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 1o0q_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 0.000 174.929 174.900 0.048 0.000 0.946 3 G CA 0.000 45.127 45.100 0.045 0.000 0.502 4 T N -1.972 112.636 114.554 0.090 0.000 2.907 4 T HA 0.743 5.092 4.350 -0.002 0.000 0.290 4 T C 0.625 175.417 174.700 0.154 0.000 1.066 4 T CA 0.530 62.700 62.100 0.117 0.000 1.012 4 T CB 1.249 70.242 68.868 0.209 0.000 1.184 4 T HN 1.810 nan 8.240 nan 0.000 0.522 5 S N 0.629 116.436 115.700 0.179 0.000 2.600 5 S HA 0.243 4.712 4.470 -0.002 0.000 0.265 5 S C 1.631 176.340 174.600 0.182 0.000 1.325 5 S CA -0.020 58.281 58.200 0.168 0.000 1.002 5 S CB 0.557 63.864 63.200 0.180 0.000 0.921 5 S HN 1.265 nan 8.310 nan 0.000 0.554 6 S N 1.202 116.980 115.700 0.130 0.000 2.423 6 S HA -0.037 4.432 4.470 -0.002 0.000 0.231 6 S C 2.004 176.664 174.600 0.100 0.000 1.014 6 S CA 0.580 58.841 58.200 0.101 0.000 0.965 6 S CB -1.213 62.029 63.200 0.069 0.000 0.785 6 S HN 1.105 nan 8.310 nan 0.000 0.495 7 A N 1.632 124.528 122.820 0.127 0.000 1.883 7 A HA 0.014 4.333 4.320 -0.002 0.000 0.217 7 A C 1.971 179.641 177.584 0.144 0.000 1.186 7 A CA 1.604 53.714 52.037 0.122 0.000 0.624 7 A CB -1.142 17.948 19.000 0.150 0.000 0.822 7 A HN 0.600 nan 8.150 nan 0.000 0.444 8 F N 1.225 121.237 119.950 0.103 0.000 2.113 8 F HA -0.112 4.413 4.527 -0.002 0.000 0.297 8 F C 2.432 178.277 175.800 0.074 0.000 1.103 8 F CA 2.231 60.298 58.000 0.112 0.000 1.248 8 F CB -0.818 38.263 39.000 0.134 0.000 0.999 8 F HN 0.191 nan 8.300 nan 0.000 0.475 9 T N 0.524 115.065 114.554 -0.022 0.000 2.737 9 T HA -0.269 4.080 4.350 -0.002 0.000 0.269 9 T C 1.842 176.451 174.700 -0.151 0.000 1.040 9 T CA 1.962 64.002 62.100 -0.100 0.000 1.142 9 T CB -0.337 68.567 68.868 0.060 0.000 0.861 9 T HN 0.452 nan 8.240 nan 0.000 0.456 10 Q N -0.227 119.518 119.800 -0.091 0.000 2.119 10 Q HA -0.021 4.317 4.340 -0.002 0.000 0.201 10 Q C 2.311 178.251 176.000 -0.100 0.000 0.972 10 Q CA 0.908 56.670 55.803 -0.068 0.000 0.847 10 Q CB -0.131 28.582 28.738 -0.042 0.000 0.903 10 Q HN 0.422 nan 8.270 nan 0.000 0.433 11 I N 0.937 121.386 120.570 -0.202 0.000 2.202 11 I HA -0.223 3.946 4.170 -0.002 0.000 0.242 11 I C 1.953 177.850 176.117 -0.368 0.000 1.091 11 I CA 1.450 62.600 61.300 -0.250 0.000 1.368 11 I CB -0.951 36.853 38.000 -0.326 0.000 1.058 11 I HN 0.222 nan 8.210 nan 0.000 0.410 12 D N 0.867 120.887 120.400 -0.633 0.000 2.117 12 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 12 D C 1.922 178.149 176.300 -0.122 0.000 0.987 12 D CA 1.483 55.194 54.000 -0.482 0.000 0.829 12 D CB -0.090 40.340 40.800 -0.617 0.000 0.961 12 D HN 0.244 nan 8.370 nan 0.000 0.460 13 N N -1.248 117.411 118.700 -0.067 0.000 2.058 13 N HA -0.193 4.546 4.740 -0.002 0.000 0.191 13 N C 1.642 177.246 175.510 0.155 0.000 1.037 13 N CA 1.203 54.300 53.050 0.079 0.000 0.848 13 N CB -0.438 38.096 38.487 0.078 0.000 1.021 13 N HN 0.168 nan 8.380 nan 0.000 0.422 14 F N 0.824 120.745 119.950 -0.048 0.000 2.134 14 F HA -0.004 4.521 4.527 -0.002 0.000 0.299 14 F C 2.597 178.412 175.800 0.025 0.000 1.097 14 F CA 1.316 59.298 58.000 -0.031 0.000 1.264 14 F CB -1.083 37.867 39.000 -0.083 0.000 1.001 14 F HN 0.041 nan 8.300 nan 0.000 0.479 15 S N -1.000 114.566 115.700 -0.223 0.000 2.402 15 S HA -0.231 4.238 4.470 -0.002 0.000 0.233 15 S C 1.891 176.237 174.600 -0.422 0.000 1.030 15 S CA 1.687 59.641 58.200 -0.410 0.000 1.003 15 S CB -0.547 62.370 63.200 -0.471 0.000 0.813 15 S HN 0.595 nan 8.310 nan 0.000 0.477 16 H N -1.636 117.381 119.070 -0.089 0.000 2.705 16 H HA 0.205 4.760 4.556 -0.002 0.000 0.269 16 H C 1.364 176.669 175.328 -0.038 0.000 0.998 16 H CA -0.035 55.985 56.048 -0.047 0.000 1.193 16 H CB -0.359 29.372 29.762 -0.052 0.000 1.485 16 H HN 0.470 nan 8.280 nan 0.000 0.521 17 F N 1.011 120.878 119.950 -0.138 0.000 2.192 17 F HA -0.277 4.248 4.527 -0.002 0.000 0.301 17 F C 0.949 176.509 175.800 -0.400 0.000 1.079 17 F CA 1.529 59.348 58.000 -0.302 0.000 1.303 17 F CB 0.009 38.738 39.000 -0.452 0.000 1.024 17 F HN 0.046 nan 8.300 nan 0.000 0.494 18 Y N -0.388 120.015 120.300 0.171 0.000 2.555 18 Y HA 0.187 4.735 4.550 -0.002 0.000 0.259 18 Y C 0.281 176.308 175.900 0.210 0.000 1.179 18 Y CA -1.167 57.045 58.100 0.186 0.000 1.230 18 Y CB -0.736 37.902 38.460 0.297 0.000 1.146 18 Y HN -0.222 nan 8.280 nan 0.000 0.526 19 D N 1.840 122.383 120.400 0.238 0.000 2.571 19 D HA 0.027 4.666 4.640 -0.002 0.000 0.231 19 D C 0.210 176.693 176.300 0.305 0.000 1.133 19 D CA 0.766 54.904 54.000 0.231 0.000 0.862 19 D CB 0.584 41.467 40.800 0.138 0.000 1.179 19 D HN 0.271 nan 8.370 nan 0.000 0.474 20 R N 0.411 121.100 120.500 0.315 0.000 2.807 20 R HA 0.744 5.083 4.340 -0.002 0.000 0.276 20 R C 0.110 176.595 176.300 0.308 0.000 0.979 20 R CA -1.014 55.290 56.100 0.340 0.000 0.928 20 R CB 2.268 32.737 30.300 0.283 0.000 1.191 20 R HN 0.583 nan 8.270 nan 0.000 0.471 21 G N 1.168 110.145 108.800 0.295 0.000 2.712 21 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.686 21 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.686 21 G C -0.595 174.506 174.900 0.336 0.000 1.181 21 G CA -0.458 44.788 45.100 0.244 0.000 0.762 21 G HN 0.790 nan 8.290 nan 0.000 0.641 22 D N 0.629 121.159 120.400 0.217 0.000 2.708 22 D HA -0.202 4.437 4.640 -0.002 0.000 0.236 22 D C 0.630 177.091 176.300 0.270 0.000 1.146 22 D CA 2.465 56.580 54.000 0.191 0.000 0.662 22 D CB -1.203 39.678 40.800 0.134 0.000 1.059 22 D HN 1.635 nan 8.370 nan 0.000 0.428 23 H N -2.654 116.449 119.070 0.054 0.000 2.987 23 H HA 0.463 5.018 4.556 -0.002 0.000 0.316 23 H C -1.077 174.266 175.328 0.025 0.000 1.380 23 H CA -0.908 55.158 56.048 0.029 0.000 1.160 23 H CB 0.340 30.109 29.762 0.012 0.000 1.865 23 H HN -0.042 nan 8.280 nan 0.000 0.521 24 L N 1.511 122.713 121.223 -0.035 0.000 2.325 24 L HA 0.621 4.960 4.340 -0.002 0.000 0.279 24 L C -0.315 176.486 176.870 -0.115 0.000 1.054 24 L CA -1.207 53.569 54.840 -0.107 0.000 0.804 24 L CB 1.722 43.758 42.059 -0.037 0.000 1.200 24 L HN 0.322 nan 8.230 nan 0.000 0.436 25 V N 2.574 122.399 119.914 -0.148 0.000 2.569 25 V HA 0.303 4.422 4.120 -0.002 0.000 0.301 25 V C -0.266 175.795 176.094 -0.056 0.000 1.044 25 V CA -0.762 61.484 62.300 -0.090 0.000 0.874 25 V CB 1.637 33.391 31.823 -0.116 0.000 1.002 25 V HN 0.887 nan 8.190 nan 0.000 0.424 26 N N 3.540 122.228 118.700 -0.020 0.000 2.735 26 N HA -0.200 4.539 4.740 -0.002 0.000 0.248 26 N C 1.182 176.664 175.510 -0.046 0.000 1.083 26 N CA 1.580 54.635 53.050 0.008 0.000 0.703 26 N CB -1.055 37.511 38.487 0.132 0.000 1.005 26 N HN 1.667 nan 8.380 nan 0.000 0.550 27 G N -1.264 107.503 108.800 -0.056 0.000 2.166 27 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.260 27 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.260 27 G C 0.054 174.892 174.900 -0.104 0.000 0.986 27 G CA 1.260 46.318 45.100 -0.070 0.000 0.683 27 G HN 0.585 nan 8.290 nan 0.000 0.527 28 K N 0.507 120.828 120.400 -0.132 0.000 2.340 28 K HA 0.528 4.847 4.320 -0.002 0.000 0.244 28 K C -2.646 173.850 176.600 -0.174 0.000 0.973 28 K CA -2.238 53.943 56.287 -0.177 0.000 0.828 28 K CB 2.757 35.098 32.500 -0.265 0.000 1.226 28 K HN -0.044 nan 8.250 nan 0.000 0.437 29 P HA -0.037 nan 4.420 nan 0.000 0.271 29 P C -0.595 176.591 177.300 -0.190 0.000 1.216 29 P CA -0.108 62.919 63.100 -0.121 0.000 0.771 29 P CB 1.069 32.772 31.700 0.005 0.000 0.864 30 S N 3.685 119.288 115.700 -0.160 0.000 2.489 30 S HA 0.426 4.894 4.470 -0.002 0.000 0.277 30 S C -0.674 174.053 174.600 0.212 0.000 1.230 30 S CA -0.474 57.648 58.200 -0.129 0.000 1.053 30 S CB -0.573 62.359 63.200 -0.447 0.000 0.955 30 S HN 0.143 nan 8.310 nan 0.000 0.488 31 F N 3.122 123.078 119.950 0.009 0.000 2.443 31 F HA 0.403 4.929 4.527 -0.002 0.000 0.335 31 F C 1.313 177.115 175.800 0.002 0.000 1.104 31 F CA -1.345 56.633 58.000 -0.036 0.000 1.013 31 F CB 1.574 40.450 39.000 -0.206 0.000 1.136 31 F HN 0.736 nan 8.300 nan 0.000 0.470 32 T N -0.808 113.842 114.554 0.160 0.000 2.726 32 T HA 0.284 4.633 4.350 -0.002 0.000 0.294 32 T C 1.396 176.162 174.700 0.111 0.000 1.013 32 T CA -0.695 61.485 62.100 0.133 0.000 0.996 32 T CB 0.688 69.601 68.868 0.075 0.000 1.016 32 T HN 0.265 nan 8.240 nan 0.000 0.529 33 V N 1.188 121.185 119.914 0.137 0.000 2.282 33 V HA -0.188 3.930 4.120 -0.002 0.000 0.249 33 V C 2.565 178.693 176.094 0.056 0.000 1.057 33 V CA 2.253 64.632 62.300 0.132 0.000 1.032 33 V CB -0.886 31.021 31.823 0.140 0.000 0.645 33 V HN 0.859 nan 8.190 nan 0.000 0.447 34 D N -0.496 119.918 120.400 0.024 0.000 2.144 34 D HA -0.178 4.461 4.640 -0.002 0.000 0.199 34 D C 2.353 178.599 176.300 -0.090 0.000 0.984 34 D CA 1.207 55.194 54.000 -0.022 0.000 0.834 34 D CB -0.228 40.558 40.800 -0.023 0.000 0.955 34 D HN 0.554 nan 8.370 nan 0.000 0.465 35 Q N -0.029 119.681 119.800 -0.150 0.000 2.172 35 Q HA -0.046 4.293 4.340 -0.002 0.000 0.200 35 Q C 2.287 178.117 176.000 -0.282 0.000 0.964 35 Q CA 0.568 56.166 55.803 -0.343 0.000 0.855 35 Q CB 0.258 28.623 28.738 -0.621 0.000 0.918 35 Q HN 0.154 nan 8.270 nan 0.000 0.444 36 V N 0.699 120.528 119.914 -0.141 0.000 2.548 36 V HA -0.194 3.925 4.120 -0.002 0.000 0.249 36 V C 2.198 178.253 176.094 -0.065 0.000 1.055 36 V CA 1.544 63.755 62.300 -0.148 0.000 1.065 36 V CB -0.745 31.055 31.823 -0.038 0.000 0.681 36 V HN 0.350 nan 8.190 nan 0.000 0.462 37 A N 0.164 122.963 122.820 -0.034 0.000 1.902 37 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 37 A C 1.965 179.518 177.584 -0.050 0.000 1.181 37 A CA 2.097 54.124 52.037 -0.018 0.000 0.623 37 A CB -0.573 18.420 19.000 -0.010 0.000 0.818 37 A HN 0.525 nan 8.150 nan 0.000 0.443 38 D N -0.960 119.389 120.400 -0.085 0.000 2.097 38 D HA -0.146 4.493 4.640 -0.002 0.000 0.195 38 D C 2.080 178.337 176.300 -0.071 0.000 0.989 38 D CA 1.722 55.668 54.000 -0.091 0.000 0.827 38 D CB -0.444 40.278 40.800 -0.130 0.000 0.966 38 D HN 0.538 nan 8.370 nan 0.000 0.456 39 Q N 0.501 120.254 119.800 -0.078 0.000 2.061 39 Q HA -0.062 4.277 4.340 -0.002 0.000 0.204 39 Q C 1.988 177.992 176.000 0.007 0.000 0.984 39 Q CA 1.193 56.982 55.803 -0.023 0.000 0.846 39 Q CB -0.392 28.315 28.738 -0.051 0.000 0.902 39 Q HN 0.299 nan 8.270 nan 0.000 0.421 40 L N -0.042 121.183 121.223 0.003 0.000 2.551 40 L HA 0.004 4.342 4.340 -0.002 0.000 0.228 40 L C 1.228 178.083 176.870 -0.027 0.000 1.153 40 L CA 1.289 56.137 54.840 0.013 0.000 0.851 40 L CB -0.306 41.779 42.059 0.043 0.000 0.959 40 L HN 0.373 nan 8.230 nan 0.000 0.451 41 T N -4.362 110.166 114.554 -0.043 0.000 3.182 41 T HA 0.090 4.439 4.350 -0.002 0.000 0.277 41 T C 1.497 176.159 174.700 -0.063 0.000 1.013 41 T CA -0.595 61.461 62.100 -0.073 0.000 0.900 41 T CB -0.045 68.766 68.868 -0.095 0.000 1.098 41 T HN 0.348 nan 8.240 nan 0.000 0.543 42 R N 1.571 122.049 120.500 -0.037 0.000 2.341 42 R HA -0.018 4.321 4.340 -0.002 0.000 0.213 42 R C 1.981 178.265 176.300 -0.026 0.000 1.082 42 R CA 1.415 57.500 56.100 -0.025 0.000 1.017 42 R CB -0.718 29.583 30.300 0.001 0.000 0.860 42 R HN 0.478 nan 8.270 nan 0.000 0.473 43 S N -0.346 115.331 115.700 -0.039 0.000 2.470 43 S HA 0.127 4.596 4.470 -0.002 0.000 0.225 43 S C 1.624 176.193 174.600 -0.052 0.000 1.006 43 S CA 0.311 58.486 58.200 -0.041 0.000 0.934 43 S CB 0.062 63.227 63.200 -0.058 0.000 0.778 43 S HN 0.638 nan 8.310 nan 0.000 0.517 44 G N 0.869 109.630 108.800 -0.064 0.000 2.162 44 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.260 44 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.260 44 G C 0.196 175.055 174.900 -0.068 0.000 0.976 44 G CA 0.087 45.152 45.100 -0.058 0.000 0.655 44 G HN 1.341 nan 8.290 nan 0.000 0.533 45 A N -0.117 122.634 122.820 -0.115 0.000 2.331 45 A HA 0.924 5.243 4.320 -0.002 0.000 0.283 45 A C 0.533 177.975 177.584 -0.237 0.000 1.142 45 A CA 0.860 52.795 52.037 -0.170 0.000 0.812 45 A CB 1.025 19.893 19.000 -0.221 0.000 1.074 45 A HN 2.142 nan 8.150 nan 0.000 0.497 46 S N 0.898 116.415 115.700 -0.304 0.000 2.578 46 S HA 0.544 5.012 4.470 -0.002 0.000 0.272 46 S C -1.099 173.204 174.600 -0.494 0.000 1.145 46 S CA -0.864 57.153 58.200 -0.304 0.000 0.835 46 S CB 0.028 63.101 63.200 -0.213 0.000 1.104 46 S HN 0.708 nan 8.310 nan 0.000 0.458 47 W N 1.156 122.390 121.300 -0.110 0.000 2.150 47 W HA 0.501 5.160 4.660 -0.002 0.000 0.341 47 W C 0.659 177.005 176.519 -0.288 0.000 1.276 47 W CA 0.149 57.346 57.345 -0.246 0.000 1.238 47 W CB 0.409 29.792 29.460 -0.129 0.000 1.128 47 W HN 0.728 nan 8.180 nan 0.000 0.581 48 H N 0.310 119.578 119.070 0.331 0.000 2.569 48 H HA 0.194 4.748 4.556 -0.002 0.000 0.357 48 H C -0.290 175.128 175.328 0.150 0.000 1.153 48 H CA -1.084 55.083 56.048 0.199 0.000 1.193 48 H CB 1.568 31.403 29.762 0.122 0.000 1.602 48 H HN 0.251 nan 8.280 nan 0.000 0.523 53 D N -0.678 119.733 120.400 0.019 0.000 2.371 53 D HA 0.441 5.080 4.640 -0.002 0.000 0.221 53 D C 2.169 178.479 176.300 0.016 0.000 0.986 53 D CA 2.123 56.129 54.000 0.011 0.000 0.899 53 D CB -0.879 39.920 40.800 -0.001 0.000 0.902 53 D HN 2.213 nan 8.370 nan 0.000 0.530 54 G N -1.633 107.183 108.800 0.028 0.000 2.212 54 G HA2 -0.110 3.848 3.960 -0.002 0.000 0.266 54 G HA3 -0.110 3.848 3.960 -0.002 0.000 0.266 54 G C 0.484 175.404 174.900 0.033 0.000 0.978 54 G CA 0.620 45.742 45.100 0.037 0.000 0.632 54 G HN 1.250 nan 8.290 nan 0.000 0.537 55 V N 1.529 121.448 119.914 0.008 0.000 2.925 55 V HA 0.627 4.746 4.120 -0.002 0.000 0.311 55 V C -0.116 175.935 176.094 -0.071 0.000 1.104 55 V CA -1.196 61.088 62.300 -0.027 0.000 0.954 55 V CB 2.135 33.933 31.823 -0.042 0.000 1.022 55 V HN 0.164 nan 8.190 nan 0.000 0.427 56 I N 3.693 124.169 120.570 -0.157 0.000 2.304 56 I HA 0.369 4.538 4.170 -0.002 0.000 0.291 56 I C -0.258 175.653 176.117 -0.344 0.000 1.018 56 I CA -0.241 60.910 61.300 -0.249 0.000 1.260 56 I CB 1.147 38.901 38.000 -0.409 0.000 1.390 56 I HN 0.608 nan 8.210 nan 0.000 0.475 57 N N 8.302 126.835 118.700 -0.278 0.000 2.501 57 N HA 0.456 5.195 4.740 -0.002 0.000 0.245 57 N C -0.552 174.764 175.510 -0.324 0.000 0.974 57 N CA -0.360 52.525 53.050 -0.275 0.000 0.941 57 N CB 2.129 40.519 38.487 -0.161 0.000 1.122 57 N HN 0.431 nan 8.380 nan 0.000 0.507 58 L N 0.989 121.967 121.223 -0.409 0.000 2.334 58 L HA 0.564 4.902 4.340 -0.002 0.000 0.272 58 L C 0.964 177.768 176.870 -0.110 0.000 1.020 58 L CA -0.787 53.831 54.840 -0.370 0.000 0.812 58 L CB 1.675 43.414 42.059 -0.534 0.000 1.264 58 L HN 0.409 nan 8.230 nan 0.000 0.439 59 T N -1.706 112.820 114.554 -0.046 0.000 2.932 59 T HA 0.729 5.078 4.350 -0.002 0.000 0.289 59 T C -0.917 173.790 174.700 0.011 0.000 1.039 59 T CA -0.669 61.453 62.100 0.037 0.000 1.024 59 T CB 1.791 70.723 68.868 0.107 0.000 1.090 59 T HN 0.535 nan 8.240 nan 0.000 0.496 60 Y N -1.898 118.309 120.300 -0.154 0.000 2.571 60 Y HA 0.775 5.324 4.550 -0.002 0.000 0.341 60 Y C -0.992 174.717 175.900 -0.319 0.000 1.076 60 Y CA -1.146 56.710 58.100 -0.406 0.000 1.029 60 Y CB 1.262 39.599 38.460 -0.205 0.000 1.308 60 Y HN 0.745 nan 8.280 nan 0.000 0.461 61 T N 2.891 117.292 114.554 -0.255 0.000 2.876 61 T HA 0.493 4.842 4.350 -0.002 0.000 0.289 61 T C -1.471 173.127 174.700 -0.170 0.000 1.014 61 T CA -0.551 61.454 62.100 -0.158 0.000 0.986 61 T CB 0.834 69.754 68.868 0.086 0.000 1.021 61 T HN 0.448 nan 8.240 nan 0.000 0.458 62 F N 2.849 122.835 119.950 0.060 0.000 2.377 62 F HA 0.383 4.909 4.527 -0.002 0.000 0.360 62 F C 0.680 176.488 175.800 0.013 0.000 1.147 62 F CA -1.191 56.788 58.000 -0.035 0.000 1.170 62 F CB -0.126 38.852 39.000 -0.037 0.000 1.339 62 F HN 0.282 nan 8.300 nan 0.000 0.552 63 L N 2.922 124.234 121.223 0.148 0.000 2.615 63 L HA -0.069 4.270 4.340 -0.002 0.000 0.284 63 L C 1.494 178.578 176.870 0.357 0.000 1.237 63 L CA 0.417 55.395 54.840 0.229 0.000 0.905 63 L CB 0.280 42.505 42.059 0.276 0.000 1.149 63 L HN 0.725 nan 8.230 nan 0.000 0.499 64 T N -1.168 113.549 114.554 0.272 0.000 3.022 64 T HA 0.459 4.808 4.350 -0.002 0.000 0.250 64 T C 0.395 175.246 174.700 0.253 0.000 1.060 64 T CA 0.286 62.543 62.100 0.262 0.000 1.013 64 T CB 0.493 69.449 68.868 0.147 0.000 0.982 64 T HN 0.657 nan 8.240 nan 0.000 0.508 65 A N 1.907 124.740 122.820 0.022 0.000 2.587 65 A HA 0.765 5.084 4.320 -0.002 0.000 0.293 65 A C -3.065 173.853 177.584 -1.110 0.000 1.087 65 A CA -1.994 49.760 52.037 -0.473 0.000 0.692 65 A CB 1.069 19.943 19.000 -0.210 0.000 1.291 65 A HN 0.099 nan 8.150 nan 0.000 0.407 66 P HA 0.261 nan 4.420 nan 0.000 0.268 66 P C -2.572 174.543 177.300 -0.308 0.000 1.205 66 P CA -0.437 61.986 63.100 -1.128 0.000 0.771 66 P CB -0.024 31.131 31.700 -0.909 0.000 0.858 67 P HA 0.103 nan 4.420 nan 0.000 0.278 67 P C -0.227 177.146 177.300 0.122 0.000 1.258 67 P CA -0.390 62.775 63.100 0.108 0.000 0.811 67 P CB 0.594 32.438 31.700 0.239 0.000 1.063 68 V N 1.043 121.006 119.914 0.081 0.000 2.681 68 V HA 0.138 4.257 4.120 -0.002 0.000 0.306 68 V C 1.870 178.016 176.094 0.087 0.000 1.077 68 V CA 2.116 64.457 62.300 0.067 0.000 1.224 68 V CB -0.673 31.177 31.823 0.044 0.000 0.879 68 V HN 1.119 nan 8.190 nan 0.000 0.494 69 G N 3.565 112.409 108.800 0.073 0.000 2.199 69 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.254 69 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.254 69 G C 0.636 175.564 174.900 0.047 0.000 0.982 69 G CA 0.842 45.969 45.100 0.044 0.000 0.632 69 G HN 1.016 nan 8.290 nan 0.000 0.529 70 Y N 1.459 121.760 120.300 0.002 0.000 2.030 70 Y HA -0.120 4.429 4.550 -0.002 0.000 0.272 70 Y C 2.945 178.829 175.900 -0.027 0.000 1.185 70 Y CA 3.374 61.471 58.100 -0.004 0.000 1.120 70 Y CB -0.614 37.876 38.460 0.050 0.000 0.955 70 Y HN 0.598 nan 8.280 nan 0.000 0.495 71 A N -0.308 122.460 122.820 -0.086 0.000 2.032 71 A HA -0.264 4.054 4.320 -0.002 0.000 0.221 71 A C 2.318 179.776 177.584 -0.210 0.000 1.165 71 A CA 2.205 54.149 52.037 -0.155 0.000 0.645 71 A CB -1.337 17.680 19.000 0.029 0.000 0.807 71 A HN 0.676 nan 8.150 nan 0.000 0.453 72 S N -0.824 114.771 115.700 -0.175 0.000 2.561 72 S HA -0.008 4.461 4.470 -0.002 0.000 0.225 72 S C 1.519 175.991 174.600 -0.214 0.000 0.977 72 S CA 0.571 58.680 58.200 -0.152 0.000 0.926 72 S CB -0.307 62.833 63.200 -0.100 0.000 0.769 72 S HN 0.619 nan 8.310 nan 0.000 0.533 73 R N 0.882 121.179 120.500 -0.338 0.000 2.313 73 R HA 0.241 4.579 4.340 -0.002 0.000 0.199 73 R C 1.427 177.512 176.300 -0.359 0.000 0.958 73 R CA 0.372 56.250 56.100 -0.369 0.000 1.047 73 R CB -0.548 29.449 30.300 -0.505 0.000 0.955 73 R HN 0.540 nan 8.270 nan 0.000 0.481 74 G N 1.277 109.898 108.800 -0.298 0.000 2.283 74 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.280 74 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.280 74 G C 0.441 175.216 174.900 -0.208 0.000 1.029 74 G CA 0.181 45.155 45.100 -0.210 0.000 0.840 74 G HN 0.347 nan 8.290 nan 0.000 0.505 75 L N -0.612 120.437 121.223 -0.289 0.000 2.616 75 L HA 0.437 4.776 4.340 -0.002 0.000 0.229 75 L C 2.010 178.984 176.870 0.174 0.000 1.110 75 L CA 0.499 55.248 54.840 -0.152 0.000 0.884 75 L CB -0.183 41.639 42.059 -0.395 0.000 1.115 75 L HN 0.977 nan 8.230 nan 0.000 0.481 76 G N 0.408 109.264 108.800 0.094 0.000 2.525 76 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.248 76 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.248 76 G C -0.017 175.120 174.900 0.395 0.000 1.238 76 G CA -0.204 45.024 45.100 0.214 0.000 0.926 76 G HN 0.071 nan 8.290 nan 0.000 0.574 77 T N 1.553 116.324 114.554 0.361 0.000 2.817 77 T HA 0.404 4.752 4.350 -0.002 0.000 0.295 77 T C 0.196 175.177 174.700 0.468 0.000 0.958 77 T CA 0.614 62.945 62.100 0.385 0.000 1.157 77 T CB 0.366 69.384 68.868 0.250 0.000 0.898 77 T HN 0.739 nan 8.240 nan 0.000 0.536 78 F N 4.058 124.190 119.950 0.303 0.000 2.429 78 F HA 0.458 4.983 4.527 -0.002 0.000 0.348 78 F C 0.499 176.393 175.800 0.157 0.000 1.109 78 F CA -0.289 57.810 58.000 0.166 0.000 1.232 78 F CB 0.568 39.385 39.000 -0.305 0.000 1.157 78 F HN 0.569 nan 8.300 nan 0.000 0.564 79 S N 5.060 120.394 115.700 -0.610 0.000 2.541 79 S HA 0.313 4.782 4.470 -0.002 0.000 0.271 79 S C -1.155 173.080 174.600 -0.608 0.000 1.133 79 S CA -1.100 56.874 58.200 -0.376 0.000 0.876 79 S CB 1.633 64.783 63.200 -0.082 0.000 1.105 79 S HN 0.927 nan 8.310 nan 0.000 0.470 80 Q N 0.803 120.463 119.800 -0.233 0.000 2.306 80 Q HA 0.403 4.742 4.340 -0.002 0.000 0.241 80 Q C -1.127 174.920 176.000 0.079 0.000 0.948 80 Q CA -0.612 55.160 55.803 -0.051 0.000 0.886 80 Q CB 0.376 29.173 28.738 0.098 0.000 1.227 80 Q HN 0.648 nan 8.270 nan 0.000 0.457 81 F N 1.760 121.632 119.950 -0.130 0.000 2.572 81 F HA -0.005 4.521 4.527 -0.002 0.000 0.370 81 F C 0.850 176.508 175.800 -0.236 0.000 1.103 81 F CA -0.043 57.833 58.000 -0.206 0.000 1.286 81 F CB 0.592 39.411 39.000 -0.302 0.000 1.105 81 F HN 0.563 nan 8.300 nan 0.000 0.583 82 S N 2.565 118.166 115.700 -0.165 0.000 2.624 82 S HA 0.482 4.950 4.470 -0.002 0.000 0.263 82 S C 1.152 175.621 174.600 -0.218 0.000 1.287 82 S CA -0.410 57.691 58.200 -0.165 0.000 0.990 82 S CB 1.066 64.159 63.200 -0.178 0.000 0.950 82 S HN 0.769 nan 8.310 nan 0.000 0.561 83 A N 0.535 123.249 122.820 -0.177 0.000 1.940 83 A HA -0.066 4.253 4.320 -0.002 0.000 0.219 83 A C 2.027 179.486 177.584 -0.208 0.000 1.176 83 A CA 1.664 53.588 52.037 -0.188 0.000 0.631 83 A CB -1.045 17.882 19.000 -0.122 0.000 0.814 83 A HN 0.930 nan 8.150 nan 0.000 0.446 84 L N -0.205 120.900 121.223 -0.197 0.000 2.017 84 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 84 L C 2.430 179.141 176.870 -0.265 0.000 1.073 84 L CA 2.382 57.105 54.840 -0.195 0.000 0.745 84 L CB -0.819 41.136 42.059 -0.173 0.000 0.894 84 L HN 0.510 nan 8.230 nan 0.000 0.432 85 Q N -0.514 119.057 119.800 -0.381 0.000 2.096 85 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 85 Q C 2.199 177.970 176.000 -0.382 0.000 0.982 85 Q CA 2.016 57.477 55.803 -0.570 0.000 0.850 85 Q CB -0.156 27.877 28.738 -1.175 0.000 0.901 85 Q HN 0.552 nan 8.270 nan 0.000 0.422 86 K N 0.649 120.807 120.400 -0.404 0.000 2.032 86 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 86 K C 2.079 178.549 176.600 -0.217 0.000 1.048 86 K CA 1.273 57.203 56.287 -0.595 0.000 0.927 86 K CB -0.133 31.806 32.500 -0.935 0.000 0.712 86 K HN 0.248 nan 8.250 nan 0.000 0.441 87 E N 0.905 120.992 120.200 -0.188 0.000 2.038 87 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 87 E C 2.128 178.678 176.600 -0.084 0.000 1.000 87 E CA 1.250 57.590 56.400 -0.101 0.000 0.803 87 E CB 0.195 29.833 29.700 -0.103 0.000 0.750 87 E HN 0.238 nan 8.360 nan 0.000 0.448 88 Q N -0.172 119.554 119.800 -0.124 0.000 2.119 88 Q HA -0.100 4.239 4.340 -0.002 0.000 0.201 88 Q C 2.111 178.049 176.000 -0.103 0.000 0.972 88 Q CA 1.202 56.941 55.803 -0.106 0.000 0.847 88 Q CB -0.331 28.322 28.738 -0.142 0.000 0.903 88 Q HN 0.349 nan 8.270 nan 0.000 0.433 89 A N 1.739 124.476 122.820 -0.138 0.000 1.908 89 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 89 A C 2.098 179.564 177.584 -0.197 0.000 1.181 89 A CA 1.504 53.424 52.037 -0.195 0.000 0.627 89 A CB -0.336 18.482 19.000 -0.303 0.000 0.818 89 A HN 0.212 nan 8.150 nan 0.000 0.445 90 K N -0.420 119.924 120.400 -0.094 0.000 2.097 90 K HA -0.065 4.254 4.320 -0.002 0.000 0.206 90 K C 1.917 178.506 176.600 -0.018 0.000 1.049 90 K CA 1.293 57.553 56.287 -0.045 0.000 0.933 90 K CB -0.428 32.117 32.500 0.075 0.000 0.717 90 K HN 0.510 nan 8.250 nan 0.000 0.442 91 L N 0.557 121.778 121.223 -0.003 0.000 2.056 91 L HA -0.164 4.175 4.340 -0.002 0.000 0.207 91 L C 2.534 179.432 176.870 0.047 0.000 1.078 91 L CA 0.960 55.827 54.840 0.046 0.000 0.749 91 L CB -0.424 41.665 42.059 0.050 0.000 0.901 91 L HN 0.097 nan 8.230 nan 0.000 0.433 92 S N 0.123 115.817 115.700 -0.010 0.000 2.356 92 S HA -0.144 4.324 4.470 -0.002 0.000 0.223 92 S C 1.990 176.605 174.600 0.026 0.000 1.032 92 S CA 1.234 59.423 58.200 -0.018 0.000 1.005 92 S CB -0.276 62.935 63.200 0.018 0.000 0.867 92 S HN 0.256 nan 8.310 nan 0.000 0.449 93 L N 1.129 122.299 121.223 -0.089 0.000 2.012 93 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 93 L C 2.682 179.593 176.870 0.068 0.000 1.073 93 L CA 1.642 56.300 54.840 -0.304 0.000 0.748 93 L CB -0.540 41.142 42.059 -0.629 0.000 0.891 93 L HN 0.413 nan 8.230 nan 0.000 0.431 94 E N 0.243 120.514 120.200 0.118 0.000 2.085 94 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 94 E C 2.211 178.951 176.600 0.234 0.000 0.994 94 E CA 1.735 58.263 56.400 0.212 0.000 0.801 94 E CB 0.020 29.817 29.700 0.162 0.000 0.743 94 E HN 0.530 nan 8.360 nan 0.000 0.453 95 S N -0.858 114.933 115.700 0.151 0.000 2.419 95 S HA -0.161 4.308 4.470 -0.002 0.000 0.233 95 S C 1.628 176.212 174.600 -0.026 0.000 1.016 95 S CA 0.907 59.139 58.200 0.053 0.000 0.974 95 S CB -0.680 62.352 63.200 -0.281 0.000 0.786 95 S HN 0.480 nan 8.310 nan 0.000 0.492 96 W N 1.640 123.013 121.300 0.123 0.000 2.480 96 W HA 0.363 5.022 4.660 -0.002 0.000 0.299 96 W C 3.000 179.648 176.519 0.216 0.000 1.187 96 W CA 0.253 57.698 57.345 0.166 0.000 1.347 96 W CB -0.531 29.068 29.460 0.232 0.000 1.121 96 W HN 0.340 nan 8.180 nan 0.000 0.533 97 A N 0.351 123.511 122.820 0.568 0.000 1.978 97 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 97 A C 1.579 179.310 177.584 0.244 0.000 1.170 97 A CA 2.227 54.478 52.037 0.356 0.000 0.636 97 A CB -0.813 18.412 19.000 0.374 0.000 0.810 97 A HN 0.183 nan 8.150 nan 0.000 0.448 98 D N -0.558 120.002 120.400 0.267 0.000 2.178 98 D HA -0.115 4.524 4.640 -0.002 0.000 0.201 98 D C 2.088 178.543 176.300 0.258 0.000 0.980 98 D CA 1.892 56.069 54.000 0.295 0.000 0.842 98 D CB -0.174 40.845 40.800 0.366 0.000 0.948 98 D HN 0.522 nan 8.370 nan 0.000 0.472 99 V N -2.620 117.331 119.914 0.063 0.000 3.307 99 V HA 0.511 4.630 4.120 -0.002 0.000 0.253 99 V C 0.709 176.585 176.094 -0.363 0.000 1.149 99 V CA 0.496 62.540 62.300 -0.427 0.000 1.112 99 V CB 0.048 31.628 31.823 -0.404 0.000 0.777 99 V HN 0.072 nan 8.190 nan 0.000 0.464 100 A N -0.186 122.615 122.820 -0.032 0.000 2.430 100 A HA 0.689 5.008 4.320 -0.002 0.000 0.300 100 A C -0.116 177.496 177.584 0.046 0.000 1.124 100 A CA -0.925 51.126 52.037 0.024 0.000 0.766 100 A CB 1.186 20.288 19.000 0.169 0.000 1.328 100 A HN 0.250 nan 8.150 nan 0.000 0.424 101 K N 0.992 121.427 120.400 0.057 0.000 2.449 101 K HA 0.368 4.687 4.320 -0.002 0.000 0.237 101 K C -1.060 175.477 176.600 -0.105 0.000 1.265 101 K CA 0.217 56.513 56.287 0.014 0.000 1.193 101 K CB -0.380 32.150 32.500 0.051 0.000 1.515 101 K HN 0.361 nan 8.250 nan 0.000 0.259 102 V N 0.482 120.277 119.914 -0.198 0.000 2.760 102 V HA 0.294 4.413 4.120 -0.002 0.000 0.309 102 V C -0.123 175.658 176.094 -0.522 0.000 1.077 102 V CA -0.925 61.089 62.300 -0.477 0.000 0.910 102 V CB 2.309 33.730 31.823 -0.669 0.000 1.008 102 V HN 0.283 nan 8.190 nan 0.000 0.424 103 T N 4.068 118.248 114.554 -0.623 0.000 2.887 103 T HA 0.763 5.112 4.350 -0.002 0.000 0.288 103 T C -1.201 173.113 174.700 -0.643 0.000 1.021 103 T CA -0.189 61.639 62.100 -0.454 0.000 1.000 103 T CB 1.168 69.916 68.868 -0.201 0.000 1.034 103 T HN 0.337 nan 8.240 nan 0.000 0.467 104 F N 1.434 121.404 119.950 0.034 0.000 2.499 104 F HA 0.469 4.995 4.527 -0.002 0.000 0.333 104 F C 0.487 176.436 175.800 0.248 0.000 1.138 104 F CA -0.748 57.329 58.000 0.128 0.000 0.945 104 F CB 1.897 40.946 39.000 0.082 0.000 1.181 104 F HN 0.337 nan 8.300 nan 0.000 0.435 105 T N 2.286 117.016 114.554 0.293 0.000 2.812 105 T HA 0.199 4.548 4.350 -0.002 0.000 0.282 105 T C -0.496 174.006 174.700 -0.330 0.000 0.990 105 T CA -0.753 61.389 62.100 0.070 0.000 0.960 105 T CB 1.519 70.379 68.868 -0.013 0.000 0.948 105 T HN 0.550 nan 8.240 nan 0.000 0.438 106 E N 1.815 121.635 120.200 -0.633 0.000 2.376 106 E HA 0.465 4.814 4.350 -0.002 0.000 0.266 106 E C 0.275 176.603 176.600 -0.453 0.000 1.009 106 E CA 0.057 55.808 56.400 -1.082 0.000 0.902 106 E CB 0.265 29.564 29.700 -0.670 0.000 0.972 106 E HN 0.942 nan 8.360 nan 0.000 0.439 107 G N 4.140 112.721 108.800 -0.365 0.000 2.339 107 G HA2 0.060 4.019 3.960 -0.002 0.000 0.302 107 G HA3 0.060 4.019 3.960 -0.002 0.000 0.302 107 G C -3.046 171.838 174.900 -0.027 0.000 1.425 107 G CA -0.954 44.059 45.100 -0.145 0.000 0.899 107 G HN 0.436 nan 8.290 nan 0.000 0.619 108 P HA 0.453 nan 4.420 nan 0.000 0.272 108 P C 0.476 177.579 177.300 -0.328 0.000 1.230 108 P CA 0.464 63.470 63.100 -0.157 0.000 0.788 108 P CB 0.868 32.491 31.700 -0.129 0.000 0.949 109 A N 1.306 123.657 122.820 -0.781 0.000 2.561 109 A HA 0.395 4.714 4.320 -0.002 0.000 0.234 109 A C 0.481 177.922 177.584 -0.238 0.000 1.055 109 A CA 0.604 52.291 52.037 -0.583 0.000 0.756 109 A CB -0.868 17.806 19.000 -0.543 0.000 0.986 109 A HN 0.705 nan 8.150 nan 0.000 0.505 110 A N 1.522 124.259 122.820 -0.139 0.000 2.435 110 A HA 0.735 5.054 4.320 -0.002 0.000 0.304 110 A C 1.203 178.748 177.584 -0.065 0.000 1.064 110 A CA 0.164 52.146 52.037 -0.091 0.000 0.727 110 A CB 0.690 19.645 19.000 -0.074 0.000 1.284 110 A HN 1.889 nan 8.150 nan 0.000 0.415 111 R N 0.838 121.308 120.500 -0.050 0.000 2.096 111 R HA -0.088 4.250 4.340 -0.002 0.000 0.240 111 R C 1.962 178.245 176.300 -0.029 0.000 1.139 111 R CA 2.696 58.775 56.100 -0.034 0.000 0.952 111 R CB -1.586 nan 30.300 nan 0.000 0.854 111 R HN 1.787 nan 8.270 nan 0.000 0.436 112 G N 1.603 110.383 108.800 -0.034 0.000 2.848 112 G HA2 0.044 4.003 3.960 -0.002 0.000 0.208 112 G HA3 0.044 4.003 3.960 -0.002 0.000 0.208 112 G C 0.287 175.160 174.900 -0.045 0.000 1.152 112 G CA 0.547 45.628 45.100 -0.033 0.000 0.789 112 G HN 0.809 nan 8.290 nan 0.000 0.531 113 D N -1.153 119.214 120.400 -0.056 0.000 2.387 113 D HA 0.200 4.839 4.640 -0.002 0.000 0.251 113 D C 0.216 176.465 176.300 -0.086 0.000 1.141 113 D CA -0.818 53.132 54.000 -0.084 0.000 0.987 113 D CB 0.921 41.665 40.800 -0.092 0.000 1.116 113 D HN -0.131 nan 8.370 nan 0.000 0.491 114 D N -0.908 119.405 120.400 -0.146 0.000 2.349 114 D HA 0.294 4.933 4.640 -0.002 0.000 0.214 114 D C 0.465 176.663 176.300 -0.169 0.000 1.063 114 D CA 0.330 54.260 54.000 -0.115 0.000 0.847 114 D CB 0.656 41.378 40.800 -0.130 0.000 0.933 114 D HN 0.598 nan 8.370 nan 0.000 0.513 115 G N -0.339 108.278 108.800 -0.305 0.000 2.340 115 G HA2 0.225 4.183 3.960 -0.002 0.000 0.300 115 G HA3 0.225 4.183 3.960 -0.002 0.000 0.300 115 G C -2.098 172.566 174.900 -0.393 0.000 1.488 115 G CA -0.944 43.887 45.100 -0.449 0.000 0.878 115 G HN 0.117 nan 8.290 nan 0.000 0.618 116 H N -0.314 118.570 119.070 -0.310 0.000 2.679 116 H HA 0.809 5.364 4.556 -0.002 0.000 0.360 116 H C -0.191 175.110 175.328 -0.045 0.000 1.105 116 H CA -0.627 55.328 56.048 -0.156 0.000 1.196 116 H CB 1.557 31.282 29.762 -0.062 0.000 1.636 116 H HN 0.564 nan 8.280 nan 0.000 0.531 117 M N 2.595 121.849 119.600 -0.577 0.000 2.598 117 M HA 0.428 4.907 4.480 -0.002 0.000 0.317 117 M C -0.627 175.343 176.300 -0.551 0.000 1.179 117 M CA -0.858 54.206 55.300 -0.393 0.000 0.936 117 M CB 2.377 34.820 32.600 -0.262 0.000 1.713 117 M HN 0.773 nan 8.290 nan 0.000 0.460 118 T N -0.950 113.327 114.554 -0.461 0.000 2.893 118 T HA 0.785 5.134 4.350 -0.002 0.000 0.293 118 T C -1.126 173.182 174.700 -0.654 0.000 1.027 118 T CA -0.671 61.194 62.100 -0.391 0.000 0.988 118 T CB 1.105 69.847 68.868 -0.210 0.000 1.043 118 T HN 0.367 nan 8.240 nan 0.000 0.461 119 F N 1.026 120.678 119.950 -0.496 0.000 2.540 119 F HA 0.854 5.380 4.527 -0.002 0.000 0.317 119 F C 0.302 175.643 175.800 -0.765 0.000 1.104 119 F CA -0.507 57.082 58.000 -0.684 0.000 0.913 119 F CB 2.384 40.734 39.000 -1.083 0.000 1.170 119 F HN 1.150 nan 8.300 nan 0.000 0.450 120 A N 2.410 124.955 122.820 -0.458 0.000 2.601 120 A HA 0.679 4.998 4.320 -0.002 0.000 0.291 120 A C -1.663 176.067 177.584 0.244 0.000 1.075 120 A CA -0.988 50.890 52.037 -0.266 0.000 0.671 120 A CB 1.562 20.253 19.000 -0.514 0.000 1.277 120 A HN 0.603 nan 8.150 nan 0.000 0.417 121 N N -0.188 118.643 118.700 0.218 0.000 2.443 121 N HA 0.847 5.586 4.740 -0.002 0.000 0.293 121 N C -1.016 174.771 175.510 0.461 0.000 1.159 121 N CA 0.017 53.275 53.050 0.346 0.000 0.904 121 N CB 1.453 40.015 38.487 0.125 0.000 1.214 121 N HN 0.659 nan 8.380 nan 0.000 0.513 122 F N -2.176 118.003 119.950 0.380 0.000 2.629 122 F HA 0.537 5.063 4.527 -0.002 0.000 0.316 122 F C 0.820 176.780 175.800 0.267 0.000 1.081 122 F CA -1.057 57.178 58.000 0.393 0.000 0.954 122 F CB 1.021 40.303 39.000 0.471 0.000 1.337 122 F HN 0.383 nan 8.300 nan 0.000 0.474 123 S N -0.237 115.678 115.700 0.358 0.000 2.540 123 S HA 0.595 5.064 4.470 -0.002 0.000 0.222 123 S C 0.348 175.076 174.600 0.212 0.000 1.008 123 S CA 0.225 58.532 58.200 0.180 0.000 0.939 123 S CB -0.112 63.189 63.200 0.168 0.000 0.865 123 S HN 1.000 nan 8.310 nan 0.000 0.499 124 A N 1.497 124.540 122.820 0.371 0.000 2.279 124 A HA 0.685 5.004 4.320 -0.002 0.000 0.306 124 A C 1.169 178.927 177.584 0.289 0.000 1.300 124 A CA -0.417 51.780 52.037 0.267 0.000 0.925 124 A CB 0.319 19.440 19.000 0.202 0.000 1.152 124 A HN 0.248 nan 8.150 nan 0.000 0.544 125 S N 2.379 118.177 115.700 0.162 0.000 2.413 125 S HA -0.290 4.179 4.470 -0.002 0.000 0.237 125 S C 2.382 177.050 174.600 0.112 0.000 1.044 125 S CA 2.179 60.446 58.200 0.112 0.000 1.024 125 S CB -0.530 62.707 63.200 0.062 0.000 0.829 125 S HN 1.099 nan 8.310 nan 0.000 0.475 126 N N 0.934 119.688 118.700 0.090 0.000 2.334 126 N HA -0.063 4.675 4.740 -0.002 0.000 0.187 126 N C 1.760 177.267 175.510 -0.005 0.000 1.016 126 N CA 1.452 54.515 53.050 0.023 0.000 0.879 126 N CB -1.181 37.303 38.487 -0.004 0.000 0.965 126 N HN 0.582 nan 8.380 nan 0.000 0.438 127 G N -1.219 107.647 108.800 0.109 0.000 2.650 127 G HA2 0.460 4.419 3.960 -0.002 0.000 0.214 127 G HA3 0.460 4.419 3.960 -0.002 0.000 0.214 127 G C 0.934 175.908 174.900 0.124 0.000 1.136 127 G CA 0.811 45.898 45.100 -0.022 0.000 0.789 127 G HN 1.516 nan 8.290 nan 0.000 0.536 128 G N -1.764 107.145 108.800 0.181 0.000 2.699 128 G HA2 0.285 4.244 3.960 -0.002 0.000 0.686 128 G HA3 0.285 4.244 3.960 -0.002 0.000 0.686 128 G C 0.887 175.854 174.900 0.111 0.000 1.301 128 G CA 0.011 45.164 45.100 0.087 0.000 0.816 128 G HN 1.057 nan 8.290 nan 0.000 0.595 129 A N 0.139 122.859 122.820 -0.166 0.000 1.917 129 A HA 0.528 4.847 4.320 -0.002 0.000 0.219 129 A C 1.715 179.262 177.584 -0.061 0.000 1.182 129 A CA 3.363 55.139 52.037 -0.435 0.000 0.633 129 A CB -0.370 18.398 19.000 -0.386 0.000 0.819 129 A HN 2.817 nan 8.150 nan 0.000 0.448 130 A N -2.866 120.029 122.820 0.126 0.000 2.549 130 A HA 0.604 4.922 4.320 -0.002 0.000 0.291 130 A C -0.881 176.827 177.584 0.206 0.000 1.034 130 A CA -0.127 51.968 52.037 0.097 0.000 0.655 130 A CB 0.037 18.964 19.000 -0.121 0.000 1.299 130 A HN 1.539 nan 8.150 nan 0.000 0.427 131 F N -2.493 117.431 119.950 -0.044 0.000 2.770 131 F HA 0.922 5.448 4.527 -0.002 0.000 0.313 131 F C -0.395 175.374 175.800 -0.052 0.000 1.154 131 F CA -0.390 57.576 58.000 -0.058 0.000 0.923 131 F CB 0.887 39.812 39.000 -0.125 0.000 1.301 131 F HN 1.727 nan 8.300 nan 0.000 0.449 132 A N 0.516 123.403 122.820 0.112 0.000 2.583 132 A HA 0.869 5.188 4.320 -0.002 0.000 0.289 132 A C -2.474 175.125 177.584 0.024 0.000 1.151 132 A CA -0.948 51.144 52.037 0.092 0.000 0.695 132 A CB 1.332 20.445 19.000 0.187 0.000 1.290 132 A HN 0.836 nan 8.150 nan 0.000 0.419 133 Y N -0.071 120.347 120.300 0.197 0.000 2.485 133 Y HA 0.543 5.092 4.550 -0.002 0.000 0.345 133 Y C 0.226 175.977 175.900 -0.249 0.000 0.998 133 Y CA -1.017 57.110 58.100 0.045 0.000 1.059 133 Y CB 1.329 39.831 38.460 0.070 0.000 1.234 133 Y HN 0.454 nan 8.280 nan 0.000 0.461 134 L N 4.696 125.781 121.223 -0.231 0.000 2.473 134 L HA 0.079 4.418 4.340 -0.002 0.000 0.268 134 L C -1.213 175.434 176.870 -0.372 0.000 1.215 134 L CA -1.746 52.844 54.840 -0.416 0.000 0.823 134 L CB 0.335 42.194 42.059 -0.335 0.000 1.099 134 L HN 0.514 nan 8.230 nan 0.000 0.483 135 P HA -0.073 nan 4.420 nan 0.000 0.242 135 P C 0.390 177.340 177.300 -0.584 0.000 1.197 135 P CA 0.680 63.218 63.100 -0.935 0.000 0.765 135 P CB 0.158 30.917 31.700 -1.568 0.000 0.936 136 N N -0.657 117.841 118.700 -0.337 0.000 2.236 136 N HA -0.016 4.723 4.740 -0.002 0.000 0.196 136 N C 0.489 175.932 175.510 -0.111 0.000 1.114 136 N CA -0.107 52.837 53.050 -0.178 0.000 0.859 136 N CB -0.512 37.907 38.487 -0.113 0.000 0.982 136 N HN 0.055 nan 8.380 nan 0.000 0.493 137 S N -1.044 114.585 115.700 -0.119 0.000 2.693 137 S HA 0.358 4.827 4.470 -0.002 0.000 0.276 137 S C 0.909 175.461 174.600 -0.079 0.000 1.192 137 S CA -0.525 57.635 58.200 -0.066 0.000 0.994 137 S CB 1.334 64.528 63.200 -0.010 0.000 1.012 137 S HN 0.042 nan 8.310 nan 0.000 0.550 138 S N 0.417 116.068 115.700 -0.081 0.000 2.474 138 S HA 0.037 4.506 4.470 -0.002 0.000 0.235 138 S C 1.233 175.763 174.600 -0.116 0.000 0.997 138 S CA 0.745 58.897 58.200 -0.079 0.000 0.949 138 S CB -0.362 62.794 63.200 -0.074 0.000 0.766 138 S HN 0.663 nan 8.310 nan 0.000 0.517 139 R N 1.524 121.885 120.500 -0.233 0.000 2.633 139 R HA 0.124 4.463 4.340 -0.002 0.000 0.348 139 R C -0.273 175.976 176.300 -0.085 0.000 1.100 139 R CA -0.226 55.702 56.100 -0.287 0.000 1.068 139 R CB 0.310 30.080 30.300 -0.884 0.000 1.351 139 R HN 0.414 nan 8.270 nan 0.000 0.575 140 K N -0.267 120.110 120.400 -0.038 0.000 2.559 140 K HA 0.042 4.361 4.320 -0.002 0.000 0.279 140 K C 0.910 177.614 176.600 0.173 0.000 0.967 140 K CA 0.862 57.125 56.287 -0.039 0.000 1.000 140 K CB 0.257 32.648 32.500 -0.181 0.000 0.890 140 K HN 0.161 nan 8.250 nan 0.000 0.501 141 G N 1.032 109.983 108.800 0.251 0.000 2.320 141 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.242 141 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.242 141 G C -0.361 174.564 174.900 0.043 0.000 1.033 141 G CA 0.352 45.652 45.100 0.334 0.000 0.620 141 G HN 0.745 nan 8.290 nan 0.000 0.517 142 E N 1.254 121.521 120.200 0.112 0.000 2.338 142 E HA 0.504 4.852 4.350 -0.002 0.000 0.272 142 E C 0.113 176.747 176.600 0.057 0.000 1.029 142 E CA 0.477 56.924 56.400 0.078 0.000 0.872 142 E CB 1.203 31.145 29.700 0.404 0.000 1.015 142 E HN 0.599 nan 8.360 nan 0.000 0.417 143 S N 2.140 117.679 115.700 -0.269 0.000 2.547 143 S HA 0.580 5.049 4.470 -0.002 0.000 0.281 143 S C -1.401 172.940 174.600 -0.432 0.000 1.118 143 S CA -1.033 57.009 58.200 -0.263 0.000 0.947 143 S CB 0.760 63.848 63.200 -0.187 0.000 1.053 143 S HN 0.460 nan 8.310 nan 0.000 0.482 144 W N 1.036 121.934 121.300 -0.669 0.000 2.844 144 W HA 0.696 5.355 4.660 -0.002 0.000 0.340 144 W C -1.560 174.652 176.519 -0.511 0.000 1.093 144 W CA -0.642 56.476 57.345 -0.379 0.000 1.212 144 W CB 1.410 30.502 29.460 -0.613 0.000 1.422 144 W HN 0.673 nan 8.180 nan 0.000 0.515 145 Y N 2.584 123.181 120.300 0.495 0.000 2.373 145 Y HA 0.448 4.996 4.550 -0.002 0.000 0.336 145 Y C -0.259 175.479 175.900 -0.270 0.000 0.979 145 Y CA -1.372 56.852 58.100 0.207 0.000 1.080 145 Y CB 1.092 39.672 38.460 0.200 0.000 1.190 145 Y HN 0.181 nan 8.280 nan 0.000 0.446 146 L N 4.968 125.905 121.223 -0.476 0.000 2.397 146 L HA 0.585 4.924 4.340 -0.002 0.000 0.271 146 L C -0.878 175.888 176.870 -0.173 0.000 1.148 146 L CA 0.095 54.428 54.840 -0.844 0.000 0.825 146 L CB 0.088 41.785 42.059 -0.603 0.000 1.117 146 L HN 0.590 nan 8.230 nan 0.000 0.456 147 I N 4.949 125.421 120.570 -0.163 0.000 2.627 147 I HA 0.389 4.558 4.170 -0.002 0.000 0.288 147 I C -1.281 174.840 176.117 0.007 0.000 1.202 147 I CA -0.576 60.718 61.300 -0.010 0.000 1.050 147 I CB 1.740 39.718 38.000 -0.037 0.000 1.264 147 I HN 0.868 nan 8.210 nan 0.000 0.429 148 N N 3.285 122.015 118.700 0.050 0.000 3.179 148 N HA 0.404 5.143 4.740 -0.002 0.000 0.250 148 N C 0.285 175.821 175.510 0.043 0.000 1.507 148 N CA -0.351 52.730 53.050 0.051 0.000 0.883 148 N CB 0.850 39.379 38.487 0.071 0.000 1.435 148 N HN 0.205 nan 8.380 nan 0.000 0.532 149 K N -0.616 119.806 120.400 0.037 0.000 2.152 149 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 149 K C 0.966 177.580 176.600 0.025 0.000 1.048 149 K CA 2.249 58.549 56.287 0.022 0.000 0.933 149 K CB -1.228 31.286 32.500 0.023 0.000 0.721 149 K HN 0.674 nan 8.250 nan 0.000 0.447 150 D N -2.414 118.019 120.400 0.055 0.000 2.289 150 D HA 0.053 4.692 4.640 -0.002 0.000 0.207 150 D C -0.400 175.964 176.300 0.106 0.000 0.966 150 D CA 0.543 54.585 54.000 0.070 0.000 0.868 150 D CB 0.166 41.017 40.800 0.085 0.000 0.943 150 D HN 0.524 nan 8.370 nan 0.000 0.514 151 Y N 1.666 121.959 120.300 -0.011 0.000 2.526 151 Y HA 0.182 4.731 4.550 -0.002 0.000 0.328 151 Y C 0.467 176.350 175.900 -0.027 0.000 0.995 151 Y CA -0.462 57.629 58.100 -0.016 0.000 1.304 151 Y CB 0.873 39.323 38.460 -0.017 0.000 1.096 151 Y HN -0.320 nan 8.280 nan 0.000 0.499 152 Q N 3.258 122.826 119.800 -0.386 0.000 2.282 152 Q HA 0.070 4.408 4.340 -0.002 0.000 0.206 152 Q C 1.786 177.593 176.000 -0.321 0.000 0.878 152 Q CA 0.265 55.912 55.803 -0.261 0.000 0.944 152 Q CB 0.760 29.399 28.738 -0.166 0.000 1.100 152 Q HN 0.694 nan 8.270 nan 0.000 0.509 153 V N 1.866 121.422 119.914 -0.595 0.000 2.324 153 V HA -0.274 3.845 4.120 -0.002 0.000 0.250 153 V C 1.606 177.611 176.094 -0.149 0.000 1.060 153 V CA 1.790 63.871 62.300 -0.365 0.000 1.042 153 V CB -0.406 31.164 31.823 -0.421 0.000 0.650 153 V HN 0.414 nan 8.190 nan 0.000 0.450 154 N N -0.240 118.427 118.700 -0.054 0.000 2.521 154 N HA -0.073 4.666 4.740 -0.002 0.000 0.188 154 N C 1.688 177.098 175.510 -0.167 0.000 1.146 154 N CA 0.542 53.566 53.050 -0.043 0.000 0.893 154 N CB -0.048 38.497 38.487 0.097 0.000 0.975 154 N HN 0.540 nan 8.380 nan 0.000 0.451 155 K N 0.823 121.131 120.400 -0.153 0.000 2.167 155 K HA -0.013 4.306 4.320 -0.002 0.000 0.203 155 K C 0.199 176.691 176.600 -0.180 0.000 1.052 155 K CA 0.953 57.137 56.287 -0.171 0.000 0.956 155 K CB 0.283 32.706 32.500 -0.128 0.000 0.735 155 K HN 0.133 nan 8.250 nan 0.000 0.451 156 T N 0.581 115.043 114.554 -0.153 0.000 3.466 156 T HA 0.337 4.686 4.350 -0.002 0.000 0.297 156 T C -2.687 171.939 174.700 -0.123 0.000 1.640 156 T CA -1.838 60.181 62.100 -0.134 0.000 1.631 156 T CB 0.982 69.790 68.868 -0.099 0.000 0.928 156 T HN -0.042 nan 8.240 nan 0.000 0.688 157 P HA 0.525 nan 4.420 nan 0.000 0.271 157 P C 0.194 177.437 177.300 -0.094 0.000 1.218 157 P CA 0.299 63.321 63.100 -0.130 0.000 0.780 157 P CB 1.240 32.831 31.700 -0.183 0.000 0.901 158 G N 0.562 109.330 108.800 -0.053 0.000 2.632 158 G HA2 0.193 4.152 3.960 -0.002 0.000 0.292 158 G HA3 0.193 4.152 3.960 -0.002 0.000 0.292 158 G C -1.058 173.848 174.900 0.009 0.000 1.465 158 G CA -0.461 44.623 45.100 -0.027 0.000 0.824 158 G HN 0.462 nan 8.290 nan 0.000 0.509 159 E N 0.079 120.294 120.200 0.025 0.000 2.694 159 E HA 0.275 4.624 4.350 -0.002 0.000 0.250 159 E C 1.470 178.114 176.600 0.074 0.000 0.963 159 E CA 1.972 58.408 56.400 0.060 0.000 0.949 159 E CB 0.397 30.136 29.700 0.065 0.000 0.911 159 E HN 1.804 nan 8.360 nan 0.000 0.500 160 G N 3.916 112.774 108.800 0.098 0.000 2.253 160 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.251 160 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.251 160 G C 0.289 175.310 174.900 0.202 0.000 0.998 160 G CA 0.499 45.675 45.100 0.127 0.000 0.621 160 G HN 0.720 nan 8.290 nan 0.000 0.524 161 N N -0.920 117.876 118.700 0.160 0.000 2.476 161 N HA 0.520 5.259 4.740 -0.002 0.000 0.276 161 N C 0.760 176.347 175.510 0.128 0.000 1.204 161 N CA -0.689 52.482 53.050 0.200 0.000 0.974 161 N CB 0.340 38.886 38.487 0.098 0.000 1.204 161 N HN 0.087 nan 8.380 nan 0.000 0.543 162 Y N 0.070 120.266 120.300 -0.172 0.000 2.333 162 Y HA 0.074 4.623 4.550 -0.002 0.000 0.290 162 Y C 2.125 177.930 175.900 -0.159 0.000 1.144 162 Y CA 1.958 59.806 58.100 -0.421 0.000 1.228 162 Y CB -0.632 37.421 38.460 -0.678 0.000 0.985 162 Y HN 0.747 nan 8.280 nan 0.000 0.542 163 G N -0.273 108.445 108.800 -0.136 0.000 2.418 163 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.217 163 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.217 163 G C 1.747 176.556 174.900 -0.151 0.000 1.158 163 G CA 1.033 46.048 45.100 -0.140 0.000 0.771 163 G HN 0.339 nan 8.290 nan 0.000 0.545 164 R N 0.323 120.758 120.500 -0.110 0.000 2.073 164 R HA 0.059 4.398 4.340 -0.002 0.000 0.229 164 R C 2.472 178.727 176.300 -0.076 0.000 1.120 164 R CA 1.852 57.906 56.100 -0.077 0.000 0.967 164 R CB -0.749 29.531 30.300 -0.033 0.000 0.862 164 R HN 0.449 nan 8.270 nan 0.000 0.436 165 Q N -0.660 119.070 119.800 -0.115 0.000 2.170 165 Q HA -0.120 4.219 4.340 -0.002 0.000 0.203 165 Q C 1.326 177.245 176.000 -0.136 0.000 0.976 165 Q CA 1.986 57.734 55.803 -0.091 0.000 0.858 165 Q CB -0.001 28.718 28.738 -0.031 0.000 0.907 165 Q HN 0.402 nan 8.270 nan 0.000 0.433 166 T N 1.236 115.569 114.554 -0.368 0.000 2.684 166 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 166 T C 1.759 176.559 174.700 0.166 0.000 1.036 166 T CA 1.289 63.241 62.100 -0.247 0.000 1.148 166 T CB -0.233 68.464 68.868 -0.285 0.000 0.863 166 T HN 0.249 nan 8.240 nan 0.000 0.436 167 L N 0.595 121.928 121.223 0.184 0.000 2.012 167 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 167 L C 2.945 180.012 176.870 0.329 0.000 1.073 167 L CA 1.453 56.476 54.840 0.305 0.000 0.748 167 L CB -1.079 41.037 42.059 0.096 0.000 0.891 167 L HN 0.294 nan 8.230 nan 0.000 0.431 168 T N -2.055 112.644 114.554 0.241 0.000 2.684 168 T HA -0.259 4.090 4.350 -0.002 0.000 0.267 168 T C 1.871 176.906 174.700 0.558 0.000 1.036 168 T CA 1.578 63.891 62.100 0.356 0.000 1.148 168 T CB -0.414 68.506 68.868 0.087 0.000 0.863 168 T HN 0.428 nan 8.240 nan 0.000 0.436 169 H N 1.611 120.854 119.070 0.288 0.000 2.321 169 H HA -0.042 4.513 4.556 -0.002 0.000 0.300 169 H C 2.018 177.496 175.328 0.251 0.000 1.087 169 H CA 1.539 57.757 56.048 0.284 0.000 1.319 169 H CB -0.100 29.776 29.762 0.189 0.000 1.379 169 H HN 0.232 nan 8.280 nan 0.000 0.501 170 E N 0.686 121.200 120.200 0.523 0.000 2.110 170 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 170 E C 2.717 179.441 176.600 0.207 0.000 0.988 170 E CA 0.703 57.322 56.400 0.364 0.000 0.804 170 E CB -0.231 29.639 29.700 0.283 0.000 0.745 170 E HN 0.576 nan 8.360 nan 0.000 0.458 171 I N 0.706 121.406 120.570 0.217 0.000 2.315 171 I HA -0.150 4.019 4.170 -0.002 0.000 0.248 171 I C 2.436 178.399 176.117 -0.256 0.000 1.117 171 I CA 1.147 62.455 61.300 0.014 0.000 1.404 171 I CB -0.445 37.581 38.000 0.043 0.000 1.071 171 I HN 0.103 nan 8.210 nan 0.000 0.419 172 G N -0.289 108.364 108.800 -0.246 0.000 2.440 172 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.218 172 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.218 172 G C 1.528 176.250 174.900 -0.296 0.000 1.154 172 G CA 1.126 45.871 45.100 -0.590 0.000 0.767 172 G HN 0.368 nan 8.290 nan 0.000 0.552 173 H N 1.110 120.023 119.070 -0.261 0.000 2.353 173 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 173 H C 2.884 178.109 175.328 -0.172 0.000 1.090 173 H CA 2.248 58.152 56.048 -0.240 0.000 1.327 173 H CB -0.457 29.196 29.762 -0.182 0.000 1.383 173 H HN 0.385 nan 8.280 nan 0.000 0.508 174 T N -1.687 112.811 114.554 -0.094 0.000 2.929 174 T HA -0.101 4.247 4.350 -0.002 0.000 0.271 174 T C 2.079 176.726 174.700 -0.089 0.000 1.085 174 T CA 1.262 63.305 62.100 -0.095 0.000 1.125 174 T CB -0.462 68.431 68.868 0.042 0.000 0.874 174 T HN 0.304 nan 8.240 nan 0.000 0.494 175 L N 0.297 121.466 121.223 -0.090 0.000 2.418 175 L HA 0.340 4.679 4.340 -0.002 0.000 0.218 175 L C 2.211 179.043 176.870 -0.064 0.000 1.125 175 L CA 0.788 55.649 54.840 0.036 0.000 0.835 175 L CB -0.243 41.760 42.059 -0.093 0.000 0.953 175 L HN 0.648 nan 8.230 nan 0.000 0.454 176 G N -0.698 107.961 108.800 -0.234 0.000 2.227 176 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.168 176 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.168 176 G C 0.113 174.887 174.900 -0.209 0.000 1.006 176 G CA -0.682 44.264 45.100 -0.258 0.000 0.684 176 G HN 0.060 nan 8.290 nan 0.000 0.489 177 L N 2.995 124.108 121.223 -0.184 0.000 2.313 177 L HA 0.522 4.861 4.340 -0.002 0.000 0.282 177 L C 1.215 178.033 176.870 -0.086 0.000 1.092 177 L CA 0.051 54.819 54.840 -0.120 0.000 0.831 177 L CB 1.228 43.230 42.059 -0.095 0.000 1.159 177 L HN 0.423 nan 8.230 nan 0.000 0.442 178 S N 2.157 117.806 115.700 -0.085 0.000 2.707 178 S HA 0.405 4.874 4.470 -0.002 0.000 0.276 178 S C 0.032 174.483 174.600 -0.249 0.000 1.179 178 S CA -0.947 57.191 58.200 -0.104 0.000 0.992 178 S CB 1.079 64.268 63.200 -0.018 0.000 1.030 178 S HN 0.460 nan 8.310 nan 0.000 0.554 179 H N 0.896 119.932 119.070 -0.055 0.000 2.771 179 H HA 0.177 4.732 4.556 -0.002 0.000 0.364 179 H C -1.621 173.656 175.328 -0.085 0.000 1.133 179 H CA -1.439 54.487 56.048 -0.203 0.000 1.423 179 H CB -0.251 29.261 29.762 -0.416 0.000 1.425 179 H HN 0.469 nan 8.280 nan 0.000 0.606 180 P HA -0.118 nan 4.420 nan 0.000 0.218 180 P C 0.470 177.903 177.300 0.222 0.000 1.146 180 P CA 1.616 64.838 63.100 0.204 0.000 0.820 180 P CB 0.396 32.199 31.700 0.172 0.000 0.778 181 G N -2.337 106.535 108.800 0.119 0.000 2.645 181 G HA2 0.362 4.321 3.960 -0.002 0.000 0.292 181 G HA3 0.362 4.321 3.960 -0.002 0.000 0.292 181 G C -1.757 173.222 174.900 0.131 0.000 1.415 181 G CA -0.446 44.736 45.100 0.136 0.000 0.785 181 G HN -0.218 nan 8.290 nan 0.000 0.483 190 P HA 0.678 nan 4.420 nan 0.000 0.277 190 P C -0.018 177.298 177.300 0.025 0.000 1.240 190 P CA -0.043 63.137 63.100 0.134 0.000 0.798 190 P CB 1.103 32.998 31.700 0.325 0.000 0.979 191 T N -2.969 111.388 114.554 -0.328 0.000 2.778 191 T HA 0.206 4.554 4.350 -0.002 0.000 0.293 191 T C 0.514 174.404 174.700 -1.351 0.000 1.144 191 T CA -0.605 60.938 62.100 -0.928 0.000 1.010 191 T CB 0.339 68.933 68.868 -0.458 0.000 1.325 191 T HN 0.338 nan 8.240 nan 0.000 0.515 192 Y N 0.668 119.903 120.300 -1.775 0.000 2.298 192 Y HA -0.155 4.394 4.550 -0.002 0.000 0.287 192 Y C 3.026 178.553 175.900 -0.621 0.000 1.164 192 Y CA 2.150 59.422 58.100 -1.379 0.000 1.229 192 Y CB -0.131 37.861 38.460 -0.780 0.000 0.977 192 Y HN 0.553 nan 8.280 nan 0.000 0.538 193 R N 0.780 121.000 120.500 -0.467 0.000 2.159 193 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 193 R C 1.280 177.371 176.300 -0.348 0.000 1.131 193 R CA 2.085 57.973 56.100 -0.354 0.000 0.982 193 R CB -1.109 29.066 30.300 -0.209 0.000 0.868 193 R HN 0.648 nan 8.270 nan 0.000 0.453 194 D N -0.120 120.094 120.400 -0.309 0.000 2.340 194 D HA 0.209 4.848 4.640 -0.002 0.000 0.220 194 D C 0.526 176.741 176.300 -0.141 0.000 1.039 194 D CA 0.675 54.577 54.000 -0.164 0.000 0.866 194 D CB -0.011 40.760 40.800 -0.047 0.000 0.913 194 D HN 0.548 nan 8.370 nan 0.000 0.523 195 A N 0.639 123.287 122.820 -0.287 0.000 2.520 195 A HA 0.095 4.414 4.320 -0.002 0.000 0.235 195 A C 1.559 178.989 177.584 -0.257 0.000 1.065 195 A CA -0.202 51.684 52.037 -0.253 0.000 0.764 195 A CB 0.803 19.483 19.000 -0.534 0.000 1.002 195 A HN 0.011 nan 8.150 nan 0.000 0.502 196 V N 1.212 121.040 119.914 -0.143 0.000 2.788 196 V HA 0.024 4.143 4.120 -0.002 0.000 0.251 196 V C 0.385 176.350 176.094 -0.216 0.000 1.068 196 V CA 1.946 64.197 62.300 -0.082 0.000 1.090 196 V CB -1.456 30.423 31.823 0.093 0.000 0.710 196 V HN 0.860 nan 8.190 nan 0.000 0.467 197 Y N -3.704 116.315 120.300 -0.468 0.000 2.581 197 Y HA 0.797 5.345 4.550 -0.002 0.000 0.345 197 Y C 0.809 176.463 175.900 -0.411 0.000 1.036 197 Y CA -1.070 56.617 58.100 -0.689 0.000 1.042 197 Y CB 1.055 38.772 38.460 -1.239 0.000 1.289 197 Y HN -0.170 nan 8.280 nan 0.000 0.471 198 A N 0.860 123.488 122.820 -0.320 0.000 1.908 198 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 198 A C 1.227 178.705 177.584 -0.176 0.000 1.181 198 A CA 2.028 53.944 52.037 -0.201 0.000 0.627 198 A CB -0.770 18.145 19.000 -0.142 0.000 0.818 198 A HN 0.846 nan 8.150 nan 0.000 0.445 199 E N 0.566 120.605 120.200 -0.267 0.000 2.382 199 E HA 0.054 4.402 4.350 -0.002 0.000 0.190 199 E C -0.247 176.159 176.600 -0.324 0.000 1.125 199 E CA 0.157 56.250 56.400 -0.512 0.000 0.929 199 E CB -0.220 29.060 29.700 -0.700 0.000 1.053 199 E HN 0.481 nan 8.360 nan 0.000 0.475 200 D N 1.437 121.525 120.400 -0.521 0.000 2.619 200 D HA 0.021 4.660 4.640 -0.002 0.000 0.224 200 D C -0.673 175.771 176.300 0.239 0.000 1.133 200 D CA -0.088 53.715 54.000 -0.328 0.000 1.017 200 D CB -0.330 40.116 40.800 -0.589 0.000 1.077 200 D HN 0.088 nan 8.370 nan 0.000 0.503 201 T N -1.450 113.270 114.554 0.277 0.000 2.821 201 T HA 0.341 4.690 4.350 -0.002 0.000 0.306 201 T C 0.726 175.610 174.700 0.307 0.000 1.313 201 T CA -1.168 61.116 62.100 0.306 0.000 1.012 201 T CB 1.046 70.040 68.868 0.211 0.000 1.298 201 T HN 0.264 nan 8.240 nan 0.000 0.502 202 R N 0.726 121.371 120.500 0.242 0.000 2.391 202 R HA 0.461 4.800 4.340 -0.002 0.000 0.225 202 R C 1.335 177.798 176.300 0.273 0.000 1.079 202 R CA 0.375 56.638 56.100 0.272 0.000 1.147 202 R CB -0.688 29.799 30.300 0.312 0.000 1.103 202 R HN 0.596 nan 8.270 nan 0.000 0.499 203 A N 0.296 123.220 122.820 0.174 0.000 2.030 203 A HA 0.071 4.389 4.320 -0.002 0.000 0.215 203 A C 0.956 178.504 177.584 -0.060 0.000 1.164 203 A CA 0.278 52.343 52.037 0.046 0.000 0.697 203 A CB -0.179 18.599 19.000 -0.370 0.000 0.827 203 A HN 0.448 nan 8.150 nan 0.000 0.457 204 Y N -1.196 119.248 120.300 0.241 0.000 2.524 204 Y HA 0.363 4.911 4.550 -0.002 0.000 0.270 204 Y C 0.977 177.051 175.900 0.289 0.000 1.094 204 Y CA 0.639 58.935 58.100 0.327 0.000 1.276 204 Y CB 0.567 39.212 38.460 0.308 0.000 1.130 204 Y HN 0.215 nan 8.280 nan 0.000 0.536 205 S N -0.382 115.558 115.700 0.399 0.000 2.543 205 S HA 0.293 4.762 4.470 -0.002 0.000 0.273 205 S C 0.325 175.091 174.600 0.276 0.000 1.152 205 S CA -0.507 57.879 58.200 0.310 0.000 0.910 205 S CB 1.130 64.519 63.200 0.314 0.000 1.105 205 S HN 0.131 nan 8.310 nan 0.000 0.465 206 V N 3.440 123.503 119.914 0.249 0.000 3.305 206 V HA 0.085 4.204 4.120 -0.002 0.000 0.269 206 V C 1.553 177.871 176.094 0.372 0.000 1.157 206 V CA 0.856 63.329 62.300 0.289 0.000 1.157 206 V CB -0.721 31.241 31.823 0.231 0.000 0.772 206 V HN 0.820 nan 8.190 nan 0.000 0.498 207 M N 0.674 120.432 119.600 0.262 0.000 2.558 207 M HA 0.214 4.693 4.480 -0.002 0.000 0.255 207 M C 1.273 177.666 176.300 0.154 0.000 1.113 207 M CA 0.605 56.004 55.300 0.165 0.000 1.097 207 M CB -0.704 31.900 32.600 0.005 0.000 1.426 207 M HN 0.516 nan 8.290 nan 0.000 0.488 208 S N -0.292 115.484 115.700 0.127 0.000 2.576 208 S HA 0.150 4.619 4.470 -0.002 0.000 0.276 208 S C 0.707 175.246 174.600 -0.102 0.000 1.339 208 S CA -0.324 57.833 58.200 -0.072 0.000 1.039 208 S CB 0.651 63.892 63.200 0.068 0.000 0.902 208 S HN 0.394 nan 8.310 nan 0.000 0.516 209 Y N 1.318 121.287 120.300 -0.552 0.000 2.500 209 Y HA 0.183 4.732 4.550 -0.002 0.000 0.270 209 Y C 0.201 175.746 175.900 -0.592 0.000 1.134 209 Y CA -0.833 56.801 58.100 -0.775 0.000 1.293 209 Y CB 0.346 37.934 38.460 -1.453 0.000 1.063 209 Y HN 0.588 nan 8.280 nan 0.000 0.534 210 W N 0.978 122.429 121.300 0.252 0.000 2.496 210 W HA 0.392 5.050 4.660 -0.002 0.000 0.327 210 W C 0.377 176.949 176.519 0.089 0.000 1.086 210 W CA -1.275 56.164 57.345 0.157 0.000 1.222 210 W CB 0.869 30.445 29.460 0.194 0.000 1.304 210 W HN -0.270 nan 8.180 nan 0.000 0.547 211 S N 1.312 117.176 115.700 0.273 0.000 2.603 211 S HA -0.031 4.438 4.470 -0.002 0.000 0.268 211 S C 1.285 175.853 174.600 -0.053 0.000 1.317 211 S CA -0.251 57.998 58.200 0.081 0.000 1.012 211 S CB 1.213 64.423 63.200 0.016 0.000 0.926 211 S HN 0.653 nan 8.310 nan 0.000 0.539 212 E N 2.206 122.285 120.200 -0.202 0.000 2.267 212 E HA -0.276 4.073 4.350 -0.002 0.000 0.197 212 E C 1.594 177.991 176.600 -0.339 0.000 0.998 212 E CA 1.592 57.769 56.400 -0.372 0.000 0.830 212 E CB -0.562 28.557 29.700 -0.968 0.000 0.751 212 E HN 0.963 nan 8.360 nan 0.000 0.491 213 K N 1.071 121.300 120.400 -0.284 0.000 2.209 213 K HA -0.085 4.234 4.320 -0.002 0.000 0.204 213 K C 1.705 178.160 176.600 -0.242 0.000 1.048 213 K CA 1.258 57.407 56.287 -0.230 0.000 0.940 213 K CB -0.157 32.239 32.500 -0.172 0.000 0.729 213 K HN -0.042 nan 8.250 nan 0.000 0.451 214 N N 0.761 119.259 118.700 -0.336 0.000 2.289 214 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 214 N C 0.917 176.131 175.510 -0.493 0.000 1.016 214 N CA 1.873 54.571 53.050 -0.587 0.000 0.872 214 N CB -0.038 37.746 38.487 -1.172 0.000 0.973 214 N HN 0.557 nan 8.380 nan 0.000 0.433 215 T N -3.464 110.919 114.554 -0.285 0.000 3.105 215 T HA 0.425 4.774 4.350 -0.002 0.000 0.253 215 T C 1.274 175.953 174.700 -0.036 0.000 1.047 215 T CA 0.337 62.378 62.100 -0.098 0.000 0.944 215 T CB 0.791 69.721 68.868 0.104 0.000 1.016 215 T HN 0.249 nan 8.240 nan 0.000 0.544 216 G N 0.951 109.700 108.800 -0.086 0.000 2.217 216 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.246 216 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.246 216 G C -0.014 174.879 174.900 -0.011 0.000 0.990 216 G CA -0.285 44.800 45.100 -0.026 0.000 0.627 216 G HN 0.595 nan 8.290 nan 0.000 0.522 217 Q N -0.230 119.522 119.800 -0.079 0.000 2.394 217 Q HA 0.600 4.939 4.340 -0.002 0.000 0.248 217 Q C 0.116 175.971 176.000 -0.242 0.000 0.992 217 Q CA 0.107 55.835 55.803 -0.126 0.000 0.888 217 Q CB 1.833 30.389 28.738 -0.305 0.000 1.257 217 Q HN 0.349 nan 8.270 nan 0.000 0.462 218 V N 3.163 123.008 119.914 -0.115 0.000 2.443 218 V HA 0.248 4.367 4.120 -0.002 0.000 0.293 218 V C -0.625 175.553 176.094 0.141 0.000 1.021 218 V CA -0.370 61.880 62.300 -0.083 0.000 0.848 218 V CB 0.983 32.786 31.823 -0.034 0.000 0.998 218 V HN 0.735 nan 8.190 nan 0.000 0.424 219 F N 1.749 121.631 119.950 -0.114 0.000 2.602 219 F HA 0.386 4.912 4.527 -0.002 0.000 0.284 219 F C 1.185 176.910 175.800 -0.125 0.000 1.111 219 F CA 0.452 58.370 58.000 -0.136 0.000 1.405 219 F CB 0.458 39.362 39.000 -0.160 0.000 1.121 219 F HN 0.563 nan 8.300 nan 0.000 0.603 220 T N -0.544 114.053 114.554 0.073 0.000 2.693 220 T HA 0.414 4.763 4.350 -0.002 0.000 0.304 220 T C -1.465 173.228 174.700 -0.013 0.000 1.471 220 T CA -0.809 61.299 62.100 0.013 0.000 0.993 220 T CB 1.681 70.550 68.868 0.002 0.000 1.554 220 T HN 0.067 nan 8.240 nan 0.000 0.496 221 K N 0.197 120.590 120.400 -0.012 0.000 2.280 221 K HA 0.669 4.988 4.320 -0.002 0.000 0.234 221 K C 0.107 176.699 176.600 -0.013 0.000 1.028 221 K CA -0.733 55.544 56.287 -0.016 0.000 0.882 221 K CB 1.023 33.516 32.500 -0.012 0.000 1.194 221 K HN 0.532 nan 8.250 nan 0.000 0.458 222 T N -0.828 113.718 114.554 -0.013 0.000 2.939 222 T HA 0.190 4.538 4.350 -0.002 0.000 0.319 222 T C 1.158 175.859 174.700 0.001 0.000 1.082 222 T CA 1.843 63.939 62.100 -0.007 0.000 1.133 222 T CB -0.669 68.194 68.868 -0.009 0.000 1.019 222 T HN 0.972 nan 8.240 nan 0.000 0.548 223 G N 3.250 112.055 108.800 0.008 0.000 2.179 223 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.260 223 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.260 223 G C -0.101 174.812 174.900 0.022 0.000 0.977 223 G CA 0.511 45.619 45.100 0.013 0.000 0.641 223 G HN 0.802 nan 8.290 nan 0.000 0.533 224 E N -0.398 119.816 120.200 0.023 0.000 2.293 224 E HA 0.567 4.916 4.350 -0.002 0.000 0.270 224 E C 0.097 176.726 176.600 0.047 0.000 0.879 224 E CA -0.473 55.948 56.400 0.035 0.000 0.756 224 E CB 1.955 31.668 29.700 0.021 0.000 1.208 224 E HN 0.407 nan 8.360 nan 0.000 0.428 225 G N 0.517 109.375 108.800 0.097 0.000 2.379 225 G HA2 0.623 4.582 3.960 -0.002 0.000 0.327 225 G HA3 0.623 4.582 3.960 -0.002 0.000 0.327 225 G C -1.054 173.881 174.900 0.058 0.000 1.145 225 G CA -0.493 44.712 45.100 0.175 0.000 0.905 225 G HN 0.446 nan 8.290 nan 0.000 0.466 226 A N 1.805 124.470 122.820 -0.258 0.000 2.442 226 A HA 0.720 5.039 4.320 -0.002 0.000 0.284 226 A C -1.760 175.555 177.584 -0.448 0.000 1.058 226 A CA -0.566 51.369 52.037 -0.169 0.000 0.738 226 A CB 0.834 19.788 19.000 -0.077 0.000 1.242 226 A HN 0.671 nan 8.150 nan 0.000 0.421 227 Y N 0.953 121.335 120.300 0.138 0.000 2.433 227 Y HA 0.590 5.139 4.550 -0.002 0.000 0.337 227 Y C 0.593 176.542 175.900 0.081 0.000 1.026 227 Y CA -0.535 57.664 58.100 0.166 0.000 1.037 227 Y CB 2.118 40.715 38.460 0.229 0.000 1.245 227 Y HN 0.954 nan 8.280 nan 0.000 0.443 228 A N 1.596 124.520 122.820 0.173 0.000 2.566 228 A HA 0.191 4.509 4.320 -0.002 0.000 0.245 228 A C 0.878 178.476 177.584 0.023 0.000 1.056 228 A CA 0.504 52.574 52.037 0.054 0.000 0.757 228 A CB 0.106 19.129 19.000 0.037 0.000 0.979 228 A HN 0.894 nan 8.150 nan 0.000 0.508 229 S N 1.279 116.946 115.700 -0.056 0.000 2.436 229 S HA 0.260 4.729 4.470 -0.002 0.000 0.228 229 S C 1.038 175.401 174.600 -0.395 0.000 1.014 229 S CA 0.908 59.031 58.200 -0.129 0.000 0.950 229 S CB -0.076 63.109 63.200 -0.025 0.000 0.784 229 S HN 1.126 nan 8.310 nan 0.000 0.504 230 A N 1.310 123.727 122.820 -0.673 0.000 2.387 230 A HA 0.730 5.049 4.320 -0.002 0.000 0.303 230 A C -2.948 174.257 177.584 -0.631 0.000 1.145 230 A CA -2.189 49.278 52.037 -0.949 0.000 0.801 230 A CB 0.164 17.978 19.000 -1.977 0.000 1.342 230 A HN -0.009 nan 8.150 nan 0.000 0.440 231 P HA 0.118 nan 4.420 nan 0.000 0.261 231 P C -0.525 176.634 177.300 -0.235 0.000 1.173 231 P CA 0.684 63.417 63.100 -0.611 0.000 0.760 231 P CB 0.184 31.342 31.700 -0.903 0.000 0.783 232 L N 3.030 124.219 121.223 -0.057 0.000 2.569 232 L HA 0.215 4.554 4.340 -0.002 0.000 0.247 232 L C 2.000 178.938 176.870 0.113 0.000 1.135 232 L CA -0.786 54.094 54.840 0.068 0.000 0.812 232 L CB -0.119 42.031 42.059 0.151 0.000 1.431 232 L HN 0.271 nan 8.230 nan 0.000 0.499 233 L N 0.593 121.909 121.223 0.154 0.000 1.978 233 L HA -0.276 4.063 4.340 -0.002 0.000 0.218 233 L C 1.892 178.872 176.870 0.183 0.000 1.075 233 L CA 2.145 57.070 54.840 0.142 0.000 0.767 233 L CB -0.615 41.503 42.059 0.098 0.000 0.890 233 L HN 0.615 nan 8.230 nan 0.000 0.434 234 D N -0.597 119.959 120.400 0.260 0.000 2.178 234 D HA -0.146 4.493 4.640 -0.002 0.000 0.202 234 D C 1.842 178.258 176.300 0.193 0.000 0.974 234 D CA 1.226 55.367 54.000 0.235 0.000 0.841 234 D CB -0.345 40.636 40.800 0.302 0.000 0.953 234 D HN 0.477 nan 8.370 nan 0.000 0.478 235 D N 0.645 121.168 120.400 0.205 0.000 2.097 235 D HA -0.102 4.537 4.640 -0.002 0.000 0.195 235 D C 2.351 178.784 176.300 0.222 0.000 0.989 235 D CA 0.498 54.642 54.000 0.241 0.000 0.827 235 D CB -0.185 40.743 40.800 0.213 0.000 0.966 235 D HN 0.269 nan 8.370 nan 0.000 0.456 236 I N 1.531 122.174 120.570 0.121 0.000 2.163 236 I HA -0.283 3.886 4.170 -0.002 0.000 0.243 236 I C 2.621 178.762 176.117 0.040 0.000 1.085 236 I CA 1.149 62.482 61.300 0.055 0.000 1.347 236 I CB -0.273 37.741 38.000 0.024 0.000 1.044 236 I HN -0.078 nan 8.210 nan 0.000 0.408 237 A N 0.734 123.596 122.820 0.070 0.000 1.883 237 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 237 A C 2.542 180.150 177.584 0.040 0.000 1.186 237 A CA 2.110 54.178 52.037 0.052 0.000 0.624 237 A CB -0.927 18.118 19.000 0.076 0.000 0.822 237 A HN 0.455 nan 8.150 nan 0.000 0.444 238 A N -0.945 121.919 122.820 0.072 0.000 1.877 238 A HA -0.031 4.288 4.320 -0.002 0.000 0.216 238 A C 2.332 179.932 177.584 0.026 0.000 1.186 238 A CA 1.815 53.879 52.037 0.045 0.000 0.620 238 A CB -1.129 17.914 19.000 0.072 0.000 0.822 238 A HN 0.800 nan 8.150 nan 0.000 0.443 239 V N 0.022 120.005 119.914 0.115 0.000 2.626 239 V HA -0.232 3.887 4.120 -0.002 0.000 0.252 239 V C 2.324 178.464 176.094 0.077 0.000 1.067 239 V CA 2.365 64.747 62.300 0.136 0.000 1.081 239 V CB -0.591 31.441 31.823 0.348 0.000 0.686 239 V HN 0.703 nan 8.190 nan 0.000 0.468 240 Q N -0.528 119.280 119.800 0.014 0.000 2.245 240 Q HA -0.172 4.167 4.340 -0.002 0.000 0.201 240 Q C 2.243 178.219 176.000 -0.039 0.000 0.955 240 Q CA 1.294 57.075 55.803 -0.036 0.000 0.870 240 Q CB -0.135 28.526 28.738 -0.128 0.000 0.945 240 Q HN 0.587 nan 8.270 nan 0.000 0.461 241 K N 1.142 121.510 120.400 -0.053 0.000 2.057 241 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 241 K C 1.949 178.464 176.600 -0.142 0.000 1.049 241 K CA 0.884 57.127 56.287 -0.073 0.000 0.931 241 K CB 0.037 32.497 32.500 -0.067 0.000 0.714 241 K HN 0.161 nan 8.250 nan 0.000 0.440 242 L N -0.564 120.506 121.223 -0.256 0.000 2.044 242 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 242 L C 1.438 177.943 176.870 -0.610 0.000 1.075 242 L CA 1.266 55.770 54.840 -0.560 0.000 0.747 242 L CB -0.210 41.269 42.059 -0.967 0.000 0.903 242 L HN 0.227 nan 8.230 nan 0.000 0.435 243 Y N -0.766 119.534 120.300 0.000 0.000 2.500 243 Y HA 0.482 5.031 4.550 -0.002 0.000 0.246 243 Y C 0.971 176.870 175.900 -0.003 0.000 1.146 243 Y CA -0.193 57.908 58.100 0.002 0.000 1.230 243 Y CB 0.305 38.764 38.460 -0.001 0.000 1.214 243 Y HN 0.142 nan 8.280 nan 0.000 0.526 244 G N 1.004 109.858 108.800 0.091 0.000 2.721 244 G HA2 0.146 4.105 3.960 -0.002 0.000 0.686 244 G HA3 0.146 4.105 3.960 -0.002 0.000 0.686 244 G C -0.333 174.586 174.900 0.032 0.000 1.236 244 G CA -0.853 44.285 45.100 0.062 0.000 0.786 244 G HN 0.579 nan 8.290 nan 0.000 0.616 245 A N 1.335 124.160 122.820 0.009 0.000 2.450 245 A HA 0.570 4.889 4.320 -0.002 0.000 0.255 245 A C 0.787 178.425 177.584 0.090 0.000 1.096 245 A CA 0.246 52.245 52.037 -0.062 0.000 0.778 245 A CB 0.485 19.512 19.000 0.045 0.000 1.031 245 A HN 1.456 nan 8.150 nan 0.000 0.494 246 N N 3.053 121.801 118.700 0.079 0.000 2.555 246 N HA 0.160 4.898 4.740 -0.002 0.000 0.244 246 N C 0.432 176.239 175.510 0.494 0.000 1.114 246 N CA -0.156 53.036 53.050 0.238 0.000 0.963 246 N CB 0.052 38.660 38.487 0.201 0.000 1.276 246 N HN 0.619 nan 8.380 nan 0.000 0.510 247 L N 1.887 123.337 121.223 0.379 0.000 2.551 247 L HA 0.019 4.357 4.340 -0.002 0.000 0.228 247 L C 1.462 178.448 176.870 0.193 0.000 1.153 247 L CA 0.637 55.668 54.840 0.318 0.000 0.851 247 L CB -0.013 42.173 42.059 0.210 0.000 0.959 247 L HN 0.473 nan 8.230 nan 0.000 0.451 248 E N -0.556 119.758 120.200 0.190 0.000 2.371 248 E HA -0.063 4.286 4.350 -0.002 0.000 0.194 248 E C 1.078 177.753 176.600 0.124 0.000 1.012 248 E CA 0.393 56.869 56.400 0.127 0.000 0.860 248 E CB 0.144 29.908 29.700 0.107 0.000 0.811 248 E HN 0.320 nan 8.360 nan 0.000 0.502 249 T N -0.034 114.636 114.554 0.193 0.000 2.851 249 T HA 0.089 4.438 4.350 -0.002 0.000 0.298 249 T C 0.151 174.898 174.700 0.078 0.000 0.977 249 T CA -0.406 61.798 62.100 0.174 0.000 1.126 249 T CB 0.443 69.493 68.868 0.303 0.000 0.916 249 T HN 0.140 nan 8.240 nan 0.000 0.529 250 R N 2.017 122.544 120.500 0.044 0.000 3.251 250 R HA -0.200 4.139 4.340 -0.002 0.000 0.249 250 R C 1.148 177.421 176.300 -0.044 0.000 0.949 250 R CA 0.453 56.543 56.100 -0.017 0.000 0.645 250 R CB -1.960 28.331 30.300 -0.015 0.000 1.065 250 R HN 0.853 nan 8.270 nan 0.000 0.452 251 A N 0.300 123.105 122.820 -0.025 0.000 2.123 251 A HA -0.065 4.254 4.320 -0.002 0.000 0.214 251 A C 1.019 178.581 177.584 -0.037 0.000 1.152 251 A CA 1.028 53.046 52.037 -0.032 0.000 0.728 251 A CB 0.008 19.006 19.000 -0.004 0.000 0.814 251 A HN 0.608 nan 8.150 nan 0.000 0.464 252 D N 0.003 120.379 120.400 -0.040 0.000 2.469 252 D HA 0.164 4.803 4.640 -0.002 0.000 0.278 252 D C -0.901 175.363 176.300 -0.059 0.000 1.231 252 D CA -0.712 53.262 54.000 -0.043 0.000 1.075 252 D CB -0.302 40.472 40.800 -0.042 0.000 1.121 252 D HN -0.011 nan 8.370 nan 0.000 0.571 253 D N -0.805 119.558 120.400 -0.061 0.000 2.389 253 D HA 0.332 4.971 4.640 -0.002 0.000 0.247 253 D C -0.376 175.853 176.300 -0.119 0.000 1.128 253 D CA 0.395 54.352 54.000 -0.073 0.000 0.884 253 D CB 0.760 41.523 40.800 -0.061 0.000 1.194 253 D HN 0.221 nan 8.370 nan 0.000 0.441 254 T N 0.763 115.228 114.554 -0.149 0.000 2.921 254 T HA 0.396 4.745 4.350 -0.002 0.000 0.297 254 T C -0.249 174.238 174.700 -0.354 0.000 1.013 254 T CA -0.703 61.215 62.100 -0.302 0.000 0.990 254 T CB 1.636 70.258 68.868 -0.410 0.000 1.023 254 T HN -0.021 nan 8.240 nan 0.000 0.447 255 V N 3.492 123.151 119.914 -0.425 0.000 2.435 255 V HA 0.529 4.648 4.120 -0.002 0.000 0.290 255 V C -1.114 174.647 176.094 -0.555 0.000 1.030 255 V CA -0.816 61.284 62.300 -0.334 0.000 0.881 255 V CB 0.718 32.418 31.823 -0.205 0.000 0.983 255 V HN 0.807 nan 8.190 nan 0.000 0.445 256 Y N 2.186 122.348 120.300 -0.229 0.000 2.468 256 Y HA 0.805 5.354 4.550 -0.002 0.000 0.342 256 Y C 0.956 176.784 175.900 -0.119 0.000 1.021 256 Y CA 0.700 58.648 58.100 -0.253 0.000 1.079 256 Y CB 2.049 40.295 38.460 -0.356 0.000 1.226 256 Y HN 0.962 nan 8.280 nan 0.000 0.460 257 G N 1.196 110.102 108.800 0.175 0.000 2.662 257 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.236 257 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.236 257 G C -0.766 174.112 174.900 -0.036 0.000 1.212 257 G CA -0.740 44.509 45.100 0.248 0.000 0.968 257 G HN 0.428 nan 8.290 nan 0.000 0.576 258 F N 2.707 122.673 119.950 0.027 0.000 2.410 258 F HA 0.443 4.968 4.527 -0.002 0.000 0.334 258 F C 1.653 177.406 175.800 -0.078 0.000 1.134 258 F CA 0.770 58.735 58.000 -0.058 0.000 1.227 258 F CB 0.570 39.501 39.000 -0.116 0.000 1.194 258 F HN 0.545 nan 8.300 nan 0.000 0.571 259 N N -0.086 118.671 118.700 0.095 0.000 2.693 259 N HA -0.231 4.508 4.740 -0.002 0.000 0.249 259 N C -0.057 175.416 175.510 -0.061 0.000 1.119 259 N CA 0.794 53.848 53.050 0.006 0.000 0.717 259 N CB -1.396 37.091 38.487 -0.000 0.000 1.071 259 N HN 0.492 nan 8.380 nan 0.000 0.555 260 S N 0.186 115.835 115.700 -0.085 0.000 2.560 260 S HA 0.222 4.691 4.470 -0.002 0.000 0.284 260 S C 1.411 175.899 174.600 -0.187 0.000 1.327 260 S CA 0.816 58.916 58.200 -0.165 0.000 1.055 260 S CB 0.682 63.788 63.200 -0.155 0.000 0.868 260 S HN 0.403 nan 8.310 nan 0.000 0.506 261 T N 1.476 115.869 114.554 -0.267 0.000 3.132 261 T HA 0.456 4.805 4.350 -0.002 0.000 0.274 261 T C 1.119 175.650 174.700 -0.282 0.000 1.011 261 T CA 0.128 62.091 62.100 -0.229 0.000 0.899 261 T CB 0.155 68.900 68.868 -0.204 0.000 1.089 261 T HN 0.637 nan 8.240 nan 0.000 0.543 262 A N 1.582 124.178 122.820 -0.373 0.000 2.169 262 A HA 0.277 4.595 4.320 -0.002 0.000 0.212 262 A C 1.122 178.607 177.584 -0.166 0.000 1.153 262 A CA 0.624 52.450 52.037 -0.352 0.000 0.756 262 A CB -0.707 17.985 19.000 -0.513 0.000 0.813 262 A HN 0.577 nan 8.150 nan 0.000 0.471 263 D N -1.136 119.169 120.400 -0.158 0.000 2.708 263 D HA -0.134 4.505 4.640 -0.002 0.000 0.236 263 D C -0.547 175.659 176.300 -0.156 0.000 1.146 263 D CA 0.711 54.636 54.000 -0.125 0.000 0.662 263 D CB -0.653 40.095 40.800 -0.087 0.000 1.059 263 D HN 0.322 nan 8.370 nan 0.000 0.428 264 R N 0.215 120.566 120.500 -0.248 0.000 2.515 264 R HA 0.194 4.533 4.340 -0.002 0.000 0.291 264 R C 0.920 176.885 176.300 -0.558 0.000 1.046 264 R CA -0.182 55.595 56.100 -0.537 0.000 0.914 264 R CB 1.388 31.113 30.300 -0.958 0.000 1.191 264 R HN 0.108 nan 8.270 nan 0.000 0.435 265 D N 2.664 122.822 120.400 -0.403 0.000 2.158 265 D HA -0.229 4.410 4.640 -0.002 0.000 0.197 265 D C 1.350 177.552 176.300 -0.164 0.000 0.995 265 D CA 1.600 55.479 54.000 -0.201 0.000 0.846 265 D CB -0.378 40.383 40.800 -0.065 0.000 0.941 265 D HN 0.575 nan 8.370 nan 0.000 0.456 266 F N -1.654 118.231 119.950 -0.109 0.000 2.604 266 F HA 0.139 4.665 4.527 -0.002 0.000 0.298 266 F C 1.246 177.013 175.800 -0.055 0.000 1.131 266 F CA -0.097 57.841 58.000 -0.104 0.000 1.457 266 F CB -0.770 38.109 39.000 -0.202 0.000 1.095 266 F HN -0.172 nan 8.300 nan 0.000 0.574 267 Y N 0.298 120.422 120.300 -0.294 0.000 2.458 267 Y HA 0.338 4.887 4.550 -0.002 0.000 0.256 267 Y C 0.897 176.709 175.900 -0.147 0.000 1.159 267 Y CA -1.143 56.748 58.100 -0.347 0.000 1.261 267 Y CB -0.228 37.998 38.460 -0.390 0.000 1.119 267 Y HN 0.087 nan 8.280 nan 0.000 0.524 268 S N 0.715 116.430 115.700 0.026 0.000 2.475 268 S HA 0.836 5.305 4.470 -0.002 0.000 0.298 268 S C -0.498 174.059 174.600 -0.071 0.000 1.119 268 S CA -0.440 57.736 58.200 -0.039 0.000 1.085 268 S CB 0.691 63.840 63.200 -0.085 0.000 1.028 268 S HN 0.196 nan 8.310 nan 0.000 0.489 269 A N 2.763 125.428 122.820 -0.258 0.000 2.371 269 A HA 0.681 5.000 4.320 -0.002 0.000 0.311 269 A C 0.583 177.800 177.584 -0.610 0.000 1.068 269 A CA -0.375 51.330 52.037 -0.553 0.000 0.744 269 A CB 1.367 19.699 19.000 -1.112 0.000 1.239 269 A HN 0.960 nan 8.150 nan 0.000 0.435 270 T N -2.090 112.283 114.554 -0.303 0.000 2.969 270 T HA 0.348 4.697 4.350 -0.002 0.000 0.258 270 T C 0.613 175.429 174.700 0.195 0.000 0.962 270 T CA 0.732 62.824 62.100 -0.012 0.000 0.903 270 T CB -0.405 68.463 68.868 -0.001 0.000 1.177 270 T HN 1.416 nan 8.240 nan 0.000 0.511 271 S N 0.840 116.642 115.700 0.169 0.000 2.595 271 S HA 0.558 5.027 4.470 -0.002 0.000 0.281 271 S C 1.028 175.823 174.600 0.325 0.000 1.117 271 S CA -0.005 58.341 58.200 0.244 0.000 0.873 271 S CB 1.742 65.022 63.200 0.133 0.000 1.108 271 S HN 0.279 nan 8.310 nan 0.000 0.477 272 S N 0.145 116.015 115.700 0.284 0.000 2.469 272 S HA -0.125 4.344 4.470 -0.002 0.000 0.238 272 S C 1.499 176.365 174.600 0.444 0.000 0.998 272 S CA 1.372 59.806 58.200 0.389 0.000 0.957 272 S CB -1.344 61.991 63.200 0.225 0.000 0.764 272 S HN 1.129 nan 8.310 nan 0.000 0.514 273 T N -1.729 112.992 114.554 0.279 0.000 3.107 273 T HA 0.167 4.516 4.350 -0.002 0.000 0.249 273 T C -0.085 174.732 174.700 0.194 0.000 1.096 273 T CA -0.374 61.843 62.100 0.195 0.000 1.012 273 T CB -0.434 68.502 68.868 0.113 0.000 0.977 273 T HN 0.145 nan 8.240 nan 0.000 0.527 274 D N 2.644 123.212 120.400 0.280 0.000 2.455 274 D HA 0.159 4.798 4.640 -0.002 0.000 0.241 274 D C -0.042 176.354 176.300 0.159 0.000 1.138 274 D CA 0.380 54.501 54.000 0.201 0.000 0.877 274 D CB 0.729 41.623 40.800 0.157 0.000 1.187 274 D HN 0.365 nan 8.370 nan 0.000 0.451 275 K N 2.604 123.036 120.400 0.054 0.000 2.300 275 K HA 0.296 4.615 4.320 -0.002 0.000 0.264 275 K C -0.306 176.253 176.600 -0.068 0.000 1.083 275 K CA -0.442 55.816 56.287 -0.048 0.000 0.958 275 K CB 0.664 33.134 32.500 -0.051 0.000 1.318 275 K HN 0.227 nan 8.250 nan 0.000 0.448 276 L N 4.960 126.113 121.223 -0.117 0.000 2.290 276 L HA 0.433 4.771 4.340 -0.002 0.000 0.284 276 L C 0.004 176.642 176.870 -0.386 0.000 1.078 276 L CA -0.413 54.356 54.840 -0.119 0.000 0.815 276 L CB 0.479 42.481 42.059 -0.095 0.000 1.162 276 L HN 0.469 nan 8.230 nan 0.000 0.435 277 I N 5.279 125.687 120.570 -0.271 0.000 2.560 277 I HA 0.357 4.526 4.170 -0.002 0.000 0.278 277 I C -0.876 175.191 176.117 -0.083 0.000 1.089 277 I CA -0.327 60.726 61.300 -0.412 0.000 1.086 277 I CB 0.872 38.593 38.000 -0.463 0.000 1.202 277 I HN 0.415 nan 8.210 nan 0.000 0.471 278 F N 2.797 122.729 119.950 -0.031 0.000 2.741 278 F HA 0.746 5.272 4.527 -0.002 0.000 0.313 278 F C -1.003 174.856 175.800 0.099 0.000 1.153 278 F CA -1.449 56.587 58.000 0.060 0.000 0.931 278 F CB 1.536 40.682 39.000 0.243 0.000 1.335 278 F HN 0.092 nan 8.300 nan 0.000 0.460 279 S N 1.060 117.061 115.700 0.503 0.000 2.519 279 S HA 0.710 5.179 4.470 -0.002 0.000 0.309 279 S C -1.403 173.462 174.600 0.441 0.000 1.100 279 S CA -0.548 57.854 58.200 0.336 0.000 1.059 279 S CB 1.195 64.491 63.200 0.161 0.000 1.008 279 S HN 0.688 nan 8.310 nan 0.000 0.478 280 V N 6.601 126.680 119.914 0.275 0.000 2.455 280 V HA 0.293 4.412 4.120 -0.002 0.000 0.273 280 V C -0.041 176.097 176.094 0.074 0.000 1.045 280 V CA -0.392 61.887 62.300 -0.036 0.000 0.976 280 V CB 0.381 31.938 31.823 -0.444 0.000 0.993 280 V HN 0.838 nan 8.190 nan 0.000 0.475 281 W N 6.425 127.733 121.300 0.014 0.000 2.529 281 W HA 0.551 5.210 4.660 -0.002 0.000 0.321 281 W C -1.232 175.313 176.519 0.043 0.000 1.047 281 W CA -0.596 56.785 57.345 0.060 0.000 1.216 281 W CB 1.674 31.220 29.460 0.143 0.000 1.357 281 W HN 0.589 nan 8.180 nan 0.000 0.489 282 D N 3.040 122.760 120.400 -1.133 0.000 2.966 282 D HA 0.207 4.846 4.640 -0.002 0.000 0.222 282 D C 0.465 176.249 176.300 -0.860 0.000 1.292 282 D CA -0.322 53.258 54.000 -0.700 0.000 0.907 282 D CB 2.074 42.685 40.800 -0.315 0.000 1.621 282 D HN 0.624 nan 8.370 nan 0.000 0.557 283 G N 1.357 109.852 108.800 -0.508 0.000 2.813 283 G HA2 0.460 4.419 3.960 -0.002 0.000 0.209 283 G HA3 0.460 4.419 3.960 -0.002 0.000 0.209 283 G C 0.715 175.518 174.900 -0.163 0.000 1.150 283 G CA 0.554 45.475 45.100 -0.298 0.000 0.785 283 G HN 0.743 nan 8.290 nan 0.000 0.535 284 G N -2.669 106.041 108.800 -0.150 0.000 2.352 284 G HA2 0.583 4.542 3.960 -0.002 0.000 0.302 284 G HA3 0.583 4.542 3.960 -0.002 0.000 0.302 284 G C -0.067 174.795 174.900 -0.064 0.000 1.370 284 G CA 0.288 45.337 45.100 -0.086 0.000 0.918 284 G HN 1.764 nan 8.290 nan 0.000 0.610 285 G N -0.614 108.160 108.800 -0.042 0.000 2.631 285 G HA2 0.222 4.180 3.960 -0.002 0.000 0.504 285 G HA3 0.222 4.180 3.960 -0.002 0.000 0.504 285 G C -0.485 174.398 174.900 -0.029 0.000 1.306 285 G CA 0.170 45.249 45.100 -0.034 0.000 0.897 285 G HN 1.519 nan 8.290 nan 0.000 0.520 286 N N 1.428 120.114 118.700 -0.024 0.000 2.457 286 N HA 0.376 5.115 4.740 -0.002 0.000 0.250 286 N C -1.047 174.451 175.510 -0.020 0.000 0.982 286 N CA -0.294 52.748 53.050 -0.014 0.000 0.941 286 N CB 0.548 39.031 38.487 -0.006 0.000 1.120 286 N HN 0.534 nan 8.380 nan 0.000 0.505 287 D N 1.840 122.236 120.400 -0.007 0.000 2.374 287 D HA 0.429 5.067 4.640 -0.002 0.000 0.239 287 D C -0.437 175.873 176.300 0.015 0.000 0.991 287 D CA -0.185 53.819 54.000 0.006 0.000 0.960 287 D CB 2.079 42.916 40.800 0.062 0.000 1.284 287 D HN 0.319 nan 8.370 nan 0.000 0.512 288 T N 0.515 115.077 114.554 0.013 0.000 2.916 288 T HA 0.391 4.740 4.350 -0.002 0.000 0.298 288 T C -0.092 174.591 174.700 -0.028 0.000 1.031 288 T CA -0.675 61.417 62.100 -0.014 0.000 0.993 288 T CB 1.256 70.093 68.868 -0.052 0.000 1.045 288 T HN 0.118 nan 8.240 nan 0.000 0.454 289 L N 2.936 124.084 121.223 -0.125 0.000 2.255 289 L HA 0.414 4.753 4.340 -0.002 0.000 0.289 289 L C -0.147 176.379 176.870 -0.574 0.000 1.046 289 L CA -0.694 53.906 54.840 -0.400 0.000 0.816 289 L CB 0.733 42.551 42.059 -0.401 0.000 1.197 289 L HN 0.611 nan 8.230 nan 0.000 0.427 290 D N 4.017 124.119 120.400 -0.496 0.000 2.443 290 D HA 0.209 4.848 4.640 -0.002 0.000 0.221 290 D C -0.431 175.831 176.300 -0.064 0.000 1.097 290 D CA -0.330 53.532 54.000 -0.231 0.000 0.865 290 D CB 0.669 41.435 40.800 -0.057 0.000 1.034 290 D HN 0.184 nan 8.370 nan 0.000 0.511 291 F N 1.538 121.652 119.950 0.274 0.000 2.908 291 F HA 0.104 4.630 4.527 -0.002 0.000 0.328 291 F C 2.122 178.015 175.800 0.154 0.000 1.211 291 F CA -0.558 57.683 58.000 0.402 0.000 1.291 291 F CB -0.065 39.220 39.000 0.475 0.000 0.962 291 F HN 0.254 nan 8.300 nan 0.000 0.505 292 S N -1.103 114.629 115.700 0.052 0.000 2.453 292 S HA -0.041 4.428 4.470 -0.002 0.000 0.231 292 S C 2.170 176.461 174.600 -0.515 0.000 1.005 292 S CA 0.966 59.062 58.200 -0.173 0.000 0.949 292 S CB -0.527 62.566 63.200 -0.179 0.000 0.774 292 S HN 0.396 nan 8.310 nan 0.000 0.510 293 G N 0.052 108.010 108.800 -1.403 0.000 2.848 293 G HA2 0.241 4.200 3.960 -0.002 0.000 0.208 293 G HA3 0.241 4.200 3.960 -0.002 0.000 0.208 293 G C -0.051 174.323 174.900 -0.877 0.000 1.152 293 G CA -0.247 43.721 45.100 -1.887 0.000 0.789 293 G HN 0.422 nan 8.290 nan 0.000 0.531 294 F N 0.642 120.477 119.950 -0.191 0.000 2.385 294 F HA 0.368 4.894 4.527 -0.002 0.000 0.336 294 F C 1.515 177.299 175.800 -0.027 0.000 1.100 294 F CA -1.114 56.902 58.000 0.027 0.000 1.116 294 F CB 2.063 41.142 39.000 0.132 0.000 1.166 294 F HN 0.013 nan 8.300 nan 0.000 0.511 295 S N 0.085 115.907 115.700 0.202 0.000 2.511 295 S HA 0.142 4.611 4.470 -0.002 0.000 0.214 295 S C 0.296 174.931 174.600 0.059 0.000 0.997 295 S CA -0.354 57.897 58.200 0.085 0.000 0.908 295 S CB -0.276 62.957 63.200 0.054 0.000 0.803 295 S HN 0.631 nan 8.310 nan 0.000 0.504 296 Q N 2.401 122.239 119.800 0.064 0.000 2.312 296 Q HA 0.442 4.781 4.340 -0.002 0.000 0.236 296 Q C -0.558 175.425 176.000 -0.028 0.000 0.965 296 Q CA -0.524 55.273 55.803 -0.010 0.000 0.894 296 Q CB 0.200 28.899 28.738 -0.066 0.000 1.225 296 Q HN 0.201 nan 8.270 nan 0.000 0.478 297 N N 1.805 120.469 118.700 -0.059 0.000 2.483 297 N HA 0.039 4.778 4.740 -0.002 0.000 0.264 297 N C -0.685 174.754 175.510 -0.119 0.000 1.197 297 N CA 0.193 53.196 53.050 -0.078 0.000 0.927 297 N CB 0.500 38.931 38.487 -0.094 0.000 1.065 297 N HN 0.423 nan 8.380 nan 0.000 0.461 298 Q N 1.195 120.929 119.800 -0.111 0.000 2.416 298 Q HA 0.519 4.858 4.340 -0.002 0.000 0.279 298 Q C -0.705 175.159 176.000 -0.227 0.000 1.101 298 Q CA -0.834 54.879 55.803 -0.150 0.000 0.830 298 Q CB 2.373 31.081 28.738 -0.051 0.000 1.402 298 Q HN 0.296 nan 8.270 nan 0.000 0.445 299 K N 1.744 121.940 120.400 -0.339 0.000 2.664 299 K HA 0.435 4.754 4.320 -0.002 0.000 0.234 299 K C -1.180 175.261 176.600 -0.264 0.000 0.980 299 K CA -0.086 55.795 56.287 -0.676 0.000 0.996 299 K CB 0.996 32.474 32.500 -1.703 0.000 1.190 299 K HN 0.440 nan 8.250 nan 0.000 0.479 300 I N 1.932 122.535 120.570 0.056 0.000 2.315 300 I HA 0.203 4.372 4.170 -0.002 0.000 0.291 300 I C -0.120 176.222 176.117 0.374 0.000 1.006 300 I CA -0.716 60.755 61.300 0.286 0.000 1.265 300 I CB 0.819 39.011 38.000 0.322 0.000 1.387 300 I HN 0.407 nan 8.210 nan 0.000 0.475 301 N N 7.048 125.990 118.700 0.404 0.000 2.443 301 N HA 0.348 5.087 4.740 -0.002 0.000 0.269 301 N C 0.036 175.649 175.510 0.171 0.000 0.985 301 N CA -0.436 52.784 53.050 0.284 0.000 0.921 301 N CB 1.631 40.227 38.487 0.181 0.000 1.195 301 N HN 0.590 nan 8.380 nan 0.000 0.492 302 L N 1.548 122.856 121.223 0.142 0.000 2.612 302 L HA 0.142 4.481 4.340 -0.002 0.000 0.230 302 L C 0.347 177.257 176.870 0.066 0.000 1.140 302 L CA 0.257 55.156 54.840 0.099 0.000 0.896 302 L CB -0.325 41.793 42.059 0.098 0.000 1.065 302 L HN 0.381 nan 8.230 nan 0.000 0.447 303 T N 1.420 116.009 114.554 0.058 0.000 2.870 303 T HA 0.311 4.659 4.350 -0.002 0.000 0.300 303 T C 0.714 175.427 174.700 0.021 0.000 0.989 303 T CA -0.449 61.674 62.100 0.037 0.000 1.139 303 T CB 1.270 70.149 68.868 0.019 0.000 0.920 303 T HN 0.302 nan 8.240 nan 0.000 0.537 304 A N 2.645 125.480 122.820 0.026 0.000 2.567 304 A HA 0.458 4.777 4.320 -0.002 0.000 0.240 304 A C 1.671 179.265 177.584 0.017 0.000 1.053 304 A CA 0.249 52.299 52.037 0.022 0.000 0.755 304 A CB -0.906 18.117 19.000 0.038 0.000 0.978 304 A HN 1.679 nan 8.150 nan 0.000 0.507 305 G N 1.557 110.354 108.800 -0.006 0.000 2.168 305 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.263 305 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.263 305 G C 0.581 175.419 174.900 -0.103 0.000 0.977 305 G CA 1.183 46.265 45.100 -0.029 0.000 0.659 305 G HN 2.223 nan 8.290 nan 0.000 0.533 306 S N -0.804 114.832 115.700 -0.107 0.000 2.693 306 S HA 0.833 5.302 4.470 -0.002 0.000 0.276 306 S C -0.163 174.268 174.600 -0.282 0.000 1.192 306 S CA -0.824 57.318 58.200 -0.097 0.000 0.994 306 S CB 1.696 64.884 63.200 -0.020 0.000 1.012 306 S HN 0.373 nan 8.310 nan 0.000 0.550 307 F N 0.476 120.384 119.950 -0.070 0.000 2.470 307 F HA 0.642 5.168 4.527 -0.002 0.000 0.329 307 F C 0.794 176.581 175.800 -0.021 0.000 1.072 307 F CA -0.345 57.525 58.000 -0.216 0.000 0.989 307 F CB 2.288 40.817 39.000 -0.785 0.000 1.193 307 F HN 0.603 nan 8.300 nan 0.000 0.481 308 S N 0.323 116.163 115.700 0.234 0.000 2.599 308 S HA 0.440 4.909 4.470 -0.002 0.000 0.287 308 S C -1.796 172.906 174.600 0.171 0.000 1.105 308 S CA -0.942 57.483 58.200 0.375 0.000 0.899 308 S CB 1.718 65.046 63.200 0.214 0.000 1.100 308 S HN 0.355 nan 8.310 nan 0.000 0.482 309 D N 1.862 122.319 120.400 0.094 0.000 2.392 309 D HA 0.532 5.171 4.640 -0.002 0.000 0.228 309 D C -0.795 175.361 176.300 -0.240 0.000 1.074 309 D CA -0.084 53.873 54.000 -0.071 0.000 0.838 309 D CB 1.387 42.132 40.800 -0.092 0.000 1.067 309 D HN 0.114 nan 8.370 nan 0.000 0.511 310 V N 0.549 120.232 119.914 -0.385 0.000 2.769 310 V HA 0.646 4.764 4.120 -0.002 0.000 0.312 310 V C 1.159 176.794 176.094 -0.766 0.000 1.061 310 V CA -0.669 61.258 62.300 -0.622 0.000 0.931 310 V CB 1.871 33.099 31.823 -0.992 0.000 1.010 310 V HN 0.799 nan 8.190 nan 0.000 0.433 311 G N 2.407 110.510 108.800 -1.163 0.000 2.258 311 G HA2 0.049 4.008 3.960 -0.002 0.000 0.274 311 G HA3 0.049 4.008 3.960 -0.002 0.000 0.274 311 G C 1.153 175.602 174.900 -0.751 0.000 1.021 311 G CA 0.896 44.900 45.100 -1.827 0.000 0.798 311 G HN 2.434 nan 8.290 nan 0.000 0.507 312 G N -2.444 106.091 108.800 -0.442 0.000 2.157 312 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.248 312 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.248 312 G C 0.290 175.073 174.900 -0.195 0.000 0.979 312 G CA 1.199 46.154 45.100 -0.241 0.000 0.650 312 G HN 1.035 nan 8.290 nan 0.000 0.529 313 M N 0.306 119.762 119.600 -0.240 0.000 2.811 313 M HA 0.702 5.181 4.480 -0.002 0.000 0.303 313 M C 0.524 176.776 176.300 -0.080 0.000 1.227 313 M CA -0.166 55.059 55.300 -0.125 0.000 0.874 313 M CB 2.153 34.661 32.600 -0.152 0.000 1.681 313 M HN 0.381 nan 8.290 nan 0.000 0.500 314 T N -2.546 112.040 114.554 0.053 0.000 2.876 314 T HA 0.626 4.975 4.350 -0.002 0.000 0.289 314 T C 0.594 175.414 174.700 0.200 0.000 1.014 314 T CA -0.278 61.884 62.100 0.104 0.000 0.986 314 T CB 1.513 70.448 68.868 0.111 0.000 1.021 314 T HN 1.089 nan 8.240 nan 0.000 0.458 315 G N 2.816 111.697 108.800 0.136 0.000 2.296 315 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.282 315 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.282 315 G C 0.751 175.688 174.900 0.062 0.000 1.014 315 G CA 0.522 45.533 45.100 -0.148 0.000 0.812 315 G HN 1.126 nan 8.290 nan 0.000 0.508 316 N N -1.238 117.446 118.700 -0.025 0.000 2.356 316 N HA 0.133 4.872 4.740 -0.002 0.000 0.178 316 N C 0.410 175.676 175.510 -0.406 0.000 1.075 316 N CA 0.648 53.453 53.050 -0.409 0.000 0.889 316 N CB 0.626 38.671 38.487 -0.737 0.000 0.999 316 N HN 0.367 nan 8.380 nan 0.000 0.464 317 V N 1.013 120.760 119.914 -0.277 0.000 2.680 317 V HA 0.613 4.732 4.120 -0.002 0.000 0.309 317 V C -0.446 175.579 176.094 -0.115 0.000 1.052 317 V CA -0.589 61.508 62.300 -0.339 0.000 0.908 317 V CB 1.860 33.399 31.823 -0.474 0.000 1.001 317 V HN 0.526 nan 8.190 nan 0.000 0.431 318 S N 4.410 120.045 115.700 -0.109 0.000 2.596 318 S HA 0.747 5.216 4.470 -0.002 0.000 0.270 318 S C -1.285 173.265 174.600 -0.084 0.000 1.155 318 S CA -0.810 57.222 58.200 -0.280 0.000 0.827 318 S CB 1.772 64.487 63.200 -0.810 0.000 1.130 318 S HN 0.455 nan 8.310 nan 0.000 0.467 319 I N 1.766 122.260 120.570 -0.126 0.000 2.378 319 I HA 0.602 4.771 4.170 -0.002 0.000 0.291 319 I C 0.693 176.794 176.117 -0.028 0.000 0.992 319 I CA -0.924 60.349 61.300 -0.046 0.000 1.154 319 I CB 1.652 39.629 38.000 -0.038 0.000 1.315 319 I HN 0.977 nan 8.210 nan 0.000 0.448 320 A N 6.147 129.012 122.820 0.074 0.000 2.448 320 A HA 0.201 4.520 4.320 -0.002 0.000 0.239 320 A C 0.209 177.890 177.584 0.161 0.000 1.080 320 A CA -0.157 51.978 52.037 0.165 0.000 0.779 320 A CB 0.194 19.431 19.000 0.394 0.000 1.026 320 A HN 0.757 nan 8.150 nan 0.000 0.499 321 Q N -0.397 119.501 119.800 0.162 0.000 2.386 321 Q HA 0.339 4.678 4.340 -0.002 0.000 0.282 321 Q C 1.226 177.358 176.000 0.220 0.000 1.050 321 Q CA 1.103 56.995 55.803 0.148 0.000 0.918 321 Q CB 0.321 29.136 28.738 0.128 0.000 1.266 321 Q HN 1.628 nan 8.270 nan 0.000 0.423 322 G N 0.650 109.545 108.800 0.158 0.000 2.155 322 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.257 322 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.257 322 G C -0.115 174.840 174.900 0.091 0.000 0.983 322 G CA 0.167 45.365 45.100 0.164 0.000 0.676 322 G HN 0.422 nan 8.290 nan 0.000 0.528 323 V N 0.799 120.734 119.914 0.036 0.000 2.495 323 V HA 0.651 4.770 4.120 -0.002 0.000 0.298 323 V C 0.289 176.346 176.094 -0.062 0.000 1.031 323 V CA -0.252 61.989 62.300 -0.098 0.000 0.871 323 V CB 1.984 33.708 31.823 -0.164 0.000 0.988 323 V HN 0.237 nan 8.190 nan 0.000 0.432 324 T N 6.440 120.948 114.554 -0.076 0.000 2.753 324 T HA 0.533 4.882 4.350 -0.002 0.000 0.297 324 T C -0.304 174.370 174.700 -0.044 0.000 0.981 324 T CA -0.203 61.875 62.100 -0.036 0.000 0.956 324 T CB 0.303 69.159 68.868 -0.020 0.000 0.936 324 T HN 0.276 nan 8.240 nan 0.000 0.463 325 I N 3.801 124.356 120.570 -0.025 0.000 2.339 325 I HA 0.328 4.496 4.170 -0.002 0.000 0.290 325 I C 0.859 176.987 176.117 0.017 0.000 0.994 325 I CA -0.660 60.631 61.300 -0.016 0.000 1.191 325 I CB 1.605 39.589 38.000 -0.026 0.000 1.343 325 I HN 0.595 nan 8.210 nan 0.000 0.458 326 E N 3.696 123.908 120.200 0.020 0.000 2.170 326 E HA 0.035 4.384 4.350 -0.002 0.000 0.191 326 E C -0.160 176.470 176.600 0.050 0.000 0.981 326 E CA 0.911 57.332 56.400 0.036 0.000 0.830 326 E CB 0.211 29.929 29.700 0.029 0.000 0.775 326 E HN 0.540 nan 8.360 nan 0.000 0.470 327 N N -0.344 118.380 118.700 0.041 0.000 2.312 327 N HA 0.658 5.397 4.740 -0.002 0.000 0.296 327 N C -1.216 174.313 175.510 0.032 0.000 1.193 327 N CA -0.613 52.465 53.050 0.047 0.000 0.773 327 N CB 2.184 40.691 38.487 0.034 0.000 1.435 327 N HN 0.004 nan 8.380 nan 0.000 0.484 328 A N 0.763 123.613 122.820 0.049 0.000 2.520 328 A HA 0.734 5.053 4.320 -0.002 0.000 0.298 328 A C -1.240 176.374 177.584 0.050 0.000 1.051 328 A CA -0.610 51.450 52.037 0.038 0.000 0.690 328 A CB 0.984 20.048 19.000 0.107 0.000 1.281 328 A HN 0.591 nan 8.150 nan 0.000 0.402 329 I N 2.657 123.238 120.570 0.019 0.000 2.439 329 I HA 0.439 4.608 4.170 -0.002 0.000 0.283 329 I C 0.954 177.134 176.117 0.105 0.000 1.023 329 I CA -0.590 60.733 61.300 0.037 0.000 1.100 329 I CB 1.762 39.749 38.000 -0.022 0.000 1.238 329 I HN 0.806 nan 8.210 nan 0.000 0.445 330 G N 3.650 112.523 108.800 0.121 0.000 2.683 330 G HA2 0.501 4.459 3.960 -0.002 0.000 0.260 330 G HA3 0.501 4.459 3.960 -0.002 0.000 0.260 330 G C 0.374 175.344 174.900 0.118 0.000 1.238 330 G CA 0.191 45.383 45.100 0.152 0.000 0.934 330 G HN 0.686 nan 8.290 nan 0.000 0.534 331 G N -1.672 107.203 108.800 0.124 0.000 3.019 331 G HA2 0.375 4.334 3.960 -0.002 0.000 0.152 331 G HA3 0.375 4.334 3.960 -0.002 0.000 0.152 331 G C 1.092 176.007 174.900 0.024 0.000 1.320 331 G CA 0.615 45.757 45.100 0.069 0.000 1.013 331 G HN 0.538 nan 8.290 nan 0.000 0.593 332 S N -0.419 115.291 115.700 0.016 0.000 2.528 332 S HA 0.226 4.695 4.470 -0.002 0.000 0.219 332 S C 1.312 175.913 174.600 0.002 0.000 0.985 332 S CA 0.430 58.629 58.200 -0.003 0.000 0.914 332 S CB -0.082 63.110 63.200 -0.014 0.000 0.776 332 S HN 0.773 nan 8.310 nan 0.000 0.526 333 G N 1.615 110.424 108.800 0.015 0.000 2.588 333 G HA2 0.223 4.182 3.960 -0.002 0.000 0.278 333 G HA3 0.223 4.182 3.960 -0.002 0.000 0.278 333 G C -0.381 174.510 174.900 -0.016 0.000 1.307 333 G CA -0.641 44.457 45.100 -0.004 0.000 1.016 333 G HN 0.245 nan 8.290 nan 0.000 0.503 334 N N 1.704 120.385 118.700 -0.032 0.000 2.482 334 N HA 0.183 4.922 4.740 -0.002 0.000 0.242 334 N C -0.778 174.697 175.510 -0.059 0.000 1.100 334 N CA -0.022 53.003 53.050 -0.041 0.000 0.946 334 N CB 0.973 39.435 38.487 -0.042 0.000 1.227 334 N HN 0.360 nan 8.380 nan 0.000 0.508 335 D N 1.171 121.542 120.400 -0.048 0.000 2.387 335 D HA 0.448 5.086 4.640 -0.002 0.000 0.255 335 D C 0.428 176.684 176.300 -0.074 0.000 1.081 335 D CA -0.336 53.627 54.000 -0.063 0.000 0.994 335 D CB 1.804 42.598 40.800 -0.010 0.000 1.127 335 D HN 0.174 nan 8.370 nan 0.000 0.513 336 L N 0.754 121.911 121.223 -0.110 0.000 2.362 336 L HA 0.457 4.795 4.340 -0.002 0.000 0.275 336 L C -1.039 175.822 176.870 -0.014 0.000 0.998 336 L CA -0.908 53.880 54.840 -0.086 0.000 0.820 336 L CB 1.380 43.329 42.059 -0.184 0.000 1.270 336 L HN 0.024 nan 8.230 nan 0.000 0.415 337 L N 4.623 125.884 121.223 0.063 0.000 2.381 337 L HA 0.567 4.906 4.340 -0.002 0.000 0.274 337 L C -0.557 176.417 176.870 0.173 0.000 0.988 337 L CA 0.052 54.969 54.840 0.128 0.000 0.824 337 L CB 2.051 44.187 42.059 0.129 0.000 1.263 337 L HN 0.406 nan 8.230 nan 0.000 0.410 338 I N 2.365 123.059 120.570 0.205 0.000 2.418 338 I HA 0.516 4.684 4.170 -0.002 0.000 0.287 338 I C 0.680 176.917 176.117 0.199 0.000 1.008 338 I CA -0.425 61.003 61.300 0.213 0.000 1.104 338 I CB 1.865 39.964 38.000 0.164 0.000 1.264 338 I HN 0.696 nan 8.210 nan 0.000 0.438 339 G N 4.410 113.344 108.800 0.223 0.000 2.525 339 G HA2 0.389 4.347 3.960 -0.002 0.000 0.287 339 G HA3 0.389 4.347 3.960 -0.002 0.000 0.287 339 G C -0.381 174.616 174.900 0.161 0.000 1.350 339 G CA -0.312 44.892 45.100 0.172 0.000 1.039 339 G HN 0.719 nan 8.290 nan 0.000 0.513 340 N N -1.997 116.778 118.700 0.126 0.000 3.312 340 N HA 0.288 5.027 4.740 -0.002 0.000 0.361 340 N C 0.128 175.701 175.510 0.106 0.000 1.476 340 N CA -0.557 52.558 53.050 0.109 0.000 0.669 340 N CB 0.486 39.020 38.487 0.079 0.000 1.629 340 N HN 0.193 nan 8.380 nan 0.000 0.612 341 D N -0.709 119.743 120.400 0.086 0.000 2.323 341 D HA 0.222 4.860 4.640 -0.002 0.000 0.209 341 D C 0.418 176.758 176.300 0.067 0.000 0.973 341 D CA 0.358 54.405 54.000 0.080 0.000 0.874 341 D CB -0.305 40.537 40.800 0.070 0.000 0.930 341 D HN 0.624 nan 8.370 nan 0.000 0.521 342 A N 0.572 123.429 122.820 0.061 0.000 2.310 342 A HA 0.571 4.889 4.320 -0.002 0.000 0.260 342 A C 0.316 177.934 177.584 0.056 0.000 1.112 342 A CA -0.078 51.990 52.037 0.051 0.000 0.804 342 A CB 0.259 19.285 19.000 0.043 0.000 1.081 342 A HN 0.123 nan 8.150 nan 0.000 0.499 343 A N 1.127 123.976 122.820 0.049 0.000 2.438 343 A HA 0.422 4.741 4.320 -0.002 0.000 0.280 343 A C 0.131 177.751 177.584 0.060 0.000 1.160 343 A CA -0.213 51.855 52.037 0.052 0.000 0.821 343 A CB -0.883 18.142 19.000 0.042 0.000 1.101 343 A HN 0.811 nan 8.150 nan 0.000 0.515 344 N N 0.685 119.429 118.700 0.074 0.000 2.430 344 N HA 0.552 5.291 4.740 -0.002 0.000 0.298 344 N C -1.180 174.395 175.510 0.109 0.000 1.130 344 N CA -0.738 52.365 53.050 0.087 0.000 0.894 344 N CB 2.192 40.738 38.487 0.099 0.000 1.209 344 N HN 0.304 nan 8.380 nan 0.000 0.503 345 V N 2.670 122.657 119.914 0.121 0.000 2.357 345 V HA 0.387 4.505 4.120 -0.002 0.000 0.284 345 V C -0.587 175.613 176.094 0.177 0.000 1.018 345 V CA -0.544 61.860 62.300 0.172 0.000 0.841 345 V CB 0.651 32.572 31.823 0.163 0.000 0.991 345 V HN 0.456 nan 8.190 nan 0.000 0.437 346 L N 5.703 127.065 121.223 0.231 0.000 2.356 346 L HA 0.638 4.977 4.340 -0.002 0.000 0.277 346 L C -0.372 176.670 176.870 0.288 0.000 0.996 346 L CA -0.656 54.314 54.840 0.216 0.000 0.822 346 L CB 2.027 44.206 42.059 0.201 0.000 1.256 346 L HN 0.497 nan 8.230 nan 0.000 0.413 347 K N 1.569 122.096 120.400 0.212 0.000 2.413 347 K HA 0.372 4.691 4.320 -0.002 0.000 0.257 347 K C 0.783 177.472 176.600 0.148 0.000 0.946 347 K CA -0.505 55.910 56.287 0.213 0.000 0.823 347 K CB 2.377 34.912 32.500 0.059 0.000 1.109 347 K HN 0.747 nan 8.250 nan 0.000 0.427 348 G N 1.959 110.857 108.800 0.162 0.000 2.408 348 G HA2 0.148 4.107 3.960 -0.002 0.000 0.217 348 G HA3 0.148 4.107 3.960 -0.002 0.000 0.217 348 G C 0.723 175.658 174.900 0.059 0.000 1.150 348 G CA 0.751 45.904 45.100 0.089 0.000 0.776 348 G HN 0.957 nan 8.290 nan 0.000 0.542 349 G N -0.729 108.104 108.800 0.054 0.000 2.632 349 G HA2 0.316 4.275 3.960 -0.002 0.000 0.224 349 G HA3 0.316 4.275 3.960 -0.002 0.000 0.224 349 G C 0.364 175.269 174.900 0.009 0.000 1.341 349 G CA 0.051 45.158 45.100 0.011 0.000 0.880 349 G HN 1.401 nan 8.290 nan 0.000 0.566 350 A N -0.741 122.072 122.820 -0.012 0.000 2.310 350 A HA 0.982 5.300 4.320 -0.002 0.000 0.260 350 A C 1.767 179.342 177.584 -0.016 0.000 1.112 350 A CA 1.849 53.875 52.037 -0.019 0.000 0.804 350 A CB 0.010 18.992 19.000 -0.031 0.000 1.081 350 A HN 3.048 nan 8.150 nan 0.000 0.499 351 G N -0.398 108.387 108.800 -0.025 0.000 2.795 351 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.664 351 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.664 351 G C -0.742 174.141 174.900 -0.028 0.000 1.381 351 G CA -0.260 44.825 45.100 -0.025 0.000 0.853 351 G HN 1.026 nan 8.290 nan 0.000 0.545 352 N N 2.071 120.754 118.700 -0.030 0.000 2.437 352 N HA 0.418 5.156 4.740 -0.002 0.000 0.243 352 N C -0.635 174.846 175.510 -0.048 0.000 1.041 352 N CA -0.220 52.809 53.050 -0.034 0.000 0.940 352 N CB 0.941 39.416 38.487 -0.020 0.000 1.133 352 N HN 0.507 nan 8.380 nan 0.000 0.506 353 D N 1.330 121.686 120.400 -0.074 0.000 2.228 353 D HA 0.433 5.072 4.640 -0.002 0.000 0.247 353 D C 0.297 176.515 176.300 -0.136 0.000 0.995 353 D CA -0.292 53.654 54.000 -0.089 0.000 0.903 353 D CB 2.063 42.821 40.800 -0.071 0.000 1.205 353 D HN 0.276 nan 8.370 nan 0.000 0.459 354 I N 1.923 122.438 120.570 -0.092 0.000 2.390 354 I HA 0.314 4.483 4.170 -0.002 0.000 0.283 354 I C -0.264 175.837 176.117 -0.027 0.000 1.016 354 I CA -0.457 60.804 61.300 -0.066 0.000 1.151 354 I CB 1.063 39.054 38.000 -0.015 0.000 1.293 354 I HN 0.068 nan 8.210 nan 0.000 0.458 355 I N 6.208 126.741 120.570 -0.062 0.000 2.354 355 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 355 I C -1.070 175.120 176.117 0.122 0.000 0.989 355 I CA -0.776 60.551 61.300 0.045 0.000 1.188 355 I CB 1.577 39.601 38.000 0.040 0.000 1.342 355 I HN 0.473 nan 8.210 nan 0.000 0.457 356 Y N 4.790 125.095 120.300 0.008 0.000 2.338 356 Y HA 0.438 4.987 4.550 -0.002 0.000 0.328 356 Y C 0.961 176.852 175.900 -0.015 0.000 0.965 356 Y CA -0.487 57.593 58.100 -0.033 0.000 1.208 356 Y CB 1.872 40.347 38.460 0.025 0.000 1.132 356 Y HN 0.663 nan 8.280 nan 0.000 0.469 357 G N 3.020 111.692 108.800 -0.213 0.000 2.403 357 G HA2 0.295 4.254 3.960 -0.002 0.000 0.216 357 G HA3 0.295 4.254 3.960 -0.002 0.000 0.216 357 G C 0.828 175.731 174.900 0.006 0.000 1.154 357 G CA 0.654 45.714 45.100 -0.067 0.000 0.784 357 G HN 1.345 nan 8.290 nan 0.000 0.538 358 G N -1.030 107.694 108.800 -0.127 0.000 2.542 358 G HA2 0.278 4.237 3.960 -0.002 0.000 0.235 358 G HA3 0.278 4.237 3.960 -0.002 0.000 0.235 358 G C 0.621 175.565 174.900 0.072 0.000 1.286 358 G CA -0.056 45.105 45.100 0.102 0.000 0.904 358 G HN 1.234 nan 8.290 nan 0.000 0.577 359 G N -0.875 107.991 108.800 0.111 0.000 2.653 359 G HA2 0.727 4.685 3.960 -0.002 0.000 0.265 359 G HA3 0.727 4.685 3.960 -0.002 0.000 0.265 359 G C 1.205 176.153 174.900 0.079 0.000 1.237 359 G CA 1.519 46.676 45.100 0.095 0.000 0.946 359 G HN 2.656 nan 8.290 nan 0.000 0.522 360 G N -1.759 107.083 108.800 0.070 0.000 2.860 360 G HA2 0.375 4.334 3.960 -0.002 0.000 0.553 360 G HA3 0.375 4.334 3.960 -0.002 0.000 0.553 360 G C 0.185 175.117 174.900 0.054 0.000 1.439 360 G CA 0.043 45.177 45.100 0.056 0.000 0.879 360 G HN 1.998 nan 8.290 nan 0.000 0.545 361 A N 1.064 123.908 122.820 0.040 0.000 2.302 361 A HA 0.596 4.915 4.320 -0.002 0.000 0.295 361 A C 0.130 177.739 177.584 0.042 0.000 1.235 361 A CA -0.032 52.024 52.037 0.032 0.000 0.876 361 A CB 0.281 19.288 19.000 0.013 0.000 1.133 361 A HN 0.613 nan 8.150 nan 0.000 0.533 362 D N 1.395 121.827 120.400 0.053 0.000 2.228 362 D HA 0.435 5.074 4.640 -0.002 0.000 0.247 362 D C -0.650 175.681 176.300 0.051 0.000 0.995 362 D CA -0.210 53.828 54.000 0.064 0.000 0.903 362 D CB 2.064 42.910 40.800 0.076 0.000 1.205 362 D HN 0.172 nan 8.370 nan 0.000 0.459 363 V N 2.595 122.551 119.914 0.070 0.000 2.311 363 V HA 0.271 4.389 4.120 -0.002 0.000 0.275 363 V C 0.063 176.218 176.094 0.101 0.000 1.022 363 V CA -0.561 61.765 62.300 0.044 0.000 0.830 363 V CB 0.586 32.467 31.823 0.097 0.000 1.012 363 V HN 0.252 nan 8.190 nan 0.000 0.452 364 L N 4.475 125.712 121.223 0.024 0.000 2.309 364 L HA 0.591 4.930 4.340 -0.002 0.000 0.282 364 L C -1.011 175.928 176.870 0.115 0.000 1.036 364 L CA -0.358 54.585 54.840 0.171 0.000 0.806 364 L CB 1.652 43.854 42.059 0.239 0.000 1.220 364 L HN 0.536 nan 8.230 nan 0.000 0.429 365 W N 1.211 122.669 121.300 0.263 0.000 2.619 365 W HA 0.492 5.151 4.660 -0.002 0.000 0.327 365 W C 0.956 177.672 176.519 0.329 0.000 1.027 365 W CA -0.542 56.949 57.345 0.243 0.000 1.233 365 W CB 1.930 31.474 29.460 0.140 0.000 1.370 365 W HN 0.618 nan 8.180 nan 0.000 0.453 366 G N 1.630 110.812 108.800 0.638 0.000 2.408 366 G HA2 0.367 4.325 3.960 -0.002 0.000 0.215 366 G HA3 0.367 4.325 3.960 -0.002 0.000 0.215 366 G C 0.802 175.852 174.900 0.250 0.000 1.156 366 G CA 0.718 46.074 45.100 0.426 0.000 0.793 366 G HN 1.070 nan 8.290 nan 0.000 0.535 367 G N -0.939 108.031 108.800 0.283 0.000 2.725 367 G HA2 0.135 4.094 3.960 -0.002 0.000 0.220 367 G HA3 0.135 4.094 3.960 -0.002 0.000 0.220 367 G C 0.262 175.221 174.900 0.098 0.000 1.357 367 G CA 0.265 45.460 45.100 0.158 0.000 0.866 367 G HN 1.277 nan 8.290 nan 0.000 0.548 368 T N -1.097 113.478 114.554 0.036 0.000 2.748 368 T HA 0.698 5.047 4.350 -0.002 0.000 0.304 368 T C 1.454 176.135 174.700 -0.032 0.000 1.041 368 T CA 1.253 63.345 62.100 -0.012 0.000 1.033 368 T CB 1.246 70.092 68.868 -0.037 0.000 0.995 368 T HN 2.873 nan 8.240 nan 0.000 0.536 369 G N 0.297 109.045 108.800 -0.086 0.000 2.526 369 G HA2 0.083 4.042 3.960 -0.002 0.000 0.250 369 G HA3 0.083 4.042 3.960 -0.002 0.000 0.250 369 G C -0.449 174.405 174.900 -0.076 0.000 1.289 369 G CA -0.360 44.687 45.100 -0.088 0.000 0.947 369 G HN 1.163 nan 8.290 nan 0.000 0.517 370 S N 1.789 117.473 115.700 -0.027 0.000 2.577 370 S HA 0.521 4.990 4.470 -0.002 0.000 0.294 370 S C -0.698 173.899 174.600 -0.005 0.000 1.161 370 S CA -0.631 57.592 58.200 0.037 0.000 1.143 370 S CB 0.737 63.998 63.200 0.101 0.000 0.991 370 S HN 0.520 nan 8.310 nan 0.000 0.475 371 D N 2.143 122.517 120.400 -0.043 0.000 2.193 371 D HA 0.384 5.023 4.640 -0.002 0.000 0.249 371 D C -0.322 175.817 176.300 -0.268 0.000 1.034 371 D CA -0.135 53.746 54.000 -0.199 0.000 0.902 371 D CB 1.766 42.381 40.800 -0.309 0.000 1.182 371 D HN 0.240 nan 8.370 nan 0.000 0.436 372 T N 1.426 115.764 114.554 -0.361 0.000 2.792 372 T HA 0.407 4.756 4.350 -0.002 0.000 0.280 372 T C -0.458 174.045 174.700 -0.328 0.000 0.990 372 T CA -0.533 61.470 62.100 -0.162 0.000 0.960 372 T CB 0.381 69.257 68.868 0.013 0.000 0.939 372 T HN 0.091 nan 8.240 nan 0.000 0.439 373 F N 2.372 122.477 119.950 0.258 0.000 2.361 373 F HA 0.498 5.024 4.527 -0.001 0.000 0.364 373 F C 0.180 176.100 175.800 0.199 0.000 1.117 373 F CA -1.030 57.095 58.000 0.208 0.000 1.071 373 F CB 0.918 40.121 39.000 0.338 0.000 1.188 373 F HN 0.190 nan 8.300 nan 0.000 0.464 374 V N 4.041 124.035 119.914 0.135 0.000 2.539 374 V HA 0.406 4.524 4.120 -0.002 0.000 0.292 374 V C -0.486 175.419 176.094 -0.315 0.000 1.045 374 V CA -0.818 61.596 62.300 0.189 0.000 0.945 374 V CB 1.352 33.442 31.823 0.446 0.000 0.993 374 V HN 0.462 nan 8.190 nan 0.000 0.464 375 F N 1.496 121.541 119.950 0.158 0.000 2.539 375 F HA 0.621 5.148 4.527 -0.002 0.000 0.318 375 F C 0.981 176.798 175.800 0.028 0.000 1.135 375 F CA -0.497 57.498 58.000 -0.007 0.000 0.915 375 F CB 2.255 41.362 39.000 0.178 0.000 1.176 375 F HN 0.559 nan 8.300 nan 0.000 0.440 376 G N 1.520 110.431 108.800 0.185 0.000 2.833 376 G HA2 0.543 4.502 3.960 -0.002 0.000 0.210 376 G HA3 0.543 4.502 3.960 -0.002 0.000 0.210 376 G C -0.085 174.846 174.900 0.051 0.000 1.139 376 G CA 0.436 45.677 45.100 0.236 0.000 0.771 376 G HN 0.786 nan 8.290 nan 0.000 0.535 377 A N -0.770 122.088 122.820 0.064 0.000 2.549 377 A HA 0.596 4.915 4.320 -0.002 0.000 0.297 377 A C 0.944 178.539 177.584 0.018 0.000 1.061 377 A CA -0.307 51.724 52.037 -0.010 0.000 0.690 377 A CB 1.075 20.116 19.000 0.067 0.000 1.287 377 A HN 0.196 nan 8.150 nan 0.000 0.402 378 V N 1.759 121.619 119.914 -0.091 0.000 2.278 378 V HA -0.293 3.826 4.120 -0.002 0.000 0.251 378 V C 2.836 179.079 176.094 0.249 0.000 1.062 378 V CA 3.128 65.469 62.300 0.069 0.000 1.038 378 V CB -0.963 30.877 31.823 0.029 0.000 0.646 378 V HN 1.258 nan 8.190 nan 0.000 0.447 379 S N -0.471 115.316 115.700 0.144 0.000 2.465 379 S HA -0.263 4.206 4.470 -0.002 0.000 0.241 379 S C 1.535 176.232 174.600 0.162 0.000 1.000 379 S CA 1.584 59.865 58.200 0.135 0.000 0.964 379 S CB -0.601 62.657 63.200 0.096 0.000 0.763 379 S HN 0.605 nan 8.310 nan 0.000 0.512 380 D N 1.399 121.933 120.400 0.224 0.000 2.117 380 D HA 0.046 4.685 4.640 -0.002 0.000 0.197 380 D C 0.496 176.948 176.300 0.253 0.000 0.987 380 D CA 1.177 55.323 54.000 0.244 0.000 0.829 380 D CB -0.167 40.832 40.800 0.331 0.000 0.961 380 D HN 0.431 nan 8.370 nan 0.000 0.460 381 S N -0.394 115.451 115.700 0.241 0.000 2.496 381 S HA 0.279 4.748 4.470 -0.002 0.000 0.221 381 S C -0.445 174.012 174.600 -0.239 0.000 1.260 381 S CA -0.654 57.498 58.200 -0.080 0.000 1.181 381 S CB 0.502 63.480 63.200 -0.369 0.000 1.136 381 S HN 0.205 nan 8.310 nan 0.000 0.467 382 T N 1.922 116.431 114.554 -0.076 0.000 2.927 382 T HA 0.558 4.906 4.350 -0.002 0.000 0.281 382 T C -2.119 172.530 174.700 -0.086 0.000 0.998 382 T CA -1.905 60.168 62.100 -0.045 0.000 1.019 382 T CB 1.036 69.917 68.868 0.022 0.000 1.061 382 T HN 0.111 nan 8.240 nan 0.000 0.518 383 P HA -0.010 nan 4.420 nan 0.000 0.215 383 P C 1.706 178.981 177.300 -0.041 0.000 1.153 383 P CA 1.970 65.038 63.100 -0.053 0.000 0.853 383 P CB -0.228 31.457 31.700 -0.025 0.000 0.788 384 K N -0.950 119.435 120.400 -0.024 0.000 2.365 384 K HA 0.354 4.673 4.320 -0.002 0.000 0.199 384 K C 1.245 177.836 176.600 -0.016 0.000 1.045 384 K CA 1.378 57.656 56.287 -0.016 0.000 0.962 384 K CB -0.805 31.692 32.500 -0.005 0.000 0.759 384 K HN 0.282 nan 8.250 nan 0.000 0.469 385 A N 0.142 122.949 122.820 -0.022 0.000 3.005 385 A HA 0.681 5.000 4.320 -0.002 0.000 0.308 385 A C -0.191 177.373 177.584 -0.032 0.000 1.173 385 A CA -0.045 51.983 52.037 -0.015 0.000 0.796 385 A CB 0.201 19.205 19.000 0.007 0.000 1.325 385 A HN 0.822 nan 8.150 nan 0.000 0.467 386 A N 1.192 123.978 122.820 -0.058 0.000 2.312 386 A HA 0.703 5.022 4.320 -0.002 0.000 0.328 386 A C -0.300 177.249 177.584 -0.059 0.000 1.158 386 A CA -0.448 51.530 52.037 -0.098 0.000 0.821 386 A CB 0.380 19.291 19.000 -0.149 0.000 1.170 386 A HN 0.574 nan 8.150 nan 0.000 0.490 387 D N 0.113 120.490 120.400 -0.038 0.000 2.368 387 D HA 0.392 5.031 4.640 -0.002 0.000 0.240 387 D C -0.428 175.841 176.300 -0.051 0.000 1.169 387 D CA 0.696 54.712 54.000 0.028 0.000 0.906 387 D CB 0.925 41.853 40.800 0.212 0.000 1.187 387 D HN 0.450 nan 8.370 nan 0.000 0.435 388 I N 1.361 121.892 120.570 -0.066 0.000 2.512 388 I HA 0.326 4.495 4.170 -0.002 0.000 0.287 388 I C -1.256 174.737 176.117 -0.206 0.000 1.069 388 I CA -0.648 60.569 61.300 -0.138 0.000 1.056 388 I CB 0.851 38.771 38.000 -0.134 0.000 1.229 388 I HN 0.234 nan 8.210 nan 0.000 0.429 389 I N 8.297 128.703 120.570 -0.272 0.000 2.291 389 I HA 0.259 4.428 4.170 -0.002 0.000 0.290 389 I C 0.975 176.872 176.117 -0.367 0.000 1.050 389 I CA -0.399 60.664 61.300 -0.395 0.000 1.245 389 I CB 1.038 38.694 38.000 -0.574 0.000 1.405 389 I HN 0.568 nan 8.210 nan 0.000 0.478 390 K N 3.689 123.734 120.400 -0.592 0.000 2.525 390 K HA -0.043 4.276 4.320 -0.002 0.000 0.192 390 K C -0.118 176.158 176.600 -0.541 0.000 1.029 390 K CA 0.614 56.424 56.287 -0.794 0.000 1.029 390 K CB -0.031 31.443 32.500 -1.711 0.000 0.814 390 K HN 0.694 nan 8.250 nan 0.000 0.503 391 D N -1.280 118.990 120.400 -0.216 0.000 3.007 391 D HA -0.021 4.618 4.640 -0.002 0.000 0.363 391 D C -0.528 175.849 176.300 0.127 0.000 1.474 391 D CA -0.627 53.402 54.000 0.047 0.000 0.767 391 D CB -1.090 39.864 40.800 0.258 0.000 1.227 391 D HN -0.140 nan 8.370 nan 0.000 0.471 392 F N 1.991 121.914 119.950 -0.045 0.000 2.602 392 F HA 0.172 4.698 4.527 -0.002 0.000 0.385 392 F C 0.479 176.330 175.800 0.085 0.000 1.063 392 F CA 0.676 58.683 58.000 0.011 0.000 1.233 392 F CB 0.684 39.633 39.000 -0.086 0.000 1.067 392 F HN -0.016 nan 8.300 nan 0.000 0.564 393 Q N 5.020 124.629 119.800 -0.319 0.000 2.462 393 Q HA 0.189 4.528 4.340 -0.002 0.000 0.247 393 Q C -0.061 175.857 176.000 -0.136 0.000 1.044 393 Q CA -0.627 55.135 55.803 -0.069 0.000 0.803 393 Q CB 1.431 30.207 28.738 0.063 0.000 1.190 393 Q HN 0.687 nan 8.270 nan 0.000 0.507 394 S N 1.097 116.825 115.700 0.047 0.000 2.563 394 S HA 0.248 4.717 4.470 -0.002 0.000 0.284 394 S C 1.371 176.008 174.600 0.062 0.000 1.331 394 S CA 1.386 59.669 58.200 0.138 0.000 1.047 394 S CB 0.307 63.600 63.200 0.156 0.000 0.859 394 S HN 0.973 nan 8.310 nan 0.000 0.514 395 G N 2.938 111.803 108.800 0.108 0.000 2.304 395 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.252 395 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.252 395 G C 0.520 175.113 174.900 -0.512 0.000 1.014 395 G CA 0.792 45.755 45.100 -0.229 0.000 0.619 395 G HN 0.678 nan 8.290 nan 0.000 0.525 396 F N 0.943 120.888 119.950 -0.008 0.000 2.549 396 F HA 0.355 4.881 4.527 -0.002 0.000 0.275 396 F C 1.258 177.020 175.800 -0.062 0.000 0.990 396 F CA 0.095 58.073 58.000 -0.037 0.000 1.274 396 F CB 0.032 39.002 39.000 -0.051 0.000 1.064 396 F HN -0.053 nan 8.300 nan 0.000 0.715 397 D N 1.142 121.534 120.400 -0.014 0.000 2.354 397 D HA 0.513 5.151 4.640 -0.002 0.000 0.247 397 D C 0.189 176.528 176.300 0.066 0.000 1.138 397 D CA 0.229 54.158 54.000 -0.118 0.000 0.958 397 D CB 0.927 41.396 40.800 -0.552 0.000 1.144 397 D HN 0.124 nan 8.370 nan 0.000 0.458 398 K N 0.340 120.924 120.400 0.307 0.000 2.502 398 K HA 0.644 4.962 4.320 -0.002 0.000 0.257 398 K C -0.779 176.222 176.600 0.669 0.000 0.938 398 K CA -0.689 55.875 56.287 0.461 0.000 0.819 398 K CB 1.089 33.764 32.500 0.291 0.000 1.333 398 K HN 0.471 nan 8.250 nan 0.000 0.434 399 I N 2.216 123.145 120.570 0.599 0.000 2.362 399 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 399 I C -0.852 175.544 176.117 0.466 0.000 0.994 399 I CA -0.769 60.887 61.300 0.593 0.000 1.158 399 I CB 1.930 40.172 38.000 0.404 0.000 1.315 399 I HN 0.738 nan 8.210 nan 0.000 0.451 400 D N 7.641 128.343 120.400 0.502 0.000 2.303 400 D HA 0.346 4.985 4.640 -0.002 0.000 0.236 400 D C 0.042 176.567 176.300 0.375 0.000 1.068 400 D CA -0.259 53.970 54.000 0.381 0.000 0.830 400 D CB 1.697 42.700 40.800 0.338 0.000 1.109 400 D HN 0.470 nan 8.370 nan 0.000 0.496 401 L N 3.067 124.429 121.223 0.233 0.000 2.959 401 L HA 0.062 4.401 4.340 -0.002 0.000 0.259 401 L C 2.232 179.101 176.870 -0.000 0.000 1.185 401 L CA -0.066 54.833 54.840 0.099 0.000 0.998 401 L CB 0.300 42.406 42.059 0.079 0.000 1.337 401 L HN 0.406 nan 8.230 nan 0.000 0.555 402 T N -2.002 112.576 114.554 0.041 0.000 2.803 402 T HA -0.198 4.150 4.350 -0.002 0.000 0.269 402 T C 1.972 176.567 174.700 -0.175 0.000 1.052 402 T CA 1.257 63.347 62.100 -0.018 0.000 1.136 402 T CB -0.114 68.787 68.868 0.055 0.000 0.864 402 T HN 0.303 nan 8.240 nan 0.000 0.467 403 A N 1.182 123.774 122.820 -0.381 0.000 2.019 403 A HA 0.143 4.462 4.320 -0.002 0.000 0.219 403 A C 2.335 179.663 177.584 -0.427 0.000 1.164 403 A CA 1.284 52.874 52.037 -0.746 0.000 0.644 403 A CB -0.696 17.381 19.000 -1.539 0.000 0.805 403 A HN 0.649 nan 8.150 nan 0.000 0.449 404 I N -0.568 119.788 120.570 -0.358 0.000 2.429 404 I HA -0.121 4.047 4.170 -0.002 0.000 0.247 404 I C 2.608 178.539 176.117 -0.310 0.000 1.099 404 I CA 1.620 62.663 61.300 -0.429 0.000 1.422 404 I CB -0.342 37.190 38.000 -0.779 0.000 1.112 404 I HN 0.457 nan 8.210 nan 0.000 0.430 405 T N -2.542 111.904 114.554 -0.179 0.000 3.081 405 T HA 0.059 4.407 4.350 -0.002 0.000 0.255 405 T C 0.953 175.629 174.700 -0.040 0.000 1.113 405 T CA -0.069 62.004 62.100 -0.045 0.000 1.082 405 T CB -0.159 68.737 68.868 0.047 0.000 0.939 405 T HN 0.232 nan 8.240 nan 0.000 0.506 406 K N 1.123 121.482 120.400 -0.069 0.000 3.016 406 K HA -0.140 4.179 4.320 -0.002 0.000 0.262 406 K C -0.156 176.442 176.600 -0.002 0.000 1.043 406 K CA 0.474 56.737 56.287 -0.040 0.000 0.761 406 K CB -1.428 31.050 32.500 -0.036 0.000 1.230 406 K HN 0.320 nan 8.250 nan 0.000 0.485 407 L N -3.308 117.921 121.223 0.010 0.000 4.759 407 L HA -0.211 4.128 4.340 -0.002 0.000 0.419 407 L C 1.702 178.590 176.870 0.031 0.000 1.093 407 L CA 1.791 56.651 54.840 0.033 0.000 1.037 407 L CB -2.407 39.676 42.059 0.041 0.000 2.095 407 L HN 0.604 nan 8.230 nan 0.000 0.739 408 G N -0.579 108.235 108.800 0.022 0.000 2.559 408 G HA2 0.345 4.304 3.960 -0.002 0.000 0.216 408 G HA3 0.345 4.304 3.960 -0.002 0.000 0.216 408 G C 1.100 176.011 174.900 0.018 0.000 1.126 408 G CA 1.062 46.174 45.100 0.019 0.000 0.778 408 G HN 1.358 nan 8.290 nan 0.000 0.543 409 G N -1.410 107.404 108.800 0.023 0.000 2.756 409 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.678 409 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.678 409 G C -0.590 174.278 174.900 -0.052 0.000 1.349 409 G CA -0.372 44.734 45.100 0.010 0.000 0.847 409 G HN 0.573 nan 8.290 nan 0.000 0.548 410 L N -0.271 120.863 121.223 -0.148 0.000 2.257 410 L HA 0.689 5.028 4.340 -0.002 0.000 0.257 410 L C -0.048 176.584 176.870 -0.396 0.000 1.033 410 L CA -1.199 53.434 54.840 -0.346 0.000 0.835 410 L CB 2.363 44.039 42.059 -0.638 0.000 1.398 410 L HN 0.666 nan 8.230 nan 0.000 0.429 411 N N 0.396 118.840 118.700 -0.427 0.000 2.626 411 N HA 0.362 5.101 4.740 -0.002 0.000 0.249 411 N C -1.454 173.860 175.510 -0.327 0.000 1.021 411 N CA -0.337 52.550 53.050 -0.271 0.000 0.886 411 N CB 0.377 38.780 38.487 -0.141 0.000 1.149 411 N HN 0.253 nan 8.380 nan 0.000 0.517 412 F N 3.059 122.984 119.950 -0.042 0.000 2.471 412 F HA 0.264 4.790 4.527 -0.002 0.000 0.365 412 F C 1.049 176.801 175.800 -0.081 0.000 1.095 412 F CA -0.254 57.705 58.000 -0.068 0.000 1.174 412 F CB 0.448 39.409 39.000 -0.065 0.000 1.105 412 F HN 0.154 nan 8.300 nan 0.000 0.535 413 V N -0.515 119.417 119.914 0.030 0.000 3.119 413 V HA 0.547 4.666 4.120 -0.002 0.000 0.311 413 V C -0.279 175.757 176.094 -0.096 0.000 1.259 413 V CA -0.772 61.504 62.300 -0.041 0.000 1.067 413 V CB 2.038 33.815 31.823 -0.077 0.000 1.123 413 V HN 0.447 nan 8.190 nan 0.000 0.463 414 D N 0.529 120.863 120.400 -0.110 0.000 2.392 414 D HA 0.569 5.208 4.640 -0.002 0.000 0.206 414 D C 0.476 176.662 176.300 -0.190 0.000 1.046 414 D CA 1.427 55.348 54.000 -0.130 0.000 0.865 414 D CB 1.199 41.950 40.800 -0.082 0.000 0.969 414 D HN 1.027 nan 8.370 nan 0.000 0.509 415 A N -0.012 122.683 122.820 -0.208 0.000 2.547 415 A HA 0.491 4.809 4.320 -0.002 0.000 0.297 415 A C -1.133 176.339 177.584 -0.187 0.000 1.056 415 A CA -0.723 51.182 52.037 -0.220 0.000 0.688 415 A CB 0.499 19.448 19.000 -0.085 0.000 1.282 415 A HN -0.041 nan 8.150 nan 0.000 0.400 416 F N 1.669 121.612 119.950 -0.011 0.000 2.578 416 F HA 0.166 4.692 4.527 -0.002 0.000 0.381 416 F C 2.062 177.868 175.800 0.011 0.000 1.069 416 F CA 1.178 59.171 58.000 -0.012 0.000 1.231 416 F CB 1.078 40.066 39.000 -0.020 0.000 1.086 416 F HN 0.703 nan 8.300 nan 0.000 0.564 417 T N -0.673 114.017 114.554 0.226 0.000 3.107 417 T HA 0.317 4.666 4.350 -0.002 0.000 0.249 417 T C 1.477 176.316 174.700 0.232 0.000 1.096 417 T CA 0.290 62.506 62.100 0.192 0.000 1.012 417 T CB 0.215 69.181 68.868 0.164 0.000 0.977 417 T HN 1.042 nan 8.240 nan 0.000 0.527 418 G N 0.789 109.696 108.800 0.178 0.000 2.175 418 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.244 418 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.244 418 G C -0.197 174.677 174.900 -0.043 0.000 0.982 418 G CA -0.101 45.024 45.100 0.041 0.000 0.641 418 G HN 0.718 nan 8.290 nan 0.000 0.527 419 H N 1.000 120.076 119.070 0.009 0.000 2.548 419 H HA 0.661 5.216 4.556 -0.002 0.000 0.331 419 H C 0.836 176.147 175.328 -0.030 0.000 1.093 419 H CA 0.457 56.500 56.048 -0.009 0.000 1.367 419 H CB 1.430 31.189 29.762 -0.005 0.000 1.455 419 H HN 0.576 nan 8.280 nan 0.000 0.519 420 A N 2.088 124.931 122.820 0.039 0.000 2.511 420 A HA 0.428 4.747 4.320 -0.002 0.000 0.242 420 A C 1.502 179.084 177.584 -0.003 0.000 1.069 420 A CA 0.627 52.664 52.037 0.000 0.000 0.763 420 A CB -0.724 18.281 19.000 0.009 0.000 1.001 420 A HN 1.117 nan 8.150 nan 0.000 0.498 421 G N 1.870 110.621 108.800 -0.082 0.000 2.195 421 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.224 421 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.224 421 G C -0.082 174.707 174.900 -0.186 0.000 0.990 421 G CA 0.178 45.196 45.100 -0.136 0.000 0.639 421 G HN 0.804 nan 8.290 nan 0.000 0.514 422 D N 1.485 121.839 120.400 -0.076 0.000 2.424 422 D HA 0.587 5.226 4.640 -0.002 0.000 0.244 422 D C 0.545 176.862 176.300 0.029 0.000 1.134 422 D CA 1.382 55.388 54.000 0.010 0.000 0.881 422 D CB 1.348 42.297 40.800 0.248 0.000 1.191 422 D HN 0.885 nan 8.370 nan 0.000 0.445 423 A N 2.777 125.520 122.820 -0.128 0.000 2.435 423 A HA 0.715 5.034 4.320 -0.002 0.000 0.304 423 A C -0.717 176.840 177.584 -0.045 0.000 1.064 423 A CA -0.690 51.288 52.037 -0.098 0.000 0.727 423 A CB 1.174 19.940 19.000 -0.390 0.000 1.284 423 A HN 0.513 nan 8.150 nan 0.000 0.415 424 I N 2.238 122.780 120.570 -0.046 0.000 2.439 424 I HA 0.325 4.493 4.170 -0.002 0.000 0.285 424 I C -0.877 175.230 176.117 -0.017 0.000 1.021 424 I CA -0.839 60.390 61.300 -0.118 0.000 1.091 424 I CB 1.919 39.685 38.000 -0.390 0.000 1.242 424 I HN 0.300 nan 8.210 nan 0.000 0.439 425 V N 5.515 125.423 119.914 -0.010 0.000 2.383 425 V HA 0.396 4.515 4.120 -0.002 0.000 0.275 425 V C 0.201 176.217 176.094 -0.129 0.000 1.036 425 V CA -0.017 62.227 62.300 -0.094 0.000 0.889 425 V CB 1.441 33.142 31.823 -0.204 0.000 0.985 425 V HN 0.770 nan 8.190 nan 0.000 0.459 426 S N 3.670 119.287 115.700 -0.139 0.000 2.638 426 S HA 0.818 5.286 4.470 -0.002 0.000 0.302 426 S C -1.535 172.948 174.600 -0.195 0.000 1.096 426 S CA -0.533 57.558 58.200 -0.182 0.000 0.953 426 S CB 2.058 65.137 63.200 -0.201 0.000 1.107 426 S HN 0.631 nan 8.310 nan 0.000 0.503 427 Y N 1.619 121.624 120.300 -0.492 0.000 2.479 427 Y HA 0.393 4.943 4.550 -0.001 0.000 0.338 427 Y C -1.427 174.122 175.900 -0.585 0.000 1.055 427 Y CA -0.911 56.907 58.100 -0.470 0.000 1.023 427 Y CB 1.210 39.526 38.460 -0.240 0.000 1.287 427 Y HN 0.753 nan 8.280 nan 0.000 0.447 428 H N 5.273 123.971 119.070 -0.620 0.000 2.736 428 H HA 0.283 4.838 4.556 -0.002 0.000 0.271 428 H C 1.014 175.868 175.328 -0.790 0.000 1.184 428 H CA 0.477 56.218 56.048 -0.512 0.000 1.378 428 H CB 1.249 30.845 29.762 -0.277 0.000 1.428 428 H HN 0.977 nan 8.280 nan 0.000 0.500 429 Q N 2.510 121.868 119.800 -0.737 0.000 2.118 429 Q HA -0.211 4.128 4.340 -0.002 0.000 0.211 429 Q C 2.315 178.174 176.000 -0.235 0.000 0.998 429 Q CA 2.201 57.694 55.803 -0.516 0.000 0.872 429 Q CB -0.789 27.843 28.738 -0.176 0.000 0.925 429 Q HN 0.735 nan 8.270 nan 0.000 0.414 430 A N 0.467 123.197 122.820 -0.149 0.000 2.234 430 A HA 0.079 4.398 4.320 -0.002 0.000 0.216 430 A C 2.091 179.635 177.584 -0.068 0.000 1.167 430 A CA 2.104 54.093 52.037 -0.080 0.000 0.698 430 A CB -0.254 18.709 19.000 -0.061 0.000 0.779 430 A HN 1.274 nan 8.150 nan 0.000 0.475 431 S N -2.723 112.923 115.700 -0.090 0.000 2.911 431 S HA 0.144 4.612 4.470 -0.002 0.000 0.261 431 S C 0.339 174.923 174.600 -0.026 0.000 1.021 431 S CA 0.471 58.641 58.200 -0.050 0.000 1.222 431 S CB -1.054 62.113 63.200 -0.055 0.000 1.171 431 S HN 0.672 nan 8.310 nan 0.000 0.669 432 N N 0.970 119.639 118.700 -0.052 0.000 2.708 432 N HA -0.224 4.515 4.740 -0.002 0.000 0.249 432 N C -0.035 175.577 175.510 0.169 0.000 1.097 432 N CA 0.360 53.473 53.050 0.106 0.000 0.710 432 N CB -1.101 37.472 38.487 0.143 0.000 1.032 432 N HN 0.793 nan 8.380 nan 0.000 0.551 433 A N 0.161 123.012 122.820 0.050 0.000 2.292 433 A HA 0.720 5.039 4.320 -0.002 0.000 0.319 433 A C 0.659 178.358 177.584 0.192 0.000 1.206 433 A CA 0.308 52.416 52.037 0.118 0.000 0.835 433 A CB 1.492 20.546 19.000 0.091 0.000 1.164 433 A HN 0.374 nan 8.150 nan 0.000 0.505 434 G N 0.325 109.221 108.800 0.160 0.000 2.735 434 G HA2 0.751 4.709 3.960 -0.002 0.000 0.301 434 G HA3 0.751 4.709 3.960 -0.002 0.000 0.301 434 G C -0.428 174.449 174.900 -0.038 0.000 1.279 434 G CA -0.003 45.149 45.100 0.088 0.000 1.019 434 G HN 1.860 nan 8.290 nan 0.000 0.497 435 S N -1.691 113.945 115.700 -0.106 0.000 2.565 435 S HA 0.550 5.018 4.470 -0.002 0.000 0.274 435 S C -1.869 172.653 174.600 -0.130 0.000 1.144 435 S CA -0.720 57.410 58.200 -0.117 0.000 0.849 435 S CB 1.625 64.802 63.200 -0.037 0.000 1.103 435 S HN 1.432 nan 8.310 nan 0.000 0.455 436 L N 1.548 122.695 121.223 -0.127 0.000 2.372 436 L HA 0.626 4.965 4.340 -0.002 0.000 0.274 436 L C -0.840 176.030 176.870 -0.000 0.000 0.988 436 L CA -0.010 54.801 54.840 -0.048 0.000 0.833 436 L CB 1.488 43.527 42.059 -0.033 0.000 1.236 436 L HN 0.888 nan 8.230 nan 0.000 0.410 437 Q N 3.529 123.375 119.800 0.078 0.000 2.306 437 Q HA 0.854 5.193 4.340 -0.002 0.000 0.265 437 Q C -1.439 174.740 176.000 0.299 0.000 1.022 437 Q CA -1.007 54.910 55.803 0.191 0.000 0.853 437 Q CB 3.119 32.024 28.738 0.279 0.000 1.327 437 Q HN 0.542 nan 8.270 nan 0.000 0.449 438 V N 0.830 120.889 119.914 0.241 0.000 2.932 438 V HA 0.207 4.326 4.120 -0.002 0.000 0.307 438 V C -1.370 174.514 176.094 -0.350 0.000 1.147 438 V CA -0.787 61.466 62.300 -0.078 0.000 0.951 438 V CB 2.294 33.780 31.823 -0.561 0.000 1.031 438 V HN 0.757 nan 8.190 nan 0.000 0.426 439 D N 2.087 122.174 120.400 -0.521 0.000 2.485 439 D HA 0.366 5.005 4.640 -0.002 0.000 0.256 439 D C 0.460 176.542 176.300 -0.364 0.000 1.141 439 D CA -0.363 53.297 54.000 -0.566 0.000 0.942 439 D CB 0.450 40.787 40.800 -0.772 0.000 1.003 439 D HN 0.272 nan 8.370 nan 0.000 0.507 440 F N 1.044 120.919 119.950 -0.125 0.000 2.146 440 F HA -0.136 4.390 4.527 -0.001 0.000 0.298 440 F C 2.714 178.459 175.800 -0.091 0.000 1.096 440 F CA 1.300 59.235 58.000 -0.108 0.000 1.275 440 F CB -0.462 38.466 39.000 -0.120 0.000 1.008 440 F HN 0.348 nan 8.300 nan 0.000 0.480 441 S N -0.662 115.086 115.700 0.079 0.000 2.489 441 S HA 0.182 4.651 4.470 -0.002 0.000 0.228 441 S C 1.767 176.348 174.600 -0.031 0.000 0.995 441 S CA 0.494 58.706 58.200 0.020 0.000 0.934 441 S CB -0.616 62.587 63.200 0.004 0.000 0.771 441 S HN 0.618 nan 8.310 nan 0.000 0.522 442 G N 0.047 108.802 108.800 -0.074 0.000 2.225 442 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.264 442 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.264 442 G C 0.564 175.405 174.900 -0.099 0.000 1.060 442 G CA 0.686 45.733 45.100 -0.088 0.000 0.833 442 G HN 1.102 nan 8.290 nan 0.000 0.498 443 Q N -0.766 118.965 119.800 -0.116 0.000 2.425 443 Q HA 0.566 4.904 4.340 -0.002 0.000 0.204 443 Q C 2.666 178.607 176.000 -0.099 0.000 0.933 443 Q CA 1.670 57.416 55.803 -0.096 0.000 0.939 443 Q CB -0.041 28.647 28.738 -0.084 0.000 1.044 443 Q HN 2.560 nan 8.270 nan 0.000 0.513 444 G N -1.763 106.958 108.800 -0.132 0.000 2.159 444 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.227 444 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.227 444 G C 0.229 175.066 174.900 -0.105 0.000 0.986 444 G CA 0.484 45.542 45.100 -0.070 0.000 0.651 444 G HN 1.418 nan 8.290 nan 0.000 0.523 445 V N -0.441 119.288 119.914 -0.309 0.000 3.188 445 V HA 0.858 4.977 4.120 -0.002 0.000 0.305 445 V C 0.167 175.851 176.094 -0.683 0.000 1.232 445 V CA -0.004 62.097 62.300 -0.331 0.000 1.043 445 V CB 1.992 33.745 31.823 -0.117 0.000 1.068 445 V HN 1.707 nan 8.190 nan 0.000 0.439 446 A N 2.266 124.749 122.820 -0.561 0.000 2.488 446 A HA 0.509 4.827 4.320 -0.002 0.000 0.249 446 A C 0.318 177.794 177.584 -0.179 0.000 1.083 446 A CA 0.557 52.337 52.037 -0.429 0.000 0.768 446 A CB 0.053 19.069 19.000 0.028 0.000 1.017 446 A HN 1.049 nan 8.150 nan 0.000 0.496 447 D N 0.353 120.693 120.400 -0.101 0.000 2.469 447 D HA 0.197 4.836 4.640 -0.002 0.000 0.213 447 D C -0.467 175.951 176.300 0.196 0.000 1.135 447 D CA -0.039 53.981 54.000 0.033 0.000 0.834 447 D CB 0.026 40.851 40.800 0.041 0.000 1.009 447 D HN 0.265 nan 8.370 nan 0.000 0.507 448 F N 0.857 120.811 119.950 0.007 0.000 2.573 448 F HA 0.576 5.102 4.527 -0.002 0.000 0.316 448 F C -2.239 173.553 175.800 -0.014 0.000 1.148 448 F CA -1.251 56.782 58.000 0.055 0.000 0.940 448 F CB 1.849 41.000 39.000 0.250 0.000 1.214 448 F HN -0.133 nan 8.300 nan 0.000 0.448 449 L N 6.877 127.712 121.223 -0.646 0.000 2.455 449 L HA 0.886 5.225 4.340 -0.002 0.000 0.264 449 L C -1.950 174.500 176.870 -0.700 0.000 0.968 449 L CA -0.622 53.915 54.840 -0.504 0.000 0.827 449 L CB 2.263 44.187 42.059 -0.225 0.000 1.317 449 L HN 0.416 nan 8.230 nan 0.000 0.407 450 V N 2.645 122.245 119.914 -0.523 0.000 2.686 450 V HA 0.711 4.830 4.120 -0.002 0.000 0.306 450 V C -0.181 175.755 176.094 -0.263 0.000 1.065 450 V CA -0.113 61.930 62.300 -0.428 0.000 0.894 450 V CB 2.189 33.714 31.823 -0.497 0.000 1.004 450 V HN 0.921 nan 8.190 nan 0.000 0.424 451 T N 0.597 115.030 114.554 -0.202 0.000 2.940 451 T HA 0.910 5.259 4.350 -0.002 0.000 0.288 451 T C -0.156 174.434 174.700 -0.184 0.000 1.033 451 T CA -0.264 61.742 62.100 -0.156 0.000 1.033 451 T CB 2.113 70.919 68.868 -0.103 0.000 1.079 451 T HN 0.941 nan 8.240 nan 0.000 0.496 452 T N -1.759 112.700 114.554 -0.159 0.000 2.812 452 T HA 0.672 5.021 4.350 -0.002 0.000 0.294 452 T C -1.126 173.531 174.700 -0.071 0.000 1.159 452 T CA -0.829 61.173 62.100 -0.163 0.000 1.008 452 T CB 1.345 70.073 68.868 -0.235 0.000 1.289 452 T HN 0.637 nan 8.240 nan 0.000 0.514 453 V N 1.107 120.989 119.914 -0.053 0.000 2.378 453 V HA 0.795 4.914 4.120 -0.002 0.000 0.288 453 V C 0.658 176.799 176.094 0.079 0.000 1.016 453 V CA 0.507 62.806 62.300 -0.001 0.000 0.840 453 V CB 0.318 32.097 31.823 -0.072 0.000 0.994 453 V HN 1.655 nan 8.190 nan 0.000 0.431 454 G N 4.070 112.957 108.800 0.145 0.000 2.770 454 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.686 454 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.686 454 G C -0.781 174.168 174.900 0.081 0.000 1.180 454 G CA -0.628 44.562 45.100 0.149 0.000 0.767 454 G HN 0.821 nan 8.290 nan 0.000 0.646 455 Q N -0.712 118.986 119.800 -0.170 0.000 2.395 455 Q HA 0.470 4.809 4.340 -0.002 0.000 0.271 455 Q C 0.151 176.056 176.000 -0.159 0.000 1.026 455 Q CA 0.072 55.571 55.803 -0.507 0.000 0.900 455 Q CB 1.341 29.498 28.738 -0.968 0.000 1.266 455 Q HN 1.529 nan 8.270 nan 0.000 0.430 456 V N 2.488 122.241 119.914 -0.269 0.000 2.588 456 V HA 0.852 4.970 4.120 -0.002 0.000 0.304 456 V C -1.264 174.631 176.094 -0.332 0.000 1.042 456 V CA -0.140 62.005 62.300 -0.259 0.000 0.877 456 V CB 1.489 32.988 31.823 -0.541 0.000 0.996 456 V HN 0.893 nan 8.190 nan 0.000 0.425 457 A N 3.690 126.264 122.820 -0.410 0.000 2.322 457 A HA 0.663 4.982 4.320 -0.002 0.000 0.327 457 A C 1.178 178.328 177.584 -0.724 0.000 1.134 457 A CA 0.123 51.725 52.037 -0.725 0.000 0.831 457 A CB 1.595 19.738 19.000 -1.429 0.000 1.288 457 A HN 1.503 nan 8.150 nan 0.000 0.472 458 T N -1.392 112.680 114.554 -0.803 0.000 2.759 458 T HA -0.258 4.091 4.350 -0.002 0.000 0.269 458 T C 1.397 175.787 174.700 -0.517 0.000 1.042 458 T CA 2.307 63.809 62.100 -0.996 0.000 1.140 458 T CB -0.849 67.319 68.868 -1.167 0.000 0.864 458 T HN 0.981 nan 8.240 nan 0.000 0.455 459 Y N 1.395 121.564 120.300 -0.218 0.000 2.639 459 Y HA 0.277 4.826 4.550 -0.002 0.000 0.297 459 Y C 1.174 177.071 175.900 -0.005 0.000 1.151 459 Y CA -0.375 57.673 58.100 -0.085 0.000 1.335 459 Y CB -0.866 37.549 38.460 -0.076 0.000 0.994 459 Y HN 0.183 nan 8.280 nan 0.000 0.548 460 D N 0.831 121.297 120.400 0.109 0.000 2.339 460 D HA 0.182 4.821 4.640 -0.002 0.000 0.217 460 D C 0.151 176.614 176.300 0.272 0.000 1.050 460 D CA 0.341 54.505 54.000 0.274 0.000 0.856 460 D CB 0.470 41.501 40.800 0.385 0.000 0.922 460 D HN 0.386 nan 8.370 nan 0.000 0.518 461 I N 1.092 121.769 120.570 0.179 0.000 2.377 461 I HA 0.176 4.345 4.170 -0.002 0.000 0.293 461 I C -0.288 175.984 176.117 0.258 0.000 0.987 461 I CA -0.833 60.615 61.300 0.246 0.000 1.185 461 I CB 2.443 40.617 38.000 0.289 0.000 1.341 461 I HN -0.396 nan 8.210 nan 0.000 0.455 462 V N 5.957 126.023 119.914 0.254 0.000 2.334 462 V HA 0.781 4.899 4.120 -0.002 0.000 0.281 462 V C 0.207 176.417 176.094 0.192 0.000 1.016 462 V CA -0.204 62.223 62.300 0.213 0.000 0.832 462 V CB 0.775 32.719 31.823 0.203 0.000 0.999 462 V HN 0.900 nan 8.190 nan 0.000 0.439 463 A N 0.000 122.919 122.820 0.166 0.000 2.254 463 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 463 A CA 0.000 52.109 52.037 0.121 0.000 0.836 463 A CB 0.000 19.068 19.000 0.113 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486