2.023 242 L HA -0.140 4.198 4.340 -0.002 0.000 0.205 242 L C 1.361 177.871 176.870 -0.600 0.000 1.073 242 L CA 1.315 55.869 54.840 -0.478 0.000 0.745 242 L CB -0.207 41.433 42.059 -0.699 0.000 0.900 242 L HN 0.226 nan 8.230 nan 0.000 0.435 243 Y N -0.742 119.558 120.300 0.002 0.000 2.557 243 Y HA 0.474 5.023 4.550 -0.002 0.000 0.247 243 Y C 0.935 176.835 175.900 -0.000 0.000 1.164 243 Y CA -0.152 57.951 58.100 0.004 0.000 1.218 243 Y CB 0.287 38.748 38.460 0.002 0.000 1.210 243 Y HN 0.165 nan 8.280 nan 0.000 0.529 244 G N 1.227 110.080 108.800 0.088 0.000 2.764 244 G HA2 0.084 4.043 3.960 -0.002 0.000 0.686 244 G HA3 0.084 4.043 3.960 -0.002 0.000 0.686 244 G C -0.150 174.773 174.900 0.037 0.000 1.258 244 G CA -0.785 44.351 45.100 0.060 0.000 0.846 244 G HN 0.626 nan 8.290 nan 0.000 0.596 245 A N 1.469 124.292 122.820 0.005 0.000 2.462 245 A HA 0.560 4.879 4.320 -0.002 0.000 0.243 245 A C 0.772 178.429 177.584 0.122 0.000 1.076 245 A CA 0.340 52.341 52.037 -0.060 0.000 0.773 245 A CB 0.499 19.477 19.000 -0.036 0.000 1.010 245 A HN 1.434 nan 8.150 nan 0.000 0.493 246 N N 2.476 121.273 118.700 0.162 0.000 2.521 246 N HA 0.241 4.980 4.740 -0.002 0.000 0.236 246 N C 0.515 176.335 175.510 0.518 0.000 1.067 246 N CA -0.187 53.037 53.050 0.289 0.000 0.939 246 N CB 0.139 38.770 38.487 0.241 0.000 1.201 246 N HN 0.598 nan 8.380 nan 0.000 0.511 247 L N 1.770 123.218 121.223 0.375 0.000 2.376 247 L HA 0.033 4.372 4.340 -0.002 0.000 0.219 247 L C 1.443 178.412 176.870 0.164 0.000 1.133 247 L CA 0.761 55.775 54.840 0.289 0.000 0.816 247 L CB 0.022 42.201 42.059 0.199 0.000 0.933 247 L HN 0.501 nan 8.230 nan 0.000 0.449 248 E N -0.262 120.037 120.200 0.165 0.000 2.482 248 E HA -0.050 4.299 4.350 -0.002 0.000 0.196 248 E C 0.624 177.287 176.600 0.105 0.000 1.047 248 E CA 0.302 56.767 56.400 0.108 0.000 0.869 248 E CB 0.139 29.896 29.700 0.095 0.000 0.836 248 E HN 0.415 nan 8.360 nan 0.000 0.520 249 T N -0.678 113.973 114.554 0.162 0.000 2.737 249 T HA 0.253 4.602 4.350 -0.002 0.000 0.296 249 T C 0.165 174.901 174.700 0.061 0.000 0.922 249 T CA -0.658 61.534 62.100 0.154 0.000 1.079 249 T CB 0.773 69.814 68.868 0.288 0.000 0.892 249 T HN 0.102 nan 8.240 nan 0.000 0.514 250 R N 1.070 121.590 120.500 0.033 0.000 3.336 250 R HA -0.191 4.148 4.340 -0.002 0.000 0.260 250 R C 1.072 177.345 176.300 -0.045 0.000 1.032 250 R CA 0.469 56.559 56.100 -0.017 0.000 0.693 250 R CB -1.964 28.327 30.300 -0.014 0.000 1.134 250 R HN 0.931 nan 8.270 nan 0.000 0.433 251 A N 0.279 123.082 122.820 -0.028 0.000 2.235 251 A HA -0.039 4.280 4.320 -0.002 0.000 0.208 251 A C 0.867 178.431 177.584 -0.034 0.000 1.172 251 A CA 0.948 52.964 52.037 -0.036 0.000 0.786 251 A CB -0.114 18.879 19.000 -0.011 0.000 0.804 251 A HN 0.608 nan 8.150 nan 0.000 0.479 252 D N -0.364 120.015 120.400 -0.037 0.000 2.348 252 D HA 0.142 4.781 4.640 -0.002 0.000 0.272 252 D C -0.654 175.617 176.300 -0.049 0.000 1.237 252 D CA -0.602 53.375 54.000 -0.039 0.000 1.042 252 D CB -0.007 40.766 40.800 -0.045 0.000 1.117 252 D HN -0.012 nan 8.370 nan 0.000 0.548 253 D N -0.357 120.011 120.400 -0.054 0.000 2.441 253 D HA 0.208 4.847 4.640 -0.002 0.000 0.221 253 D C -0.479 175.764 176.300 -0.096 0.000 1.156 253 D CA -0.024 53.942 54.000 -0.057 0.000 0.896 253 D CB 0.440 41.213 40.800 -0.045 0.000 1.028 253 D HN 0.216 nan 8.370 nan 0.000 0.509 254 T N 1.040 115.524 114.554 -0.117 0.000 2.837 254 T HA 0.336 4.685 4.350 -0.002 0.000 0.285 254 T C 0.471 175.015 174.700 -0.260 0.000 0.984 254 T CA -0.559 61.388 62.100 -0.255 0.000 1.049 254 T CB 1.922 70.563 68.868 -0.379 0.000 0.947 254 T HN -0.053 nan 8.240 nan 0.000 0.472 255 V N 3.904 123.616 119.914 -0.338 0.000 2.435 255 V HA 0.437 4.556 4.120 -0.002 0.000 0.290 255 V C -0.951 174.898 176.094 -0.408 0.000 1.030 255 V CA -0.836 61.324 62.300 -0.232 0.000 0.881 255 V CB 0.658 32.389 31.823 -0.153 0.000 0.983 255 V HN 0.768 nan 8.190 nan 0.000 0.445 256 Y N 2.252 122.443 120.300 -0.182 0.000 2.496 256 Y HA 0.785 5.334 4.550 -0.002 0.000 0.331 256 Y C 1.076 176.928 175.900 -0.081 0.000 1.140 256 Y CA 0.751 58.728 58.100 -0.205 0.000 1.166 256 Y CB 1.713 40.008 38.460 -0.275 0.000 1.249 256 Y HN 0.934 nan 8.280 nan 0.000 0.479 257 G N 0.781 109.698 108.800 0.196 0.000 2.514 257 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.265 257 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.265 257 G C -0.567 174.348 174.900 0.025 0.000 1.150 257 G CA -0.470 44.794 45.100 0.274 0.000 0.959 257 G HN 0.481 nan 8.290 nan 0.000 0.556 258 F N 2.500 122.469 119.950 0.031 0.000 2.496 258 F HA 0.352 4.878 4.527 -0.002 0.000 0.344 258 F C 1.735 177.489 175.800 -0.076 0.000 1.155 258 F CA 0.901 58.868 58.000 -0.055 0.000 1.302 258 F CB 0.382 39.312 39.000 -0.115 0.000 1.159 258 F HN 0.556 nan 8.300 nan 0.000 0.595 259 N N -0.006 118.754 118.700 0.099 0.000 2.708 259 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 259 N C -0.005 175.474 175.510 -0.051 0.000 1.097 259 N CA 0.807 53.863 53.050 0.010 0.000 0.710 259 N CB -1.300 37.191 38.487 0.007 0.000 1.032 259 N HN 0.534 nan 8.380 nan 0.000 0.551 260 S N 0.174 115.828 115.700 -0.077 0.000 2.568 260 S HA 0.235 4.704 4.470 -0.002 0.000 0.282 260 S C 1.232 175.727 174.600 -0.176 0.000 1.338 260 S CA 0.891 58.998 58.200 -0.154 0.000 1.045 260 S CB 0.714 63.817 63.200 -0.161 0.000 0.873 260 S HN 0.395 nan 8.310 nan 0.000 0.516 261 T N 0.847 115.251 114.554 -0.251 0.000 3.380 261 T HA 0.570 4.919 4.350 -0.002 0.000 0.289 261 T C 0.734 175.257 174.700 -0.294 0.000 1.012 261 T CA -0.022 61.945 62.100 -0.221 0.000 0.944 261 T CB 0.165 68.921 68.868 -0.187 0.000 1.172 261 T HN 0.674 nan 8.240 nan 0.000 0.502 262 A N 1.372 123.978 122.820 -0.356 0.000 2.147 262 A HA 0.385 4.704 4.320 -0.002 0.000 0.211 262 A C 1.065 178.537 177.584 -0.186 0.000 1.160 262 A CA 0.567 52.383 52.037 -0.368 0.000 0.781 262 A CB -0.482 18.214 19.000 -0.507 0.000 0.842 262 A HN 0.655 nan 8.150 nan 0.000 0.475 263 D N -0.871 119.424 120.400 -0.176 0.000 2.689 263 D HA -0.139 4.500 4.640 -0.002 0.000 0.237 263 D C -0.538 175.652 176.300 -0.184 0.000 1.148 263 D CA 0.690 54.603 54.000 -0.146 0.000 0.656 263 D CB -0.688 40.049 40.800 -0.104 0.000 1.050 263 D HN 0.318 nan 8.370 nan 0.000 0.426 264 R N 0.305 120.637 120.500 -0.280 0.000 2.535 264 R HA 0.184 4.523 4.340 -0.002 0.000 0.274 264 R C 0.787 176.752 176.300 -0.559 0.000 1.090 264 R CA -0.126 55.650 56.100 -0.541 0.000 0.930 264 R CB 1.283 31.014 30.300 -0.949 0.000 1.223 264 R HN 0.130 nan 8.270 nan 0.000 0.441 265 D N 2.600 122.731 120.400 -0.449 0.000 2.123 265 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 265 D C 1.471 177.640 176.300 -0.218 0.000 0.992 265 D CA 1.546 55.397 54.000 -0.249 0.000 0.833 265 D CB -0.392 40.340 40.800 -0.112 0.000 0.954 265 D HN 0.557 nan 8.370 nan 0.000 0.455 266 F N -0.919 118.936 119.950 -0.157 0.000 2.451 266 F HA 0.034 4.560 4.527 -0.002 0.000 0.299 266 F C 1.525 177.242 175.800 -0.138 0.000 1.101 266 F CA 0.140 58.048 58.000 -0.154 0.000 1.436 266 F CB -0.951 37.906 39.000 -0.238 0.000 1.074 266 F HN -0.168 nan 8.300 nan 0.000 0.553 267 Y N 0.486 120.554 120.300 -0.387 0.000 2.457 267 Y HA 0.299 4.848 4.550 -0.002 0.000 0.263 267 Y C 1.105 176.870 175.900 -0.225 0.000 1.164 267 Y CA -0.909 56.905 58.100 -0.477 0.000 1.274 267 Y CB -0.487 37.684 38.460 -0.481 0.000 1.097 267 Y HN 0.100 nan 8.280 nan 0.000 0.523 268 S N 0.769 116.450 115.700 -0.033 0.000 2.480 268 S HA 0.798 5.267 4.470 -0.002 0.000 0.286 268 S C -0.419 174.125 174.600 -0.092 0.000 1.180 268 S CA -0.422 57.735 58.200 -0.072 0.000 1.075 268 S CB 0.525 63.657 63.200 -0.113 0.000 0.996 268 S HN 0.210 nan 8.310 nan 0.000 0.487 269 A N 2.987 125.645 122.820 -0.271 0.000 2.393 269 A HA 0.681 5.000 4.320 -0.002 0.000 0.306 269 A C 0.436 177.628 177.584 -0.653 0.000 1.050 269 A CA -0.291 51.402 52.037 -0.574 0.000 0.724 269 A CB 1.434 19.765 19.000 -1.116 0.000 1.248 269 A HN 1.028 nan 8.150 nan 0.000 0.424 270 T N -2.351 111.995 114.554 -0.346 0.000 3.130 270 T HA 0.466 4.815 4.350 -0.002 0.000 0.288 270 T C 0.272 175.035 174.700 0.105 0.000 0.936 270 T CA 0.563 62.626 62.100 -0.061 0.000 0.897 270 T CB -0.062 68.789 68.868 -0.030 0.000 1.178 270 T HN 0.950 nan 8.240 nan 0.000 0.543 271 S N 0.343 116.106 115.700 0.106 0.000 2.541 271 S HA 0.524 4.993 4.470 -0.002 0.000 0.271 271 S C 1.081 175.869 174.600 0.313 0.000 1.133 271 S CA 0.075 58.396 58.200 0.202 0.000 0.876 271 S CB 1.878 65.147 63.200 0.116 0.000 1.105 271 S HN 0.386 nan 8.310 nan 0.000 0.470 272 S N 1.542 117.411 115.700 0.282 0.000 2.420 272 S HA -0.154 4.314 4.470 -0.002 0.000 0.237 272 S C 1.642 176.503 174.600 0.435 0.000 1.023 272 S CA 2.001 60.426 58.200 0.375 0.000 0.991 272 S CB -1.100 62.227 63.200 0.211 0.000 0.792 272 S HN 0.938 nan 8.310 nan 0.000 0.488 273 T N -1.541 113.179 114.554 0.276 0.000 3.081 273 T HA 0.121 4.470 4.350 -0.002 0.000 0.255 273 T C 0.134 174.948 174.700 0.191 0.000 1.113 273 T CA -0.129 62.084 62.100 0.188 0.000 1.082 273 T CB -0.555 68.381 68.868 0.114 0.000 0.939 273 T HN 0.152 nan 8.240 nan 0.000 0.506 274 D N 2.630 123.195 120.400 0.275 0.000 2.583 274 D HA 0.103 4.742 4.640 -0.002 0.000 0.232 274 D C -0.101 176.298 176.300 0.164 0.000 1.128 274 D CA 0.693 54.825 54.000 0.220 0.000 0.859 274 D CB 0.562 41.493 40.800 0.219 0.000 1.169 274 D HN 0.416 nan 8.370 nan 0.000 0.481 275 K N 2.731 123.173 120.400 0.069 0.000 2.354 275 K HA 0.333 4.652 4.320 -0.002 0.000 0.257 275 K C -0.428 176.159 176.600 -0.021 0.000 1.062 275 K CA -0.459 55.815 56.287 -0.022 0.000 0.971 275 K CB 0.773 33.254 32.500 -0.031 0.000 1.305 275 K HN 0.212 nan 8.250 nan 0.000 0.449 276 L N 5.085 126.278 121.223 -0.049 0.000 2.275 276 L HA 0.484 4.823 4.340 -0.002 0.000 0.288 276 L C -0.144 176.577 176.870 -0.248 0.000 1.046 276 L CA -0.572 54.269 54.840 0.001 0.000 0.805 276 L CB 0.741 42.869 42.059 0.115 0.000 1.193 276 L HN 0.465 nan 8.230 nan 0.000 0.426 277 I N 5.101 125.570 120.570 -0.167 0.000 2.521 277 I HA 0.372 4.541 4.170 -0.002 0.000 0.277 277 I C -0.719 175.372 176.117 -0.043 0.000 1.054 277 I CA -0.354 60.732 61.300 -0.358 0.000 1.117 277 I CB 0.535 38.248 38.000 -0.478 0.000 1.217 277 I HN 0.427 nan 8.210 nan 0.000 0.469 278 F N 2.549 122.488 119.950 -0.018 0.000 2.715 278 F HA 0.775 5.301 4.527 -0.002 0.000 0.318 278 F C -0.822 175.046 175.800 0.114 0.000 1.141 278 F CA -1.466 56.586 58.000 0.087 0.000 0.950 278 F CB 1.696 40.882 39.000 0.311 0.000 1.374 278 F HN 0.040 nan 8.300 nan 0.000 0.477 279 S N 1.039 117.071 115.700 0.552 0.000 2.707 279 S HA 0.647 5.116 4.470 -0.002 0.000 0.303 279 S C -1.444 173.439 174.600 0.472 0.000 1.132 279 S CA -0.561 57.851 58.200 0.353 0.000 1.046 279 S CB 1.039 64.336 63.200 0.161 0.000 1.004 279 S HN 0.659 nan 8.310 nan 0.000 0.483 280 V N 6.489 126.583 119.914 0.301 0.000 2.470 280 V HA 0.301 4.420 4.120 -0.002 0.000 0.276 280 V C -0.017 176.129 176.094 0.087 0.000 1.040 280 V CA -0.231 62.047 62.300 -0.038 0.000 1.008 280 V CB 0.405 31.958 31.823 -0.450 0.000 0.990 280 V HN 0.828 nan 8.190 nan 0.000 0.477 281 W N 6.163 127.476 121.300 0.022 0.000 2.656 281 W HA 0.570 5.229 4.660 -0.002 0.000 0.327 281 W C -1.398 175.170 176.519 0.081 0.000 1.041 281 W CA -0.624 56.764 57.345 0.071 0.000 1.229 281 W CB 1.844 31.392 29.460 0.146 0.000 1.397 281 W HN 0.590 nan 8.180 nan 0.000 0.479 282 D N 2.538 122.277 120.400 -1.101 0.000 2.927 282 D HA 0.233 4.872 4.640 -0.002 0.000 0.219 282 D C 0.282 176.035 176.300 -0.913 0.000 1.248 282 D CA -0.349 53.216 54.000 -0.725 0.000 0.861 282 D CB 2.245 42.862 40.800 -0.305 0.000 1.677 282 D HN 0.619 nan 8.370 nan 0.000 0.511 283 G N 0.942 109.433 108.800 -0.516 0.000 3.141 283 G HA2 0.497 4.456 3.960 -0.002 0.000 0.218 283 G HA3 0.497 4.456 3.960 -0.002 0.000 0.218 283 G C 0.678 175.482 174.900 -0.161 0.000 1.170 283 G CA 0.500 45.418 45.100 -0.303 0.000 0.769 283 G HN 0.752 nan 8.290 nan 0.000 0.546 284 G N -2.371 106.333 108.800 -0.161 0.000 2.361 284 G HA2 0.563 4.522 3.960 -0.002 0.000 0.331 284 G HA3 0.563 4.522 3.960 -0.002 0.000 0.331 284 G C 0.082 174.943 174.900 -0.064 0.000 1.324 284 G CA 0.248 45.295 45.100 -0.088 0.000 0.984 284 G HN 1.904 nan 8.290 nan 0.000 0.586 285 G N -0.507 108.269 108.800 -0.040 0.000 2.500 285 G HA2 0.323 4.282 3.960 -0.002 0.000 0.209 285 G HA3 0.323 4.282 3.960 -0.002 0.000 0.209 285 G C -0.465 174.422 174.900 -0.021 0.000 1.283 285 G CA 0.454 45.536 45.100 -0.029 0.000 0.960 285 G HN 1.997 nan 8.290 nan 0.000 0.528 286 N N 1.293 119.984 118.700 -0.015 0.000 2.479 286 N HA 0.437 5.176 4.740 -0.002 0.000 0.261 286 N C -1.479 174.030 175.510 -0.002 0.000 0.979 286 N CA -0.452 52.596 53.050 -0.004 0.000 0.930 286 N CB 1.189 39.676 38.487 0.001 0.000 1.172 286 N HN 0.523 nan 8.380 nan 0.000 0.499 287 D N 1.946 122.352 120.400 0.011 0.000 2.340 287 D HA 0.415 5.054 4.640 -0.002 0.000 0.240 287 D C -0.484 175.840 176.300 0.039 0.000 1.001 287 D CA -0.067 53.954 54.000 0.036 0.000 0.888 287 D CB 2.295 43.147 40.800 0.087 0.000 1.310 287 D HN 0.362 nan 8.370 nan 0.000 0.474 288 T N 0.841 115.426 114.554 0.051 0.000 2.861 288 T HA 0.428 4.777 4.350 -0.002 0.000 0.287 288 T C -0.085 174.623 174.700 0.015 0.000 1.003 288 T CA -0.648 61.463 62.100 0.018 0.000 0.977 288 T CB 1.190 70.047 68.868 -0.019 0.000 0.996 288 T HN 0.099 nan 8.240 nan 0.000 0.448 289 L N 3.169 124.344 121.223 -0.080 0.000 2.277 289 L HA 0.425 4.764 4.340 -0.002 0.000 0.284 289 L C -0.271 176.310 176.870 -0.481 0.000 1.028 289 L CA -0.730 53.933 54.840 -0.295 0.000 0.835 289 L CB 0.980 42.869 42.059 -0.284 0.000 1.215 289 L HN 0.617 nan 8.230 nan 0.000 0.425 290 D N 4.051 124.187 120.400 -0.441 0.000 2.427 290 D HA 0.213 4.852 4.640 -0.002 0.000 0.226 290 D C -0.528 175.685 176.300 -0.144 0.000 1.076 290 D CA -0.349 53.507 54.000 -0.240 0.000 0.849 290 D CB 0.860 41.622 40.800 -0.064 0.000 1.052 290 D HN 0.182 nan 8.370 nan 0.000 0.515 291 F N 1.899 121.995 119.950 0.243 0.000 2.928 291 F HA 0.103 4.629 4.527 -0.002 0.000 0.337 291 F C 2.128 177.924 175.800 -0.006 0.000 1.259 291 F CA -0.583 57.621 58.000 0.340 0.000 1.267 291 F CB 0.063 39.339 39.000 0.460 0.000 0.986 291 F HN 0.278 nan 8.300 nan 0.000 0.507 292 S N -0.947 114.678 115.700 -0.126 0.000 2.428 292 S HA -0.053 4.416 4.470 -0.002 0.000 0.230 292 S C 2.147 176.380 174.600 -0.612 0.000 1.014 292 S CA 1.047 59.077 58.200 -0.283 0.000 0.957 292 S CB -0.531 62.529 63.200 -0.233 0.000 0.784 292 S HN 0.408 nan 8.310 nan 0.000 0.499 293 G N -0.021 107.841 108.800 -1.563 0.000 2.920 293 G HA2 0.262 4.221 3.960 -0.002 0.000 0.208 293 G HA3 0.262 4.221 3.960 -0.002 0.000 0.208 293 G C -0.069 174.274 174.900 -0.928 0.000 1.159 293 G CA -0.295 43.794 45.100 -1.685 0.000 0.784 293 G HN 0.403 nan 8.290 nan 0.000 0.535 294 F N 0.690 120.427 119.950 -0.354 0.000 2.379 294 F HA 0.377 4.903 4.527 -0.002 0.000 0.332 294 F C 1.503 177.271 175.800 -0.053 0.000 1.096 294 F CA -1.211 56.762 58.000 -0.044 0.000 1.105 294 F CB 2.081 41.134 39.000 0.089 0.000 1.189 294 F HN 0.025 nan 8.300 nan 0.000 0.515 295 S N -0.229 115.599 115.700 0.214 0.000 2.505 295 S HA 0.151 4.620 4.470 -0.002 0.000 0.216 295 S C 0.268 174.904 174.600 0.061 0.000 1.018 295 S CA -0.383 57.872 58.200 0.091 0.000 0.911 295 S CB -0.177 63.062 63.200 0.066 0.000 0.818 295 S HN 0.582 nan 8.310 nan 0.000 0.497 296 Q N 2.624 122.459 119.800 0.058 0.000 2.368 296 Q HA 0.440 4.779 4.340 -0.002 0.000 0.237 296 Q C -0.612 175.374 176.000 -0.024 0.000 0.987 296 Q CA -0.411 55.386 55.803 -0.010 0.000 0.896 296 Q CB 0.094 28.793 28.738 -0.065 0.000 1.241 296 Q HN 0.196 nan 8.270 nan 0.000 0.485 297 N N 1.850 120.518 118.700 -0.052 0.000 2.452 297 N HA 0.032 4.771 4.740 -0.002 0.000 0.266 297 N C -0.584 174.864 175.510 -0.104 0.000 1.209 297 N CA 0.158 53.167 53.050 -0.069 0.000 0.929 297 N CB 0.474 38.910 38.487 -0.084 0.000 1.063 297 N HN 0.440 nan 8.380 nan 0.000 0.472 298 Q N 1.339 121.085 119.800 -0.090 0.000 2.306 298 Q HA 0.526 4.865 4.340 -0.002 0.000 0.269 298 Q C -0.528 175.355 176.000 -0.194 0.000 1.053 298 Q CA -0.765 54.963 55.803 -0.125 0.000 0.879 298 Q CB 1.987 30.701 28.738 -0.039 0.000 1.344 298 Q HN 0.292 nan 8.270 nan 0.000 0.464 299 K N 1.505 121.746 120.400 -0.265 0.000 2.764 299 K HA 0.391 4.710 4.320 -0.002 0.000 0.239 299 K C -1.337 175.153 176.600 -0.184 0.000 1.048 299 K CA -0.043 55.913 56.287 -0.550 0.000 1.057 299 K CB 0.863 32.542 32.500 -1.367 0.000 1.251 299 K HN 0.429 nan 8.250 nan 0.000 0.524 300 I N 1.662 122.273 120.570 0.069 0.000 2.342 300 I HA 0.220 4.389 4.170 -0.002 0.000 0.291 300 I C 0.010 176.347 176.117 0.367 0.000 1.010 300 I CA -0.667 60.806 61.300 0.288 0.000 1.308 300 I CB 0.800 39.005 38.000 0.342 0.000 1.400 300 I HN 0.379 nan 8.210 nan 0.000 0.488 301 N N 6.799 125.744 118.700 0.409 0.000 2.442 301 N HA 0.339 5.078 4.740 -0.002 0.000 0.274 301 N C -0.046 175.580 175.510 0.193 0.000 1.002 301 N CA -0.449 52.792 53.050 0.318 0.000 0.910 301 N CB 1.736 40.386 38.487 0.272 0.000 1.244 301 N HN 0.601 nan 8.380 nan 0.000 0.492 302 L N 1.651 122.969 121.223 0.157 0.000 2.627 302 L HA 0.129 4.468 4.340 -0.002 0.000 0.232 302 L C 0.374 177.289 176.870 0.075 0.000 1.150 302 L CA 0.316 55.221 54.840 0.109 0.000 0.917 302 L CB -0.348 41.775 42.059 0.107 0.000 1.104 302 L HN 0.383 nan 8.230 nan 0.000 0.445 303 T N 1.256 115.851 114.554 0.068 0.000 2.901 303 T HA 0.331 4.680 4.350 -0.002 0.000 0.301 303 T C 0.647 175.358 174.700 0.018 0.000 1.012 303 T CA -0.439 61.686 62.100 0.042 0.000 1.135 303 T CB 1.413 70.295 68.868 0.025 0.000 0.936 303 T HN 0.298 nan 8.240 nan 0.000 0.539 304 A N 2.486 125.318 122.820 0.021 0.000 2.524 304 A HA 0.495 4.814 4.320 -0.002 0.000 0.250 304 A C 1.603 179.189 177.584 0.003 0.000 1.078 304 A CA 0.213 52.259 52.037 0.015 0.000 0.761 304 A CB -0.887 18.133 19.000 0.033 0.000 1.012 304 A HN 1.563 nan 8.150 nan 0.000 0.500 305 G N 1.855 110.638 108.800 -0.027 0.000 2.184 305 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.264 305 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.264 305 G C 0.588 175.404 174.900 -0.141 0.000 0.975 305 G CA 0.978 46.041 45.100 -0.062 0.000 0.642 305 G HN 2.069 nan 8.290 nan 0.000 0.536 306 S N -0.783 114.840 115.700 -0.128 0.000 2.707 306 S HA 0.839 5.308 4.470 -0.002 0.000 0.276 306 S C -0.201 174.238 174.600 -0.270 0.000 1.179 306 S CA -0.732 57.411 58.200 -0.096 0.000 0.992 306 S CB 1.655 64.851 63.200 -0.007 0.000 1.030 306 S HN 0.403 nan 8.310 nan 0.000 0.554 307 F N 0.004 119.954 119.950 -0.001 0.000 2.538 307 F HA 0.634 5.160 4.527 -0.002 0.000 0.325 307 F C 0.613 176.489 175.800 0.126 0.000 1.066 307 F CA -0.481 57.470 58.000 -0.082 0.000 0.946 307 F CB 2.480 41.172 39.000 -0.515 0.000 1.199 307 F HN 0.593 nan 8.300 nan 0.000 0.473 308 S N 0.213 116.125 115.700 0.354 0.000 2.638 308 S HA 0.475 4.944 4.470 -0.002 0.000 0.302 308 S C -1.756 172.991 174.600 0.245 0.000 1.096 308 S CA -0.926 57.525 58.200 0.418 0.000 0.953 308 S CB 1.685 65.016 63.200 0.219 0.000 1.107 308 S HN 0.362 nan 8.310 nan 0.000 0.503 309 D N 1.890 122.382 120.400 0.153 0.000 2.460 309 D HA 0.481 5.120 4.640 -0.002 0.000 0.232 309 D C -0.857 175.327 176.300 -0.193 0.000 1.079 309 D CA -0.109 53.889 54.000 -0.003 0.000 0.864 309 D CB 1.265 42.055 40.800 -0.017 0.000 1.048 309 D HN 0.110 nan 8.370 nan 0.000 0.523 310 V N 0.519 120.233 119.914 -0.332 0.000 2.667 310 V HA 0.629 4.748 4.120 -0.002 0.000 0.308 310 V C 1.279 176.978 176.094 -0.658 0.000 1.048 310 V CA -0.713 61.239 62.300 -0.580 0.000 0.928 310 V CB 1.741 32.993 31.823 -0.952 0.000 1.004 310 V HN 0.792 nan 8.190 nan 0.000 0.444 311 G N 2.742 110.975 108.800 -0.946 0.000 2.341 311 G HA2 0.048 4.007 3.960 -0.002 0.000 0.292 311 G HA3 0.048 4.007 3.960 -0.002 0.000 0.292 311 G C 1.157 175.627 174.900 -0.717 0.000 1.021 311 G CA 0.901 45.059 45.100 -1.570 0.000 0.905 311 G HN 2.362 nan 8.290 nan 0.000 0.508 312 G N -2.452 106.107 108.800 -0.402 0.000 2.175 312 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 312 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 312 G C 0.451 175.252 174.900 -0.165 0.000 0.982 312 G CA 1.226 46.194 45.100 -0.220 0.000 0.641 312 G HN 0.955 nan 8.290 nan 0.000 0.527 313 M N 0.112 119.595 119.600 -0.196 0.000 2.799 313 M HA 0.725 5.204 4.480 -0.002 0.000 0.274 313 M C 0.665 176.938 176.300 -0.044 0.000 1.137 313 M CA 0.125 55.374 55.300 -0.084 0.000 0.897 313 M CB 1.857 34.404 32.600 -0.088 0.000 1.567 313 M HN 0.463 nan 8.290 nan 0.000 0.536 314 T N -2.989 111.610 114.554 0.074 0.000 2.923 314 T HA 0.581 4.930 4.350 -0.002 0.000 0.311 314 T C 0.422 175.235 174.700 0.189 0.000 1.183 314 T CA -0.305 61.870 62.100 0.126 0.000 1.020 314 T CB 1.483 70.440 68.868 0.149 0.000 1.165 314 T HN 1.089 nan 8.240 nan 0.000 0.482 315 G N 2.731 111.583 108.800 0.086 0.000 2.212 315 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.267 315 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.267 315 G C 0.831 175.720 174.900 -0.018 0.000 1.002 315 G CA 0.785 45.718 45.100 -0.278 0.000 0.729 315 G HN 1.224 nan 8.290 nan 0.000 0.517 316 N N -0.847 117.848 118.700 -0.008 0.000 2.395 316 N HA 0.119 4.858 4.740 -0.002 0.000 0.175 316 N C 0.559 175.877 175.510 -0.321 0.000 1.029 316 N CA 1.074 53.925 53.050 -0.331 0.000 0.897 316 N CB 0.272 38.411 38.487 -0.579 0.000 0.991 316 N HN 0.422 nan 8.380 nan 0.000 0.441 317 V N 0.813 120.597 119.914 -0.217 0.000 2.769 317 V HA 0.644 4.763 4.120 -0.002 0.000 0.312 317 V C -0.389 175.665 176.094 -0.067 0.000 1.061 317 V CA -0.654 61.477 62.300 -0.282 0.000 0.931 317 V CB 1.799 33.336 31.823 -0.478 0.000 1.010 317 V HN 0.534 nan 8.190 nan 0.000 0.433 318 S N 3.559 119.196 115.700 -0.105 0.000 2.596 318 S HA 0.734 5.203 4.470 -0.002 0.000 0.270 318 S C -1.251 173.292 174.600 -0.095 0.000 1.155 318 S CA -0.826 57.212 58.200 -0.270 0.000 0.827 318 S CB 1.729 64.465 63.200 -0.773 0.000 1.130 318 S HN 0.468 nan 8.310 nan 0.000 0.467 319 I N 1.890 122.383 120.570 -0.129 0.000 2.339 319 I HA 0.548 4.717 4.170 -0.002 0.000 0.290 319 I C 0.787 176.886 176.117 -0.030 0.000 0.994 319 I CA -0.900 60.369 61.300 -0.051 0.000 1.191 319 I CB 1.451 39.425 38.000 -0.043 0.000 1.343 319 I HN 0.978 nan 8.210 nan 0.000 0.458 320 A N 5.609 128.471 122.820 0.070 0.000 2.555 320 A HA 0.003 4.322 4.320 -0.002 0.000 0.233 320 A C 0.339 178.013 177.584 0.150 0.000 1.060 320 A CA 0.038 52.167 52.037 0.152 0.000 0.759 320 A CB 0.139 19.354 19.000 0.358 0.000 0.995 320 A HN 0.812 nan 8.150 nan 0.000 0.506 321 Q N 0.868 120.747 119.800 0.130 0.000 2.263 321 Q HA 0.361 4.700 4.340 -0.002 0.000 0.289 321 Q C 0.987 177.100 176.000 0.189 0.000 1.061 321 Q CA 1.220 57.094 55.803 0.118 0.000 0.927 321 Q CB -0.001 28.793 28.738 0.093 0.000 1.154 321 Q HN 2.009 nan 8.270 nan 0.000 0.378 322 G N 2.295 111.185 108.800 0.149 0.000 2.149 322 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.235 322 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.235 322 G C -0.523 174.472 174.900 0.158 0.000 1.018 322 G CA -0.023 45.180 45.100 0.172 0.000 0.728 322 G HN 0.588 nan 8.290 nan 0.000 0.508 323 V N 0.062 120.024 119.914 0.080 0.000 2.656 323 V HA 0.738 4.857 4.120 -0.002 0.000 0.307 323 V C 0.215 176.283 176.094 -0.042 0.000 1.051 323 V CA -0.401 61.872 62.300 -0.046 0.000 0.893 323 V CB 2.231 34.005 31.823 -0.082 0.000 0.999 323 V HN 0.282 nan 8.190 nan 0.000 0.426 324 T N 6.045 120.558 114.554 -0.068 0.000 2.756 324 T HA 0.565 4.913 4.350 -0.002 0.000 0.290 324 T C -0.478 174.194 174.700 -0.047 0.000 0.985 324 T CA -0.215 61.864 62.100 -0.035 0.000 0.955 324 T CB 0.453 69.311 68.868 -0.017 0.000 0.930 324 T HN 0.280 nan 8.240 nan 0.000 0.451 325 I N 3.881 124.434 120.570 -0.029 0.000 2.382 325 I HA 0.322 4.491 4.170 -0.002 0.000 0.285 325 I C 0.782 176.908 176.117 0.015 0.000 1.007 325 I CA -0.658 60.629 61.300 -0.022 0.000 1.142 325 I CB 1.512 39.489 38.000 -0.039 0.000 1.289 325 I HN 0.633 nan 8.210 nan 0.000 0.453 326 E N 3.672 123.885 120.200 0.021 0.000 2.299 326 E HA 0.061 4.410 4.350 -0.002 0.000 0.193 326 E C -0.206 176.426 176.600 0.054 0.000 0.998 326 E CA 0.727 57.150 56.400 0.038 0.000 0.851 326 E CB 0.245 29.965 29.700 0.033 0.000 0.795 326 E HN 0.517 nan 8.360 nan 0.000 0.492 327 N N -0.338 118.390 118.700 0.047 0.000 2.284 327 N HA 0.610 5.349 4.740 -0.002 0.000 0.289 327 N C -1.360 174.175 175.510 0.043 0.000 1.179 327 N CA -0.577 52.507 53.050 0.056 0.000 0.774 327 N CB 2.171 40.686 38.487 0.047 0.000 1.548 327 N HN -0.024 nan 8.380 nan 0.000 0.473 328 A N 1.092 123.949 122.820 0.062 0.000 2.422 328 A HA 0.765 5.084 4.320 -0.002 0.000 0.302 328 A C -1.026 176.591 177.584 0.055 0.000 1.041 328 A CA -0.592 51.475 52.037 0.050 0.000 0.708 328 A CB 0.951 20.018 19.000 0.113 0.000 1.257 328 A HN 0.606 nan 8.150 nan 0.000 0.414 329 I N 2.853 123.430 120.570 0.011 0.000 2.448 329 I HA 0.409 4.578 4.170 -0.002 0.000 0.281 329 I C 0.960 177.132 176.117 0.092 0.000 1.027 329 I CA -0.502 60.813 61.300 0.027 0.000 1.111 329 I CB 1.697 39.678 38.000 -0.033 0.000 1.236 329 I HN 0.806 nan 8.210 nan 0.000 0.452 330 G N 3.787 112.663 108.800 0.126 0.000 2.570 330 G HA2 0.558 4.517 3.960 -0.002 0.000 0.276 330 G HA3 0.558 4.517 3.960 -0.002 0.000 0.276 330 G C 0.246 175.218 174.900 0.120 0.000 1.346 330 G CA 0.020 45.222 45.100 0.170 0.000 1.034 330 G HN 0.649 nan 8.290 nan 0.000 0.512 331 G N -1.853 107.019 108.800 0.119 0.000 2.971 331 G HA2 0.415 4.374 3.960 -0.002 0.000 0.235 331 G HA3 0.415 4.374 3.960 -0.002 0.000 0.235 331 G C 0.954 175.868 174.900 0.024 0.000 1.351 331 G CA 0.668 45.800 45.100 0.054 0.000 1.039 331 G HN 1.162 nan 8.290 nan 0.000 0.563 332 S N -0.950 114.752 115.700 0.003 0.000 2.803 332 S HA 0.381 4.850 4.470 -0.002 0.000 0.228 332 S C 0.890 175.494 174.600 0.006 0.000 0.953 332 S CA 0.155 58.353 58.200 -0.003 0.000 0.983 332 S CB -0.400 62.788 63.200 -0.019 0.000 0.784 332 S HN 0.883 nan 8.310 nan 0.000 0.498 333 G N 0.879 109.689 108.800 0.017 0.000 2.552 333 G HA2 0.459 4.418 3.960 -0.002 0.000 0.324 333 G HA3 0.459 4.418 3.960 -0.002 0.000 0.324 333 G C -0.703 174.194 174.900 -0.005 0.000 1.217 333 G CA -1.104 43.999 45.100 0.005 0.000 0.989 333 G HN 0.313 nan 8.290 nan 0.000 0.490 334 N N 1.842 120.530 118.700 -0.020 0.000 2.466 334 N HA 0.155 4.894 4.740 -0.002 0.000 0.263 334 N C -0.478 175.005 175.510 -0.046 0.000 1.178 334 N CA 0.050 53.083 53.050 -0.029 0.000 0.983 334 N CB 0.803 39.270 38.487 -0.033 0.000 1.331 334 N HN 0.400 nan 8.380 nan 0.000 0.500 335 D N 0.998 121.378 120.400 -0.034 0.000 2.539 335 D HA 0.523 5.162 4.640 -0.002 0.000 0.280 335 D C 0.439 176.697 176.300 -0.069 0.000 1.208 335 D CA -0.331 53.638 54.000 -0.052 0.000 1.088 335 D CB 1.217 42.018 40.800 0.002 0.000 1.149 335 D HN 0.145 nan 8.370 nan 0.000 0.596 336 L N -0.091 121.081 121.223 -0.085 0.000 2.493 336 L HA 0.399 4.738 4.340 -0.002 0.000 0.265 336 L C -1.485 175.388 176.870 0.005 0.000 0.954 336 L CA -0.789 54.009 54.840 -0.070 0.000 0.844 336 L CB 1.797 43.747 42.059 -0.182 0.000 1.302 336 L HN 0.035 nan 8.230 nan 0.000 0.405 337 L N 4.334 125.606 121.223 0.082 0.000 2.376 337 L HA 0.580 4.919 4.340 -0.002 0.000 0.275 337 L C -0.580 176.404 176.870 0.190 0.000 0.987 337 L CA 0.067 54.993 54.840 0.144 0.000 0.828 337 L CB 1.976 44.122 42.059 0.145 0.000 1.249 337 L HN 0.401 nan 8.230 nan 0.000 0.409 338 I N 2.354 123.055 120.570 0.219 0.000 2.389 338 I HA 0.574 4.743 4.170 -0.002 0.000 0.288 338 I C 0.795 177.038 176.117 0.209 0.000 0.999 338 I CA -0.325 61.109 61.300 0.223 0.000 1.129 338 I CB 1.778 39.888 38.000 0.184 0.000 1.288 338 I HN 0.697 nan 8.210 nan 0.000 0.444 339 G N 4.494 113.435 108.800 0.235 0.000 2.543 339 G HA2 0.416 4.375 3.960 -0.002 0.000 0.267 339 G HA3 0.416 4.375 3.960 -0.002 0.000 0.267 339 G C -0.486 174.512 174.900 0.164 0.000 1.406 339 G CA -0.372 44.837 45.100 0.181 0.000 1.048 339 G HN 0.703 nan 8.290 nan 0.000 0.548 340 N N -2.092 116.686 118.700 0.130 0.000 3.184 340 N HA 0.287 5.026 4.740 -0.002 0.000 0.353 340 N C -0.175 175.400 175.510 0.109 0.000 1.441 340 N CA -0.685 52.431 53.050 0.110 0.000 0.723 340 N CB 0.666 39.200 38.487 0.079 0.000 1.547 340 N HN 0.178 nan 8.380 nan 0.000 0.624 341 D N -0.947 119.506 120.400 0.089 0.000 2.349 341 D HA 0.239 4.878 4.640 -0.002 0.000 0.224 341 D C -0.082 176.257 176.300 0.066 0.000 1.029 341 D CA 0.241 54.290 54.000 0.082 0.000 0.879 341 D CB -0.139 40.705 40.800 0.073 0.000 0.906 341 D HN 0.579 nan 8.370 nan 0.000 0.528 342 A N 0.313 123.171 122.820 0.063 0.000 2.269 342 A HA 0.696 5.014 4.320 -0.002 0.000 0.327 342 A C 0.063 177.680 177.584 0.055 0.000 1.112 342 A CA -0.515 51.554 52.037 0.052 0.000 0.865 342 A CB 0.868 19.895 19.000 0.044 0.000 1.227 342 A HN 0.093 nan 8.150 nan 0.000 0.498 343 A N 0.982 123.830 122.820 0.047 0.000 2.548 343 A HA 0.402 4.721 4.320 -0.002 0.000 0.247 343 A C 0.082 177.701 177.584 0.059 0.000 1.067 343 A CA 0.232 52.297 52.037 0.048 0.000 0.757 343 A CB -0.762 18.262 19.000 0.040 0.000 0.996 343 A HN 0.807 nan 8.150 nan 0.000 0.504 344 N N 0.653 119.395 118.700 0.070 0.000 2.238 344 N HA 0.517 5.256 4.740 -0.002 0.000 0.302 344 N C -1.430 174.145 175.510 0.109 0.000 1.072 344 N CA -0.800 52.302 53.050 0.087 0.000 0.792 344 N CB 2.412 40.957 38.487 0.097 0.000 1.425 344 N HN 0.306 nan 8.380 nan 0.000 0.478 345 V N 2.907 122.898 119.914 0.128 0.000 2.311 345 V HA 0.327 4.445 4.120 -0.002 0.000 0.275 345 V C -0.451 175.763 176.094 0.200 0.000 1.022 345 V CA -0.471 61.945 62.300 0.193 0.000 0.830 345 V CB 0.333 32.274 31.823 0.197 0.000 1.012 345 V HN 0.498 nan 8.190 nan 0.000 0.452 346 L N 6.174 127.540 121.223 0.238 0.000 2.294 346 L HA 0.536 4.875 4.340 -0.002 0.000 0.283 346 L C 0.034 177.081 176.870 0.295 0.000 1.015 346 L CA -0.432 54.541 54.840 0.222 0.000 0.831 346 L CB 1.334 43.509 42.059 0.193 0.000 1.217 346 L HN 0.518 nan 8.230 nan 0.000 0.420 347 K N 2.458 123.000 120.400 0.235 0.000 2.316 347 K HA 0.286 4.605 4.320 -0.002 0.000 0.267 347 K C 1.057 177.756 176.600 0.165 0.000 1.025 347 K CA -0.402 56.028 56.287 0.239 0.000 0.896 347 K CB 1.938 34.489 32.500 0.085 0.000 1.124 347 K HN 0.739 nan 8.250 nan 0.000 0.451 348 G N 2.171 111.082 108.800 0.186 0.000 2.462 348 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.220 348 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.220 348 G C 1.026 175.976 174.900 0.083 0.000 1.121 348 G CA 0.992 46.162 45.100 0.117 0.000 0.758 348 G HN 0.937 nan 8.290 nan 0.000 0.559 349 G N -0.434 108.415 108.800 0.082 0.000 5.347 349 G HA2 0.194 4.153 3.960 -0.002 0.000 0.299 349 G HA3 0.194 4.153 3.960 -0.002 0.000 0.299 349 G C 0.373 175.288 174.900 0.025 0.000 1.492 349 G CA 1.146 46.263 45.100 0.028 0.000 0.991 349 G HN 1.870 nan 8.290 nan 0.000 0.749 350 A N -0.808 122.023 122.820 0.019 0.000 2.566 350 A HA 1.019 5.338 4.320 -0.002 0.000 0.297 350 A C 0.790 178.377 177.584 0.005 0.000 1.059 350 A CA 1.311 53.353 52.037 0.008 0.000 0.691 350 A CB 0.979 19.972 19.000 -0.011 0.000 1.282 350 A HN 2.873 nan 8.150 nan 0.000 0.401 351 G N 0.933 109.733 108.800 -0.000 0.000 2.422 351 G HA2 0.063 4.021 3.960 -0.002 0.000 0.607 351 G HA3 0.063 4.021 3.960 -0.002 0.000 0.607 351 G C -1.219 173.677 174.900 -0.005 0.000 1.270 351 G CA -0.561 44.536 45.100 -0.005 0.000 0.992 351 G HN 1.088 nan 8.290 nan 0.000 0.499 352 N N 2.775 121.469 118.700 -0.009 0.000 2.678 352 N HA 0.359 5.098 4.740 -0.002 0.000 0.231 352 N C -0.727 174.768 175.510 -0.026 0.000 1.038 352 N CA -0.030 53.013 53.050 -0.012 0.000 0.932 352 N CB 0.722 39.209 38.487 0.000 0.000 1.176 352 N HN 0.673 nan 8.380 nan 0.000 0.511 353 D N 0.767 121.142 120.400 -0.042 0.000 2.450 353 D HA 0.482 5.121 4.640 -0.002 0.000 0.238 353 D C 0.024 176.272 176.300 -0.086 0.000 1.020 353 D CA -0.562 53.408 54.000 -0.049 0.000 1.010 353 D CB 1.838 42.623 40.800 -0.025 0.000 1.342 353 D HN 0.125 nan 8.370 nan 0.000 0.530 354 I N 0.416 120.952 120.570 -0.057 0.000 2.406 354 I HA 0.377 4.546 4.170 -0.002 0.000 0.290 354 I C -0.275 175.842 176.117 -0.001 0.000 0.999 354 I CA -0.826 60.446 61.300 -0.046 0.000 1.124 354 I CB 1.632 39.635 38.000 0.004 0.000 1.289 354 I HN 0.129 nan 8.210 nan 0.000 0.441 355 I N 6.055 126.619 120.570 -0.009 0.000 2.433 355 I HA 0.284 4.453 4.170 -0.002 0.000 0.292 355 I C -1.226 174.967 176.117 0.127 0.000 1.001 355 I CA -0.760 60.593 61.300 0.089 0.000 1.119 355 I CB 1.909 39.987 38.000 0.129 0.000 1.289 355 I HN 0.505 nan 8.210 nan 0.000 0.438 356 Y N 5.025 125.335 120.300 0.018 0.000 2.447 356 Y HA 0.421 4.970 4.550 -0.001 0.000 0.325 356 Y C 0.966 176.861 175.900 -0.009 0.000 0.976 356 Y CA -0.452 57.635 58.100 -0.022 0.000 1.280 356 Y CB 1.680 40.164 38.460 0.040 0.000 1.104 356 Y HN 0.696 nan 8.280 nan 0.000 0.486 357 G N 2.974 111.639 108.800 -0.225 0.000 2.453 357 G HA2 0.240 4.199 3.960 -0.002 0.000 0.215 357 G HA3 0.240 4.199 3.960 -0.002 0.000 0.215 357 G C 0.902 175.800 174.900 -0.003 0.000 1.201 357 G CA 0.830 45.878 45.100 -0.087 0.000 0.784 357 G HN 1.340 nan 8.290 nan 0.000 0.545 358 G N -1.038 107.669 108.800 -0.155 0.000 2.503 358 G HA2 0.281 4.240 3.960 -0.002 0.000 0.235 358 G HA3 0.281 4.240 3.960 -0.002 0.000 0.235 358 G C 0.725 175.668 174.900 0.073 0.000 1.179 358 G CA 0.199 45.344 45.100 0.075 0.000 0.944 358 G HN 1.412 nan 8.290 nan 0.000 0.580 359 G N -0.024 108.843 108.800 0.111 0.000 2.716 359 G HA2 0.618 4.577 3.960 -0.002 0.000 0.251 359 G HA3 0.618 4.577 3.960 -0.002 0.000 0.251 359 G C 1.494 176.435 174.900 0.068 0.000 1.224 359 G CA 1.784 46.938 45.100 0.089 0.000 0.891 359 G HN 2.552 nan 8.290 nan 0.000 0.561 360 G N -1.046 107.788 108.800 0.058 0.000 2.750 360 G HA2 0.298 4.257 3.960 -0.002 0.000 0.333 360 G HA3 0.298 4.257 3.960 -0.002 0.000 0.333 360 G C 0.460 175.382 174.900 0.037 0.000 1.363 360 G CA 0.287 45.413 45.100 0.044 0.000 0.919 360 G HN 2.014 nan 8.290 nan 0.000 0.559 361 A N 0.785 123.619 122.820 0.024 0.000 2.343 361 A HA 0.564 4.883 4.320 -0.002 0.000 0.305 361 A C 0.229 177.827 177.584 0.022 0.000 1.308 361 A CA -0.096 51.949 52.037 0.013 0.000 0.949 361 A CB 0.195 19.194 19.000 -0.003 0.000 1.148 361 A HN 0.573 nan 8.150 nan 0.000 0.545 362 D N 1.395 121.811 120.400 0.028 0.000 2.268 362 D HA 0.398 5.037 4.640 -0.002 0.000 0.249 362 D C -0.563 175.750 176.300 0.021 0.000 1.008 362 D CA -0.196 53.827 54.000 0.039 0.000 0.939 362 D CB 2.081 42.910 40.800 0.048 0.000 1.170 362 D HN 0.186 nan 8.370 nan 0.000 0.468 363 V N 2.477 122.418 119.914 0.045 0.000 2.328 363 V HA 0.263 4.382 4.120 -0.002 0.000 0.278 363 V C 0.041 176.165 176.094 0.049 0.000 1.021 363 V CA -0.547 61.758 62.300 0.008 0.000 0.838 363 V CB 0.656 32.532 31.823 0.087 0.000 0.999 363 V HN 0.239 nan 8.190 nan 0.000 0.447 364 L N 4.648 125.839 121.223 -0.053 0.000 2.313 364 L HA 0.573 4.912 4.340 -0.002 0.000 0.283 364 L C -1.133 175.739 176.870 0.002 0.000 1.013 364 L CA -0.375 54.523 54.840 0.097 0.000 0.816 364 L CB 1.660 43.831 42.059 0.188 0.000 1.236 364 L HN 0.558 nan 8.230 nan 0.000 0.419 365 W N 1.790 123.224 121.300 0.222 0.000 2.424 365 W HA 0.470 5.129 4.660 -0.001 0.000 0.318 365 W C 1.045 177.729 176.519 0.276 0.000 1.016 365 W CA -0.612 56.860 57.345 0.211 0.000 1.268 365 W CB 1.849 31.384 29.460 0.124 0.000 1.297 365 W HN 0.652 nan 8.180 nan 0.000 0.428 366 G N 1.912 111.059 108.800 0.579 0.000 2.572 366 G HA2 0.325 4.284 3.960 -0.002 0.000 0.216 366 G HA3 0.325 4.284 3.960 -0.002 0.000 0.216 366 G C 0.977 176.029 174.900 0.254 0.000 1.133 366 G CA 0.544 45.887 45.100 0.404 0.000 0.791 366 G HN 0.932 nan 8.290 nan 0.000 0.538 367 G N -0.411 108.565 108.800 0.292 0.000 2.645 367 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.246 367 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.246 367 G C 0.510 175.480 174.900 0.116 0.000 1.322 367 G CA 0.606 45.813 45.100 0.178 0.000 0.898 367 G HN 1.271 nan 8.290 nan 0.000 0.573 368 T N -1.138 113.448 114.554 0.053 0.000 2.667 368 T HA 0.633 4.981 4.350 -0.002 0.000 0.305 368 T C 1.622 176.320 174.700 -0.003 0.000 1.022 368 T CA 1.191 63.295 62.100 0.006 0.000 0.995 368 T CB 0.875 69.731 68.868 -0.021 0.000 1.026 368 T HN 2.870 nan 8.240 nan 0.000 0.527 369 G N 0.045 108.815 108.800 -0.049 0.000 2.760 369 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.246 369 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.246 369 G C -0.219 174.679 174.900 -0.005 0.000 1.359 369 G CA -0.326 44.751 45.100 -0.039 0.000 0.861 369 G HN 1.263 nan 8.290 nan 0.000 0.541 370 S N 1.478 117.202 115.700 0.039 0.000 2.921 370 S HA 0.476 4.945 4.470 -0.002 0.000 0.244 370 S C -0.244 174.374 174.600 0.030 0.000 1.291 370 S CA -0.261 57.998 58.200 0.099 0.000 1.010 370 S CB 0.491 63.797 63.200 0.177 0.000 1.255 370 S HN 0.578 nan 8.310 nan 0.000 0.492 371 D N 1.924 122.311 120.400 -0.021 0.000 2.302 371 D HA 0.337 4.976 4.640 -0.002 0.000 0.248 371 D C -0.085 176.000 176.300 -0.358 0.000 1.094 371 D CA 0.145 54.035 54.000 -0.184 0.000 0.897 371 D CB 0.800 41.467 40.800 -0.222 0.000 1.200 371 D HN 0.172 nan 8.370 nan 0.000 0.429 372 T N 1.959 116.277 114.554 -0.394 0.000 2.794 372 T HA 0.428 4.777 4.350 -0.002 0.000 0.280 372 T C -0.763 173.665 174.700 -0.453 0.000 0.987 372 T CA -0.530 61.403 62.100 -0.278 0.000 0.993 372 T CB 0.272 69.122 68.868 -0.029 0.000 0.939 372 T HN 0.131 nan 8.240 nan 0.000 0.449 373 F N 2.221 122.314 119.950 0.239 0.000 2.402 373 F HA 0.563 5.089 4.527 -0.001 0.000 0.355 373 F C 0.061 175.959 175.800 0.163 0.000 1.123 373 F CA -1.081 57.019 58.000 0.167 0.000 1.021 373 F CB 1.024 40.190 39.000 0.277 0.000 1.160 373 F HN 0.167 nan 8.300 nan 0.000 0.451 374 V N 3.968 123.925 119.914 0.071 0.000 2.547 374 V HA 0.467 4.586 4.120 -0.002 0.000 0.299 374 V C -0.622 175.260 176.094 -0.353 0.000 1.040 374 V CA -0.973 61.410 62.300 0.138 0.000 0.913 374 V CB 1.744 33.789 31.823 0.369 0.000 0.992 374 V HN 0.494 nan 8.190 nan 0.000 0.449 375 F N 1.526 121.568 119.950 0.155 0.000 2.518 375 F HA 0.618 5.144 4.527 -0.001 0.000 0.323 375 F C 1.028 176.872 175.800 0.074 0.000 1.129 375 F CA -0.502 57.524 58.000 0.043 0.000 0.920 375 F CB 2.216 41.368 39.000 0.254 0.000 1.160 375 F HN 0.571 nan 8.300 nan 0.000 0.440 376 G N 1.389 110.323 108.800 0.223 0.000 2.833 376 G HA2 0.533 4.492 3.960 -0.002 0.000 0.210 376 G HA3 0.533 4.492 3.960 -0.002 0.000 0.210 376 G C 0.064 175.024 174.900 0.101 0.000 1.139 376 G CA 0.465 45.722 45.100 0.261 0.000 0.771 376 G HN 0.764 nan 8.290 nan 0.000 0.535 377 A N -0.844 122.053 122.820 0.129 0.000 2.527 377 A HA 0.649 4.968 4.320 -0.002 0.000 0.293 377 A C 0.752 178.404 177.584 0.113 0.000 1.117 377 A CA -0.301 51.774 52.037 0.063 0.000 0.723 377 A CB 1.243 20.311 19.000 0.113 0.000 1.313 377 A HN 0.141 nan 8.150 nan 0.000 0.411 378 V N 1.058 120.999 119.914 0.045 0.000 2.719 378 V HA -0.121 3.998 4.120 -0.002 0.000 0.252 378 V C 2.582 178.829 176.094 0.254 0.000 1.065 378 V CA 2.453 64.878 62.300 0.208 0.000 1.086 378 V CB -0.419 31.458 31.823 0.091 0.000 0.700 378 V HN 1.082 nan 8.190 nan 0.000 0.467 379 S N -0.254 115.537 115.700 0.153 0.000 2.474 379 S HA -0.186 4.283 4.470 -0.002 0.000 0.235 379 S C 1.463 176.143 174.600 0.133 0.000 0.997 379 S CA 1.237 59.512 58.200 0.124 0.000 0.949 379 S CB -0.373 62.883 63.200 0.094 0.000 0.766 379 S HN 0.569 nan 8.310 nan 0.000 0.517 380 D N 1.607 122.117 120.400 0.185 0.000 2.084 380 D HA 0.049 4.688 4.640 -0.002 0.000 0.196 380 D C 0.652 177.052 176.300 0.167 0.000 0.985 380 D CA 1.097 55.203 54.000 0.176 0.000 0.826 380 D CB -0.312 40.615 40.800 0.212 0.000 0.978 380 D HN 0.429 nan 8.370 nan 0.000 0.456 381 S N 0.366 116.164 115.700 0.164 0.000 2.406 381 S HA 0.278 4.747 4.470 -0.002 0.000 0.224 381 S C -0.225 174.199 174.600 -0.294 0.000 1.426 381 S CA -0.634 57.453 58.200 -0.188 0.000 1.179 381 S CB -0.019 62.771 63.200 -0.684 0.000 1.042 381 S HN 0.229 nan 8.310 nan 0.000 0.479 382 T N 1.947 116.443 114.554 -0.097 0.000 2.902 382 T HA 0.522 4.871 4.350 -0.002 0.000 0.280 382 T C -2.121 172.527 174.700 -0.087 0.000 0.992 382 T CA -1.745 60.332 62.100 -0.039 0.000 1.015 382 T CB 1.046 69.926 68.868 0.020 0.000 1.044 382 T HN 0.139 nan 8.240 nan 0.000 0.520 383 P HA 0.119 nan 4.420 nan 0.000 0.217 383 P C 1.519 178.801 177.300 -0.030 0.000 1.151 383 P CA 1.371 64.448 63.100 -0.038 0.000 0.828 383 P CB -0.208 31.497 31.700 0.008 0.000 0.788 384 K N -0.716 119.676 120.400 -0.013 0.000 2.525 384 K HA 0.468 4.787 4.320 -0.002 0.000 0.192 384 K C 1.093 177.685 176.600 -0.013 0.000 1.029 384 K CA 1.125 57.407 56.287 -0.008 0.000 1.029 384 K CB -0.902 31.600 32.500 0.003 0.000 0.814 384 K HN 0.255 nan 8.250 nan 0.000 0.503 385 A N -0.343 122.463 122.820 -0.023 0.000 3.208 385 A HA 0.633 4.952 4.320 -0.002 0.000 0.252 385 A C -0.034 177.526 177.584 -0.039 0.000 1.225 385 A CA -0.075 51.950 52.037 -0.021 0.000 0.980 385 A CB -0.290 18.709 19.000 -0.002 0.000 1.414 385 A HN 0.891 nan 8.150 nan 0.000 0.721 386 A N 0.414 123.192 122.820 -0.069 0.000 2.286 386 A HA 0.678 4.997 4.320 -0.002 0.000 0.286 386 A C -0.113 177.423 177.584 -0.080 0.000 1.097 386 A CA -0.339 51.630 52.037 -0.112 0.000 0.821 386 A CB 0.265 19.161 19.000 -0.173 0.000 1.076 386 A HN 0.502 nan 8.150 nan 0.000 0.490 387 D N -0.236 120.122 120.400 -0.069 0.000 2.357 387 D HA 0.411 5.050 4.640 -0.002 0.000 0.242 387 D C -0.548 175.701 176.300 -0.086 0.000 1.153 387 D CA 0.558 54.550 54.000 -0.013 0.000 0.918 387 D CB 1.148 42.040 40.800 0.153 0.000 1.181 387 D HN 0.429 nan 8.370 nan 0.000 0.435 388 I N 1.116 121.623 120.570 -0.105 0.000 2.512 388 I HA 0.300 4.469 4.170 -0.002 0.000 0.287 388 I C -1.185 174.772 176.117 -0.268 0.000 1.069 388 I CA -0.633 60.558 61.300 -0.182 0.000 1.056 388 I CB 0.886 38.785 38.000 -0.167 0.000 1.229 388 I HN 0.210 nan 8.210 nan 0.000 0.429 389 I N 8.899 129.267 120.570 -0.337 0.000 2.287 389 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 389 I C 0.913 176.803 176.117 -0.378 0.000 1.069 389 I CA -0.634 60.399 61.300 -0.445 0.000 1.237 389 I CB 0.882 38.487 38.000 -0.659 0.000 1.418 389 I HN 0.554 nan 8.210 nan 0.000 0.481 390 K N 3.748 123.791 120.400 -0.596 0.000 2.155 390 K HA -0.083 4.236 4.320 -0.002 0.000 0.203 390 K C 0.566 176.967 176.600 -0.331 0.000 1.052 390 K CA 0.986 56.865 56.287 -0.680 0.000 0.948 390 K CB -0.194 31.324 32.500 -1.636 0.000 0.728 390 K HN 0.689 nan 8.250 nan 0.000 0.448 391 D N -0.569 119.740 120.400 -0.152 0.000 2.755 391 D HA 0.019 4.658 4.640 -0.002 0.000 0.257 391 D C -0.301 176.092 176.300 0.154 0.000 1.291 391 D CA -0.751 53.315 54.000 0.110 0.000 0.836 391 D CB -0.811 40.167 40.800 0.295 0.000 1.059 391 D HN -0.113 nan 8.370 nan 0.000 0.486 392 F N 1.967 121.904 119.950 -0.021 0.000 2.590 392 F HA 0.123 4.649 4.527 -0.002 0.000 0.389 392 F C 0.216 176.073 175.800 0.095 0.000 1.049 392 F CA 0.396 58.411 58.000 0.026 0.000 1.199 392 F CB 0.457 39.407 39.000 -0.084 0.000 1.058 392 F HN 0.011 nan 8.300 nan 0.000 0.556 393 Q N 4.828 124.301 119.800 -0.545 0.000 2.368 393 Q HA 0.247 4.586 4.340 -0.002 0.000 0.263 393 Q C -0.239 175.438 176.000 -0.539 0.000 1.009 393 Q CA -0.760 54.857 55.803 -0.309 0.000 0.818 393 Q CB 1.713 30.416 28.738 -0.057 0.000 1.239 393 Q HN 0.692 nan 8.270 nan 0.000 0.464 394 S N 1.332 116.846 115.700 -0.309 0.000 2.585 394 S HA 0.471 4.940 4.470 -0.002 0.000 0.273 394 S C 1.222 175.811 174.600 -0.020 0.000 1.339 394 S CA 1.032 59.138 58.200 -0.157 0.000 1.028 394 S CB 0.575 63.766 63.200 -0.016 0.000 0.906 394 S HN 0.951 nan 8.310 nan 0.000 0.528 395 G N 2.565 111.377 108.800 0.020 0.000 2.320 395 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.242 395 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.242 395 G C 0.541 175.144 174.900 -0.495 0.000 1.033 395 G CA 0.716 45.739 45.100 -0.130 0.000 0.620 395 G HN 0.670 nan 8.290 nan 0.000 0.517 396 F N 1.138 121.082 119.950 -0.009 0.000 2.536 396 F HA 0.354 4.880 4.527 -0.002 0.000 0.278 396 F C 1.395 177.181 175.800 -0.024 0.000 0.945 396 F CA 0.300 58.288 58.000 -0.020 0.000 1.244 396 F CB -0.139 38.838 39.000 -0.039 0.000 1.118 396 F HN -0.057 nan 8.300 nan 0.000 0.725 397 D N 1.222 121.661 120.400 0.065 0.000 2.360 397 D HA 0.469 5.108 4.640 -0.002 0.000 0.242 397 D C 0.137 176.562 176.300 0.209 0.000 1.184 397 D CA 0.368 54.414 54.000 0.077 0.000 0.930 397 D CB 0.712 41.509 40.800 -0.006 0.000 1.161 397 D HN 0.143 nan 8.370 nan 0.000 0.447 398 K N 0.566 121.191 120.400 0.376 0.000 2.525 398 K HA 0.497 4.816 4.320 -0.002 0.000 0.254 398 K C -0.666 176.251 176.600 0.529 0.000 0.934 398 K CA -0.648 55.888 56.287 0.415 0.000 0.802 398 K CB 0.743 33.395 32.500 0.254 0.000 1.295 398 K HN 0.449 nan 8.250 nan 0.000 0.433 399 I N 2.788 123.659 120.570 0.502 0.000 2.297 399 I HA 0.181 4.349 4.170 -0.002 0.000 0.291 399 I C -0.366 175.993 176.117 0.403 0.000 1.033 399 I CA -0.607 60.995 61.300 0.504 0.000 1.253 399 I CB 1.458 39.658 38.000 0.333 0.000 1.396 399 I HN 0.701 nan 8.210 nan 0.000 0.476 400 D N 7.549 128.217 120.400 0.446 0.000 2.313 400 D HA 0.263 4.902 4.640 -0.002 0.000 0.239 400 D C 0.298 176.808 176.300 0.351 0.000 1.142 400 D CA -0.107 54.100 54.000 0.345 0.000 0.847 400 D CB 1.524 42.511 40.800 0.312 0.000 1.082 400 D HN 0.483 nan 8.370 nan 0.000 0.480 401 L N 2.942 124.289 121.223 0.206 0.000 2.906 401 L HA 0.025 4.364 4.340 -0.002 0.000 0.255 401 L C 2.351 179.224 176.870 0.005 0.000 1.166 401 L CA -0.022 54.876 54.840 0.096 0.000 0.977 401 L CB 0.341 42.423 42.059 0.039 0.000 1.313 401 L HN 0.418 nan 8.230 nan 0.000 0.549 402 T N -2.104 112.469 114.554 0.032 0.000 2.869 402 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 402 T C 1.878 176.474 174.700 -0.173 0.000 1.082 402 T CA 1.283 63.368 62.100 -0.025 0.000 1.123 402 T CB -0.085 68.803 68.868 0.034 0.000 0.856 402 T HN 0.306 nan 8.240 nan 0.000 0.499 403 A N 1.128 123.763 122.820 -0.307 0.000 1.969 403 A HA 0.206 4.525 4.320 -0.002 0.000 0.218 403 A C 2.309 179.658 177.584 -0.392 0.000 1.169 403 A CA 1.260 52.906 52.037 -0.651 0.000 0.635 403 A CB -0.527 17.926 19.000 -0.911 0.000 0.810 403 A HN 0.667 nan 8.150 nan 0.000 0.445 404 I N -0.934 119.446 120.570 -0.316 0.000 2.729 404 I HA -0.081 4.088 4.170 -0.002 0.000 0.256 404 I C 2.572 178.504 176.117 -0.309 0.000 1.115 404 I CA 1.465 62.516 61.300 -0.415 0.000 1.446 404 I CB -0.435 37.102 38.000 -0.772 0.000 1.176 404 I HN 0.410 nan 8.210 nan 0.000 0.446 405 T N -2.123 112.335 114.554 -0.159 0.000 3.067 405 T HA 0.035 4.384 4.350 -0.002 0.000 0.261 405 T C 0.969 175.645 174.700 -0.040 0.000 1.110 405 T CA 0.103 62.186 62.100 -0.028 0.000 1.113 405 T CB -0.201 68.701 68.868 0.057 0.000 0.917 405 T HN 0.276 nan 8.240 nan 0.000 0.499 406 K N 1.270 121.628 120.400 -0.070 0.000 3.088 406 K HA -0.133 4.186 4.320 -0.002 0.000 0.273 406 K C -0.166 176.426 176.600 -0.014 0.000 1.111 406 K CA 0.524 56.781 56.287 -0.050 0.000 0.803 406 K CB -1.683 30.787 32.500 -0.049 0.000 1.226 406 K HN 0.350 nan 8.250 nan 0.000 0.485 407 L N -3.203 118.021 121.223 0.000 0.000 4.351 407 L HA -0.187 4.152 4.340 -0.002 0.000 0.410 407 L C 1.483 178.364 176.870 0.018 0.000 1.150 407 L CA 1.558 56.410 54.840 0.020 0.000 0.961 407 L CB -2.450 39.625 42.059 0.026 0.000 2.130 407 L HN 0.613 nan 8.230 nan 0.000 0.787 408 G N -0.635 108.171 108.800 0.011 0.000 2.920 408 G HA2 0.410 4.369 3.960 -0.002 0.000 0.208 408 G HA3 0.410 4.369 3.960 -0.002 0.000 0.208 408 G C 1.090 175.993 174.900 0.006 0.000 1.159 408 G CA 1.032 46.137 45.100 0.008 0.000 0.784 408 G HN 1.184 nan 8.290 nan 0.000 0.535 409 G N -0.948 107.859 108.800 0.011 0.000 2.814 409 G HA2 -0.141 3.818 3.960 -0.002 0.000 0.677 409 G HA3 -0.141 3.818 3.960 -0.002 0.000 0.677 409 G C -0.502 174.360 174.900 -0.062 0.000 1.429 409 G CA -0.379 44.722 45.100 0.002 0.000 0.868 409 G HN 0.524 nan 8.290 nan 0.000 0.553 410 L N -0.126 121.015 121.223 -0.137 0.000 2.301 410 L HA 0.621 4.959 4.340 -0.002 0.000 0.264 410 L C 0.135 176.819 176.870 -0.310 0.000 1.016 410 L CA -1.119 53.525 54.840 -0.327 0.000 0.821 410 L CB 2.292 43.979 42.059 -0.620 0.000 1.346 410 L HN 0.654 nan 8.230 nan 0.000 0.429 411 N N 0.771 119.280 118.700 -0.318 0.000 2.898 411 N HA 0.313 5.052 4.740 -0.002 0.000 0.245 411 N C -1.117 174.299 175.510 -0.158 0.000 1.185 411 N CA -0.417 52.539 53.050 -0.157 0.000 0.879 411 N CB 0.086 38.524 38.487 -0.081 0.000 1.157 411 N HN 0.240 nan 8.380 nan 0.000 0.503 412 F N 2.069 122.019 119.950 0.001 0.000 2.590 412 F HA 0.096 4.621 4.527 -0.002 0.000 0.389 412 F C 1.111 176.912 175.800 0.001 0.000 1.049 412 F CA 0.142 58.141 58.000 -0.001 0.000 1.199 412 F CB 0.140 39.135 39.000 -0.009 0.000 1.058 412 F HN 0.103 nan 8.300 nan 0.000 0.556 413 V N -0.306 119.695 119.914 0.145 0.000 3.182 413 V HA 0.509 4.628 4.120 -0.002 0.000 0.308 413 V C -0.253 175.854 176.094 0.022 0.000 1.240 413 V CA -0.861 61.486 62.300 0.078 0.000 1.063 413 V CB 2.024 33.887 31.823 0.067 0.000 1.076 413 V HN 0.421 nan 8.190 nan 0.000 0.446 414 D N 0.828 121.223 120.400 -0.007 0.000 2.271 414 D HA 0.519 5.158 4.640 -0.002 0.000 0.206 414 D C 0.604 176.834 176.300 -0.117 0.000 0.967 414 D CA 1.770 55.741 54.000 -0.049 0.000 0.867 414 D CB 0.726 41.511 40.800 -0.025 0.000 0.960 414 D HN 1.065 nan 8.370 nan 0.000 0.509 415 A N -0.473 122.286 122.820 -0.102 0.000 2.539 415 A HA 0.542 4.860 4.320 -0.002 0.000 0.296 415 A C -1.086 176.475 177.584 -0.038 0.000 1.073 415 A CA -0.704 51.246 52.037 -0.145 0.000 0.700 415 A CB 0.721 19.686 19.000 -0.058 0.000 1.296 415 A HN 0.004 nan 8.150 nan 0.000 0.405 416 F N 1.459 121.406 119.950 -0.005 0.000 2.504 416 F HA 0.209 4.735 4.527 -0.002 0.000 0.369 416 F C 1.904 177.708 175.800 0.006 0.000 1.082 416 F CA 0.620 58.614 58.000 -0.010 0.000 1.216 416 F CB 1.323 40.309 39.000 -0.024 0.000 1.108 416 F HN 0.704 nan 8.300 nan 0.000 0.554 417 T N -0.387 114.321 114.554 0.256 0.000 3.163 417 T HA 0.260 4.609 4.350 -0.002 0.000 0.252 417 T C 1.258 176.014 174.700 0.093 0.000 1.056 417 T CA 0.202 62.415 62.100 0.189 0.000 0.947 417 T CB 0.028 69.042 68.868 0.243 0.000 1.016 417 T HN 1.014 nan 8.240 nan 0.000 0.554 418 G N 1.562 110.367 108.800 0.009 0.000 2.198 418 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 418 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 418 G C -0.212 174.513 174.900 -0.291 0.000 1.025 418 G CA 0.098 45.113 45.100 -0.142 0.000 0.769 418 G HN 0.727 nan 8.290 nan 0.000 0.507 419 H N -0.072 118.959 119.070 -0.064 0.000 2.505 419 H HA 0.613 5.168 4.556 -0.002 0.000 0.338 419 H C 0.677 175.938 175.328 -0.112 0.000 1.057 419 H CA -0.046 55.962 56.048 -0.066 0.000 1.202 419 H CB 1.729 31.468 29.762 -0.039 0.000 1.466 419 H HN 0.514 nan 8.280 nan 0.000 0.499 420 A N 1.449 124.266 122.820 -0.006 0.000 2.483 420 A HA 0.394 4.713 4.320 -0.002 0.000 0.238 420 A C 1.320 178.853 177.584 -0.085 0.000 1.070 420 A CA 0.718 52.714 52.037 -0.069 0.000 0.770 420 A CB -0.355 18.628 19.000 -0.030 0.000 1.008 420 A HN 1.060 nan 8.150 nan 0.000 0.497 421 G N 1.397 110.084 108.800 -0.188 0.000 2.136 421 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.242 421 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.242 421 G C -0.320 174.423 174.900 -0.262 0.000 0.989 421 G CA 0.282 45.240 45.100 -0.237 0.000 0.682 421 G HN 0.846 nan 8.290 nan 0.000 0.522 422 D N 1.039 121.297 120.400 -0.236 0.000 2.313 422 D HA 0.682 5.321 4.640 -0.002 0.000 0.239 422 D C 0.481 176.760 176.300 -0.036 0.000 1.142 422 D CA 0.982 54.923 54.000 -0.098 0.000 0.847 422 D CB 1.317 42.148 40.800 0.052 0.000 1.082 422 D HN 0.697 nan 8.370 nan 0.000 0.480 423 A N 2.839 125.600 122.820 -0.099 0.000 2.384 423 A HA 0.844 5.162 4.320 -0.002 0.000 0.312 423 A C -0.707 176.900 177.584 0.038 0.000 1.113 423 A CA -0.678 51.320 52.037 -0.064 0.000 0.779 423 A CB 1.046 19.803 19.000 -0.406 0.000 1.307 423 A HN 0.532 nan 8.150 nan 0.000 0.436 424 I N 1.262 121.869 120.570 0.061 0.000 2.497 424 I HA 0.305 4.474 4.170 -0.002 0.000 0.284 424 I C -0.975 175.164 176.117 0.037 0.000 1.060 424 I CA -0.776 60.532 61.300 0.014 0.000 1.071 424 I CB 2.008 39.882 38.000 -0.211 0.000 1.216 424 I HN 0.257 nan 8.210 nan 0.000 0.442 425 V N 4.554 124.522 119.914 0.090 0.000 2.368 425 V HA 0.379 4.498 4.120 -0.002 0.000 0.266 425 V C 0.416 176.482 176.094 -0.047 0.000 1.045 425 V CA -0.024 62.280 62.300 0.006 0.000 0.899 425 V CB 0.777 32.576 31.823 -0.039 0.000 1.006 425 V HN 0.773 nan 8.190 nan 0.000 0.470 426 S N 3.420 119.071 115.700 -0.082 0.000 2.664 426 S HA 0.836 5.305 4.470 -0.002 0.000 0.304 426 S C -1.264 173.254 174.600 -0.135 0.000 1.099 426 S CA -0.494 57.640 58.200 -0.111 0.000 1.003 426 S CB 1.949 65.065 63.200 -0.140 0.000 1.092 426 S HN 0.684 nan 8.310 nan 0.000 0.525 427 Y N 0.931 120.996 120.300 -0.392 0.000 2.544 427 Y HA 0.432 4.981 4.550 -0.002 0.000 0.342 427 Y C -1.280 174.357 175.900 -0.440 0.000 1.062 427 Y CA -0.767 57.083 58.100 -0.416 0.000 1.023 427 Y CB 1.340 39.690 38.460 -0.184 0.000 1.308 427 Y HN 0.755 nan 8.280 nan 0.000 0.457 428 H N 4.446 123.075 119.070 -0.736 0.000 2.379 428 H HA 0.257 4.812 4.556 -0.001 0.000 0.229 428 H C 1.215 176.125 175.328 -0.697 0.000 1.423 428 H CA 0.456 56.189 56.048 -0.525 0.000 1.375 428 H CB 0.692 30.278 29.762 -0.294 0.000 1.592 428 H HN 0.959 nan 8.280 nan 0.000 0.507 429 Q N 1.592 120.930 119.800 -0.769 0.000 2.188 429 Q HA -0.251 4.088 4.340 -0.002 0.000 0.217 429 Q C 1.831 177.732 176.000 -0.164 0.000 1.018 429 Q CA 2.289 57.871 55.803 -0.369 0.000 0.910 429 Q CB -0.976 27.781 28.738 0.033 0.000 0.979 429 Q HN 0.654 nan 8.270 nan 0.000 0.413 430 A N 0.371 123.123 122.820 -0.113 0.000 2.711 430 A HA 0.460 4.778 4.320 -0.002 0.000 0.242 430 A C 1.039 178.580 177.584 -0.071 0.000 1.607 430 A CA 1.023 53.021 52.037 -0.065 0.000 1.370 430 A CB -0.833 18.137 19.000 -0.051 0.000 0.934 430 A HN 1.711 nan 8.150 nan 0.000 0.628 431 S N -1.854 113.795 115.700 -0.084 0.000 4.683 431 S HA -0.102 4.367 4.470 -0.002 0.000 0.039 431 S C -0.088 174.467 174.600 -0.076 0.000 0.860 431 S CA 0.138 58.300 58.200 -0.063 0.000 0.906 431 S CB -2.526 60.640 63.200 -0.056 0.000 0.361 431 S HN 0.881 nan 8.310 nan 0.000 0.802 432 N N 1.324 119.959 118.700 -0.108 0.000 2.726 432 N HA -0.177 4.562 4.740 -0.002 0.000 0.287 432 N C -0.209 175.275 175.510 -0.042 0.000 1.052 432 N CA 0.836 53.854 53.050 -0.054 0.000 0.805 432 N CB -0.968 37.566 38.487 0.080 0.000 0.944 432 N HN 1.291 nan 8.380 nan 0.000 0.574 433 A N 1.521 124.218 122.820 -0.205 0.000 2.429 433 A HA 0.679 4.998 4.320 -0.002 0.000 0.289 433 A C 0.236 177.735 177.584 -0.141 0.000 1.043 433 A CA 0.051 52.030 52.037 -0.096 0.000 0.722 433 A CB 1.583 20.555 19.000 -0.048 0.000 1.243 433 A HN 0.462 nan 8.150 nan 0.000 0.415 434 G N 0.503 109.307 108.800 0.007 0.000 2.552 434 G HA2 0.759 4.718 3.960 -0.002 0.000 0.324 434 G HA3 0.759 4.718 3.960 -0.002 0.000 0.324 434 G C -0.244 174.563 174.900 -0.154 0.000 1.217 434 G CA -0.088 44.994 45.100 -0.029 0.000 0.989 434 G HN 1.969 nan 8.290 nan 0.000 0.490 435 S N -0.878 114.721 115.700 -0.167 0.000 2.626 435 S HA 0.429 4.898 4.470 -0.002 0.000 0.275 435 S C -1.431 173.091 174.600 -0.129 0.000 1.175 435 S CA -0.705 57.399 58.200 -0.159 0.000 0.982 435 S CB 1.484 64.613 63.200 -0.118 0.000 1.093 435 S HN 0.924 nan 8.310 nan 0.000 0.472 436 L N 3.261 124.399 121.223 -0.141 0.000 2.265 436 L HA 0.568 4.907 4.340 -0.002 0.000 0.288 436 L C -0.334 176.527 176.870 -0.016 0.000 1.058 436 L CA 0.395 55.202 54.840 -0.056 0.000 0.809 436 L CB 0.853 42.886 42.059 -0.044 0.000 1.179 436 L HN 0.865 nan 8.230 nan 0.000 0.429 437 Q N 3.797 123.625 119.800 0.046 0.000 2.345 437 Q HA 0.793 5.132 4.340 -0.002 0.000 0.268 437 Q C -1.423 174.697 176.000 0.199 0.000 1.054 437 Q CA -0.975 54.907 55.803 0.133 0.000 0.835 437 Q CB 2.995 31.805 28.738 0.121 0.000 1.339 437 Q HN 0.511 nan 8.270 nan 0.000 0.447 438 V N 0.541 120.564 119.914 0.182 0.000 3.114 438 V HA 0.296 4.415 4.120 -0.002 0.000 0.308 438 V C -1.365 174.499 176.094 -0.384 0.000 1.168 438 V CA -0.729 61.459 62.300 -0.186 0.000 1.015 438 V CB 2.429 33.849 31.823 -0.671 0.000 1.050 438 V HN 0.751 nan 8.190 nan 0.000 0.433 439 D N 0.999 120.995 120.400 -0.674 0.000 2.412 439 D HA 0.381 5.019 4.640 -0.002 0.000 0.276 439 D C 0.260 176.279 176.300 -0.468 0.000 1.196 439 D CA -0.311 53.283 54.000 -0.678 0.000 0.905 439 D CB 0.640 40.835 40.800 -1.009 0.000 1.081 439 D HN 0.275 nan 8.370 nan 0.000 0.502 440 F N 0.918 120.753 119.950 -0.192 0.000 2.206 440 F HA -0.112 4.414 4.527 -0.001 0.000 0.298 440 F C 2.688 178.411 175.800 -0.128 0.000 1.090 440 F CA 1.080 58.987 58.000 -0.156 0.000 1.323 440 F CB -0.280 38.636 39.000 -0.140 0.000 1.028 440 F HN 0.324 nan 8.300 nan 0.000 0.492 441 S N -0.770 114.957 115.700 0.045 0.000 2.496 441 S HA 0.205 4.674 4.470 -0.002 0.000 0.224 441 S C 1.876 176.439 174.600 -0.063 0.000 0.996 441 S CA 0.511 58.708 58.200 -0.005 0.000 0.927 441 S CB -0.480 62.714 63.200 -0.010 0.000 0.774 441 S HN 0.570 nan 8.310 nan 0.000 0.524 442 G N 0.096 108.818 108.800 -0.129 0.000 2.160 442 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.251 442 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.251 442 G C 0.758 175.567 174.900 -0.152 0.000 1.008 442 G CA 0.863 45.873 45.100 -0.151 0.000 0.724 442 G HN 1.150 nan 8.290 nan 0.000 0.514 443 Q N -0.812 118.900 119.800 -0.146 0.000 2.482 443 Q HA 0.507 4.846 4.340 -0.002 0.000 0.209 443 Q C 2.936 178.871 176.000 -0.109 0.000 0.961 443 Q CA 1.891 57.629 55.803 -0.109 0.000 0.945 443 Q CB -0.336 28.357 28.738 -0.075 0.000 1.012 443 Q HN 2.581 nan 8.270 nan 0.000 0.515 444 G N -2.105 106.600 108.800 -0.159 0.000 2.232 444 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.226 444 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.226 444 G C 0.465 175.354 174.900 -0.019 0.000 0.996 444 G CA 0.599 45.649 45.100 -0.083 0.000 0.626 444 G HN 1.374 nan 8.290 nan 0.000 0.509 445 V N 0.528 120.383 119.914 -0.097 0.000 3.126 445 V HA 0.903 5.022 4.120 -0.002 0.000 0.314 445 V C 0.558 176.563 176.094 -0.147 0.000 1.138 445 V CA 0.167 62.493 62.300 0.042 0.000 1.034 445 V CB 1.786 33.644 31.823 0.058 0.000 1.075 445 V HN 1.658 nan 8.190 nan 0.000 0.442 446 A N 1.900 124.820 122.820 0.167 0.000 2.407 446 A HA 0.504 4.823 4.320 -0.002 0.000 0.248 446 A C 0.274 177.880 177.584 0.036 0.000 1.082 446 A CA 0.491 52.610 52.037 0.138 0.000 0.785 446 A CB 0.081 19.274 19.000 0.321 0.000 1.020 446 A HN 1.057 nan 8.150 nan 0.000 0.489 447 D N -0.446 119.981 120.400 0.044 0.000 2.510 447 D HA 0.159 4.798 4.640 -0.002 0.000 0.234 447 D C -0.387 176.053 176.300 0.234 0.000 1.178 447 D CA 0.058 54.122 54.000 0.107 0.000 0.816 447 D CB 0.033 40.888 40.800 0.093 0.000 1.143 447 D HN 0.318 nan 8.370 nan 0.000 0.526 448 F N 0.786 120.763 119.950 0.045 0.000 2.574 448 F HA 0.628 5.154 4.527 -0.002 0.000 0.313 448 F C -2.210 173.579 175.800 -0.017 0.000 1.130 448 F CA -1.071 56.962 58.000 0.055 0.000 0.936 448 F CB 2.014 41.132 39.000 0.196 0.000 1.219 448 F HN -0.136 nan 8.300 nan 0.000 0.445 449 L N 6.624 127.521 121.223 -0.543 0.000 2.482 449 L HA 0.824 5.163 4.340 -0.002 0.000 0.263 449 L C -1.903 174.615 176.870 -0.587 0.000 0.957 449 L CA -0.525 54.079 54.840 -0.392 0.000 0.836 449 L CB 2.200 44.152 42.059 -0.179 0.000 1.324 449 L HN 0.476 nan 8.230 nan 0.000 0.406 450 V N 2.138 121.776 119.914 -0.459 0.000 2.638 450 V HA 0.645 4.764 4.120 -0.002 0.000 0.306 450 V C -0.195 175.729 176.094 -0.282 0.000 1.052 450 V CA -0.368 61.681 62.300 -0.419 0.000 0.885 450 V CB 2.159 33.684 31.823 -0.497 0.000 0.999 450 V HN 0.816 nan 8.190 nan 0.000 0.424 451 T N 0.533 114.947 114.554 -0.233 0.000 2.859 451 T HA 0.802 5.151 4.350 -0.002 0.000 0.281 451 T C -0.072 174.490 174.700 -0.230 0.000 1.005 451 T CA -0.311 61.671 62.100 -0.197 0.000 1.025 451 T CB 1.814 70.600 68.868 -0.137 0.000 0.977 451 T HN 0.886 nan 8.240 nan 0.000 0.458 452 T N -0.885 113.538 114.554 -0.218 0.000 2.883 452 T HA 0.740 5.089 4.350 -0.002 0.000 0.284 452 T C -0.854 173.792 174.700 -0.090 0.000 1.041 452 T CA -0.849 61.129 62.100 -0.203 0.000 1.007 452 T CB 1.446 70.155 68.868 -0.265 0.000 1.220 452 T HN 0.632 nan 8.240 nan 0.000 0.552 453 V N 0.914 120.810 119.914 -0.029 0.000 2.482 453 V HA 0.772 4.891 4.120 -0.002 0.000 0.295 453 V C 0.502 176.669 176.094 0.122 0.000 1.026 453 V CA 0.304 62.615 62.300 0.017 0.000 0.856 453 V CB 0.421 32.222 31.823 -0.037 0.000 1.001 453 V HN 1.646 nan 8.190 nan 0.000 0.424 454 G N 3.993 112.908 108.800 0.192 0.000 2.617 454 G HA2 0.001 3.960 3.960 -0.002 0.000 0.686 454 G HA3 0.001 3.960 3.960 -0.002 0.000 0.686 454 G C -0.861 174.217 174.900 0.297 0.000 1.214 454 G CA -0.645 44.601 45.100 0.243 0.000 0.796 454 G HN 0.893 nan 8.290 nan 0.000 0.654 455 Q N -0.871 119.029 119.800 0.166 0.000 2.337 455 Q HA 0.493 4.832 4.340 -0.002 0.000 0.270 455 Q C 0.171 176.282 176.000 0.186 0.000 1.002 455 Q CA 0.186 55.964 55.803 -0.041 0.000 0.888 455 Q CB 1.472 30.023 28.738 -0.310 0.000 1.222 455 Q HN 1.784 nan 8.270 nan 0.000 0.400 456 V N 3.801 123.736 119.914 0.036 0.000 2.444 456 V HA 0.863 4.982 4.120 -0.002 0.000 0.294 456 V C -0.890 175.099 176.094 -0.175 0.000 1.022 456 V CA -0.094 62.240 62.300 0.056 0.000 0.850 456 V CB 1.070 32.699 31.823 -0.323 0.000 0.992 456 V HN 0.943 nan 8.190 nan 0.000 0.426 457 A N 4.126 126.748 122.820 -0.330 0.000 2.256 457 A HA 0.630 4.949 4.320 -0.002 0.000 0.318 457 A C 1.307 178.524 177.584 -0.611 0.000 1.103 457 A CA 0.163 51.807 52.037 -0.654 0.000 0.860 457 A CB 1.292 19.390 19.000 -1.504 0.000 1.182 457 A HN 1.434 nan 8.150 nan 0.000 0.501 458 T N -2.050 112.109 114.554 -0.659 0.000 2.962 458 T HA -0.181 4.168 4.350 -0.002 0.000 0.270 458 T C 1.343 175.733 174.700 -0.516 0.000 1.088 458 T CA 2.016 63.569 62.100 -0.911 0.000 1.127 458 T CB -0.739 67.287 68.868 -1.403 0.000 0.883 458 T HN 0.809 nan 8.240 nan 0.000 0.493 459 Y N 1.279 121.441 120.300 -0.230 0.000 2.457 459 Y HA 0.277 4.826 4.550 -0.002 0.000 0.292 459 Y C 1.439 177.344 175.900 0.008 0.000 1.125 459 Y CA 0.109 58.153 58.100 -0.093 0.000 1.254 459 Y CB -0.737 37.671 38.460 -0.087 0.000 1.012 459 Y HN 0.120 nan 8.280 nan 0.000 0.555 460 D N 1.026 121.384 120.400 -0.070 0.000 2.378 460 D HA 0.062 4.701 4.640 -0.002 0.000 0.227 460 D C -0.190 176.236 176.300 0.210 0.000 1.012 460 D CA 0.595 54.675 54.000 0.132 0.000 0.905 460 D CB 0.029 40.951 40.800 0.203 0.000 0.895 460 D HN 0.335 nan 8.370 nan 0.000 0.532 461 I N 0.418 121.096 120.570 0.179 0.000 2.412 461 I HA 0.100 4.269 4.170 -0.002 0.000 0.296 461 I C -0.173 176.087 176.117 0.238 0.000 0.987 461 I CA -0.790 60.659 61.300 0.248 0.000 1.180 461 I CB 2.215 40.440 38.000 0.375 0.000 1.340 461 I HN -0.363 nan 8.210 nan 0.000 0.455 462 V N 6.087 126.132 119.914 0.217 0.000 2.350 462 V HA 0.925 5.044 4.120 -0.002 0.000 0.285 462 V C 0.019 176.204 176.094 0.151 0.000 1.014 462 V CA -0.261 62.146 62.300 0.179 0.000 0.831 462 V CB 0.643 32.572 31.823 0.176 0.000 1.000 462 V HN 0.926 nan 8.190 nan 0.000 0.433 463 A N 0.000 122.894 122.820 0.123 0.000 2.254 463 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 463 A CA 0.000 52.085 52.037 0.080 0.000 0.836 463 A CB 0.000 19.036 19.000 0.061 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486