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 1om6_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 0.000 174.931 174.900 0.052 0.000 0.946 3 G CA 0.000 45.128 45.100 0.047 0.000 0.502 4 T N -2.058 112.553 114.554 0.093 0.000 2.888 4 T HA 0.763 5.112 4.350 -0.002 0.000 0.288 4 T C 0.784 175.577 174.700 0.155 0.000 1.063 4 T CA 0.511 62.682 62.100 0.117 0.000 1.010 4 T CB 1.196 70.194 68.868 0.216 0.000 1.214 4 T HN 1.734 nan 8.240 nan 0.000 0.533 5 S N 0.571 116.380 115.700 0.182 0.000 2.617 5 S HA 0.263 4.732 4.470 -0.002 0.000 0.259 5 S C 1.307 176.011 174.600 0.173 0.000 1.301 5 S CA -0.328 57.971 58.200 0.166 0.000 0.984 5 S CB 0.316 63.622 63.200 0.177 0.000 0.954 5 S HN 0.693 nan 8.310 nan 0.000 0.572 6 S N 0.628 116.401 115.700 0.121 0.000 2.387 6 S HA 0.034 4.503 4.470 -0.002 0.000 0.226 6 S C 2.259 176.908 174.600 0.081 0.000 1.026 6 S CA 0.759 59.011 58.200 0.086 0.000 0.972 6 S CB -1.006 62.228 63.200 0.057 0.000 0.814 6 S HN 0.840 nan 8.310 nan 0.000 0.477 7 A N 1.142 124.026 122.820 0.107 0.000 1.883 7 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 7 A C 1.898 179.552 177.584 0.116 0.000 1.186 7 A CA 1.674 53.771 52.037 0.100 0.000 0.624 7 A CB -0.933 18.144 19.000 0.129 0.000 0.822 7 A HN 0.528 nan 8.150 nan 0.000 0.444 8 F N 1.304 121.301 119.950 0.080 0.000 2.134 8 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 8 F C 2.440 178.266 175.800 0.044 0.000 1.097 8 F CA 2.237 60.284 58.000 0.079 0.000 1.264 8 F CB -0.816 38.244 39.000 0.101 0.000 1.001 8 F HN 0.199 nan 8.300 nan 0.000 0.479 9 T N 0.420 114.929 114.554 -0.076 0.000 2.759 9 T HA -0.251 4.098 4.350 -0.002 0.000 0.269 9 T C 1.853 176.441 174.700 -0.186 0.000 1.042 9 T CA 1.879 63.887 62.100 -0.153 0.000 1.140 9 T CB -0.324 68.559 68.868 0.026 0.000 0.864 9 T HN 0.433 nan 8.240 nan 0.000 0.455 10 Q N -0.150 119.582 119.800 -0.114 0.000 2.124 10 Q HA -0.041 4.298 4.340 -0.002 0.000 0.202 10 Q C 2.306 178.242 176.000 -0.107 0.000 0.977 10 Q CA 0.950 56.703 55.803 -0.084 0.000 0.850 10 Q CB -0.155 28.548 28.738 -0.058 0.000 0.901 10 Q HN 0.415 nan 8.270 nan 0.000 0.429 11 I N 0.925 121.373 120.570 -0.204 0.000 2.163 11 I HA -0.236 3.933 4.170 -0.002 0.000 0.240 11 I C 1.988 177.911 176.117 -0.322 0.000 1.081 11 I CA 1.537 62.698 61.300 -0.232 0.000 1.353 11 I CB -1.023 36.791 38.000 -0.310 0.000 1.054 11 I HN 0.235 nan 8.210 nan 0.000 0.407 12 D N 0.915 120.956 120.400 -0.597 0.000 2.104 12 D HA -0.255 4.384 4.640 -0.002 0.000 0.194 12 D C 1.941 178.188 176.300 -0.089 0.000 0.994 12 D CA 1.751 55.489 54.000 -0.438 0.000 0.830 12 D CB -0.122 40.308 40.800 -0.617 0.000 0.959 12 D HN 0.251 nan 8.370 nan 0.000 0.452 13 N N -1.400 117.261 118.700 -0.065 0.000 2.069 13 N HA -0.198 4.541 4.740 -0.002 0.000 0.191 13 N C 1.632 177.216 175.510 0.123 0.000 1.031 13 N CA 1.139 54.227 53.050 0.063 0.000 0.852 13 N CB -0.406 38.111 38.487 0.051 0.000 1.018 13 N HN 0.175 nan 8.380 nan 0.000 0.423 14 F N 1.133 121.046 119.950 -0.063 0.000 2.186 14 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 14 F C 2.618 178.432 175.800 0.022 0.000 1.090 14 F CA 1.549 59.526 58.000 -0.038 0.000 1.307 14 F CB -0.844 38.107 39.000 -0.082 0.000 1.019 14 F HN 0.173 nan 8.300 nan 0.000 0.489 15 S N -1.251 114.355 115.700 -0.156 0.000 2.419 15 S HA -0.235 4.234 4.470 -0.002 0.000 0.235 15 S C 1.767 176.136 174.600 -0.385 0.000 1.019 15 S CA 1.625 59.642 58.200 -0.306 0.000 0.982 15 S CB -0.855 62.117 63.200 -0.380 0.000 0.789 15 S HN 0.561 nan 8.310 nan 0.000 0.490 16 H N -1.118 117.898 119.070 -0.091 0.000 2.586 16 H HA 0.305 4.860 4.556 -0.002 0.000 0.273 16 H C 1.234 176.514 175.328 -0.080 0.000 0.997 16 H CA -0.049 55.962 56.048 -0.063 0.000 1.177 16 H CB -0.259 29.465 29.762 -0.063 0.000 1.471 16 H HN 0.484 nan 8.280 nan 0.000 0.538 17 F N 1.020 120.829 119.950 -0.235 0.000 2.154 17 F HA -0.266 4.260 4.527 -0.002 0.000 0.301 17 F C 0.919 176.440 175.800 -0.466 0.000 1.087 17 F CA 1.506 59.259 58.000 -0.412 0.000 1.274 17 F CB -0.039 38.556 39.000 -0.675 0.000 1.009 17 F HN 0.038 nan 8.300 nan 0.000 0.485 18 Y N -0.290 120.028 120.300 0.029 0.000 2.607 18 Y HA 0.205 4.754 4.550 -0.002 0.000 0.266 18 Y C 0.258 176.238 175.900 0.134 0.000 1.178 18 Y CA -1.231 56.904 58.100 0.058 0.000 1.226 18 Y CB -0.805 37.759 38.460 0.174 0.000 1.144 18 Y HN -0.220 nan 8.280 nan 0.000 0.528 19 D N 1.702 122.208 120.400 0.177 0.000 2.506 19 D HA 0.053 4.692 4.640 -0.002 0.000 0.234 19 D C 0.209 176.672 176.300 0.270 0.000 1.143 19 D CA 0.746 54.864 54.000 0.197 0.000 0.871 19 D CB 0.601 41.479 40.800 0.129 0.000 1.190 19 D HN 0.263 nan 8.370 nan 0.000 0.459 20 R N 0.279 120.952 120.500 0.288 0.000 2.807 20 R HA 0.728 5.067 4.340 -0.002 0.000 0.276 20 R C 0.038 176.503 176.300 0.275 0.000 0.979 20 R CA -0.956 55.329 56.100 0.309 0.000 0.928 20 R CB 2.277 32.730 30.300 0.255 0.000 1.191 20 R HN 0.592 nan 8.270 nan 0.000 0.471 21 G N 1.246 110.188 108.800 0.236 0.000 2.712 21 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.686 21 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.686 21 G C -0.572 174.490 174.900 0.270 0.000 1.181 21 G CA -0.407 44.808 45.100 0.192 0.000 0.762 21 G HN 0.793 nan 8.290 nan 0.000 0.641 22 D N 0.480 120.981 120.400 0.169 0.000 2.751 22 D HA -0.200 4.439 4.640 -0.002 0.000 0.233 22 D C 0.646 177.085 176.300 0.232 0.000 1.149 22 D CA 2.494 56.591 54.000 0.161 0.000 0.682 22 D CB -1.265 39.610 40.800 0.125 0.000 1.068 22 D HN 1.650 nan 8.370 nan 0.000 0.429 23 H N -2.651 116.449 119.070 0.050 0.000 2.987 23 H HA 0.501 5.056 4.556 -0.002 0.000 0.316 23 H C -1.021 174.323 175.328 0.025 0.000 1.380 23 H CA -0.911 55.153 56.048 0.027 0.000 1.160 23 H CB 0.365 30.133 29.762 0.010 0.000 1.865 23 H HN -0.045 nan 8.280 nan 0.000 0.521 24 L N 1.369 122.569 121.223 -0.038 0.000 2.325 24 L HA 0.636 4.975 4.340 -0.002 0.000 0.279 24 L C -0.289 176.531 176.870 -0.083 0.000 1.054 24 L CA -1.228 53.549 54.840 -0.105 0.000 0.804 24 L CB 1.755 43.794 42.059 -0.035 0.000 1.200 24 L HN 0.314 nan 8.230 nan 0.000 0.436 25 V N 2.273 122.113 119.914 -0.123 0.000 2.623 25 V HA 0.314 4.433 4.120 -0.002 0.000 0.304 25 V C -0.254 175.816 176.094 -0.039 0.000 1.054 25 V CA -0.701 61.566 62.300 -0.055 0.000 0.882 25 V CB 1.639 33.417 31.823 -0.074 0.000 1.002 25 V HN 0.887 nan 8.190 nan 0.000 0.424 26 N N 3.562 122.258 118.700 -0.007 0.000 2.725 26 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 26 N C 1.206 176.692 175.510 -0.039 0.000 1.103 26 N CA 1.751 54.809 53.050 0.015 0.000 0.707 26 N CB -1.135 37.430 38.487 0.131 0.000 1.043 26 N HN 1.650 nan 8.380 nan 0.000 0.553 27 G N -1.424 107.346 108.800 -0.050 0.000 2.189 27 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.267 27 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.267 27 G C 0.088 174.928 174.900 -0.100 0.000 0.975 27 G CA 1.228 46.288 45.100 -0.066 0.000 0.644 27 G HN 0.567 nan 8.290 nan 0.000 0.537 28 K N 0.923 121.245 120.400 -0.131 0.000 2.281 28 K HA 0.535 4.854 4.320 -0.002 0.000 0.242 28 K C -2.545 173.952 176.600 -0.171 0.000 0.971 28 K CA -2.187 53.994 56.287 -0.177 0.000 0.834 28 K CB 2.490 34.828 32.500 -0.270 0.000 1.181 28 K HN -0.022 nan 8.250 nan 0.000 0.435 29 P HA -0.046 nan 4.420 nan 0.000 0.271 29 P C -0.632 176.565 177.300 -0.172 0.000 1.216 29 P CA -0.103 62.930 63.100 -0.113 0.000 0.776 29 P CB 1.052 32.767 31.700 0.025 0.000 0.881 30 S N 3.234 118.836 115.700 -0.163 0.000 2.489 30 S HA 0.420 4.889 4.470 -0.002 0.000 0.277 30 S C -0.698 174.024 174.600 0.204 0.000 1.230 30 S CA -0.493 57.625 58.200 -0.136 0.000 1.053 30 S CB -0.658 62.253 63.200 -0.482 0.000 0.955 30 S HN 0.142 nan 8.310 nan 0.000 0.488 31 F N 3.262 123.206 119.950 -0.011 0.000 2.421 31 F HA 0.394 4.919 4.527 -0.002 0.000 0.337 31 F C 1.319 177.104 175.800 -0.025 0.000 1.105 31 F CA -1.330 56.633 58.000 -0.062 0.000 1.049 31 F CB 1.566 40.418 39.000 -0.247 0.000 1.139 31 F HN 0.694 nan 8.300 nan 0.000 0.479 32 T N -0.717 113.912 114.554 0.125 0.000 2.788 32 T HA 0.283 4.632 4.350 -0.002 0.000 0.287 32 T C 1.366 176.118 174.700 0.087 0.000 1.007 32 T CA -0.712 61.453 62.100 0.107 0.000 1.005 32 T CB 0.767 69.669 68.868 0.056 0.000 1.012 32 T HN 0.273 nan 8.240 nan 0.000 0.530 33 V N 1.192 121.178 119.914 0.121 0.000 2.324 33 V HA -0.185 3.934 4.120 -0.002 0.000 0.250 33 V C 2.504 178.623 176.094 0.040 0.000 1.060 33 V CA 2.234 64.604 62.300 0.116 0.000 1.042 33 V CB -0.874 31.026 31.823 0.128 0.000 0.650 33 V HN 0.858 nan 8.190 nan 0.000 0.450 34 D N -0.544 119.861 120.400 0.009 0.000 2.144 34 D HA -0.154 4.484 4.640 -0.002 0.000 0.200 34 D C 2.361 178.597 176.300 -0.107 0.000 0.978 34 D CA 1.076 55.055 54.000 -0.034 0.000 0.833 34 D CB -0.217 40.564 40.800 -0.032 0.000 0.961 34 D HN 0.547 nan 8.370 nan 0.000 0.470 35 Q N 0.026 119.722 119.800 -0.175 0.000 2.167 35 Q HA -0.054 4.285 4.340 -0.002 0.000 0.202 35 Q C 2.261 178.067 176.000 -0.324 0.000 0.970 35 Q CA 0.644 56.218 55.803 -0.382 0.000 0.855 35 Q CB 0.227 28.554 28.738 -0.686 0.000 0.911 35 Q HN 0.154 nan 8.270 nan 0.000 0.438 36 V N 0.687 120.496 119.914 -0.174 0.000 2.548 36 V HA -0.188 3.931 4.120 -0.002 0.000 0.249 36 V C 2.199 178.251 176.094 -0.071 0.000 1.055 36 V CA 1.502 63.705 62.300 -0.162 0.000 1.065 36 V CB -0.753 31.029 31.823 -0.068 0.000 0.681 36 V HN 0.352 nan 8.190 nan 0.000 0.462 37 A N 0.214 123.009 122.820 -0.043 0.000 1.940 37 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 37 A C 1.965 179.517 177.584 -0.054 0.000 1.176 37 A CA 2.110 54.133 52.037 -0.023 0.000 0.631 37 A CB -0.544 18.446 19.000 -0.017 0.000 0.814 37 A HN 0.539 nan 8.150 nan 0.000 0.446 38 D N -0.992 119.354 120.400 -0.090 0.000 2.097 38 D HA -0.129 4.510 4.640 -0.002 0.000 0.197 38 D C 2.075 178.334 176.300 -0.068 0.000 0.984 38 D CA 1.651 55.596 54.000 -0.092 0.000 0.826 38 D CB -0.473 40.250 40.800 -0.128 0.000 0.973 38 D HN 0.511 nan 8.370 nan 0.000 0.460 39 Q N 0.716 120.473 119.800 -0.072 0.000 2.061 39 Q HA -0.076 4.263 4.340 -0.002 0.000 0.204 39 Q C 2.076 178.086 176.000 0.016 0.000 0.984 39 Q CA 1.212 57.012 55.803 -0.006 0.000 0.846 39 Q CB -0.474 28.257 28.738 -0.012 0.000 0.902 39 Q HN 0.297 nan 8.270 nan 0.000 0.421 40 L N -0.086 121.142 121.223 0.009 0.000 2.456 40 L HA -0.029 4.310 4.340 -0.002 0.000 0.224 40 L C 1.343 178.197 176.870 -0.027 0.000 1.148 40 L CA 1.373 56.221 54.840 0.014 0.000 0.825 40 L CB -0.407 41.675 42.059 0.038 0.000 0.937 40 L HN 0.378 nan 8.230 nan 0.000 0.450 41 T N -4.180 110.348 114.554 -0.043 0.000 3.228 41 T HA 0.100 4.449 4.350 -0.002 0.000 0.278 41 T C 1.515 176.178 174.700 -0.062 0.000 1.014 41 T CA -0.616 61.441 62.100 -0.073 0.000 0.904 41 T CB -0.023 68.787 68.868 -0.095 0.000 1.110 41 T HN 0.353 nan 8.240 nan 0.000 0.541 42 R N 1.439 121.917 120.500 -0.035 0.000 2.237 42 R HA -0.038 4.301 4.340 -0.002 0.000 0.219 42 R C 2.088 178.374 176.300 -0.025 0.000 1.080 42 R CA 1.519 57.605 56.100 -0.023 0.000 0.995 42 R CB -0.756 29.547 30.300 0.004 0.000 0.875 42 R HN 0.478 nan 8.270 nan 0.000 0.462 43 S N -0.063 115.616 115.700 -0.036 0.000 2.428 43 S HA 0.064 4.533 4.470 -0.002 0.000 0.230 43 S C 1.681 176.250 174.600 -0.051 0.000 1.014 43 S CA 0.626 58.803 58.200 -0.039 0.000 0.957 43 S CB -0.193 62.973 63.200 -0.057 0.000 0.784 43 S HN 0.675 nan 8.310 nan 0.000 0.499 44 G N 0.753 109.514 108.800 -0.065 0.000 2.179 44 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.260 44 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.260 44 G C 0.181 175.039 174.900 -0.070 0.000 0.977 44 G CA 0.110 45.174 45.100 -0.059 0.000 0.641 44 G HN 1.375 nan 8.290 nan 0.000 0.533 45 A N -0.063 122.688 122.820 -0.115 0.000 2.331 45 A HA 0.919 5.238 4.320 -0.002 0.000 0.283 45 A C 0.537 177.983 177.584 -0.230 0.000 1.142 45 A CA 0.907 52.842 52.037 -0.169 0.000 0.812 45 A CB 1.018 19.887 19.000 -0.219 0.000 1.074 45 A HN 2.116 nan 8.150 nan 0.000 0.497 46 S N 0.955 116.484 115.700 -0.286 0.000 2.611 46 S HA 0.633 5.101 4.470 -0.002 0.000 0.268 46 S C -1.135 173.195 174.600 -0.450 0.000 1.156 46 S CA -0.856 57.186 58.200 -0.263 0.000 0.817 46 S CB 0.222 63.315 63.200 -0.179 0.000 1.122 46 S HN 0.699 nan 8.310 nan 0.000 0.466 47 W N 0.763 122.026 121.300 -0.060 0.000 2.215 47 W HA 0.558 5.217 4.660 -0.002 0.000 0.342 47 W C 0.508 176.886 176.519 -0.235 0.000 1.237 47 W CA -0.062 57.145 57.345 -0.230 0.000 1.283 47 W CB 0.509 29.885 29.460 -0.141 0.000 1.131 47 W HN 0.713 nan 8.180 nan 0.000 0.606 48 H N 0.312 119.581 119.070 0.332 0.000 2.569 48 H HA 0.240 4.795 4.556 -0.002 0.000 0.357 48 H C -0.579 174.836 175.328 0.144 0.000 1.153 48 H CA -1.020 55.147 56.048 0.198 0.000 1.193 48 H CB 1.845 31.681 29.762 0.123 0.000 1.602 48 H HN 0.277 nan 8.280 nan 0.000 0.523 53 D N -1.230 119.180 120.400 0.016 0.000 2.371 53 D HA 0.459 5.098 4.640 -0.002 0.000 0.221 53 D C 1.950 178.260 176.300 0.018 0.000 0.986 53 D CA 1.902 55.908 54.000 0.011 0.000 0.899 53 D CB -0.879 39.919 40.800 -0.002 0.000 0.902 53 D HN 2.337 nan 8.370 nan 0.000 0.530 54 G N -1.483 107.334 108.800 0.028 0.000 2.148 54 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.254 54 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.254 54 G C 0.338 175.259 174.900 0.036 0.000 0.981 54 G CA 0.500 45.624 45.100 0.040 0.000 0.670 54 G HN 1.281 nan 8.290 nan 0.000 0.528 55 V N 1.070 120.990 119.914 0.011 0.000 2.888 55 V HA 0.569 4.688 4.120 -0.002 0.000 0.309 55 V C -0.133 175.918 176.094 -0.070 0.000 1.114 55 V CA -1.231 61.053 62.300 -0.027 0.000 0.940 55 V CB 2.172 33.971 31.823 -0.040 0.000 1.021 55 V HN 0.167 nan 8.190 nan 0.000 0.426 56 I N 3.104 123.581 120.570 -0.156 0.000 2.304 56 I HA 0.378 4.547 4.170 -0.002 0.000 0.291 56 I C -0.151 175.763 176.117 -0.339 0.000 1.018 56 I CA -0.101 61.052 61.300 -0.244 0.000 1.260 56 I CB 1.065 38.825 38.000 -0.401 0.000 1.390 56 I HN 0.725 nan 8.210 nan 0.000 0.475 57 N N 7.387 125.922 118.700 -0.274 0.000 2.501 57 N HA 0.519 5.258 4.740 -0.002 0.000 0.245 57 N C -0.789 174.528 175.510 -0.322 0.000 0.974 57 N CA -0.457 52.429 53.050 -0.273 0.000 0.941 57 N CB 1.610 40.001 38.487 -0.161 0.000 1.122 57 N HN 0.411 nan 8.380 nan 0.000 0.507 58 L N 1.174 122.149 121.223 -0.414 0.000 2.352 58 L HA 0.617 4.955 4.340 -0.002 0.000 0.269 58 L C 0.629 177.410 176.870 -0.149 0.000 1.034 58 L CA -0.840 53.763 54.840 -0.396 0.000 0.806 58 L CB 1.593 43.321 42.059 -0.552 0.000 1.244 58 L HN 0.475 nan 8.230 nan 0.000 0.447 59 T N -1.803 112.697 114.554 -0.090 0.000 2.942 59 T HA 0.722 5.071 4.350 -0.002 0.000 0.289 59 T C -0.912 173.757 174.700 -0.052 0.000 1.044 59 T CA -0.681 61.416 62.100 -0.005 0.000 1.023 59 T CB 1.812 70.736 68.868 0.094 0.000 1.123 59 T HN 0.532 nan 8.240 nan 0.000 0.512 60 Y N -2.017 118.175 120.300 -0.181 0.000 2.571 60 Y HA 0.785 5.334 4.550 -0.002 0.000 0.341 60 Y C -1.030 174.678 175.900 -0.320 0.000 1.076 60 Y CA -1.150 56.703 58.100 -0.411 0.000 1.029 60 Y CB 1.314 39.652 38.460 -0.203 0.000 1.308 60 Y HN 0.742 nan 8.280 nan 0.000 0.461 61 T N 2.933 117.345 114.554 -0.238 0.000 2.886 61 T HA 0.485 4.833 4.350 -0.002 0.000 0.292 61 T C -1.502 173.093 174.700 -0.174 0.000 1.012 61 T CA -0.567 61.433 62.100 -0.166 0.000 0.982 61 T CB 0.754 69.671 68.868 0.081 0.000 1.018 61 T HN 0.444 nan 8.240 nan 0.000 0.451 62 F N 3.057 123.055 119.950 0.080 0.000 2.368 62 F HA 0.383 4.909 4.527 -0.002 0.000 0.362 62 F C 0.733 176.554 175.800 0.035 0.000 1.137 62 F CA -1.196 56.787 58.000 -0.027 0.000 1.161 62 F CB -0.080 38.897 39.000 -0.039 0.000 1.265 62 F HN 0.275 nan 8.300 nan 0.000 0.530 63 L N 2.884 124.214 121.223 0.180 0.000 2.559 63 L HA -0.001 4.338 4.340 -0.002 0.000 0.282 63 L C 1.463 178.579 176.870 0.409 0.000 1.232 63 L CA 0.283 55.284 54.840 0.267 0.000 0.885 63 L CB 0.358 42.611 42.059 0.324 0.000 1.131 63 L HN 0.747 nan 8.230 nan 0.000 0.498 64 T N -1.536 113.199 114.554 0.303 0.000 3.022 64 T HA 0.468 4.817 4.350 -0.002 0.000 0.250 64 T C 0.353 175.212 174.700 0.266 0.000 1.060 64 T CA 0.266 62.541 62.100 0.292 0.000 1.013 64 T CB 0.488 69.452 68.868 0.160 0.000 0.982 64 T HN 0.659 nan 8.240 nan 0.000 0.508 65 A N 1.999 124.810 122.820 -0.014 0.000 2.572 65 A HA 0.765 5.084 4.320 -0.002 0.000 0.295 65 A C -3.085 173.798 177.584 -1.168 0.000 1.072 65 A CA -1.984 49.742 52.037 -0.518 0.000 0.691 65 A CB 1.153 20.020 19.000 -0.222 0.000 1.291 65 A HN 0.103 nan 8.150 nan 0.000 0.404 66 P HA 0.263 nan 4.420 nan 0.000 0.268 66 P C -2.504 174.597 177.300 -0.331 0.000 1.205 66 P CA -0.469 61.934 63.100 -1.162 0.000 0.771 66 P CB 0.032 31.111 31.700 -1.035 0.000 0.858 67 P HA 0.070 nan 4.420 nan 0.000 0.275 67 P C -0.135 177.232 177.300 0.112 0.000 1.266 67 P CA -0.288 62.869 63.100 0.095 0.000 0.793 67 P CB 0.453 32.290 31.700 0.229 0.000 1.074 68 V N 0.457 120.419 119.914 0.080 0.000 2.673 68 V HA 0.244 4.363 4.120 -0.002 0.000 0.303 68 V C 1.777 177.924 176.094 0.087 0.000 1.046 68 V CA 1.917 64.257 62.300 0.066 0.000 1.126 68 V CB -0.451 31.397 31.823 0.042 0.000 0.934 68 V HN 1.094 nan 8.190 nan 0.000 0.487 69 G N 3.688 112.533 108.800 0.075 0.000 2.176 69 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.253 69 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.253 69 G C 0.652 175.576 174.900 0.040 0.000 0.979 69 G CA 0.793 45.920 45.100 0.045 0.000 0.641 69 G HN 0.984 nan 8.290 nan 0.000 0.530 70 Y N 1.416 121.714 120.300 -0.004 0.000 2.069 70 Y HA -0.071 4.478 4.550 -0.002 0.000 0.278 70 Y C 2.901 178.780 175.900 -0.036 0.000 1.175 70 Y CA 3.154 61.245 58.100 -0.015 0.000 1.134 70 Y CB -0.568 37.908 38.460 0.027 0.000 0.965 70 Y HN 0.564 nan 8.280 nan 0.000 0.498 71 A N -0.235 122.538 122.820 -0.078 0.000 2.032 71 A HA -0.258 4.061 4.320 -0.002 0.000 0.221 71 A C 2.350 179.805 177.584 -0.215 0.000 1.165 71 A CA 2.192 54.142 52.037 -0.145 0.000 0.645 71 A CB -1.363 17.652 19.000 0.026 0.000 0.807 71 A HN 0.665 nan 8.150 nan 0.000 0.453 72 S N -0.653 114.943 115.700 -0.175 0.000 2.555 72 S HA -0.045 4.424 4.470 -0.002 0.000 0.230 72 S C 1.600 176.069 174.600 -0.218 0.000 0.978 72 S CA 0.724 58.832 58.200 -0.155 0.000 0.934 72 S CB -0.350 62.790 63.200 -0.100 0.000 0.766 72 S HN 0.635 nan 8.310 nan 0.000 0.533 73 R N 0.766 121.058 120.500 -0.347 0.000 2.307 73 R HA 0.227 4.566 4.340 -0.002 0.000 0.199 73 R C 1.519 177.595 176.300 -0.373 0.000 1.000 73 R CA 0.405 56.275 56.100 -0.384 0.000 1.023 73 R CB -0.522 29.458 30.300 -0.534 0.000 0.908 73 R HN 0.551 nan 8.270 nan 0.000 0.473 74 G N 1.251 109.857 108.800 -0.323 0.000 2.221 74 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.265 74 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.265 74 G C 0.442 175.211 174.900 -0.219 0.000 1.041 74 G CA 0.102 45.068 45.100 -0.224 0.000 0.807 74 G HN 0.317 nan 8.290 nan 0.000 0.502 75 L N -0.425 120.610 121.223 -0.313 0.000 2.585 75 L HA 0.437 4.776 4.340 -0.002 0.000 0.226 75 L C 1.976 178.955 176.870 0.181 0.000 1.113 75 L CA 0.432 55.171 54.840 -0.169 0.000 0.876 75 L CB -0.301 41.490 42.059 -0.445 0.000 1.072 75 L HN 1.011 nan 8.230 nan 0.000 0.468 76 G N 0.513 109.373 108.800 0.101 0.000 2.525 76 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.248 76 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.248 76 G C -0.031 175.106 174.900 0.395 0.000 1.238 76 G CA -0.234 44.997 45.100 0.218 0.000 0.926 76 G HN 0.095 nan 8.290 nan 0.000 0.574 77 T N 1.404 116.169 114.554 0.351 0.000 2.817 77 T HA 0.397 4.746 4.350 -0.002 0.000 0.295 77 T C 0.228 175.203 174.700 0.458 0.000 0.958 77 T CA 0.718 63.042 62.100 0.373 0.000 1.157 77 T CB 0.487 69.501 68.868 0.243 0.000 0.898 77 T HN 0.795 nan 8.240 nan 0.000 0.536 78 F N 3.629 123.744 119.950 0.275 0.000 2.418 78 F HA 0.487 5.013 4.527 -0.002 0.000 0.341 78 F C 0.436 176.331 175.800 0.158 0.000 1.120 78 F CA -0.310 57.779 58.000 0.148 0.000 1.232 78 F CB 0.662 39.451 39.000 -0.352 0.000 1.175 78 F HN 0.591 nan 8.300 nan 0.000 0.569 79 S N 4.839 120.137 115.700 -0.671 0.000 2.533 79 S HA 0.274 4.743 4.470 -0.002 0.000 0.271 79 S C -1.221 173.005 174.600 -0.623 0.000 1.143 79 S CA -1.101 56.852 58.200 -0.412 0.000 0.891 79 S CB 1.482 64.631 63.200 -0.084 0.000 1.105 79 S HN 0.961 nan 8.310 nan 0.000 0.468 80 Q N 1.020 120.670 119.800 -0.249 0.000 2.394 80 Q HA 0.371 4.710 4.340 -0.002 0.000 0.248 80 Q C -1.022 175.029 176.000 0.086 0.000 0.992 80 Q CA -0.500 55.279 55.803 -0.040 0.000 0.888 80 Q CB 0.324 29.129 28.738 0.111 0.000 1.257 80 Q HN 0.652 nan 8.270 nan 0.000 0.462 81 F N 1.624 121.498 119.950 -0.127 0.000 2.563 81 F HA -0.010 4.516 4.527 -0.002 0.000 0.363 81 F C 0.888 176.543 175.800 -0.242 0.000 1.123 81 F CA -0.006 57.865 58.000 -0.216 0.000 1.307 81 F CB 0.600 39.395 39.000 -0.342 0.000 1.115 81 F HN 0.567 nan 8.300 nan 0.000 0.592 82 S N 2.391 117.974 115.700 -0.194 0.000 2.655 82 S HA 0.537 5.006 4.470 -0.002 0.000 0.265 82 S C 1.109 175.570 174.600 -0.230 0.000 1.240 82 S CA -0.396 57.696 58.200 -0.179 0.000 0.986 82 S CB 1.085 64.168 63.200 -0.194 0.000 0.985 82 S HN 0.758 nan 8.310 nan 0.000 0.562 83 A N 0.341 123.053 122.820 -0.180 0.000 1.940 83 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 83 A C 2.044 179.501 177.584 -0.211 0.000 1.176 83 A CA 1.640 53.567 52.037 -0.184 0.000 0.631 83 A CB -1.080 17.849 19.000 -0.118 0.000 0.814 83 A HN 0.914 nan 8.150 nan 0.000 0.446 84 L N -0.137 120.964 121.223 -0.203 0.000 2.046 84 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 84 L C 2.399 179.104 176.870 -0.276 0.000 1.077 84 L CA 2.337 57.056 54.840 -0.202 0.000 0.747 84 L CB -0.812 41.141 42.059 -0.177 0.000 0.896 84 L HN 0.512 nan 8.230 nan 0.000 0.432 85 Q N -0.589 118.972 119.800 -0.398 0.000 2.119 85 Q HA -0.213 4.126 4.340 -0.002 0.000 0.201 85 Q C 2.172 177.919 176.000 -0.422 0.000 0.972 85 Q CA 1.756 57.205 55.803 -0.591 0.000 0.847 85 Q CB -0.125 27.901 28.738 -1.186 0.000 0.903 85 Q HN 0.553 nan 8.270 nan 0.000 0.433 86 K N 0.758 120.885 120.400 -0.454 0.000 2.057 86 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 86 K C 2.089 178.533 176.600 -0.260 0.000 1.049 86 K CA 1.242 57.130 56.287 -0.665 0.000 0.931 86 K CB -0.100 31.834 32.500 -0.943 0.000 0.714 86 K HN 0.248 nan 8.250 nan 0.000 0.440 87 E N 1.020 121.098 120.200 -0.203 0.000 2.077 87 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 87 E C 2.000 178.544 176.600 -0.093 0.000 0.989 87 E CA 1.145 57.481 56.400 -0.107 0.000 0.800 87 E CB 0.202 29.841 29.700 -0.103 0.000 0.746 87 E HN 0.231 nan 8.360 nan 0.000 0.452 88 Q N -0.003 119.716 119.800 -0.135 0.000 2.123 88 Q HA -0.068 4.271 4.340 -0.002 0.000 0.199 88 Q C 2.138 178.072 176.000 -0.109 0.000 0.966 88 Q CA 1.201 56.936 55.803 -0.113 0.000 0.845 88 Q CB -0.312 28.338 28.738 -0.146 0.000 0.907 88 Q HN 0.372 nan 8.270 nan 0.000 0.439 89 A N 1.621 124.349 122.820 -0.153 0.000 1.908 89 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 89 A C 2.098 179.561 177.584 -0.202 0.000 1.181 89 A CA 1.691 53.601 52.037 -0.211 0.000 0.627 89 A CB -0.367 18.433 19.000 -0.334 0.000 0.818 89 A HN 0.263 nan 8.150 nan 0.000 0.445 90 K N -0.432 119.907 120.400 -0.103 0.000 2.097 90 K HA -0.018 4.301 4.320 -0.002 0.000 0.206 90 K C 1.841 178.428 176.600 -0.023 0.000 1.049 90 K CA 1.253 57.509 56.287 -0.052 0.000 0.933 90 K CB -0.344 32.201 32.500 0.076 0.000 0.717 90 K HN 0.476 nan 8.250 nan 0.000 0.442 91 L N 0.404 121.621 121.223 -0.010 0.000 2.056 91 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 91 L C 2.394 179.293 176.870 0.048 0.000 1.078 91 L CA 0.993 55.856 54.840 0.038 0.000 0.749 91 L CB -0.378 41.704 42.059 0.038 0.000 0.901 91 L HN 0.115 nan 8.230 nan 0.000 0.433 92 S N 0.171 115.868 115.700 -0.005 0.000 2.356 92 S HA -0.124 4.344 4.470 -0.002 0.000 0.223 92 S C 1.994 176.611 174.600 0.028 0.000 1.032 92 S CA 1.137 59.335 58.200 -0.003 0.000 1.005 92 S CB -0.273 62.946 63.200 0.032 0.000 0.867 92 S HN 0.251 nan 8.310 nan 0.000 0.449 93 L N 1.285 122.449 121.223 -0.099 0.000 2.013 93 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 93 L C 2.702 179.599 176.870 0.045 0.000 1.073 93 L CA 1.744 56.385 54.840 -0.332 0.000 0.753 93 L CB -0.579 41.110 42.059 -0.617 0.000 0.890 93 L HN 0.406 nan 8.230 nan 0.000 0.432 94 E N 0.238 120.504 120.200 0.110 0.000 2.085 94 E HA -0.265 4.084 4.350 -0.002 0.000 0.194 94 E C 2.217 178.955 176.600 0.231 0.000 0.994 94 E CA 1.744 58.270 56.400 0.210 0.000 0.801 94 E CB 0.012 29.806 29.700 0.158 0.000 0.743 94 E HN 0.548 nan 8.360 nan 0.000 0.453 95 S N -0.795 114.997 115.700 0.153 0.000 2.419 95 S HA -0.159 4.310 4.470 -0.002 0.000 0.233 95 S C 1.634 176.222 174.600 -0.020 0.000 1.016 95 S CA 0.917 59.155 58.200 0.063 0.000 0.974 95 S CB -0.714 62.340 63.200 -0.243 0.000 0.786 95 S HN 0.481 nan 8.310 nan 0.000 0.492 96 W N 1.736 123.110 121.300 0.124 0.000 2.443 96 W HA 0.373 5.031 4.660 -0.002 0.000 0.296 96 W C 2.984 179.641 176.519 0.230 0.000 1.202 96 W CA 0.297 57.744 57.345 0.170 0.000 1.312 96 W CB -0.543 29.054 29.460 0.227 0.000 1.120 96 W HN 0.355 nan 8.180 nan 0.000 0.536 97 A N 0.258 123.426 122.820 0.580 0.000 2.019 97 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 97 A C 1.574 179.308 177.584 0.250 0.000 1.164 97 A CA 2.085 54.341 52.037 0.365 0.000 0.644 97 A CB -0.745 18.473 19.000 0.363 0.000 0.805 97 A HN 0.154 nan 8.150 nan 0.000 0.449 98 D N -0.504 120.060 120.400 0.273 0.000 2.144 98 D HA -0.124 4.515 4.640 -0.002 0.000 0.199 98 D C 2.087 178.552 176.300 0.274 0.000 0.984 98 D CA 1.925 56.103 54.000 0.297 0.000 0.834 98 D CB -0.126 40.887 40.800 0.355 0.000 0.955 98 D HN 0.514 nan 8.370 nan 0.000 0.465 99 V N -2.779 117.187 119.914 0.086 0.000 3.431 99 V HA 0.524 4.643 4.120 -0.002 0.000 0.253 99 V C 0.699 176.580 176.094 -0.354 0.000 1.184 99 V CA 0.526 62.597 62.300 -0.381 0.000 1.104 99 V CB 0.094 31.706 31.823 -0.351 0.000 0.799 99 V HN 0.075 nan 8.190 nan 0.000 0.462 100 A N -0.046 122.758 122.820 -0.027 0.000 2.430 100 A HA 0.700 5.019 4.320 -0.002 0.000 0.300 100 A C -0.166 177.447 177.584 0.048 0.000 1.124 100 A CA -0.941 51.111 52.037 0.024 0.000 0.766 100 A CB 1.167 20.269 19.000 0.170 0.000 1.328 100 A HN 0.285 nan 8.150 nan 0.000 0.424 101 K N 1.030 121.463 120.400 0.056 0.000 2.449 101 K HA 0.394 4.713 4.320 -0.002 0.000 0.237 101 K C -1.105 175.431 176.600 -0.107 0.000 1.265 101 K CA 0.192 56.486 56.287 0.012 0.000 1.193 101 K CB -0.221 32.309 32.500 0.049 0.000 1.515 101 K HN 0.331 nan 8.250 nan 0.000 0.259 102 V N 0.784 120.574 119.914 -0.206 0.000 2.760 102 V HA 0.309 4.428 4.120 -0.002 0.000 0.309 102 V C -0.057 175.710 176.094 -0.545 0.000 1.077 102 V CA -0.957 61.049 62.300 -0.489 0.000 0.910 102 V CB 2.185 33.605 31.823 -0.672 0.000 1.008 102 V HN 0.597 nan 8.190 nan 0.000 0.424 103 T N 0.600 114.768 114.554 -0.643 0.000 2.908 103 T HA 0.848 5.196 4.350 -0.002 0.000 0.290 103 T C -1.157 173.132 174.700 -0.684 0.000 1.034 103 T CA -0.540 61.270 62.100 -0.484 0.000 1.010 103 T CB 1.747 70.498 68.868 -0.194 0.000 1.068 103 T HN 0.205 nan 8.240 nan 0.000 0.481 104 F N 0.514 120.487 119.950 0.038 0.000 2.518 104 F HA 0.599 5.125 4.527 -0.002 0.000 0.323 104 F C 0.322 176.263 175.800 0.236 0.000 1.129 104 F CA -0.694 57.389 58.000 0.139 0.000 0.920 104 F CB 2.654 41.727 39.000 0.121 0.000 1.160 104 F HN 0.614 nan 8.300 nan 0.000 0.440 105 T N 1.991 116.704 114.554 0.264 0.000 2.841 105 T HA 0.194 4.543 4.350 -0.002 0.000 0.285 105 T C -0.676 173.771 174.700 -0.421 0.000 0.991 105 T CA -0.783 61.329 62.100 0.019 0.000 0.966 105 T CB 1.581 70.427 68.868 -0.037 0.000 0.962 105 T HN 0.578 nan 8.240 nan 0.000 0.438 106 E N 1.877 121.655 120.200 -0.703 0.000 2.366 106 E HA 0.474 4.823 4.350 -0.002 0.000 0.266 106 E C 0.251 176.571 176.600 -0.466 0.000 1.015 106 E CA 0.026 55.766 56.400 -1.101 0.000 0.906 106 E CB 0.220 29.511 29.700 -0.682 0.000 0.979 106 E HN 0.939 nan 8.360 nan 0.000 0.443 107 G N 4.291 112.866 108.800 -0.375 0.000 2.321 107 G HA2 0.090 4.049 3.960 -0.002 0.000 0.298 107 G HA3 0.090 4.049 3.960 -0.002 0.000 0.298 107 G C -3.053 171.822 174.900 -0.042 0.000 1.385 107 G CA -0.964 44.043 45.100 -0.155 0.000 0.856 107 G HN 0.425 nan 8.290 nan 0.000 0.584 108 P HA 0.457 nan 4.420 nan 0.000 0.274 108 P C 0.457 177.575 177.300 -0.303 0.000 1.246 108 P CA 0.402 63.405 63.100 -0.161 0.000 0.795 108 P CB 0.896 32.515 31.700 -0.135 0.000 1.006 109 A N 1.201 123.580 122.820 -0.735 0.000 2.561 109 A HA 0.405 4.724 4.320 -0.002 0.000 0.234 109 A C 0.413 177.866 177.584 -0.219 0.000 1.055 109 A CA 0.609 52.327 52.037 -0.533 0.000 0.756 109 A CB -0.855 17.832 19.000 -0.522 0.000 0.986 109 A HN 0.700 nan 8.150 nan 0.000 0.505 110 A N 1.255 124.001 122.820 -0.123 0.000 2.449 110 A HA 0.696 5.014 4.320 -0.002 0.000 0.302 110 A C 1.084 178.633 177.584 -0.058 0.000 1.048 110 A CA 0.180 52.167 52.037 -0.083 0.000 0.708 110 A CB 0.725 19.683 19.000 -0.070 0.000 1.274 110 A HN 1.960 nan 8.150 nan 0.000 0.410 111 R N 1.006 121.479 120.500 -0.046 0.000 2.139 111 R HA -0.094 4.245 4.340 -0.002 0.000 0.243 111 R C 1.888 178.173 176.300 -0.026 0.000 1.145 111 R CA 2.811 58.893 56.100 -0.029 0.000 0.976 111 R CB -1.386 nan 30.300 nan 0.000 0.866 111 R HN 1.757 nan 8.270 nan 0.000 0.449 112 G N 1.349 110.130 108.800 -0.033 0.000 2.650 112 G HA2 0.009 3.968 3.960 -0.002 0.000 0.214 112 G HA3 0.009 3.968 3.960 -0.002 0.000 0.214 112 G C 0.394 175.269 174.900 -0.042 0.000 1.136 112 G CA 0.520 45.601 45.100 -0.032 0.000 0.789 112 G HN 0.790 nan 8.290 nan 0.000 0.536 113 D N -0.819 119.549 120.400 -0.053 0.000 2.348 113 D HA 0.202 4.841 4.640 -0.002 0.000 0.249 113 D C 0.165 176.419 176.300 -0.077 0.000 1.110 113 D CA -0.776 53.176 54.000 -0.081 0.000 0.967 113 D CB 0.900 41.644 40.800 -0.093 0.000 1.139 113 D HN -0.125 nan 8.370 nan 0.000 0.466 114 D N -0.709 119.611 120.400 -0.132 0.000 2.339 114 D HA 0.289 4.928 4.640 -0.002 0.000 0.217 114 D C 0.496 176.718 176.300 -0.131 0.000 1.050 114 D CA 0.329 54.274 54.000 -0.092 0.000 0.856 114 D CB 0.573 41.309 40.800 -0.107 0.000 0.922 114 D HN 0.599 nan 8.370 nan 0.000 0.518 115 G N -0.475 108.161 108.800 -0.273 0.000 2.340 115 G HA2 0.143 4.102 3.960 -0.002 0.000 0.300 115 G HA3 0.143 4.102 3.960 -0.002 0.000 0.300 115 G C -1.948 172.716 174.900 -0.393 0.000 1.488 115 G CA -0.853 43.995 45.100 -0.419 0.000 0.878 115 G HN 0.117 nan 8.290 nan 0.000 0.618 116 H N 0.334 119.213 119.070 -0.317 0.000 2.679 116 H HA 0.684 5.239 4.556 -0.002 0.000 0.360 116 H C -0.684 174.602 175.328 -0.070 0.000 1.105 116 H CA -0.584 55.360 56.048 -0.174 0.000 1.196 116 H CB 1.714 31.432 29.762 -0.073 0.000 1.636 116 H HN 0.503 nan 8.280 nan 0.000 0.531 117 M N 2.408 121.646 119.600 -0.603 0.000 2.644 117 M HA 0.318 4.796 4.480 -0.002 0.000 0.316 117 M C -0.181 175.762 176.300 -0.595 0.000 1.200 117 M CA -0.855 54.186 55.300 -0.432 0.000 0.944 117 M CB 2.269 34.677 32.600 -0.320 0.000 1.691 117 M HN 0.662 nan 8.290 nan 0.000 0.471 118 T N -1.143 113.110 114.554 -0.502 0.000 2.900 118 T HA 0.784 5.133 4.350 -0.002 0.000 0.295 118 T C -1.131 173.158 174.700 -0.685 0.000 1.044 118 T CA -0.697 61.147 62.100 -0.426 0.000 0.995 118 T CB 1.226 69.948 68.868 -0.242 0.000 1.072 118 T HN 0.390 nan 8.240 nan 0.000 0.473 119 F N 0.768 120.427 119.950 -0.485 0.000 2.556 119 F HA 0.859 5.385 4.527 -0.002 0.000 0.314 119 F C 0.288 175.660 175.800 -0.715 0.000 1.106 119 F CA -0.470 57.133 58.000 -0.663 0.000 0.911 119 F CB 2.459 40.859 39.000 -1.000 0.000 1.190 119 F HN 1.175 nan 8.300 nan 0.000 0.448 120 A N 2.289 124.903 122.820 -0.344 0.000 2.567 120 A HA 0.638 4.957 4.320 -0.002 0.000 0.291 120 A C -1.794 176.056 177.584 0.442 0.000 1.048 120 A CA -1.017 50.968 52.037 -0.086 0.000 0.661 120 A CB 1.478 20.316 19.000 -0.271 0.000 1.288 120 A HN 0.602 nan 8.150 nan 0.000 0.424 121 N N -0.276 118.626 118.700 0.336 0.000 2.459 121 N HA 0.866 5.605 4.740 -0.002 0.000 0.288 121 N C -1.033 174.779 175.510 0.502 0.000 1.186 121 N CA 0.020 53.313 53.050 0.406 0.000 0.917 121 N CB 1.507 40.082 38.487 0.146 0.000 1.219 121 N HN 0.692 nan 8.380 nan 0.000 0.525 122 F N -2.236 117.925 119.950 0.351 0.000 2.643 122 F HA 0.519 5.045 4.527 -0.002 0.000 0.314 122 F C 0.852 176.795 175.800 0.239 0.000 1.096 122 F CA -1.037 57.172 58.000 0.350 0.000 0.953 122 F CB 0.982 40.223 39.000 0.401 0.000 1.345 122 F HN 0.391 nan 8.300 nan 0.000 0.468 123 S N 0.028 115.931 115.700 0.339 0.000 2.505 123 S HA 0.556 5.025 4.470 -0.002 0.000 0.216 123 S C 0.546 175.258 174.600 0.186 0.000 1.018 123 S CA 0.286 58.582 58.200 0.161 0.000 0.911 123 S CB -0.144 63.154 63.200 0.163 0.000 0.818 123 S HN 1.009 nan 8.310 nan 0.000 0.497 124 A N 1.696 124.722 122.820 0.342 0.000 2.302 124 A HA 0.657 4.976 4.320 -0.002 0.000 0.295 124 A C 1.237 178.982 177.584 0.268 0.000 1.235 124 A CA -0.301 51.885 52.037 0.248 0.000 0.876 124 A CB 0.135 19.251 19.000 0.194 0.000 1.133 124 A HN 0.272 nan 8.150 nan 0.000 0.533 125 S N 2.504 118.288 115.700 0.140 0.000 2.400 125 S HA -0.306 4.163 4.470 -0.002 0.000 0.234 125 S C 2.403 177.067 174.600 0.106 0.000 1.049 125 S CA 2.241 60.496 58.200 0.091 0.000 1.039 125 S CB -0.555 62.674 63.200 0.049 0.000 0.856 125 S HN 1.112 nan 8.310 nan 0.000 0.465 126 N N 0.836 119.588 118.700 0.087 0.000 2.417 126 N HA -0.059 4.680 4.740 -0.002 0.000 0.187 126 N C 1.751 177.269 175.510 0.013 0.000 1.027 126 N CA 1.453 54.520 53.050 0.027 0.000 0.891 126 N CB -1.208 37.277 38.487 -0.003 0.000 0.956 126 N HN 0.585 nan 8.380 nan 0.000 0.442 127 G N -1.137 107.753 108.800 0.151 0.000 2.650 127 G HA2 0.447 4.406 3.960 -0.002 0.000 0.214 127 G HA3 0.447 4.406 3.960 -0.002 0.000 0.214 127 G C 0.959 175.967 174.900 0.181 0.000 1.136 127 G CA 0.846 45.978 45.100 0.053 0.000 0.789 127 G HN 1.534 nan 8.290 nan 0.000 0.536 128 G N -1.856 107.063 108.800 0.199 0.000 2.662 128 G HA2 0.296 4.255 3.960 -0.002 0.000 0.686 128 G HA3 0.296 4.255 3.960 -0.002 0.000 0.686 128 G C 0.850 175.792 174.900 0.070 0.000 1.271 128 G CA 0.043 45.192 45.100 0.081 0.000 0.816 128 G HN 1.046 nan 8.290 nan 0.000 0.608 129 A N 0.012 122.718 122.820 -0.189 0.000 1.908 129 A HA 0.578 4.897 4.320 -0.002 0.000 0.218 129 A C 1.667 179.179 177.584 -0.119 0.000 1.181 129 A CA 3.231 54.988 52.037 -0.466 0.000 0.627 129 A CB -0.355 18.407 19.000 -0.397 0.000 0.818 129 A HN 2.796 nan 8.150 nan 0.000 0.445 130 A N -2.564 120.297 122.820 0.068 0.000 2.583 130 A HA 0.596 4.915 4.320 -0.002 0.000 0.292 130 A C -0.846 176.822 177.584 0.139 0.000 1.045 130 A CA -0.155 51.896 52.037 0.024 0.000 0.672 130 A CB 0.074 18.971 19.000 -0.171 0.000 1.283 130 A HN 1.460 nan 8.150 nan 0.000 0.419 131 F N -2.029 117.881 119.950 -0.067 0.000 2.741 131 F HA 0.966 5.492 4.527 -0.002 0.000 0.313 131 F C -0.325 175.444 175.800 -0.051 0.000 1.153 131 F CA -0.488 57.466 58.000 -0.078 0.000 0.931 131 F CB 1.041 39.961 39.000 -0.133 0.000 1.335 131 F HN 1.719 nan 8.300 nan 0.000 0.460 132 A N 0.312 123.219 122.820 0.146 0.000 2.588 132 A HA 0.831 5.150 4.320 -0.002 0.000 0.290 132 A C -2.513 175.132 177.584 0.102 0.000 1.136 132 A CA -0.899 51.223 52.037 0.141 0.000 0.681 132 A CB 1.164 20.287 19.000 0.205 0.000 1.282 132 A HN 0.832 nan 8.150 nan 0.000 0.421 133 Y N -0.109 120.350 120.300 0.264 0.000 2.524 133 Y HA 0.581 5.130 4.550 -0.002 0.000 0.344 133 Y C 0.201 176.010 175.900 -0.151 0.000 1.012 133 Y CA -1.051 57.126 58.100 0.128 0.000 1.068 133 Y CB 1.265 39.793 38.460 0.114 0.000 1.249 133 Y HN 0.470 nan 8.280 nan 0.000 0.468 134 L N 4.639 125.781 121.223 -0.135 0.000 2.452 134 L HA 0.123 4.462 4.340 -0.002 0.000 0.267 134 L C -1.219 175.440 176.870 -0.352 0.000 1.188 134 L CA -2.011 52.610 54.840 -0.365 0.000 0.821 134 L CB 0.443 42.316 42.059 -0.310 0.000 1.102 134 L HN 0.506 nan 8.230 nan 0.000 0.470 135 P HA -0.094 nan 4.420 nan 0.000 0.234 135 P C 0.429 177.359 177.300 -0.616 0.000 1.167 135 P CA 0.769 63.289 63.100 -0.966 0.000 0.763 135 P CB 0.146 30.865 31.700 -1.636 0.000 0.835 136 N N -0.584 117.903 118.700 -0.354 0.000 2.280 136 N HA -0.019 4.720 4.740 -0.002 0.000 0.192 136 N C 0.456 175.893 175.510 -0.120 0.000 1.109 136 N CA -0.101 52.831 53.050 -0.197 0.000 0.855 136 N CB -0.535 37.876 38.487 -0.126 0.000 0.974 136 N HN 0.069 nan 8.380 nan 0.000 0.482 137 S N -0.371 115.256 115.700 -0.122 0.000 2.693 137 S HA 0.301 4.770 4.470 -0.002 0.000 0.276 137 S C 1.164 175.718 174.600 -0.078 0.000 1.192 137 S CA -0.116 58.048 58.200 -0.060 0.000 0.994 137 S CB 1.284 64.492 63.200 0.012 0.000 1.012 137 S HN 0.248 nan 8.310 nan 0.000 0.550 138 S N 0.335 115.991 115.700 -0.074 0.000 2.515 138 S HA 0.060 4.529 4.470 -0.002 0.000 0.231 138 S C 1.079 175.615 174.600 -0.107 0.000 0.987 138 S CA 0.069 58.227 58.200 -0.070 0.000 0.936 138 S CB -0.474 62.691 63.200 -0.058 0.000 0.766 138 S HN 0.747 nan 8.310 nan 0.000 0.528 139 R N 1.764 122.136 120.500 -0.213 0.000 2.633 139 R HA 0.202 4.541 4.340 -0.002 0.000 0.348 139 R C -0.310 175.925 176.300 -0.110 0.000 1.100 139 R CA -0.318 55.608 56.100 -0.290 0.000 1.068 139 R CB 0.350 30.111 30.300 -0.899 0.000 1.351 139 R HN 0.596 nan 8.270 nan 0.000 0.575 140 K N -0.306 120.063 120.400 -0.052 0.000 2.527 140 K HA 0.038 4.357 4.320 -0.002 0.000 0.278 140 K C 0.822 177.519 176.600 0.160 0.000 0.981 140 K CA 0.925 57.178 56.287 -0.057 0.000 1.009 140 K CB 0.350 32.708 32.500 -0.236 0.000 0.895 140 K HN 0.174 nan 8.250 nan 0.000 0.493 141 G N 1.207 110.152 108.800 0.240 0.000 2.234 141 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 141 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 141 G C -0.348 174.573 174.900 0.036 0.000 0.987 141 G CA 0.414 45.719 45.100 0.342 0.000 0.625 141 G HN 0.745 nan 8.290 nan 0.000 0.532 142 E N 0.997 121.256 120.200 0.098 0.000 2.313 142 E HA 0.527 4.876 4.350 -0.002 0.000 0.276 142 E C 0.155 176.759 176.600 0.007 0.000 1.031 142 E CA 0.384 56.800 56.400 0.026 0.000 0.857 142 E CB 1.260 31.145 29.700 0.308 0.000 1.040 142 E HN 0.566 nan 8.360 nan 0.000 0.408 143 S N 1.949 117.442 115.700 -0.345 0.000 2.540 143 S HA 0.605 5.074 4.470 -0.002 0.000 0.275 143 S C -1.447 172.846 174.600 -0.513 0.000 1.123 143 S CA -1.025 56.993 58.200 -0.304 0.000 0.907 143 S CB 0.820 63.913 63.200 -0.177 0.000 1.081 143 S HN 0.477 nan 8.310 nan 0.000 0.476 144 W N 0.810 121.701 121.300 -0.681 0.000 2.844 144 W HA 0.687 5.346 4.660 -0.002 0.000 0.340 144 W C -1.655 174.539 176.519 -0.543 0.000 1.093 144 W CA -0.648 56.444 57.345 -0.422 0.000 1.212 144 W CB 1.497 30.488 29.460 -0.783 0.000 1.422 144 W HN 0.677 nan 8.180 nan 0.000 0.515 145 Y N 2.648 123.260 120.300 0.519 0.000 2.373 145 Y HA 0.443 4.992 4.550 -0.002 0.000 0.336 145 Y C -0.297 175.447 175.900 -0.259 0.000 0.979 145 Y CA -1.341 56.882 58.100 0.205 0.000 1.080 145 Y CB 1.200 39.779 38.460 0.198 0.000 1.190 145 Y HN 0.187 nan 8.280 nan 0.000 0.446 146 L N 5.170 126.095 121.223 -0.497 0.000 2.367 146 L HA 0.550 4.888 4.340 -0.002 0.000 0.275 146 L C -0.948 175.800 176.870 -0.203 0.000 1.129 146 L CA 0.158 54.469 54.840 -0.882 0.000 0.839 146 L CB -0.072 41.560 42.059 -0.713 0.000 1.133 146 L HN 0.571 nan 8.230 nan 0.000 0.453 147 I N 5.645 126.103 120.570 -0.186 0.000 2.548 147 I HA 0.448 4.617 4.170 -0.002 0.000 0.287 147 I C -1.094 175.020 176.117 -0.005 0.000 1.103 147 I CA -0.570 60.717 61.300 -0.023 0.000 1.049 147 I CB 1.688 39.664 38.000 -0.040 0.000 1.232 147 I HN 0.863 nan 8.210 nan 0.000 0.429 148 N N 3.445 122.170 118.700 0.040 0.000 3.179 148 N HA 0.384 5.123 4.740 -0.002 0.000 0.250 148 N C 0.265 175.799 175.510 0.039 0.000 1.507 148 N CA -0.363 52.713 53.050 0.043 0.000 0.883 148 N CB 0.790 39.311 38.487 0.057 0.000 1.435 148 N HN 0.192 nan 8.380 nan 0.000 0.532 149 K N -0.594 119.826 120.400 0.034 0.000 2.103 149 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 149 K C 0.987 177.601 176.600 0.024 0.000 1.048 149 K CA 2.216 58.515 56.287 0.021 0.000 0.930 149 K CB -1.244 31.269 32.500 0.021 0.000 0.716 149 K HN 0.674 nan 8.250 nan 0.000 0.444 150 D N -2.368 118.064 120.400 0.053 0.000 2.323 150 D HA 0.057 4.695 4.640 -0.002 0.000 0.209 150 D C -0.446 175.920 176.300 0.109 0.000 0.973 150 D CA 0.556 54.597 54.000 0.068 0.000 0.874 150 D CB 0.154 41.002 40.800 0.081 0.000 0.930 150 D HN 0.540 nan 8.370 nan 0.000 0.521 151 Y N 1.383 121.672 120.300 -0.019 0.000 2.373 151 Y HA 0.178 4.727 4.550 -0.002 0.000 0.327 151 Y C 0.338 176.217 175.900 -0.036 0.000 1.036 151 Y CA -0.452 57.633 58.100 -0.024 0.000 1.265 151 Y CB 0.975 39.417 38.460 -0.030 0.000 1.108 151 Y HN -0.320 nan 8.280 nan 0.000 0.471 152 Q N 3.360 122.939 119.800 -0.368 0.000 2.247 152 Q HA 0.082 4.421 4.340 -0.002 0.000 0.211 152 Q C 1.697 177.517 176.000 -0.300 0.000 0.861 152 Q CA 0.240 55.898 55.803 -0.241 0.000 0.949 152 Q CB 0.964 29.608 28.738 -0.157 0.000 1.115 152 Q HN 0.693 nan 8.270 nan 0.000 0.507 153 V N 1.934 121.510 119.914 -0.563 0.000 2.324 153 V HA -0.271 3.848 4.120 -0.002 0.000 0.250 153 V C 1.613 177.622 176.094 -0.142 0.000 1.060 153 V CA 1.785 63.878 62.300 -0.345 0.000 1.042 153 V CB -0.372 31.214 31.823 -0.396 0.000 0.650 153 V HN 0.416 nan 8.190 nan 0.000 0.450 154 N N -0.300 118.371 118.700 -0.049 0.000 2.467 154 N HA -0.066 4.673 4.740 -0.002 0.000 0.184 154 N C 1.704 177.113 175.510 -0.168 0.000 1.106 154 N CA 0.516 53.539 53.050 -0.045 0.000 0.892 154 N CB -0.040 38.502 38.487 0.092 0.000 0.969 154 N HN 0.528 nan 8.380 nan 0.000 0.454 155 K N 0.860 121.169 120.400 -0.152 0.000 2.228 155 K HA -0.013 4.306 4.320 -0.002 0.000 0.202 155 K C 0.108 176.599 176.600 -0.182 0.000 1.051 155 K CA 0.924 57.107 56.287 -0.174 0.000 0.960 155 K CB 0.286 32.709 32.500 -0.128 0.000 0.743 155 K HN 0.129 nan 8.250 nan 0.000 0.458 156 T N 0.484 114.945 114.554 -0.155 0.000 3.504 156 T HA 0.339 4.688 4.350 -0.002 0.000 0.286 156 T C -2.714 171.912 174.700 -0.124 0.000 1.530 156 T CA -1.864 60.154 62.100 -0.136 0.000 1.652 156 T CB 1.041 69.850 68.868 -0.099 0.000 0.895 156 T HN -0.065 nan 8.240 nan 0.000 0.674 157 P HA 0.531 nan 4.420 nan 0.000 0.272 157 P C 0.234 177.480 177.300 -0.091 0.000 1.223 157 P CA 0.286 63.308 63.100 -0.129 0.000 0.784 157 P CB 1.144 32.735 31.700 -0.181 0.000 0.923 158 G N 0.259 109.030 108.800 -0.049 0.000 2.667 158 G HA2 0.190 4.149 3.960 -0.002 0.000 0.294 158 G HA3 0.190 4.149 3.960 -0.002 0.000 0.294 158 G C -1.078 173.831 174.900 0.014 0.000 1.467 158 G CA -0.460 44.626 45.100 -0.024 0.000 0.852 158 G HN 0.460 nan 8.290 nan 0.000 0.521 159 E N 0.107 120.323 120.200 0.027 0.000 2.652 159 E HA 0.268 4.617 4.350 -0.002 0.000 0.255 159 E C 1.497 178.144 176.600 0.079 0.000 0.952 159 E CA 1.995 58.433 56.400 0.062 0.000 0.947 159 E CB 0.417 30.153 29.700 0.060 0.000 0.912 159 E HN 1.848 nan 8.360 nan 0.000 0.489 160 G N 3.915 112.779 108.800 0.107 0.000 2.225 160 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.254 160 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.254 160 G C 0.285 175.312 174.900 0.212 0.000 0.988 160 G CA 0.578 45.760 45.100 0.137 0.000 0.625 160 G HN 0.730 nan 8.290 nan 0.000 0.527 161 N N -0.936 117.868 118.700 0.173 0.000 2.476 161 N HA 0.519 5.257 4.740 -0.002 0.000 0.276 161 N C 0.724 176.333 175.510 0.164 0.000 1.204 161 N CA -0.731 52.450 53.050 0.217 0.000 0.974 161 N CB 0.362 38.915 38.487 0.110 0.000 1.204 161 N HN 0.098 nan 8.380 nan 0.000 0.543 162 Y N 0.063 120.282 120.300 -0.135 0.000 2.352 162 Y HA 0.109 4.658 4.550 -0.002 0.000 0.292 162 Y C 2.089 177.894 175.900 -0.159 0.000 1.136 162 Y CA 1.830 59.680 58.100 -0.416 0.000 1.227 162 Y CB -0.598 37.421 38.460 -0.734 0.000 0.991 162 Y HN 0.739 nan 8.280 nan 0.000 0.545 163 G N -0.091 108.636 108.800 -0.122 0.000 2.421 163 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.216 163 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.216 163 G C 1.743 176.551 174.900 -0.153 0.000 1.171 163 G CA 1.029 46.044 45.100 -0.143 0.000 0.775 163 G HN 0.337 nan 8.290 nan 0.000 0.543 164 R N 0.414 120.854 120.500 -0.101 0.000 2.075 164 R HA 0.009 4.348 4.340 -0.002 0.000 0.232 164 R C 2.492 178.755 176.300 -0.062 0.000 1.126 164 R CA 2.000 58.060 56.100 -0.067 0.000 0.963 164 R CB -0.818 29.470 30.300 -0.020 0.000 0.858 164 R HN 0.460 nan 8.270 nan 0.000 0.435 165 Q N -0.761 118.984 119.800 -0.092 0.000 2.170 165 Q HA -0.123 4.216 4.340 -0.002 0.000 0.203 165 Q C 1.342 177.271 176.000 -0.118 0.000 0.976 165 Q CA 1.948 57.714 55.803 -0.062 0.000 0.858 165 Q CB -0.000 28.753 28.738 0.025 0.000 0.907 165 Q HN 0.411 nan 8.270 nan 0.000 0.433 166 T N 0.978 115.321 114.554 -0.352 0.000 2.746 166 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 166 T C 1.728 176.522 174.700 0.156 0.000 1.039 166 T CA 1.088 63.041 62.100 -0.245 0.000 1.142 166 T CB -0.156 68.531 68.868 -0.300 0.000 0.866 166 T HN 0.247 nan 8.240 nan 0.000 0.444 167 L N 0.624 121.949 121.223 0.170 0.000 2.012 167 L HA -0.153 4.186 4.340 -0.002 0.000 0.210 167 L C 2.920 179.984 176.870 0.324 0.000 1.073 167 L CA 1.359 56.373 54.840 0.290 0.000 0.748 167 L CB -0.994 41.118 42.059 0.089 0.000 0.891 167 L HN 0.288 nan 8.230 nan 0.000 0.431 168 T N -2.295 112.405 114.554 0.244 0.000 2.708 168 T HA -0.285 4.064 4.350 -0.002 0.000 0.266 168 T C 1.766 176.803 174.700 0.562 0.000 1.037 168 T CA 1.766 64.082 62.100 0.360 0.000 1.146 168 T CB -0.418 68.514 68.868 0.106 0.000 0.865 168 T HN 0.507 nan 8.240 nan 0.000 0.435 169 H N 1.033 120.280 119.070 0.295 0.000 2.321 169 H HA -0.073 4.482 4.556 -0.002 0.000 0.300 169 H C 2.300 177.784 175.328 0.261 0.000 1.087 169 H CA 1.509 57.732 56.048 0.291 0.000 1.319 169 H CB 0.142 30.025 29.762 0.201 0.000 1.379 169 H HN 0.131 nan 8.280 nan 0.000 0.501 170 E N 0.568 121.075 120.200 0.511 0.000 2.110 170 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 170 E C 2.482 179.227 176.600 0.243 0.000 0.988 170 E CA 1.050 57.675 56.400 0.376 0.000 0.804 170 E CB -0.144 29.719 29.700 0.271 0.000 0.745 170 E HN 0.641 nan 8.360 nan 0.000 0.458 171 I N 0.757 121.468 120.570 0.235 0.000 2.252 171 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 171 I C 2.492 178.460 176.117 -0.247 0.000 1.102 171 I CA 1.247 62.560 61.300 0.021 0.000 1.385 171 I CB -0.581 37.452 38.000 0.054 0.000 1.064 171 I HN 0.107 nan 8.210 nan 0.000 0.414 172 G N -0.200 108.452 108.800 -0.247 0.000 2.469 172 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.219 172 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.219 172 G C 1.525 176.254 174.900 -0.285 0.000 1.150 172 G CA 1.264 45.985 45.100 -0.631 0.000 0.763 172 G HN 0.374 nan 8.290 nan 0.000 0.561 173 H N 1.045 119.997 119.070 -0.197 0.000 2.321 173 H HA -0.114 4.441 4.556 -0.002 0.000 0.300 173 H C 2.910 178.164 175.328 -0.123 0.000 1.087 173 H CA 2.369 58.312 56.048 -0.175 0.000 1.319 173 H CB -0.486 29.224 29.762 -0.088 0.000 1.379 173 H HN 0.389 nan 8.280 nan 0.000 0.501 174 T N -1.652 112.869 114.554 -0.055 0.000 2.929 174 T HA -0.120 4.229 4.350 -0.002 0.000 0.271 174 T C 2.006 176.692 174.700 -0.024 0.000 1.085 174 T CA 1.345 63.417 62.100 -0.046 0.000 1.125 174 T CB -0.471 68.441 68.868 0.073 0.000 0.874 174 T HN 0.314 nan 8.240 nan 0.000 0.494 175 L N 0.283 121.471 121.223 -0.058 0.000 2.554 175 L HA 0.364 4.703 4.340 -0.002 0.000 0.226 175 L C 2.103 178.954 176.870 -0.031 0.000 1.137 175 L CA 0.626 55.509 54.840 0.072 0.000 0.863 175 L CB -0.181 41.833 42.059 -0.076 0.000 0.985 175 L HN 0.642 nan 8.230 nan 0.000 0.451 176 G N -0.449 108.217 108.800 -0.223 0.000 2.205 176 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.180 176 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.180 176 G C 0.095 174.865 174.900 -0.217 0.000 1.004 176 G CA -0.659 44.288 45.100 -0.255 0.000 0.670 176 G HN 0.083 nan 8.290 nan 0.000 0.496 177 L N 2.226 123.329 121.223 -0.200 0.000 2.305 177 L HA 0.533 4.872 4.340 -0.002 0.000 0.281 177 L C 0.696 177.506 176.870 -0.099 0.000 1.085 177 L CA -0.340 54.421 54.840 -0.131 0.000 0.813 177 L CB 1.358 43.356 42.059 -0.103 0.000 1.157 177 L HN 0.153 nan 8.230 nan 0.000 0.436 178 S N 0.725 116.376 115.700 -0.082 0.000 2.669 178 S HA 0.337 4.806 4.470 -0.002 0.000 0.270 178 S C -0.296 174.184 174.600 -0.201 0.000 1.225 178 S CA -0.698 57.461 58.200 -0.068 0.000 0.991 178 S CB 0.738 63.938 63.200 0.001 0.000 0.987 178 S HN 0.468 nan 8.310 nan 0.000 0.552 179 H N 1.188 120.238 119.070 -0.033 0.000 2.690 179 H HA 0.158 4.713 4.556 -0.002 0.000 0.365 179 H C -1.590 173.678 175.328 -0.100 0.000 1.142 179 H CA -1.364 54.557 56.048 -0.211 0.000 1.417 179 H CB -0.003 29.503 29.762 -0.427 0.000 1.446 179 H HN 0.376 nan 8.280 nan 0.000 0.599 180 P HA -0.127 nan 4.420 nan 0.000 0.219 180 P C 0.139 177.559 177.300 0.200 0.000 1.144 180 P CA 1.615 64.820 63.100 0.176 0.000 0.806 180 P CB 0.419 32.213 31.700 0.157 0.000 0.771 181 G N -2.450 106.412 108.800 0.104 0.000 2.649 181 G HA2 0.347 4.306 3.960 -0.002 0.000 0.290 181 G HA3 0.347 4.306 3.960 -0.002 0.000 0.290 181 G C -1.738 173.231 174.900 0.115 0.000 1.426 181 G CA -0.461 44.713 45.100 0.122 0.000 0.794 181 G HN -0.294 nan 8.290 nan 0.000 0.483 190 P HA 0.666 nan 4.420 nan 0.000 0.277 190 P C 0.321 177.665 177.300 0.074 0.000 1.240 190 P CA 0.106 63.293 63.100 0.145 0.000 0.798 190 P CB 1.491 33.382 31.700 0.318 0.000 0.979 191 T N -2.685 111.689 114.554 -0.300 0.000 2.696 191 T HA 0.202 4.551 4.350 -0.002 0.000 0.291 191 T C 0.467 174.330 174.700 -1.396 0.000 1.095 191 T CA -0.570 60.987 62.100 -0.906 0.000 1.026 191 T CB 0.239 68.847 68.868 -0.435 0.000 1.390 191 T HN 0.314 nan 8.240 nan 0.000 0.513 192 Y N 0.439 119.698 120.300 -1.735 0.000 2.384 192 Y HA -0.087 4.462 4.550 -0.002 0.000 0.289 192 Y C 2.980 178.497 175.900 -0.639 0.000 1.152 192 Y CA 1.834 59.099 58.100 -1.391 0.000 1.258 192 Y CB -0.098 37.875 38.460 -0.812 0.000 0.979 192 Y HN 0.515 nan 8.280 nan 0.000 0.549 193 R N 0.629 120.839 120.500 -0.483 0.000 2.152 193 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 193 R C 1.185 177.271 176.300 -0.356 0.000 1.117 193 R CA 1.917 57.801 56.100 -0.360 0.000 0.981 193 R CB -1.010 29.164 30.300 -0.210 0.000 0.870 193 R HN 0.609 nan 8.270 nan 0.000 0.451 194 D N -0.038 120.167 120.400 -0.324 0.000 2.340 194 D HA 0.211 4.850 4.640 -0.002 0.000 0.220 194 D C 0.436 176.642 176.300 -0.156 0.000 1.039 194 D CA 0.636 54.531 54.000 -0.174 0.000 0.866 194 D CB 0.066 40.837 40.800 -0.047 0.000 0.913 194 D HN 0.522 nan 8.370 nan 0.000 0.523 195 A N 0.529 123.156 122.820 -0.323 0.000 2.445 195 A HA 0.135 4.454 4.320 -0.002 0.000 0.242 195 A C 1.580 178.993 177.584 -0.286 0.000 1.075 195 A CA -0.283 51.581 52.037 -0.288 0.000 0.777 195 A CB 0.881 19.545 19.000 -0.560 0.000 1.013 195 A HN 0.003 nan 8.150 nan 0.000 0.493 196 V N 1.081 120.888 119.914 -0.179 0.000 2.591 196 V HA 0.002 4.121 4.120 -0.002 0.000 0.249 196 V C 0.484 176.419 176.094 -0.265 0.000 1.053 196 V CA 2.089 64.322 62.300 -0.113 0.000 1.068 196 V CB -1.360 30.509 31.823 0.078 0.000 0.689 196 V HN 0.867 nan 8.190 nan 0.000 0.462 197 Y N -3.747 116.241 120.300 -0.520 0.000 2.609 197 Y HA 0.795 5.344 4.550 -0.002 0.000 0.342 197 Y C 0.814 176.454 175.900 -0.434 0.000 1.058 197 Y CA -1.013 56.638 58.100 -0.748 0.000 1.055 197 Y CB 1.029 38.633 38.460 -1.426 0.000 1.292 197 Y HN -0.179 nan 8.280 nan 0.000 0.476 198 A N 0.661 123.292 122.820 -0.316 0.000 1.902 198 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 198 A C 1.204 178.685 177.584 -0.171 0.000 1.181 198 A CA 1.901 53.819 52.037 -0.198 0.000 0.623 198 A CB -0.784 18.139 19.000 -0.128 0.000 0.818 198 A HN 0.840 nan 8.150 nan 0.000 0.443 199 E N 0.696 120.741 120.200 -0.258 0.000 2.382 199 E HA 0.044 4.393 4.350 -0.002 0.000 0.190 199 E C -0.224 176.205 176.600 -0.285 0.000 1.125 199 E CA 0.116 56.201 56.400 -0.526 0.000 0.929 199 E CB -0.197 29.027 29.700 -0.793 0.000 1.053 199 E HN 0.444 nan 8.360 nan 0.000 0.475 200 D N 1.564 121.685 120.400 -0.465 0.000 2.608 200 D HA 0.015 4.654 4.640 -0.002 0.000 0.224 200 D C -0.599 175.866 176.300 0.274 0.000 1.123 200 D CA -0.018 53.823 54.000 -0.265 0.000 1.030 200 D CB -0.351 40.129 40.800 -0.533 0.000 1.093 200 D HN 0.113 nan 8.370 nan 0.000 0.497 201 T N -1.545 113.200 114.554 0.317 0.000 2.816 201 T HA 0.358 4.707 4.350 -0.002 0.000 0.299 201 T C 0.758 175.655 174.700 0.328 0.000 1.230 201 T CA -1.137 61.163 62.100 0.334 0.000 1.007 201 T CB 1.008 70.013 68.868 0.229 0.000 1.289 201 T HN 0.257 nan 8.240 nan 0.000 0.508 202 R N 0.539 121.196 120.500 0.260 0.000 2.391 202 R HA 0.493 4.832 4.340 -0.002 0.000 0.225 202 R C 1.338 177.811 176.300 0.288 0.000 1.079 202 R CA 0.349 56.622 56.100 0.288 0.000 1.147 202 R CB -0.640 29.859 30.300 0.332 0.000 1.103 202 R HN 0.587 nan 8.270 nan 0.000 0.499 203 A N 0.258 123.186 122.820 0.180 0.000 2.030 203 A HA 0.081 4.400 4.320 -0.002 0.000 0.215 203 A C 0.932 178.463 177.584 -0.088 0.000 1.164 203 A CA 0.263 52.327 52.037 0.045 0.000 0.697 203 A CB -0.177 18.595 19.000 -0.380 0.000 0.827 203 A HN 0.444 nan 8.150 nan 0.000 0.457 204 Y N -1.154 119.296 120.300 0.250 0.000 2.535 204 Y HA 0.350 4.899 4.550 -0.002 0.000 0.266 204 Y C 1.028 177.094 175.900 0.277 0.000 1.088 204 Y CA 0.638 58.932 58.100 0.324 0.000 1.285 204 Y CB 0.527 39.173 38.460 0.309 0.000 1.166 204 Y HN 0.218 nan 8.280 nan 0.000 0.525 205 S N -0.334 115.601 115.700 0.392 0.000 2.543 205 S HA 0.313 4.782 4.470 -0.002 0.000 0.271 205 S C 0.356 175.111 174.600 0.258 0.000 1.148 205 S CA -0.486 57.889 58.200 0.293 0.000 0.914 205 S CB 1.248 64.622 63.200 0.291 0.000 1.096 205 S HN 0.137 nan 8.310 nan 0.000 0.471 206 V N 3.334 123.381 119.914 0.221 0.000 3.141 206 V HA 0.087 4.206 4.120 -0.002 0.000 0.265 206 V C 1.581 177.847 176.094 0.287 0.000 1.126 206 V CA 0.836 63.295 62.300 0.265 0.000 1.141 206 V CB -0.721 31.230 31.823 0.213 0.000 0.743 206 V HN 0.815 nan 8.190 nan 0.000 0.492 207 M N 0.777 120.459 119.600 0.136 0.000 2.562 207 M HA 0.207 4.686 4.480 -0.002 0.000 0.257 207 M C 1.268 177.597 176.300 0.048 0.000 1.099 207 M CA 0.616 55.865 55.300 -0.084 0.000 1.099 207 M CB -0.831 31.697 32.600 -0.120 0.000 1.427 207 M HN 0.519 nan 8.290 nan 0.000 0.489 208 S N -0.290 115.475 115.700 0.108 0.000 2.565 208 S HA 0.149 4.618 4.470 -0.002 0.000 0.276 208 S C 0.770 175.351 174.600 -0.031 0.000 1.326 208 S CA -0.351 57.827 58.200 -0.036 0.000 1.045 208 S CB 0.618 63.878 63.200 0.099 0.000 0.918 208 S HN 0.394 nan 8.310 nan 0.000 0.505 209 Y N 1.700 121.692 120.300 -0.513 0.000 2.523 209 Y HA 0.139 4.688 4.550 -0.002 0.000 0.279 209 Y C 0.245 175.804 175.900 -0.569 0.000 1.139 209 Y CA -0.768 56.888 58.100 -0.741 0.000 1.296 209 Y CB 0.321 37.925 38.460 -1.426 0.000 1.045 209 Y HN 0.599 nan 8.280 nan 0.000 0.538 210 W N 0.812 122.279 121.300 0.278 0.000 2.512 210 W HA 0.393 5.052 4.660 -0.002 0.000 0.335 210 W C 0.353 176.936 176.519 0.106 0.000 1.088 210 W CA -1.275 56.176 57.345 0.176 0.000 1.236 210 W CB 0.800 30.383 29.460 0.206 0.000 1.307 210 W HN -0.287 nan 8.180 nan 0.000 0.567 211 S N 1.154 117.025 115.700 0.285 0.000 2.603 211 S HA -0.020 4.449 4.470 -0.002 0.000 0.268 211 S C 1.273 175.845 174.600 -0.047 0.000 1.317 211 S CA -0.229 58.024 58.200 0.088 0.000 1.012 211 S CB 1.193 64.403 63.200 0.016 0.000 0.926 211 S HN 0.658 nan 8.310 nan 0.000 0.539 212 E N 2.158 122.237 120.200 -0.201 0.000 2.267 212 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 212 E C 1.640 178.038 176.600 -0.337 0.000 0.998 212 E CA 1.613 57.789 56.400 -0.373 0.000 0.830 212 E CB -0.584 28.519 29.700 -0.995 0.000 0.751 212 E HN 0.962 nan 8.360 nan 0.000 0.491 213 K N 1.165 121.392 120.400 -0.288 0.000 2.211 213 K HA -0.122 4.197 4.320 -0.002 0.000 0.204 213 K C 1.748 178.202 176.600 -0.244 0.000 1.047 213 K CA 1.419 57.566 56.287 -0.233 0.000 0.935 213 K CB -0.217 32.179 32.500 -0.174 0.000 0.728 213 K HN -0.035 nan 8.250 nan 0.000 0.452 214 N N 0.763 119.263 118.700 -0.333 0.000 2.223 214 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 214 N C 1.138 176.351 175.510 -0.496 0.000 1.016 214 N CA 1.954 54.651 53.050 -0.589 0.000 0.863 214 N CB -0.124 37.666 38.487 -1.163 0.000 0.983 214 N HN 0.589 nan 8.380 nan 0.000 0.429 215 T N -3.635 110.749 114.554 -0.283 0.000 3.105 215 T HA 0.424 4.773 4.350 -0.002 0.000 0.253 215 T C 1.289 175.965 174.700 -0.040 0.000 1.047 215 T CA 0.395 62.439 62.100 -0.094 0.000 0.944 215 T CB 0.784 69.724 68.868 0.120 0.000 1.016 215 T HN 0.262 nan 8.240 nan 0.000 0.544 216 G N 0.872 109.618 108.800 -0.091 0.000 2.213 216 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.236 216 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.236 216 G C -0.027 174.865 174.900 -0.014 0.000 0.991 216 G CA -0.316 44.766 45.100 -0.030 0.000 0.629 216 G HN 0.597 nan 8.290 nan 0.000 0.517 217 Q N -0.253 119.495 119.800 -0.087 0.000 2.454 217 Q HA 0.599 4.938 4.340 -0.002 0.000 0.247 217 Q C 0.121 175.969 176.000 -0.253 0.000 1.028 217 Q CA 0.145 55.866 55.803 -0.136 0.000 0.910 217 Q CB 1.775 30.320 28.738 -0.322 0.000 1.276 217 Q HN 0.355 nan 8.270 nan 0.000 0.489 218 V N 2.912 122.750 119.914 -0.125 0.000 2.482 218 V HA 0.246 4.365 4.120 -0.002 0.000 0.295 218 V C -0.688 175.488 176.094 0.136 0.000 1.026 218 V CA -0.355 61.892 62.300 -0.089 0.000 0.856 218 V CB 0.971 32.777 31.823 -0.027 0.000 1.001 218 V HN 0.723 nan 8.190 nan 0.000 0.424 219 F N 1.719 121.607 119.950 -0.104 0.000 2.553 219 F HA 0.371 4.897 4.527 -0.002 0.000 0.282 219 F C 1.228 176.961 175.800 -0.111 0.000 1.089 219 F CA 0.502 58.428 58.000 -0.123 0.000 1.411 219 F CB 0.325 39.237 39.000 -0.147 0.000 1.125 219 F HN 0.547 nan 8.300 nan 0.000 0.610 220 T N -0.547 114.059 114.554 0.086 0.000 2.645 220 T HA 0.481 4.830 4.350 -0.002 0.000 0.300 220 T C -1.432 173.263 174.700 -0.008 0.000 1.210 220 T CA -0.708 61.406 62.100 0.023 0.000 1.034 220 T CB 1.782 70.655 68.868 0.008 0.000 1.537 220 T HN 0.072 nan 8.240 nan 0.000 0.492 221 K N -0.012 120.383 120.400 -0.008 0.000 2.346 221 K HA 0.675 4.994 4.320 -0.002 0.000 0.238 221 K C -0.114 176.479 176.600 -0.011 0.000 1.039 221 K CA -0.798 55.480 56.287 -0.014 0.000 0.861 221 K CB 1.001 33.496 32.500 -0.009 0.000 1.278 221 K HN 0.504 nan 8.250 nan 0.000 0.460 222 T N -0.694 113.853 114.554 -0.011 0.000 2.939 222 T HA 0.193 4.542 4.350 -0.002 0.000 0.319 222 T C 1.174 175.875 174.700 0.002 0.000 1.082 222 T CA 1.945 64.042 62.100 -0.006 0.000 1.133 222 T CB -0.669 68.195 68.868 -0.007 0.000 1.019 222 T HN 0.981 nan 8.240 nan 0.000 0.548 223 G N 3.342 112.147 108.800 0.009 0.000 2.179 223 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.260 223 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.260 223 G C -0.107 174.806 174.900 0.022 0.000 0.977 223 G CA 0.563 45.671 45.100 0.014 0.000 0.641 223 G HN 0.797 nan 8.290 nan 0.000 0.533 224 E N -0.422 119.793 120.200 0.024 0.000 2.293 224 E HA 0.566 4.915 4.350 -0.002 0.000 0.270 224 E C 0.111 176.738 176.600 0.044 0.000 0.879 224 E CA -0.482 55.939 56.400 0.034 0.000 0.756 224 E CB 1.945 31.659 29.700 0.023 0.000 1.208 224 E HN 0.403 nan 8.360 nan 0.000 0.428 225 G N 0.601 109.454 108.800 0.089 0.000 2.356 225 G HA2 0.617 4.576 3.960 -0.002 0.000 0.322 225 G HA3 0.617 4.576 3.960 -0.002 0.000 0.322 225 G C -1.018 173.912 174.900 0.049 0.000 1.125 225 G CA -0.487 44.703 45.100 0.151 0.000 0.885 225 G HN 0.449 nan 8.290 nan 0.000 0.467 226 A N 1.878 124.545 122.820 -0.255 0.000 2.442 226 A HA 0.732 5.051 4.320 -0.002 0.000 0.284 226 A C -1.740 175.565 177.584 -0.463 0.000 1.058 226 A CA -0.569 51.365 52.037 -0.171 0.000 0.738 226 A CB 0.865 19.827 19.000 -0.063 0.000 1.242 226 A HN 0.675 nan 8.150 nan 0.000 0.421 227 Y N 0.908 121.296 120.300 0.147 0.000 2.433 227 Y HA 0.591 5.140 4.550 -0.002 0.000 0.337 227 Y C 0.577 176.532 175.900 0.091 0.000 1.026 227 Y CA -0.520 57.686 58.100 0.177 0.000 1.037 227 Y CB 2.155 40.765 38.460 0.251 0.000 1.245 227 Y HN 0.950 nan 8.280 nan 0.000 0.443 228 A N 1.462 124.388 122.820 0.177 0.000 2.548 228 A HA 0.230 4.548 4.320 -0.002 0.000 0.247 228 A C 0.771 178.376 177.584 0.036 0.000 1.067 228 A CA 0.375 52.444 52.037 0.055 0.000 0.757 228 A CB 0.093 19.108 19.000 0.025 0.000 0.996 228 A HN 0.878 nan 8.150 nan 0.000 0.504 229 S N 1.213 116.889 115.700 -0.039 0.000 2.496 229 S HA 0.303 4.772 4.470 -0.002 0.000 0.224 229 S C 0.954 175.353 174.600 -0.335 0.000 0.996 229 S CA 0.746 58.892 58.200 -0.090 0.000 0.927 229 S CB -0.053 63.153 63.200 0.010 0.000 0.774 229 S HN 1.119 nan 8.310 nan 0.000 0.524 230 A N 1.478 123.936 122.820 -0.603 0.000 2.387 230 A HA 0.740 5.059 4.320 -0.002 0.000 0.303 230 A C -2.990 174.209 177.584 -0.641 0.000 1.145 230 A CA -2.224 49.259 52.037 -0.923 0.000 0.801 230 A CB 0.255 18.034 19.000 -2.034 0.000 1.342 230 A HN -0.019 nan 8.150 nan 0.000 0.440 231 P HA 0.139 nan 4.420 nan 0.000 0.261 231 P C -0.517 176.624 177.300 -0.265 0.000 1.173 231 P CA 0.641 63.361 63.100 -0.634 0.000 0.760 231 P CB 0.229 31.371 31.700 -0.931 0.000 0.783 232 L N 2.983 124.154 121.223 -0.086 0.000 2.657 232 L HA 0.227 4.566 4.340 -0.002 0.000 0.240 232 L C 1.960 178.882 176.870 0.087 0.000 1.151 232 L CA -0.813 54.049 54.840 0.037 0.000 0.831 232 L CB -0.119 42.013 42.059 0.120 0.000 1.539 232 L HN 0.270 nan 8.230 nan 0.000 0.511 233 L N 0.613 121.910 121.223 0.125 0.000 1.978 233 L HA -0.277 4.062 4.340 -0.002 0.000 0.218 233 L C 1.854 178.822 176.870 0.163 0.000 1.075 233 L CA 2.146 57.054 54.840 0.114 0.000 0.767 233 L CB -0.624 41.471 42.059 0.060 0.000 0.890 233 L HN 0.609 nan 8.230 nan 0.000 0.434 234 D N -0.736 119.808 120.400 0.240 0.000 2.224 234 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 234 D C 1.829 178.236 176.300 0.180 0.000 0.965 234 D CA 1.087 55.219 54.000 0.219 0.000 0.852 234 D CB -0.291 40.681 40.800 0.287 0.000 0.947 234 D HN 0.467 nan 8.370 nan 0.000 0.494 235 D N 0.597 121.110 120.400 0.188 0.000 2.097 235 D HA -0.089 4.550 4.640 -0.002 0.000 0.195 235 D C 2.334 178.767 176.300 0.223 0.000 0.989 235 D CA 0.482 54.622 54.000 0.233 0.000 0.827 235 D CB -0.114 40.797 40.800 0.185 0.000 0.966 235 D HN 0.269 nan 8.370 nan 0.000 0.456 236 I N 1.558 122.194 120.570 0.111 0.000 2.127 236 I HA -0.282 3.887 4.170 -0.002 0.000 0.241 236 I C 2.636 178.774 176.117 0.036 0.000 1.075 236 I CA 1.182 62.512 61.300 0.049 0.000 1.334 236 I CB -0.313 37.702 38.000 0.025 0.000 1.040 236 I HN -0.081 nan 8.210 nan 0.000 0.405 237 A N 0.773 123.630 122.820 0.062 0.000 1.883 237 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 237 A C 2.544 180.148 177.584 0.034 0.000 1.186 237 A CA 2.151 54.214 52.037 0.044 0.000 0.624 237 A CB -0.947 18.093 19.000 0.066 0.000 0.822 237 A HN 0.461 nan 8.150 nan 0.000 0.444 238 A N -0.994 121.866 122.820 0.066 0.000 1.877 238 A HA -0.025 4.294 4.320 -0.002 0.000 0.216 238 A C 2.333 179.932 177.584 0.026 0.000 1.186 238 A CA 1.811 53.872 52.037 0.041 0.000 0.620 238 A CB -1.098 17.944 19.000 0.069 0.000 0.822 238 A HN 0.733 nan 8.150 nan 0.000 0.443 239 V N 0.035 120.020 119.914 0.118 0.000 2.548 239 V HA -0.237 3.882 4.120 -0.002 0.000 0.249 239 V C 2.384 178.527 176.094 0.081 0.000 1.055 239 V CA 2.369 64.754 62.300 0.143 0.000 1.065 239 V CB -0.583 31.459 31.823 0.366 0.000 0.681 239 V HN 0.713 nan 8.190 nan 0.000 0.462 240 Q N -0.512 119.297 119.800 0.016 0.000 2.230 240 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 240 Q C 2.241 178.215 176.000 -0.042 0.000 0.963 240 Q CA 1.329 57.109 55.803 -0.038 0.000 0.866 240 Q CB -0.165 28.489 28.738 -0.140 0.000 0.931 240 Q HN 0.573 nan 8.270 nan 0.000 0.452 241 K N 1.105 121.472 120.400 -0.056 0.000 2.097 241 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 241 K C 1.901 178.416 176.600 -0.141 0.000 1.050 241 K CA 0.808 57.051 56.287 -0.073 0.000 0.938 241 K CB 0.075 32.535 32.500 -0.067 0.000 0.718 241 K HN 0.173 nan 8.250 nan 0.000 0.442 242 L N -0.558 120.515 121.223 -0.250 0.000 2.044 242 L HA -0.134 4.205 4.340 -0.002 0.000 0.205 242 L C 1.424 177.935 176.870 -0.599 0.000 1.075 242 L CA 1.185 55.691 54.840 -0.556 0.000 0.747 242 L CB -0.146 41.328 42.059 -0.976 0.000 0.903 242 L HN 0.209 nan 8.230 nan 0.000 0.435 243 Y N -0.795 119.506 120.300 0.002 0.000 2.500 243 Y HA 0.469 5.018 4.550 -0.002 0.000 0.246 243 Y C 0.959 176.858 175.900 -0.003 0.000 1.146 243 Y CA -0.163 57.939 58.100 0.004 0.000 1.230 243 Y CB 0.327 38.788 38.460 0.002 0.000 1.214 243 Y HN 0.131 nan 8.280 nan 0.000 0.526 244 G N 0.975 109.828 108.800 0.088 0.000 2.721 244 G HA2 0.154 4.113 3.960 -0.002 0.000 0.686 244 G HA3 0.154 4.113 3.960 -0.002 0.000 0.686 244 G C -0.287 174.627 174.900 0.024 0.000 1.236 244 G CA -0.867 44.267 45.100 0.057 0.000 0.786 244 G HN 0.561 nan 8.290 nan 0.000 0.616 245 A N 1.273 124.088 122.820 -0.008 0.000 2.425 245 A HA 0.576 4.895 4.320 -0.002 0.000 0.249 245 A C 0.768 178.394 177.584 0.070 0.000 1.084 245 A CA 0.330 52.306 52.037 -0.102 0.000 0.781 245 A CB 0.521 19.520 19.000 -0.001 0.000 1.019 245 A HN 1.514 nan 8.150 nan 0.000 0.490 246 N N 2.682 121.420 118.700 0.064 0.000 2.558 246 N HA 0.212 4.951 4.740 -0.002 0.000 0.233 246 N C 0.343 176.166 175.510 0.522 0.000 1.038 246 N CA -0.211 52.984 53.050 0.242 0.000 0.934 246 N CB 0.167 38.772 38.487 0.198 0.000 1.175 246 N HN 0.596 nan 8.380 nan 0.000 0.512 247 L N 1.854 123.314 121.223 0.395 0.000 2.552 247 L HA 0.061 4.400 4.340 -0.002 0.000 0.227 247 L C 1.477 178.469 176.870 0.204 0.000 1.146 247 L CA 0.567 55.608 54.840 0.335 0.000 0.858 247 L CB 0.028 42.222 42.059 0.225 0.000 0.969 247 L HN 0.490 nan 8.230 nan 0.000 0.451 248 E N -0.487 119.833 120.200 0.199 0.000 2.371 248 E HA -0.070 4.279 4.350 -0.002 0.000 0.194 248 E C 1.076 177.756 176.600 0.132 0.000 1.012 248 E CA 0.393 56.873 56.400 0.133 0.000 0.860 248 E CB 0.186 29.954 29.700 0.113 0.000 0.811 248 E HN 0.305 nan 8.360 nan 0.000 0.502 249 T N -0.263 114.412 114.554 0.203 0.000 2.832 249 T HA 0.099 4.448 4.350 -0.002 0.000 0.296 249 T C 0.179 174.935 174.700 0.092 0.000 0.968 249 T CA -0.402 61.806 62.100 0.180 0.000 1.107 249 T CB 0.555 69.598 68.868 0.293 0.000 0.916 249 T HN 0.127 nan 8.240 nan 0.000 0.517 250 R N 1.956 122.489 120.500 0.055 0.000 3.322 250 R HA -0.206 4.132 4.340 -0.002 0.000 0.253 250 R C 1.157 177.437 176.300 -0.034 0.000 0.987 250 R CA 0.473 56.571 56.100 -0.005 0.000 0.666 250 R CB -1.941 28.361 30.300 0.002 0.000 1.072 250 R HN 0.840 nan 8.270 nan 0.000 0.447 251 A N 0.348 123.158 122.820 -0.017 0.000 2.206 251 A HA -0.062 4.257 4.320 -0.002 0.000 0.211 251 A C 0.917 178.481 177.584 -0.034 0.000 1.158 251 A CA 0.970 52.989 52.037 -0.029 0.000 0.761 251 A CB -0.040 18.959 19.000 -0.001 0.000 0.801 251 A HN 0.591 nan 8.150 nan 0.000 0.473 252 D N -0.355 120.022 120.400 -0.037 0.000 2.511 252 D HA 0.215 4.853 4.640 -0.002 0.000 0.276 252 D C -0.944 175.321 176.300 -0.057 0.000 1.220 252 D CA -0.846 53.129 54.000 -0.041 0.000 1.077 252 D CB -0.224 40.552 40.800 -0.040 0.000 1.126 252 D HN -0.056 nan 8.370 nan 0.000 0.583 253 D N -0.752 119.613 120.400 -0.058 0.000 2.425 253 D HA 0.306 4.945 4.640 -0.002 0.000 0.247 253 D C -0.373 175.858 176.300 -0.115 0.000 1.147 253 D CA 0.470 54.428 54.000 -0.069 0.000 0.879 253 D CB 0.573 41.338 40.800 -0.058 0.000 1.179 253 D HN 0.220 nan 8.370 nan 0.000 0.456 254 T N 0.896 115.364 114.554 -0.144 0.000 2.916 254 T HA 0.419 4.768 4.350 -0.002 0.000 0.298 254 T C -0.294 174.204 174.700 -0.336 0.000 1.031 254 T CA -0.706 61.214 62.100 -0.300 0.000 0.993 254 T CB 1.672 70.285 68.868 -0.425 0.000 1.045 254 T HN -0.031 nan 8.240 nan 0.000 0.454 255 V N 3.499 123.168 119.914 -0.408 0.000 2.435 255 V HA 0.506 4.625 4.120 -0.002 0.000 0.290 255 V C -1.174 174.613 176.094 -0.511 0.000 1.030 255 V CA -0.809 61.306 62.300 -0.308 0.000 0.881 255 V CB 0.726 32.432 31.823 -0.194 0.000 0.983 255 V HN 0.801 nan 8.190 nan 0.000 0.445 256 Y N 2.518 122.682 120.300 -0.227 0.000 2.409 256 Y HA 0.819 5.367 4.550 -0.002 0.000 0.339 256 Y C 0.921 176.743 175.900 -0.131 0.000 1.033 256 Y CA 0.662 58.605 58.100 -0.263 0.000 1.094 256 Y CB 2.001 40.231 38.460 -0.384 0.000 1.210 256 Y HN 0.951 nan 8.280 nan 0.000 0.456 257 G N 1.331 110.213 108.800 0.137 0.000 2.709 257 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.228 257 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.228 257 G C -0.867 174.025 174.900 -0.014 0.000 1.215 257 G CA -0.915 44.332 45.100 0.245 0.000 1.003 257 G HN 0.400 nan 8.290 nan 0.000 0.584 258 F N 2.785 122.752 119.950 0.027 0.000 2.418 258 F HA 0.436 4.961 4.527 -0.002 0.000 0.341 258 F C 1.619 177.370 175.800 -0.081 0.000 1.120 258 F CA 0.878 58.843 58.000 -0.057 0.000 1.232 258 F CB 0.596 39.529 39.000 -0.111 0.000 1.175 258 F HN 0.532 nan 8.300 nan 0.000 0.569 259 N N 0.156 118.910 118.700 0.091 0.000 2.725 259 N HA -0.231 4.508 4.740 -0.002 0.000 0.249 259 N C -0.051 175.420 175.510 -0.064 0.000 1.103 259 N CA 0.758 53.810 53.050 0.003 0.000 0.707 259 N CB -1.380 37.106 38.487 -0.000 0.000 1.043 259 N HN 0.487 nan 8.380 nan 0.000 0.553 260 S N 0.096 115.742 115.700 -0.090 0.000 2.563 260 S HA 0.209 4.678 4.470 -0.002 0.000 0.284 260 S C 1.403 175.891 174.600 -0.186 0.000 1.331 260 S CA 0.915 59.015 58.200 -0.166 0.000 1.047 260 S CB 0.603 63.705 63.200 -0.163 0.000 0.859 260 S HN 0.426 nan 8.310 nan 0.000 0.514 261 T N 1.225 115.620 114.554 -0.265 0.000 3.170 261 T HA 0.462 4.811 4.350 -0.002 0.000 0.288 261 T C 1.094 175.625 174.700 -0.283 0.000 0.992 261 T CA 0.133 62.097 62.100 -0.228 0.000 0.909 261 T CB 0.145 68.893 68.868 -0.199 0.000 1.133 261 T HN 0.615 nan 8.240 nan 0.000 0.530 262 A N 1.750 124.344 122.820 -0.376 0.000 2.119 262 A HA 0.251 4.570 4.320 -0.002 0.000 0.216 262 A C 1.256 178.733 177.584 -0.177 0.000 1.152 262 A CA 0.768 52.584 52.037 -0.369 0.000 0.708 262 A CB -0.692 17.997 19.000 -0.517 0.000 0.805 262 A HN 0.581 nan 8.150 nan 0.000 0.460 263 D N -1.434 118.866 120.400 -0.168 0.000 2.772 263 D HA -0.133 4.506 4.640 -0.002 0.000 0.233 263 D C -0.500 175.699 176.300 -0.168 0.000 1.143 263 D CA 0.735 54.655 54.000 -0.134 0.000 0.700 263 D CB -0.726 40.019 40.800 -0.093 0.000 1.076 263 D HN 0.366 nan 8.370 nan 0.000 0.430 264 R N 0.150 120.496 120.500 -0.257 0.000 2.532 264 R HA 0.214 4.553 4.340 -0.002 0.000 0.297 264 R C 1.050 177.013 176.300 -0.563 0.000 0.984 264 R CA -0.128 55.651 56.100 -0.536 0.000 0.884 264 R CB 1.454 31.177 30.300 -0.962 0.000 1.182 264 R HN 0.092 nan 8.270 nan 0.000 0.442 265 D N 2.730 122.870 120.400 -0.434 0.000 2.158 265 D HA -0.224 4.415 4.640 -0.002 0.000 0.197 265 D C 1.348 177.534 176.300 -0.190 0.000 0.995 265 D CA 1.590 55.452 54.000 -0.230 0.000 0.846 265 D CB -0.336 40.408 40.800 -0.094 0.000 0.941 265 D HN 0.571 nan 8.370 nan 0.000 0.456 266 F N -1.505 118.371 119.950 -0.123 0.000 2.604 266 F HA 0.137 4.663 4.527 -0.002 0.000 0.298 266 F C 1.280 177.014 175.800 -0.110 0.000 1.131 266 F CA -0.107 57.817 58.000 -0.125 0.000 1.457 266 F CB -0.838 38.032 39.000 -0.217 0.000 1.095 266 F HN -0.178 nan 8.300 nan 0.000 0.574 267 Y N 0.483 120.604 120.300 -0.299 0.000 2.458 267 Y HA 0.323 4.872 4.550 -0.002 0.000 0.256 267 Y C 0.898 176.677 175.900 -0.202 0.000 1.159 267 Y CA -1.114 56.745 58.100 -0.402 0.000 1.261 267 Y CB -0.266 37.966 38.460 -0.380 0.000 1.119 267 Y HN 0.101 nan 8.280 nan 0.000 0.524 268 S N 0.860 116.561 115.700 0.002 0.000 2.451 268 S HA 0.828 5.297 4.470 -0.002 0.000 0.301 268 S C -0.473 174.077 174.600 -0.083 0.000 1.116 268 S CA -0.451 57.716 58.200 -0.054 0.000 1.093 268 S CB 0.655 63.795 63.200 -0.099 0.000 1.017 268 S HN 0.198 nan 8.310 nan 0.000 0.482 269 A N 3.049 125.705 122.820 -0.272 0.000 2.355 269 A HA 0.702 5.021 4.320 -0.002 0.000 0.317 269 A C 0.601 177.762 177.584 -0.705 0.000 1.094 269 A CA -0.377 51.298 52.037 -0.603 0.000 0.764 269 A CB 1.356 19.650 19.000 -1.176 0.000 1.230 269 A HN 1.054 nan 8.150 nan 0.000 0.448 270 T N -2.298 112.022 114.554 -0.390 0.000 3.041 270 T HA 0.429 4.778 4.350 -0.002 0.000 0.276 270 T C 0.382 175.160 174.700 0.130 0.000 0.948 270 T CA 0.550 62.606 62.100 -0.074 0.000 0.885 270 T CB -0.095 68.755 68.868 -0.029 0.000 1.175 270 T HN 0.994 nan 8.240 nan 0.000 0.529 271 S N 0.650 116.412 115.700 0.104 0.000 2.564 271 S HA 0.522 4.991 4.470 -0.002 0.000 0.274 271 S C 1.119 175.899 174.600 0.301 0.000 1.124 271 S CA 0.123 58.448 58.200 0.209 0.000 0.869 271 S CB 1.877 65.146 63.200 0.115 0.000 1.105 271 S HN 0.345 nan 8.310 nan 0.000 0.472 272 S N 1.635 117.499 115.700 0.273 0.000 2.442 272 S HA -0.120 4.349 4.470 -0.002 0.000 0.236 272 S C 1.531 176.394 174.600 0.440 0.000 1.007 272 S CA 1.817 60.235 58.200 0.364 0.000 0.965 272 S CB -1.096 62.230 63.200 0.211 0.000 0.773 272 S HN 0.971 nan 8.310 nan 0.000 0.504 273 T N -1.534 113.185 114.554 0.275 0.000 3.129 273 T HA 0.154 4.503 4.350 -0.002 0.000 0.251 273 T C 0.002 174.830 174.700 0.213 0.000 1.117 273 T CA -0.263 61.959 62.100 0.205 0.000 1.034 273 T CB -0.502 68.439 68.868 0.121 0.000 0.968 273 T HN 0.170 nan 8.240 nan 0.000 0.526 274 D N 2.540 123.115 120.400 0.292 0.000 2.472 274 D HA 0.154 4.793 4.640 -0.002 0.000 0.237 274 D C -0.009 176.410 176.300 0.198 0.000 1.141 274 D CA 0.466 54.599 54.000 0.222 0.000 0.875 274 D CB 0.652 41.555 40.800 0.172 0.000 1.192 274 D HN 0.369 nan 8.370 nan 0.000 0.450 275 K N 2.406 122.857 120.400 0.086 0.000 2.354 275 K HA 0.321 4.640 4.320 -0.002 0.000 0.257 275 K C -0.427 176.158 176.600 -0.025 0.000 1.062 275 K CA -0.462 55.817 56.287 -0.013 0.000 0.971 275 K CB 0.770 33.255 32.500 -0.025 0.000 1.305 275 K HN 0.214 nan 8.250 nan 0.000 0.449 276 L N 4.785 125.974 121.223 -0.056 0.000 2.305 276 L HA 0.478 4.817 4.340 -0.002 0.000 0.281 276 L C -0.050 176.645 176.870 -0.292 0.000 1.085 276 L CA -0.526 54.301 54.840 -0.021 0.000 0.813 276 L CB 0.589 42.692 42.059 0.073 0.000 1.157 276 L HN 0.458 nan 8.230 nan 0.000 0.436 277 I N 5.041 125.492 120.570 -0.198 0.000 2.540 277 I HA 0.370 4.539 4.170 -0.002 0.000 0.280 277 I C -0.898 175.179 176.117 -0.066 0.000 1.083 277 I CA -0.351 60.718 61.300 -0.385 0.000 1.080 277 I CB 0.918 38.636 38.000 -0.470 0.000 1.205 277 I HN 0.413 nan 8.210 nan 0.000 0.459 278 F N 2.812 122.741 119.950 -0.036 0.000 2.713 278 F HA 0.748 5.274 4.527 -0.002 0.000 0.311 278 F C -0.970 174.884 175.800 0.090 0.000 1.141 278 F CA -1.375 56.654 58.000 0.047 0.000 0.939 278 F CB 1.608 40.751 39.000 0.238 0.000 1.325 278 F HN 0.114 nan 8.300 nan 0.000 0.453 279 S N 1.245 117.224 115.700 0.464 0.000 2.552 279 S HA 0.690 5.159 4.470 -0.002 0.000 0.314 279 S C -1.332 173.544 174.600 0.460 0.000 1.099 279 S CA -0.554 57.836 58.200 0.317 0.000 1.070 279 S CB 1.093 64.373 63.200 0.134 0.000 0.998 279 S HN 0.686 nan 8.310 nan 0.000 0.474 280 V N 6.815 126.920 119.914 0.317 0.000 2.439 280 V HA 0.283 4.402 4.120 -0.002 0.000 0.271 280 V C 0.069 176.210 176.094 0.078 0.000 1.040 280 V CA -0.355 61.942 62.300 -0.005 0.000 1.002 280 V CB 0.209 31.755 31.823 -0.463 0.000 1.000 280 V HN 0.829 nan 8.190 nan 0.000 0.477 281 W N 6.206 127.525 121.300 0.032 0.000 2.666 281 W HA 0.620 5.279 4.660 -0.002 0.000 0.334 281 W C -1.185 175.373 176.519 0.066 0.000 1.051 281 W CA -0.576 56.811 57.345 0.069 0.000 1.224 281 W CB 1.902 31.449 29.460 0.145 0.000 1.405 281 W HN 0.626 nan 8.180 nan 0.000 0.513 282 D N 1.928 121.554 120.400 -1.290 0.000 2.706 282 D HA 0.207 4.846 4.640 -0.002 0.000 0.225 282 D C -0.046 175.639 176.300 -1.024 0.000 1.241 282 D CA -0.301 53.233 54.000 -0.776 0.000 0.784 282 D CB 1.847 42.433 40.800 -0.357 0.000 1.521 282 D HN 0.578 nan 8.370 nan 0.000 0.461 283 G N 0.356 108.863 108.800 -0.487 0.000 3.088 283 G HA2 0.528 4.487 3.960 -0.002 0.000 0.217 283 G HA3 0.528 4.487 3.960 -0.002 0.000 0.217 283 G C 0.668 175.469 174.900 -0.166 0.000 1.159 283 G CA 0.569 45.502 45.100 -0.278 0.000 0.760 283 G HN 0.794 nan 8.290 nan 0.000 0.550 284 G N -2.251 106.449 108.800 -0.166 0.000 2.362 284 G HA2 0.571 4.529 3.960 -0.002 0.000 0.288 284 G HA3 0.571 4.529 3.960 -0.002 0.000 0.288 284 G C 0.036 174.895 174.900 -0.068 0.000 1.305 284 G CA 0.352 45.395 45.100 -0.096 0.000 0.910 284 G HN 1.837 nan 8.290 nan 0.000 0.518 285 G N -0.669 108.105 108.800 -0.043 0.000 2.526 285 G HA2 0.278 4.237 3.960 -0.002 0.000 0.250 285 G HA3 0.278 4.237 3.960 -0.002 0.000 0.250 285 G C -0.513 174.371 174.900 -0.026 0.000 1.289 285 G CA 0.357 45.437 45.100 -0.034 0.000 0.947 285 G HN 1.714 nan 8.290 nan 0.000 0.517 286 N N 1.317 120.003 118.700 -0.022 0.000 2.558 286 N HA 0.382 5.120 4.740 -0.002 0.000 0.242 286 N C -1.230 174.272 175.510 -0.014 0.000 0.979 286 N CA -0.446 52.598 53.050 -0.011 0.000 0.931 286 N CB 0.654 39.138 38.487 -0.005 0.000 1.122 286 N HN 0.484 nan 8.380 nan 0.000 0.508 287 D N 1.683 122.083 120.400 0.000 0.000 2.277 287 D HA 0.411 5.049 4.640 -0.002 0.000 0.250 287 D C -0.224 176.092 176.300 0.027 0.000 1.032 287 D CA 0.117 54.130 54.000 0.022 0.000 0.947 287 D CB 1.863 42.718 40.800 0.092 0.000 1.159 287 D HN 0.303 nan 8.370 nan 0.000 0.460 288 T N 0.661 115.231 114.554 0.028 0.000 2.916 288 T HA 0.408 4.757 4.350 -0.002 0.000 0.298 288 T C -0.175 174.521 174.700 -0.008 0.000 1.031 288 T CA -0.658 61.440 62.100 -0.003 0.000 0.993 288 T CB 1.046 69.888 68.868 -0.045 0.000 1.045 288 T HN 0.086 nan 8.240 nan 0.000 0.454 289 L N 3.137 124.306 121.223 -0.090 0.000 2.262 289 L HA 0.431 4.770 4.340 -0.002 0.000 0.288 289 L C -0.247 176.300 176.870 -0.539 0.000 1.035 289 L CA -0.724 53.922 54.840 -0.324 0.000 0.820 289 L CB 0.835 42.737 42.059 -0.261 0.000 1.204 289 L HN 0.597 nan 8.230 nan 0.000 0.424 290 D N 3.851 123.949 120.400 -0.503 0.000 2.427 290 D HA 0.224 4.863 4.640 -0.002 0.000 0.226 290 D C -0.396 175.822 176.300 -0.138 0.000 1.076 290 D CA -0.332 53.511 54.000 -0.262 0.000 0.849 290 D CB 0.803 41.558 40.800 -0.075 0.000 1.052 290 D HN 0.181 nan 8.370 nan 0.000 0.515 291 F N 1.621 121.750 119.950 0.299 0.000 2.855 291 F HA 0.098 4.624 4.527 -0.002 0.000 0.317 291 F C 2.195 178.075 175.800 0.133 0.000 1.169 291 F CA -0.515 57.751 58.000 0.444 0.000 1.299 291 F CB -0.134 39.167 39.000 0.501 0.000 0.962 291 F HN 0.288 nan 8.300 nan 0.000 0.506 292 S N -0.863 114.843 115.700 0.011 0.000 2.419 292 S HA -0.091 4.378 4.470 -0.002 0.000 0.233 292 S C 2.171 176.445 174.600 -0.544 0.000 1.016 292 S CA 1.167 59.247 58.200 -0.200 0.000 0.974 292 S CB -0.643 62.443 63.200 -0.190 0.000 0.786 292 S HN 0.394 nan 8.310 nan 0.000 0.492 293 G N -0.094 107.822 108.800 -1.473 0.000 2.920 293 G HA2 0.285 4.244 3.960 -0.002 0.000 0.208 293 G HA3 0.285 4.244 3.960 -0.002 0.000 0.208 293 G C -0.078 174.279 174.900 -0.904 0.000 1.159 293 G CA -0.332 43.675 45.100 -1.822 0.000 0.784 293 G HN 0.417 nan 8.290 nan 0.000 0.535 294 F N 0.569 120.375 119.950 -0.241 0.000 2.397 294 F HA 0.366 4.892 4.527 -0.002 0.000 0.331 294 F C 1.513 177.295 175.800 -0.030 0.000 1.090 294 F CA -1.010 56.998 58.000 0.012 0.000 1.065 294 F CB 2.092 41.172 39.000 0.133 0.000 1.184 294 F HN 0.015 nan 8.300 nan 0.000 0.499 295 S N -0.264 115.562 115.700 0.209 0.000 2.511 295 S HA 0.143 4.611 4.470 -0.002 0.000 0.214 295 S C 0.291 174.929 174.600 0.064 0.000 0.997 295 S CA -0.362 57.892 58.200 0.090 0.000 0.908 295 S CB -0.286 62.951 63.200 0.061 0.000 0.803 295 S HN 0.627 nan 8.310 nan 0.000 0.504 296 Q N 2.447 122.288 119.800 0.069 0.000 2.312 296 Q HA 0.429 4.768 4.340 -0.002 0.000 0.236 296 Q C -0.558 175.427 176.000 -0.025 0.000 0.965 296 Q CA -0.517 55.284 55.803 -0.003 0.000 0.894 296 Q CB 0.186 28.892 28.738 -0.054 0.000 1.225 296 Q HN 0.179 nan 8.270 nan 0.000 0.478 297 N N 1.963 120.630 118.700 -0.055 0.000 2.454 297 N HA 0.007 4.746 4.740 -0.002 0.000 0.260 297 N C -0.683 174.758 175.510 -0.116 0.000 1.218 297 N CA 0.301 53.305 53.050 -0.077 0.000 0.904 297 N CB 0.436 38.868 38.487 -0.092 0.000 1.065 297 N HN 0.426 nan 8.380 nan 0.000 0.462 298 Q N 1.318 121.051 119.800 -0.112 0.000 2.416 298 Q HA 0.522 4.861 4.340 -0.002 0.000 0.279 298 Q C -0.676 175.191 176.000 -0.222 0.000 1.101 298 Q CA -0.831 54.882 55.803 -0.150 0.000 0.830 298 Q CB 2.399 31.102 28.738 -0.058 0.000 1.402 298 Q HN 0.298 nan 8.270 nan 0.000 0.445 299 K N 1.737 121.946 120.400 -0.319 0.000 2.690 299 K HA 0.451 4.770 4.320 -0.002 0.000 0.243 299 K C -1.266 175.203 176.600 -0.219 0.000 0.982 299 K CA -0.134 55.792 56.287 -0.602 0.000 0.955 299 K CB 1.132 32.654 32.500 -1.630 0.000 1.185 299 K HN 0.440 nan 8.250 nan 0.000 0.467 300 I N 2.070 122.656 120.570 0.028 0.000 2.321 300 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 300 I C -0.220 176.077 176.117 0.300 0.000 0.998 300 I CA -0.764 60.678 61.300 0.236 0.000 1.227 300 I CB 1.052 39.228 38.000 0.293 0.000 1.368 300 I HN 0.411 nan 8.210 nan 0.000 0.466 301 N N 6.832 125.745 118.700 0.355 0.000 2.443 301 N HA 0.362 5.101 4.740 -0.002 0.000 0.269 301 N C 0.043 175.668 175.510 0.191 0.000 0.985 301 N CA -0.419 52.806 53.050 0.291 0.000 0.921 301 N CB 1.640 40.305 38.487 0.297 0.000 1.195 301 N HN 0.594 nan 8.380 nan 0.000 0.492 302 L N 1.509 122.828 121.223 0.160 0.000 2.612 302 L HA 0.138 4.477 4.340 -0.002 0.000 0.230 302 L C 0.346 177.267 176.870 0.086 0.000 1.140 302 L CA 0.272 55.182 54.840 0.116 0.000 0.896 302 L CB -0.275 41.850 42.059 0.111 0.000 1.065 302 L HN 0.394 nan 8.230 nan 0.000 0.447 303 T N 1.505 116.111 114.554 0.087 0.000 2.888 303 T HA 0.295 4.644 4.350 -0.002 0.000 0.301 303 T C 0.684 175.409 174.700 0.042 0.000 1.001 303 T CA -0.421 61.718 62.100 0.064 0.000 1.147 303 T CB 1.201 70.102 68.868 0.054 0.000 0.931 303 T HN 0.293 nan 8.240 nan 0.000 0.541 304 A N 2.720 125.564 122.820 0.039 0.000 2.546 304 A HA 0.483 4.802 4.320 -0.002 0.000 0.243 304 A C 1.639 179.240 177.584 0.027 0.000 1.063 304 A CA 0.200 52.255 52.037 0.031 0.000 0.757 304 A CB -0.814 18.212 19.000 0.043 0.000 0.991 304 A HN 1.656 nan 8.150 nan 0.000 0.503 305 G N 1.428 110.229 108.800 0.002 0.000 2.162 305 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.260 305 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.260 305 G C 0.528 175.378 174.900 -0.082 0.000 0.976 305 G CA 1.081 46.169 45.100 -0.019 0.000 0.655 305 G HN 2.196 nan 8.290 nan 0.000 0.533 306 S N -0.821 114.826 115.700 -0.088 0.000 2.722 306 S HA 0.859 5.327 4.470 -0.002 0.000 0.292 306 S C -0.245 174.221 174.600 -0.224 0.000 1.135 306 S CA -0.886 57.280 58.200 -0.056 0.000 1.003 306 S CB 1.873 65.095 63.200 0.036 0.000 1.067 306 S HN 0.388 nan 8.310 nan 0.000 0.546 307 F N 0.466 120.402 119.950 -0.022 0.000 2.470 307 F HA 0.667 5.193 4.527 -0.002 0.000 0.329 307 F C 0.774 176.600 175.800 0.044 0.000 1.072 307 F CA -0.376 57.538 58.000 -0.144 0.000 0.989 307 F CB 2.317 40.941 39.000 -0.628 0.000 1.193 307 F HN 0.616 nan 8.300 nan 0.000 0.481 308 S N 0.105 115.973 115.700 0.281 0.000 2.599 308 S HA 0.458 4.927 4.470 -0.002 0.000 0.287 308 S C -1.811 172.925 174.600 0.227 0.000 1.105 308 S CA -0.932 57.501 58.200 0.389 0.000 0.899 308 S CB 1.772 65.091 63.200 0.198 0.000 1.100 308 S HN 0.353 nan 8.310 nan 0.000 0.482 309 D N 1.711 122.209 120.400 0.163 0.000 2.349 309 D HA 0.565 5.204 4.640 -0.002 0.000 0.232 309 D C -0.879 175.294 176.300 -0.213 0.000 1.071 309 D CA -0.068 53.923 54.000 -0.015 0.000 0.832 309 D CB 1.419 42.195 40.800 -0.039 0.000 1.086 309 D HN 0.124 nan 8.370 nan 0.000 0.504 310 V N 0.631 120.329 119.914 -0.361 0.000 2.823 310 V HA 0.645 4.764 4.120 -0.002 0.000 0.312 310 V C 1.072 176.722 176.094 -0.741 0.000 1.072 310 V CA -0.741 61.189 62.300 -0.617 0.000 0.937 310 V CB 1.910 33.131 31.823 -1.002 0.000 1.013 310 V HN 0.789 nan 8.190 nan 0.000 0.430 311 G N 2.521 110.670 108.800 -1.086 0.000 2.283 311 G HA2 0.065 4.024 3.960 -0.002 0.000 0.280 311 G HA3 0.065 4.024 3.960 -0.002 0.000 0.280 311 G C 1.173 175.643 174.900 -0.716 0.000 1.029 311 G CA 0.929 45.000 45.100 -1.716 0.000 0.840 311 G HN 2.448 nan 8.290 nan 0.000 0.505 312 G N -2.466 106.090 108.800 -0.406 0.000 2.179 312 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.260 312 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.260 312 G C 0.326 175.125 174.900 -0.167 0.000 0.977 312 G CA 1.272 46.243 45.100 -0.215 0.000 0.641 312 G HN 1.059 nan 8.290 nan 0.000 0.533 313 M N 0.222 119.699 119.600 -0.205 0.000 2.849 313 M HA 0.705 5.184 4.480 -0.002 0.000 0.299 313 M C 0.506 176.778 176.300 -0.048 0.000 1.223 313 M CA -0.162 55.085 55.300 -0.089 0.000 0.856 313 M CB 2.124 34.665 32.600 -0.097 0.000 1.680 313 M HN 0.360 nan 8.290 nan 0.000 0.506 314 T N -2.594 112.008 114.554 0.080 0.000 2.893 314 T HA 0.629 4.978 4.350 -0.002 0.000 0.291 314 T C 0.603 175.430 174.700 0.211 0.000 1.028 314 T CA -0.288 61.891 62.100 0.131 0.000 0.995 314 T CB 1.514 70.474 68.868 0.153 0.000 1.051 314 T HN 1.092 nan 8.240 nan 0.000 0.470 315 G N 2.655 111.544 108.800 0.149 0.000 2.296 315 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.282 315 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.282 315 G C 0.772 175.688 174.900 0.027 0.000 1.014 315 G CA 0.524 45.522 45.100 -0.169 0.000 0.812 315 G HN 1.117 nan 8.290 nan 0.000 0.508 316 N N -1.135 117.554 118.700 -0.019 0.000 2.392 316 N HA 0.125 4.864 4.740 -0.002 0.000 0.177 316 N C 0.433 175.711 175.510 -0.386 0.000 1.066 316 N CA 0.746 53.580 53.050 -0.360 0.000 0.895 316 N CB 0.569 38.671 38.487 -0.642 0.000 0.988 316 N HN 0.376 nan 8.380 nan 0.000 0.457 317 V N 0.911 120.661 119.914 -0.274 0.000 2.823 317 V HA 0.612 4.731 4.120 -0.002 0.000 0.312 317 V C -0.401 175.603 176.094 -0.150 0.000 1.072 317 V CA -0.625 61.449 62.300 -0.378 0.000 0.937 317 V CB 1.879 33.372 31.823 -0.550 0.000 1.013 317 V HN 0.519 nan 8.190 nan 0.000 0.430 318 S N 3.966 119.567 115.700 -0.166 0.000 2.596 318 S HA 0.754 5.223 4.470 -0.002 0.000 0.270 318 S C -1.308 173.228 174.600 -0.105 0.000 1.155 318 S CA -0.805 57.210 58.200 -0.309 0.000 0.827 318 S CB 1.764 64.449 63.200 -0.859 0.000 1.130 318 S HN 0.461 nan 8.310 nan 0.000 0.467 319 I N 1.707 122.198 120.570 -0.133 0.000 2.406 319 I HA 0.606 4.775 4.170 -0.002 0.000 0.290 319 I C 0.671 176.771 176.117 -0.028 0.000 0.999 319 I CA -0.908 60.364 61.300 -0.046 0.000 1.124 319 I CB 1.679 39.660 38.000 -0.031 0.000 1.289 319 I HN 0.983 nan 8.210 nan 0.000 0.441 320 A N 6.184 129.047 122.820 0.072 0.000 2.406 320 A HA 0.218 4.537 4.320 -0.002 0.000 0.243 320 A C 0.195 177.876 177.584 0.160 0.000 1.082 320 A CA -0.184 51.949 52.037 0.161 0.000 0.786 320 A CB 0.193 19.425 19.000 0.387 0.000 1.029 320 A HN 0.755 nan 8.150 nan 0.000 0.495 321 Q N -0.349 119.548 119.800 0.160 0.000 2.428 321 Q HA 0.338 4.677 4.340 -0.002 0.000 0.276 321 Q C 1.228 177.364 176.000 0.227 0.000 1.059 321 Q CA 1.051 56.944 55.803 0.149 0.000 0.923 321 Q CB 0.253 29.067 28.738 0.127 0.000 1.283 321 Q HN 1.641 nan 8.270 nan 0.000 0.447 322 G N 0.483 109.380 108.800 0.162 0.000 2.162 322 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 322 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 322 G C -0.056 174.888 174.900 0.073 0.000 0.976 322 G CA 0.170 45.369 45.100 0.165 0.000 0.655 322 G HN 0.426 nan 8.290 nan 0.000 0.533 323 V N 0.926 120.854 119.914 0.022 0.000 2.459 323 V HA 0.662 4.781 4.120 -0.002 0.000 0.295 323 V C 0.333 176.389 176.094 -0.063 0.000 1.029 323 V CA -0.214 62.017 62.300 -0.115 0.000 0.874 323 V CB 1.920 33.637 31.823 -0.176 0.000 0.985 323 V HN 0.228 nan 8.190 nan 0.000 0.438 324 T N 6.392 120.901 114.554 -0.075 0.000 2.756 324 T HA 0.544 4.893 4.350 -0.002 0.000 0.290 324 T C -0.363 174.314 174.700 -0.038 0.000 0.985 324 T CA -0.201 61.880 62.100 -0.032 0.000 0.955 324 T CB 0.381 69.238 68.868 -0.018 0.000 0.930 324 T HN 0.267 nan 8.240 nan 0.000 0.451 325 I N 3.790 124.350 120.570 -0.016 0.000 2.362 325 I HA 0.342 4.511 4.170 -0.002 0.000 0.289 325 I C 0.782 176.914 176.117 0.025 0.000 0.994 325 I CA -0.677 60.620 61.300 -0.005 0.000 1.158 325 I CB 1.738 39.732 38.000 -0.010 0.000 1.315 325 I HN 0.613 nan 8.210 nan 0.000 0.451 326 E N 3.605 123.821 120.200 0.027 0.000 2.190 326 E HA 0.075 4.424 4.350 -0.002 0.000 0.191 326 E C -0.202 176.432 176.600 0.055 0.000 0.978 326 E CA 0.778 57.202 56.400 0.041 0.000 0.839 326 E CB 0.260 29.980 29.700 0.033 0.000 0.787 326 E HN 0.520 nan 8.360 nan 0.000 0.473 327 N N -0.147 118.581 118.700 0.047 0.000 2.265 327 N HA 0.652 5.391 4.740 -0.002 0.000 0.300 327 N C -1.185 174.351 175.510 0.043 0.000 1.148 327 N CA -0.581 52.501 53.050 0.054 0.000 0.772 327 N CB 2.205 40.715 38.487 0.039 0.000 1.434 327 N HN 0.009 nan 8.380 nan 0.000 0.481 328 A N 0.909 123.765 122.820 0.060 0.000 2.486 328 A HA 0.783 5.102 4.320 -0.002 0.000 0.300 328 A C -1.163 176.456 177.584 0.059 0.000 1.048 328 A CA -0.604 51.465 52.037 0.053 0.000 0.696 328 A CB 1.070 20.141 19.000 0.118 0.000 1.278 328 A HN 0.600 nan 8.150 nan 0.000 0.405 329 I N 2.212 122.800 120.570 0.029 0.000 2.468 329 I HA 0.474 4.643 4.170 -0.002 0.000 0.285 329 I C 0.829 177.012 176.117 0.109 0.000 1.039 329 I CA -0.568 60.757 61.300 0.041 0.000 1.074 329 I CB 2.010 39.998 38.000 -0.021 0.000 1.228 329 I HN 0.797 nan 8.210 nan 0.000 0.436 330 G N 3.529 112.406 108.800 0.127 0.000 2.563 330 G HA2 0.614 4.573 3.960 -0.002 0.000 0.283 330 G HA3 0.614 4.573 3.960 -0.002 0.000 0.283 330 G C 0.227 175.201 174.900 0.123 0.000 1.309 330 G CA -0.038 45.162 45.100 0.167 0.000 1.022 330 G HN 0.691 nan 8.290 nan 0.000 0.501 331 G N -1.571 107.306 108.800 0.129 0.000 2.890 331 G HA2 0.398 4.357 3.960 -0.002 0.000 0.189 331 G HA3 0.398 4.357 3.960 -0.002 0.000 0.189 331 G C 1.219 176.135 174.900 0.026 0.000 1.342 331 G CA 0.746 45.887 45.100 0.068 0.000 1.026 331 G HN 1.062 nan 8.290 nan 0.000 0.579 332 S N -0.968 114.738 115.700 0.011 0.000 2.593 332 S HA 0.273 4.742 4.470 -0.002 0.000 0.217 332 S C 1.237 175.840 174.600 0.005 0.000 0.966 332 S CA 0.321 58.519 58.200 -0.003 0.000 0.914 332 S CB -0.083 63.107 63.200 -0.016 0.000 0.776 332 S HN 0.813 nan 8.310 nan 0.000 0.523 333 G N 1.477 110.288 108.800 0.018 0.000 2.588 333 G HA2 0.365 4.324 3.960 -0.002 0.000 0.281 333 G HA3 0.365 4.324 3.960 -0.002 0.000 0.281 333 G C -0.467 174.426 174.900 -0.011 0.000 1.236 333 G CA -0.874 44.227 45.100 0.001 0.000 0.969 333 G HN 0.312 nan 8.290 nan 0.000 0.504 334 N N 1.687 120.370 118.700 -0.028 0.000 2.482 334 N HA 0.196 4.935 4.740 -0.002 0.000 0.242 334 N C -0.693 174.782 175.510 -0.058 0.000 1.100 334 N CA -0.051 52.976 53.050 -0.038 0.000 0.946 334 N CB 0.939 39.402 38.487 -0.040 0.000 1.227 334 N HN 0.391 nan 8.380 nan 0.000 0.508 335 D N 1.044 121.415 120.400 -0.048 0.000 2.385 335 D HA 0.453 5.092 4.640 -0.002 0.000 0.254 335 D C 0.408 176.659 176.300 -0.083 0.000 1.053 335 D CA -0.400 53.559 54.000 -0.069 0.000 0.992 335 D CB 1.814 42.603 40.800 -0.018 0.000 1.145 335 D HN 0.144 nan 8.370 nan 0.000 0.523 336 L N 0.527 121.676 121.223 -0.123 0.000 2.346 336 L HA 0.475 4.814 4.340 -0.002 0.000 0.276 336 L C -0.973 175.878 176.870 -0.031 0.000 1.006 336 L CA -0.917 53.862 54.840 -0.101 0.000 0.817 336 L CB 1.431 43.371 42.059 -0.198 0.000 1.272 336 L HN 0.031 nan 8.230 nan 0.000 0.421 337 L N 4.395 125.646 121.223 0.046 0.000 2.376 337 L HA 0.554 4.893 4.340 -0.002 0.000 0.275 337 L C -0.610 176.358 176.870 0.163 0.000 0.987 337 L CA 0.102 55.009 54.840 0.112 0.000 0.828 337 L CB 2.010 44.140 42.059 0.119 0.000 1.249 337 L HN 0.405 nan 8.230 nan 0.000 0.409 338 I N 2.535 123.224 120.570 0.197 0.000 2.418 338 I HA 0.529 4.698 4.170 -0.002 0.000 0.287 338 I C 0.790 177.037 176.117 0.216 0.000 1.008 338 I CA -0.412 61.030 61.300 0.237 0.000 1.104 338 I CB 1.786 39.913 38.000 0.211 0.000 1.264 338 I HN 0.682 nan 8.210 nan 0.000 0.438 339 G N 4.468 113.404 108.800 0.226 0.000 2.508 339 G HA2 0.395 4.354 3.960 -0.002 0.000 0.278 339 G HA3 0.395 4.354 3.960 -0.002 0.000 0.278 339 G C -0.408 174.594 174.900 0.169 0.000 1.389 339 G CA -0.282 44.919 45.100 0.169 0.000 1.050 339 G HN 0.724 nan 8.290 nan 0.000 0.522 340 N N -2.326 116.452 118.700 0.130 0.000 3.455 340 N HA 0.279 5.018 4.740 -0.002 0.000 0.358 340 N C 0.137 175.710 175.510 0.105 0.000 1.580 340 N CA -0.571 52.549 53.050 0.117 0.000 0.692 340 N CB 0.441 38.981 38.487 0.088 0.000 1.978 340 N HN 0.183 nan 8.380 nan 0.000 0.651 341 D N -0.563 119.890 120.400 0.088 0.000 2.277 341 D HA 0.169 4.808 4.640 -0.002 0.000 0.208 341 D C 0.518 176.856 176.300 0.064 0.000 0.962 341 D CA 0.561 54.608 54.000 0.078 0.000 0.865 341 D CB -0.397 40.445 40.800 0.071 0.000 0.939 341 D HN 0.643 nan 8.370 nan 0.000 0.510 342 A N 0.593 123.449 122.820 0.059 0.000 2.327 342 A HA 0.521 4.840 4.320 -0.002 0.000 0.255 342 A C 0.346 177.961 177.584 0.052 0.000 1.099 342 A CA 0.030 52.096 52.037 0.049 0.000 0.801 342 A CB 0.210 19.236 19.000 0.042 0.000 1.062 342 A HN 0.133 nan 8.150 nan 0.000 0.496 343 A N 1.220 124.067 122.820 0.045 0.000 2.438 343 A HA 0.427 4.746 4.320 -0.002 0.000 0.280 343 A C 0.139 177.757 177.584 0.056 0.000 1.160 343 A CA -0.211 51.854 52.037 0.047 0.000 0.821 343 A CB -0.851 18.172 19.000 0.038 0.000 1.101 343 A HN 0.816 nan 8.150 nan 0.000 0.515 344 N N 0.622 119.363 118.700 0.067 0.000 2.430 344 N HA 0.555 5.294 4.740 -0.002 0.000 0.298 344 N C -1.169 174.403 175.510 0.103 0.000 1.130 344 N CA -0.706 52.393 53.050 0.082 0.000 0.894 344 N CB 2.187 40.729 38.487 0.092 0.000 1.209 344 N HN 0.299 nan 8.380 nan 0.000 0.503 345 V N 2.560 122.545 119.914 0.119 0.000 2.334 345 V HA 0.373 4.492 4.120 -0.002 0.000 0.281 345 V C -0.607 175.595 176.094 0.182 0.000 1.016 345 V CA -0.560 61.844 62.300 0.174 0.000 0.832 345 V CB 0.554 32.481 31.823 0.172 0.000 0.999 345 V HN 0.457 nan 8.190 nan 0.000 0.439 346 L N 5.759 127.121 121.223 0.232 0.000 2.356 346 L HA 0.634 4.973 4.340 -0.002 0.000 0.277 346 L C -0.283 176.765 176.870 0.296 0.000 0.996 346 L CA -0.625 54.347 54.840 0.219 0.000 0.822 346 L CB 1.881 44.058 42.059 0.197 0.000 1.256 346 L HN 0.498 nan 8.230 nan 0.000 0.413 347 K N 1.777 122.310 120.400 0.223 0.000 2.413 347 K HA 0.366 4.685 4.320 -0.002 0.000 0.257 347 K C 0.760 177.454 176.600 0.157 0.000 0.946 347 K CA -0.510 55.911 56.287 0.224 0.000 0.823 347 K CB 2.374 34.918 32.500 0.073 0.000 1.109 347 K HN 0.752 nan 8.250 nan 0.000 0.427 348 G N 1.953 110.859 108.800 0.176 0.000 2.403 348 G HA2 0.165 4.124 3.960 -0.002 0.000 0.216 348 G HA3 0.165 4.124 3.960 -0.002 0.000 0.216 348 G C 0.705 175.646 174.900 0.069 0.000 1.154 348 G CA 0.682 45.844 45.100 0.103 0.000 0.784 348 G HN 0.949 nan 8.290 nan 0.000 0.538 349 G N -0.747 108.091 108.800 0.064 0.000 2.725 349 G HA2 0.307 4.266 3.960 -0.002 0.000 0.220 349 G HA3 0.307 4.266 3.960 -0.002 0.000 0.220 349 G C 0.501 175.412 174.900 0.018 0.000 1.357 349 G CA -0.005 45.107 45.100 0.020 0.000 0.866 349 G HN 1.383 nan 8.290 nan 0.000 0.548 350 A N -0.657 122.161 122.820 -0.004 0.000 2.275 350 A HA 0.833 5.152 4.320 -0.002 0.000 0.276 350 A C 2.140 179.720 177.584 -0.006 0.000 1.232 350 A CA 2.201 54.233 52.037 -0.009 0.000 0.814 350 A CB -0.651 18.336 19.000 -0.022 0.000 1.145 350 A HN 3.086 nan 8.150 nan 0.000 0.508 351 G N -1.329 107.462 108.800 -0.014 0.000 2.846 351 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.660 351 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.660 351 G C -0.593 174.297 174.900 -0.017 0.000 1.464 351 G CA -0.112 44.979 45.100 -0.015 0.000 0.891 351 G HN 1.066 nan 8.290 nan 0.000 0.552 352 N N 2.146 120.834 118.700 -0.020 0.000 2.500 352 N HA 0.339 5.078 4.740 -0.002 0.000 0.236 352 N C -0.571 174.914 175.510 -0.043 0.000 1.022 352 N CA -0.228 52.807 53.050 -0.025 0.000 0.935 352 N CB 0.949 39.429 38.487 -0.012 0.000 1.147 352 N HN 0.533 nan 8.380 nan 0.000 0.512 353 D N 1.394 121.756 120.400 -0.064 0.000 2.268 353 D HA 0.452 5.091 4.640 -0.002 0.000 0.249 353 D C 0.410 176.630 176.300 -0.132 0.000 1.008 353 D CA -0.270 53.681 54.000 -0.081 0.000 0.939 353 D CB 2.092 42.855 40.800 -0.060 0.000 1.170 353 D HN 0.272 nan 8.370 nan 0.000 0.468 354 I N 1.683 122.192 120.570 -0.101 0.000 2.411 354 I HA 0.337 4.506 4.170 -0.002 0.000 0.284 354 I C -0.336 175.748 176.117 -0.055 0.000 1.012 354 I CA -0.537 60.710 61.300 -0.089 0.000 1.119 354 I CB 1.323 39.302 38.000 -0.034 0.000 1.261 354 I HN 0.066 nan 8.210 nan 0.000 0.448 355 I N 6.289 126.800 120.570 -0.098 0.000 2.378 355 I HA 0.289 4.457 4.170 -0.002 0.000 0.291 355 I C -1.201 174.966 176.117 0.083 0.000 0.992 355 I CA -0.797 60.510 61.300 0.011 0.000 1.154 355 I CB 1.853 39.855 38.000 0.002 0.000 1.315 355 I HN 0.472 nan 8.210 nan 0.000 0.448 356 Y N 4.879 125.176 120.300 -0.004 0.000 2.426 356 Y HA 0.436 4.985 4.550 -0.001 0.000 0.325 356 Y C 0.937 176.834 175.900 -0.004 0.000 0.989 356 Y CA -0.604 57.477 58.100 -0.032 0.000 1.284 356 Y CB 1.727 40.204 38.460 0.029 0.000 1.104 356 Y HN 0.665 nan 8.280 nan 0.000 0.481 357 G N 2.835 111.472 108.800 -0.272 0.000 2.421 357 G HA2 0.282 4.241 3.960 -0.002 0.000 0.217 357 G HA3 0.282 4.241 3.960 -0.002 0.000 0.217 357 G C 0.889 175.740 174.900 -0.080 0.000 1.143 357 G CA 0.675 45.709 45.100 -0.110 0.000 0.784 357 G HN 1.318 nan 8.290 nan 0.000 0.541 358 G N -0.988 107.628 108.800 -0.306 0.000 2.525 358 G HA2 0.253 4.212 3.960 -0.002 0.000 0.248 358 G HA3 0.253 4.212 3.960 -0.002 0.000 0.248 358 G C 0.648 175.556 174.900 0.013 0.000 1.238 358 G CA -0.025 45.048 45.100 -0.045 0.000 0.926 358 G HN 1.228 nan 8.290 nan 0.000 0.574 359 G N -0.957 107.893 108.800 0.084 0.000 2.621 359 G HA2 0.747 4.706 3.960 -0.002 0.000 0.271 359 G HA3 0.747 4.706 3.960 -0.002 0.000 0.271 359 G C 1.125 176.064 174.900 0.065 0.000 1.236 359 G CA 1.429 46.578 45.100 0.081 0.000 0.958 359 G HN 2.669 nan 8.290 nan 0.000 0.512 360 G N -2.056 106.780 108.800 0.059 0.000 2.814 360 G HA2 0.394 4.353 3.960 -0.002 0.000 0.677 360 G HA3 0.394 4.353 3.960 -0.002 0.000 0.677 360 G C 0.102 175.027 174.900 0.042 0.000 1.429 360 G CA 0.017 45.145 45.100 0.047 0.000 0.868 360 G HN 1.975 nan 8.290 nan 0.000 0.553 361 A N 1.280 124.118 122.820 0.030 0.000 2.310 361 A HA 0.600 4.919 4.320 -0.002 0.000 0.300 361 A C 0.223 177.825 177.584 0.030 0.000 1.269 361 A CA -0.047 52.002 52.037 0.021 0.000 0.909 361 A CB 0.233 19.236 19.000 0.006 0.000 1.144 361 A HN 0.618 nan 8.150 nan 0.000 0.540 362 D N 1.140 121.562 120.400 0.038 0.000 2.326 362 D HA 0.479 5.118 4.640 -0.002 0.000 0.251 362 D C -0.613 175.707 176.300 0.032 0.000 1.023 362 D CA -0.177 53.851 54.000 0.048 0.000 0.966 362 D CB 2.016 42.850 40.800 0.057 0.000 1.156 362 D HN 0.182 nan 8.370 nan 0.000 0.494 363 V N 2.062 122.008 119.914 0.054 0.000 2.350 363 V HA 0.313 4.432 4.120 -0.002 0.000 0.285 363 V C -0.099 176.037 176.094 0.070 0.000 1.014 363 V CA -0.632 61.681 62.300 0.021 0.000 0.831 363 V CB 1.052 32.927 31.823 0.086 0.000 1.000 363 V HN 0.259 nan 8.190 nan 0.000 0.433 364 L N 4.438 125.642 121.223 -0.031 0.000 2.322 364 L HA 0.594 4.933 4.340 -0.002 0.000 0.281 364 L C -1.161 175.730 176.870 0.034 0.000 1.014 364 L CA -0.332 54.579 54.840 0.119 0.000 0.815 364 L CB 1.801 43.968 42.059 0.179 0.000 1.247 364 L HN 0.552 nan 8.230 nan 0.000 0.421 365 W N 1.453 122.894 121.300 0.236 0.000 2.538 365 W HA 0.506 5.165 4.660 -0.001 0.000 0.322 365 W C 1.007 177.720 176.519 0.323 0.000 1.028 365 W CA -0.538 56.939 57.345 0.219 0.000 1.228 365 W CB 1.883 31.421 29.460 0.129 0.000 1.356 365 W HN 0.613 nan 8.180 nan 0.000 0.452 366 G N 1.602 110.779 108.800 0.629 0.000 2.430 366 G HA2 0.369 4.328 3.960 -0.002 0.000 0.216 366 G HA3 0.369 4.328 3.960 -0.002 0.000 0.216 366 G C 0.813 175.878 174.900 0.275 0.000 1.146 366 G CA 0.667 46.055 45.100 0.480 0.000 0.793 366 G HN 1.046 nan 8.290 nan 0.000 0.537 367 G N -0.864 108.115 108.800 0.299 0.000 2.725 367 G HA2 0.118 4.077 3.960 -0.002 0.000 0.220 367 G HA3 0.118 4.077 3.960 -0.002 0.000 0.220 367 G C 0.293 175.261 174.900 0.114 0.000 1.357 367 G CA 0.329 45.535 45.100 0.176 0.000 0.866 367 G HN 1.277 nan 8.290 nan 0.000 0.548 368 T N -1.237 113.347 114.554 0.050 0.000 2.766 368 T HA 0.715 5.064 4.350 -0.002 0.000 0.295 368 T C 1.438 176.131 174.700 -0.012 0.000 1.024 368 T CA 1.248 63.350 62.100 0.003 0.000 1.018 368 T CB 1.222 70.076 68.868 -0.024 0.000 1.002 368 T HN 2.892 nan 8.240 nan 0.000 0.532 369 G N 0.320 109.084 108.800 -0.059 0.000 2.582 369 G HA2 0.054 4.013 3.960 -0.002 0.000 0.222 369 G HA3 0.054 4.013 3.960 -0.002 0.000 0.222 369 G C -0.436 174.444 174.900 -0.032 0.000 1.311 369 G CA -0.359 44.708 45.100 -0.055 0.000 0.915 369 G HN 1.181 nan 8.290 nan 0.000 0.528 370 S N 1.790 117.495 115.700 0.008 0.000 2.528 370 S HA 0.528 4.997 4.470 -0.002 0.000 0.303 370 S C -0.624 173.982 174.600 0.010 0.000 1.123 370 S CA -0.645 57.594 58.200 0.065 0.000 1.138 370 S CB 0.803 64.080 63.200 0.127 0.000 0.984 370 S HN 0.526 nan 8.310 nan 0.000 0.474 371 D N 2.197 122.584 120.400 -0.021 0.000 2.181 371 D HA 0.372 5.011 4.640 -0.002 0.000 0.248 371 D C -0.397 175.745 176.300 -0.264 0.000 1.020 371 D CA -0.186 53.705 54.000 -0.182 0.000 0.891 371 D CB 1.786 42.437 40.800 -0.249 0.000 1.187 371 D HN 0.246 nan 8.370 nan 0.000 0.443 372 T N 1.541 115.867 114.554 -0.380 0.000 2.786 372 T HA 0.378 4.727 4.350 -0.002 0.000 0.283 372 T C -0.433 174.040 174.700 -0.379 0.000 0.992 372 T CA -0.533 61.452 62.100 -0.192 0.000 0.954 372 T CB 0.298 69.161 68.868 -0.009 0.000 0.934 372 T HN 0.091 nan 8.240 nan 0.000 0.440 373 F N 2.511 122.605 119.950 0.240 0.000 2.332 373 F HA 0.475 5.002 4.527 -0.001 0.000 0.368 373 F C 0.237 176.120 175.800 0.139 0.000 1.110 373 F CA -1.018 57.079 58.000 0.162 0.000 1.087 373 F CB 0.823 39.997 39.000 0.290 0.000 1.235 373 F HN 0.190 nan 8.300 nan 0.000 0.470 374 V N 4.307 124.269 119.914 0.080 0.000 2.481 374 V HA 0.372 4.491 4.120 -0.002 0.000 0.286 374 V C -0.452 175.509 176.094 -0.221 0.000 1.042 374 V CA -0.753 61.662 62.300 0.191 0.000 0.928 374 V CB 1.190 33.272 31.823 0.431 0.000 0.986 374 V HN 0.444 nan 8.190 nan 0.000 0.462 375 F N 1.785 121.888 119.950 0.254 0.000 2.518 375 F HA 0.620 5.146 4.527 -0.001 0.000 0.323 375 F C 1.007 176.908 175.800 0.168 0.000 1.129 375 F CA -0.508 57.554 58.000 0.103 0.000 0.920 375 F CB 2.219 41.348 39.000 0.214 0.000 1.160 375 F HN 0.552 nan 8.300 nan 0.000 0.440 376 G N 1.545 110.581 108.800 0.393 0.000 2.921 376 G HA2 0.550 4.509 3.960 -0.002 0.000 0.213 376 G HA3 0.550 4.509 3.960 -0.002 0.000 0.213 376 G C -0.095 174.874 174.900 0.116 0.000 1.143 376 G CA 0.416 45.726 45.100 0.350 0.000 0.764 376 G HN 0.799 nan 8.290 nan 0.000 0.542 377 A N -0.896 121.993 122.820 0.116 0.000 2.594 377 A HA 0.579 4.898 4.320 -0.002 0.000 0.295 377 A C 0.885 178.487 177.584 0.030 0.000 1.071 377 A CA -0.282 51.763 52.037 0.013 0.000 0.685 377 A CB 0.874 19.923 19.000 0.082 0.000 1.285 377 A HN 0.207 nan 8.150 nan 0.000 0.405 378 V N 1.608 121.464 119.914 -0.096 0.000 2.324 378 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 378 V C 2.752 178.989 176.094 0.239 0.000 1.060 378 V CA 3.047 65.377 62.300 0.051 0.000 1.042 378 V CB -0.977 30.835 31.823 -0.018 0.000 0.650 378 V HN 1.230 nan 8.190 nan 0.000 0.450 379 S N -0.352 115.429 115.700 0.134 0.000 2.493 379 S HA -0.239 4.230 4.470 -0.002 0.000 0.243 379 S C 1.472 176.160 174.600 0.148 0.000 0.991 379 S CA 1.485 59.759 58.200 0.123 0.000 0.957 379 S CB -0.573 62.680 63.200 0.088 0.000 0.756 379 S HN 0.584 nan 8.310 nan 0.000 0.521 380 D N 1.408 121.936 120.400 0.214 0.000 2.144 380 D HA 0.067 4.706 4.640 -0.002 0.000 0.199 380 D C 0.528 176.960 176.300 0.220 0.000 0.984 380 D CA 1.155 55.292 54.000 0.228 0.000 0.834 380 D CB -0.090 40.913 40.800 0.339 0.000 0.955 380 D HN 0.436 nan 8.370 nan 0.000 0.465 381 S N -0.367 115.444 115.700 0.184 0.000 2.461 381 S HA 0.285 4.754 4.470 -0.002 0.000 0.216 381 S C -0.471 173.969 174.600 -0.266 0.000 1.201 381 S CA -0.678 57.453 58.200 -0.115 0.000 1.171 381 S CB 0.293 63.267 63.200 -0.375 0.000 1.169 381 S HN 0.182 nan 8.310 nan 0.000 0.456 382 T N 2.234 116.729 114.554 -0.097 0.000 2.912 382 T HA 0.585 4.934 4.350 -0.002 0.000 0.280 382 T C -2.097 172.545 174.700 -0.096 0.000 0.989 382 T CA -1.844 60.221 62.100 -0.059 0.000 0.995 382 T CB 0.990 69.864 68.868 0.009 0.000 1.077 382 T HN 0.157 nan 8.240 nan 0.000 0.531 383 P HA 0.008 nan 4.420 nan 0.000 0.215 383 P C 1.662 178.935 177.300 -0.044 0.000 1.153 383 P CA 1.957 65.024 63.100 -0.056 0.000 0.853 383 P CB -0.233 31.450 31.700 -0.028 0.000 0.788 384 K N -0.982 119.401 120.400 -0.028 0.000 2.432 384 K HA 0.388 4.707 4.320 -0.002 0.000 0.196 384 K C 1.272 177.860 176.600 -0.020 0.000 1.038 384 K CA 1.310 57.585 56.287 -0.020 0.000 0.986 384 K CB -0.821 31.674 32.500 -0.009 0.000 0.782 384 K HN 0.269 nan 8.250 nan 0.000 0.485 385 A N 0.175 122.978 122.820 -0.028 0.000 3.409 385 A HA 0.674 4.993 4.320 -0.002 0.000 0.282 385 A C 0.014 177.572 177.584 -0.043 0.000 1.064 385 A CA -0.024 52.000 52.037 -0.021 0.000 0.889 385 A CB -0.057 18.943 19.000 0.000 0.000 1.251 385 A HN 0.762 nan 8.150 nan 0.000 0.538 386 A N 0.756 123.534 122.820 -0.070 0.000 2.327 386 A HA 0.614 4.933 4.320 -0.002 0.000 0.283 386 A C -0.182 177.357 177.584 -0.076 0.000 1.127 386 A CA -0.315 51.653 52.037 -0.115 0.000 0.810 386 A CB 0.218 19.129 19.000 -0.148 0.000 1.066 386 A HN 0.533 nan 8.150 nan 0.000 0.492 387 D N 0.122 120.485 120.400 -0.062 0.000 2.360 387 D HA 0.432 5.071 4.640 -0.002 0.000 0.242 387 D C -0.297 175.961 176.300 -0.069 0.000 1.184 387 D CA 0.426 54.425 54.000 -0.002 0.000 0.930 387 D CB 1.119 42.006 40.800 0.144 0.000 1.161 387 D HN 0.491 nan 8.370 nan 0.000 0.447 388 I N 0.314 120.832 120.570 -0.086 0.000 2.569 388 I HA 0.364 4.533 4.170 -0.002 0.000 0.290 388 I C -1.304 174.677 176.117 -0.226 0.000 1.088 388 I CA -0.744 60.464 61.300 -0.154 0.000 1.047 388 I CB 1.186 39.097 38.000 -0.147 0.000 1.237 388 I HN 0.209 nan 8.210 nan 0.000 0.421 389 I N 8.339 128.732 120.570 -0.296 0.000 2.306 389 I HA 0.283 4.452 4.170 -0.002 0.000 0.288 389 I C 0.868 176.749 176.117 -0.393 0.000 1.036 389 I CA -0.672 60.373 61.300 -0.425 0.000 1.221 389 I CB 1.151 38.815 38.000 -0.560 0.000 1.385 389 I HN 0.540 nan 8.210 nan 0.000 0.472 390 K N 3.627 123.649 120.400 -0.630 0.000 2.439 390 K HA -0.064 4.255 4.320 -0.002 0.000 0.197 390 K C 0.231 176.515 176.600 -0.526 0.000 1.041 390 K CA 0.741 56.525 56.287 -0.838 0.000 0.970 390 K CB -0.114 31.182 32.500 -2.007 0.000 0.773 390 K HN 0.723 nan 8.250 nan 0.000 0.479 391 D N -1.760 118.503 120.400 -0.228 0.000 2.914 391 D HA -0.023 4.616 4.640 -0.002 0.000 0.349 391 D C -0.430 175.936 176.300 0.110 0.000 1.540 391 D CA -0.666 53.355 54.000 0.036 0.000 0.778 391 D CB -1.212 39.730 40.800 0.236 0.000 1.213 391 D HN -0.157 nan 8.370 nan 0.000 0.451 392 F N 2.151 122.066 119.950 -0.058 0.000 2.602 392 F HA 0.157 4.684 4.527 -0.001 0.000 0.385 392 F C 0.447 176.291 175.800 0.074 0.000 1.063 392 F CA 0.672 58.672 58.000 0.001 0.000 1.233 392 F CB 0.672 39.616 39.000 -0.093 0.000 1.067 392 F HN -0.024 nan 8.300 nan 0.000 0.564 393 Q N 5.219 124.770 119.800 -0.415 0.000 2.462 393 Q HA 0.185 4.524 4.340 -0.002 0.000 0.247 393 Q C -0.080 175.792 176.000 -0.214 0.000 1.044 393 Q CA -0.663 55.054 55.803 -0.144 0.000 0.803 393 Q CB 1.439 30.181 28.738 0.006 0.000 1.190 393 Q HN 0.689 nan 8.270 nan 0.000 0.507 394 S N 1.044 116.742 115.700 -0.002 0.000 2.558 394 S HA 0.220 4.689 4.470 -0.002 0.000 0.287 394 S C 1.358 176.029 174.600 0.118 0.000 1.321 394 S CA 1.484 59.761 58.200 0.128 0.000 1.048 394 S CB 0.230 63.520 63.200 0.151 0.000 0.844 394 S HN 0.984 nan 8.310 nan 0.000 0.512 395 G N 2.945 111.846 108.800 0.168 0.000 2.234 395 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 395 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 395 G C 0.439 174.957 174.900 -0.637 0.000 0.987 395 G CA 0.732 45.717 45.100 -0.191 0.000 0.625 395 G HN 0.684 nan 8.290 nan 0.000 0.532 396 F N 0.615 120.562 119.950 -0.006 0.000 2.496 396 F HA 0.339 4.865 4.527 -0.002 0.000 0.274 396 F C 1.177 176.939 175.800 -0.064 0.000 0.924 396 F CA 0.087 58.064 58.000 -0.039 0.000 1.147 396 F CB 0.120 39.087 39.000 -0.054 0.000 0.969 396 F HN -0.051 nan 8.300 nan 0.000 0.749 397 D N 1.138 121.516 120.400 -0.037 0.000 2.383 397 D HA 0.529 5.167 4.640 -0.002 0.000 0.248 397 D C 0.135 176.490 176.300 0.091 0.000 1.170 397 D CA 0.202 54.144 54.000 -0.098 0.000 0.977 397 D CB 0.877 41.400 40.800 -0.463 0.000 1.120 397 D HN 0.122 nan 8.370 nan 0.000 0.481 398 K N 0.262 120.866 120.400 0.339 0.000 2.502 398 K HA 0.610 4.929 4.320 -0.002 0.000 0.257 398 K C -0.789 176.202 176.600 0.653 0.000 0.938 398 K CA -0.678 55.886 56.287 0.462 0.000 0.819 398 K CB 1.005 33.674 32.500 0.282 0.000 1.333 398 K HN 0.464 nan 8.250 nan 0.000 0.434 399 I N 2.410 123.328 120.570 0.581 0.000 2.355 399 I HA 0.260 4.429 4.170 -0.002 0.000 0.288 399 I C -0.779 175.612 176.117 0.457 0.000 0.999 399 I CA -0.728 60.919 61.300 0.578 0.000 1.163 399 I CB 1.826 40.053 38.000 0.379 0.000 1.316 399 I HN 0.725 nan 8.210 nan 0.000 0.454 400 D N 7.794 128.492 120.400 0.496 0.000 2.349 400 D HA 0.328 4.967 4.640 -0.002 0.000 0.232 400 D C 0.096 176.625 176.300 0.382 0.000 1.071 400 D CA -0.259 53.965 54.000 0.374 0.000 0.832 400 D CB 1.578 42.573 40.800 0.326 0.000 1.086 400 D HN 0.460 nan 8.370 nan 0.000 0.504 401 L N 3.040 124.408 121.223 0.242 0.000 2.959 401 L HA 0.070 4.409 4.340 -0.002 0.000 0.259 401 L C 2.254 179.136 176.870 0.019 0.000 1.185 401 L CA -0.068 54.843 54.840 0.118 0.000 0.998 401 L CB 0.223 42.323 42.059 0.069 0.000 1.337 401 L HN 0.392 nan 8.230 nan 0.000 0.555 402 T N -2.038 112.546 114.554 0.050 0.000 2.778 402 T HA -0.221 4.128 4.350 -0.002 0.000 0.269 402 T C 1.957 176.558 174.700 -0.164 0.000 1.050 402 T CA 1.302 63.396 62.100 -0.010 0.000 1.137 402 T CB -0.121 68.781 68.868 0.058 0.000 0.860 402 T HN 0.326 nan 8.240 nan 0.000 0.468 403 A N 1.152 123.751 122.820 -0.367 0.000 1.972 403 A HA 0.164 4.483 4.320 -0.002 0.000 0.219 403 A C 2.329 179.673 177.584 -0.399 0.000 1.169 403 A CA 1.232 52.835 52.037 -0.724 0.000 0.635 403 A CB -0.642 17.535 19.000 -1.372 0.000 0.810 403 A HN 0.643 nan 8.150 nan 0.000 0.446 404 I N -0.581 119.797 120.570 -0.320 0.000 2.296 404 I HA -0.126 4.043 4.170 -0.002 0.000 0.242 404 I C 2.684 178.650 176.117 -0.251 0.000 1.087 404 I CA 1.649 62.722 61.300 -0.378 0.000 1.393 404 I CB -0.473 37.113 38.000 -0.689 0.000 1.093 404 I HN 0.451 nan 8.210 nan 0.000 0.421 405 T N -2.236 112.246 114.554 -0.120 0.000 3.088 405 T HA 0.020 4.369 4.350 -0.002 0.000 0.259 405 T C 0.969 175.658 174.700 -0.019 0.000 1.122 405 T CA 0.037 62.137 62.100 0.000 0.000 1.095 405 T CB -0.239 68.674 68.868 0.075 0.000 0.930 405 T HN 0.246 nan 8.240 nan 0.000 0.508 406 K N 0.959 121.326 120.400 -0.054 0.000 3.016 406 K HA -0.139 4.180 4.320 -0.002 0.000 0.262 406 K C -0.106 176.495 176.600 0.002 0.000 1.043 406 K CA 0.449 56.716 56.287 -0.033 0.000 0.761 406 K CB -1.339 31.143 32.500 -0.030 0.000 1.230 406 K HN 0.323 nan 8.250 nan 0.000 0.485 407 L N -3.419 117.812 121.223 0.014 0.000 4.937 407 L HA -0.214 4.124 4.340 -0.002 0.000 0.422 407 L C 1.710 178.598 176.870 0.030 0.000 1.059 407 L CA 1.816 56.676 54.840 0.033 0.000 1.111 407 L CB -2.354 39.728 42.059 0.039 0.000 2.033 407 L HN 0.606 nan 8.230 nan 0.000 0.708 408 G N -0.501 108.313 108.800 0.023 0.000 2.535 408 G HA2 0.330 4.289 3.960 -0.002 0.000 0.218 408 G HA3 0.330 4.289 3.960 -0.002 0.000 0.218 408 G C 1.100 176.008 174.900 0.012 0.000 1.122 408 G CA 1.089 46.200 45.100 0.018 0.000 0.769 408 G HN 1.378 nan 8.290 nan 0.000 0.549 409 G N -1.476 107.333 108.800 0.015 0.000 2.756 409 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.678 409 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.678 409 G C -0.623 174.232 174.900 -0.075 0.000 1.349 409 G CA -0.399 44.699 45.100 -0.004 0.000 0.847 409 G HN 0.605 nan 8.290 nan 0.000 0.548 410 L N -0.226 120.891 121.223 -0.177 0.000 2.309 410 L HA 0.666 5.005 4.340 -0.002 0.000 0.261 410 L C 0.007 176.609 176.870 -0.447 0.000 1.021 410 L CA -1.194 53.407 54.840 -0.398 0.000 0.823 410 L CB 2.348 43.971 42.059 -0.728 0.000 1.366 410 L HN 0.642 nan 8.230 nan 0.000 0.423 411 N N 0.655 119.087 118.700 -0.447 0.000 2.626 411 N HA 0.355 5.094 4.740 -0.002 0.000 0.242 411 N C -1.390 173.918 175.510 -0.337 0.000 1.005 411 N CA -0.325 52.552 53.050 -0.287 0.000 0.905 411 N CB 0.296 38.692 38.487 -0.151 0.000 1.128 411 N HN 0.264 nan 8.380 nan 0.000 0.512 412 F N 3.138 123.056 119.950 -0.053 0.000 2.471 412 F HA 0.226 4.751 4.527 -0.002 0.000 0.365 412 F C 0.961 176.708 175.800 -0.088 0.000 1.095 412 F CA -0.274 57.680 58.000 -0.077 0.000 1.174 412 F CB 0.394 39.353 39.000 -0.068 0.000 1.105 412 F HN 0.133 nan 8.300 nan 0.000 0.535 413 V N -0.446 119.484 119.914 0.026 0.000 3.158 413 V HA 0.513 4.632 4.120 -0.002 0.000 0.311 413 V C -0.135 175.899 176.094 -0.098 0.000 1.181 413 V CA -0.846 61.427 62.300 -0.045 0.000 1.054 413 V CB 2.063 33.834 31.823 -0.086 0.000 1.085 413 V HN 0.456 nan 8.190 nan 0.000 0.446 414 D N 0.767 121.106 120.400 -0.102 0.000 2.346 414 D HA 0.498 5.136 4.640 -0.002 0.000 0.206 414 D C 0.553 176.748 176.300 -0.176 0.000 1.001 414 D CA 1.536 55.466 54.000 -0.117 0.000 0.871 414 D CB 1.081 41.839 40.800 -0.070 0.000 0.943 414 D HN 1.017 nan 8.370 nan 0.000 0.518 415 A N 0.016 122.716 122.820 -0.200 0.000 2.540 415 A HA 0.469 4.788 4.320 -0.002 0.000 0.297 415 A C -1.056 176.411 177.584 -0.195 0.000 1.056 415 A CA -0.743 51.164 52.037 -0.216 0.000 0.700 415 A CB 0.469 19.422 19.000 -0.078 0.000 1.280 415 A HN -0.051 nan 8.150 nan 0.000 0.398 416 F N 1.615 121.562 119.950 -0.005 0.000 2.602 416 F HA 0.160 4.686 4.527 -0.002 0.000 0.385 416 F C 2.023 177.831 175.800 0.014 0.000 1.063 416 F CA 1.354 59.350 58.000 -0.007 0.000 1.233 416 F CB 0.976 39.966 39.000 -0.016 0.000 1.067 416 F HN 0.673 nan 8.300 nan 0.000 0.564 417 T N -0.710 113.984 114.554 0.232 0.000 3.105 417 T HA 0.351 4.699 4.350 -0.002 0.000 0.253 417 T C 1.428 176.249 174.700 0.203 0.000 1.047 417 T CA 0.181 62.400 62.100 0.198 0.000 0.944 417 T CB 0.195 69.186 68.868 0.205 0.000 1.016 417 T HN 1.064 nan 8.240 nan 0.000 0.544 418 G N 1.136 110.020 108.800 0.140 0.000 2.199 418 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.254 418 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.254 418 G C -0.035 174.809 174.900 -0.094 0.000 0.982 418 G CA -0.031 45.067 45.100 -0.002 0.000 0.632 418 G HN 0.703 nan 8.290 nan 0.000 0.529 419 H N 0.907 119.988 119.070 0.018 0.000 2.502 419 H HA 0.569 5.123 4.556 -0.002 0.000 0.327 419 H C 0.817 176.133 175.328 -0.019 0.000 1.099 419 H CA 0.160 56.207 56.048 -0.001 0.000 1.323 419 H CB 1.538 31.299 29.762 -0.001 0.000 1.450 419 H HN 0.508 nan 8.280 nan 0.000 0.502 420 A N 1.757 124.608 122.820 0.052 0.000 2.477 420 A HA 0.403 4.722 4.320 -0.002 0.000 0.246 420 A C 1.365 178.943 177.584 -0.009 0.000 1.078 420 A CA 0.627 52.667 52.037 0.006 0.000 0.770 420 A CB -0.253 18.756 19.000 0.016 0.000 1.011 420 A HN 1.004 nan 8.150 nan 0.000 0.494 421 G N 1.869 110.608 108.800 -0.101 0.000 2.194 421 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.236 421 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.236 421 G C -0.070 174.705 174.900 -0.208 0.000 0.987 421 G CA 0.190 45.189 45.100 -0.170 0.000 0.635 421 G HN 0.800 nan 8.290 nan 0.000 0.520 422 D N 1.402 121.752 120.400 -0.084 0.000 2.424 422 D HA 0.600 5.239 4.640 -0.002 0.000 0.244 422 D C 0.546 176.838 176.300 -0.014 0.000 1.134 422 D CA 1.414 55.404 54.000 -0.016 0.000 0.881 422 D CB 1.365 42.292 40.800 0.212 0.000 1.191 422 D HN 0.946 nan 8.370 nan 0.000 0.445 423 A N 2.443 125.162 122.820 -0.169 0.000 2.515 423 A HA 0.715 5.034 4.320 -0.002 0.000 0.298 423 A C -0.879 176.654 177.584 -0.084 0.000 1.059 423 A CA -0.676 51.282 52.037 -0.131 0.000 0.698 423 A CB 1.194 19.961 19.000 -0.389 0.000 1.289 423 A HN 0.491 nan 8.150 nan 0.000 0.404 424 I N 1.910 122.438 120.570 -0.070 0.000 2.439 424 I HA 0.370 4.539 4.170 -0.002 0.000 0.285 424 I C -0.882 175.228 176.117 -0.010 0.000 1.021 424 I CA -0.874 60.357 61.300 -0.115 0.000 1.091 424 I CB 1.999 39.768 38.000 -0.386 0.000 1.242 424 I HN 0.312 nan 8.210 nan 0.000 0.439 425 V N 5.316 125.227 119.914 -0.005 0.000 2.370 425 V HA 0.453 4.572 4.120 -0.002 0.000 0.279 425 V C 0.135 176.158 176.094 -0.119 0.000 1.029 425 V CA -0.108 62.139 62.300 -0.089 0.000 0.870 425 V CB 1.429 33.133 31.823 -0.198 0.000 0.984 425 V HN 0.780 nan 8.190 nan 0.000 0.451 426 S N 3.497 119.117 115.700 -0.133 0.000 2.634 426 S HA 0.817 5.286 4.470 -0.002 0.000 0.296 426 S C -1.528 172.949 174.600 -0.205 0.000 1.104 426 S CA -0.553 57.549 58.200 -0.164 0.000 0.920 426 S CB 2.118 65.221 63.200 -0.163 0.000 1.111 426 S HN 0.645 nan 8.310 nan 0.000 0.493 427 Y N 1.515 121.535 120.300 -0.468 0.000 2.513 427 Y HA 0.441 4.990 4.550 -0.001 0.000 0.340 427 Y C -1.461 174.109 175.900 -0.551 0.000 1.055 427 Y CA -0.980 56.834 58.100 -0.476 0.000 1.020 427 Y CB 1.265 39.584 38.460 -0.236 0.000 1.301 427 Y HN 0.742 nan 8.280 nan 0.000 0.453 428 H N 5.073 123.786 119.070 -0.594 0.000 2.736 428 H HA 0.291 4.846 4.556 -0.002 0.000 0.271 428 H C 0.992 175.830 175.328 -0.817 0.000 1.184 428 H CA 0.428 56.170 56.048 -0.511 0.000 1.378 428 H CB 1.217 30.821 29.762 -0.262 0.000 1.428 428 H HN 0.967 nan 8.280 nan 0.000 0.500 429 Q N 2.435 121.765 119.800 -0.784 0.000 2.133 429 Q HA -0.207 4.132 4.340 -0.002 0.000 0.208 429 Q C 2.353 178.206 176.000 -0.246 0.000 0.991 429 Q CA 2.248 57.712 55.803 -0.565 0.000 0.867 429 Q CB -0.612 28.002 28.738 -0.207 0.000 0.911 429 Q HN 0.725 nan 8.270 nan 0.000 0.417 430 A N 0.952 123.677 122.820 -0.160 0.000 1.908 430 A HA -0.062 4.257 4.320 -0.002 0.000 0.218 430 A C 2.450 179.994 177.584 -0.067 0.000 1.181 430 A CA 2.460 54.448 52.037 -0.083 0.000 0.627 430 A CB -0.316 18.644 19.000 -0.066 0.000 0.818 430 A HN 1.190 nan 8.150 nan 0.000 0.445 431 S N -1.945 113.706 115.700 -0.081 0.000 2.554 431 S HA 0.183 4.651 4.470 -0.002 0.000 0.226 431 S C 0.544 175.131 174.600 -0.020 0.000 0.980 431 S CA 0.468 58.644 58.200 -0.041 0.000 0.939 431 S CB -0.325 62.854 63.200 -0.036 0.000 0.832 431 S HN 0.607 nan 8.310 nan 0.000 0.486 432 N N 1.439 120.103 118.700 -0.061 0.000 2.696 432 N HA -0.206 4.533 4.740 -0.002 0.000 0.249 432 N C -0.241 175.361 175.510 0.154 0.000 1.090 432 N CA 0.819 53.919 53.050 0.083 0.000 0.716 432 N CB -1.543 37.029 38.487 0.142 0.000 1.020 432 N HN 0.846 nan 8.380 nan 0.000 0.548 433 A N -0.498 122.347 122.820 0.042 0.000 2.292 433 A HA 0.781 5.100 4.320 -0.002 0.000 0.319 433 A C 0.895 178.547 177.584 0.113 0.000 1.206 433 A CA 0.169 52.267 52.037 0.102 0.000 0.835 433 A CB 1.189 20.267 19.000 0.131 0.000 1.164 433 A HN 0.508 nan 8.150 nan 0.000 0.505 434 G N 0.229 109.080 108.800 0.084 0.000 2.644 434 G HA2 0.713 4.672 3.960 -0.002 0.000 0.307 434 G HA3 0.713 4.672 3.960 -0.002 0.000 0.307 434 G C -0.419 174.421 174.900 -0.100 0.000 1.250 434 G CA 0.038 45.138 45.100 0.000 0.000 0.996 434 G HN 1.837 nan 8.290 nan 0.000 0.489 435 S N -1.380 114.232 115.700 -0.147 0.000 2.543 435 S HA 0.568 5.037 4.470 -0.002 0.000 0.274 435 S C -1.834 172.687 174.600 -0.132 0.000 1.149 435 S CA -0.722 57.399 58.200 -0.132 0.000 0.866 435 S CB 1.720 64.890 63.200 -0.051 0.000 1.111 435 S HN 1.341 nan 8.310 nan 0.000 0.457 436 L N 1.941 123.090 121.223 -0.122 0.000 2.372 436 L HA 0.625 4.964 4.340 -0.002 0.000 0.274 436 L C -0.859 176.018 176.870 0.013 0.000 0.988 436 L CA -0.004 54.812 54.840 -0.040 0.000 0.833 436 L CB 1.499 43.543 42.059 -0.025 0.000 1.236 436 L HN 0.897 nan 8.230 nan 0.000 0.410 437 Q N 3.717 123.572 119.800 0.092 0.000 2.306 437 Q HA 0.844 5.183 4.340 -0.002 0.000 0.265 437 Q C -1.426 174.758 176.000 0.307 0.000 1.022 437 Q CA -1.002 54.924 55.803 0.206 0.000 0.853 437 Q CB 3.138 32.059 28.738 0.305 0.000 1.327 437 Q HN 0.526 nan 8.270 nan 0.000 0.449 438 V N 0.789 120.862 119.914 0.264 0.000 2.971 438 V HA 0.258 4.377 4.120 -0.002 0.000 0.309 438 V C -1.362 174.583 176.094 -0.249 0.000 1.130 438 V CA -0.796 61.485 62.300 -0.031 0.000 0.964 438 V CB 2.319 33.815 31.823 -0.545 0.000 1.029 438 V HN 0.761 nan 8.190 nan 0.000 0.427 439 D N 1.843 122.007 120.400 -0.393 0.000 2.458 439 D HA 0.391 5.030 4.640 -0.002 0.000 0.258 439 D C 0.287 176.398 176.300 -0.314 0.000 1.134 439 D CA -0.358 53.364 54.000 -0.464 0.000 0.915 439 D CB 0.666 41.061 40.800 -0.675 0.000 1.028 439 D HN 0.264 nan 8.370 nan 0.000 0.508 440 F N 1.207 121.096 119.950 -0.102 0.000 2.163 440 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 440 F C 2.709 178.464 175.800 -0.076 0.000 1.094 440 F CA 1.202 59.148 58.000 -0.090 0.000 1.290 440 F CB -0.330 38.609 39.000 -0.101 0.000 1.017 440 F HN 0.373 nan 8.300 nan 0.000 0.483 441 S N -0.664 115.098 115.700 0.103 0.000 2.453 441 S HA 0.169 4.638 4.470 -0.002 0.000 0.231 441 S C 1.794 176.384 174.600 -0.016 0.000 1.005 441 S CA 0.593 58.814 58.200 0.035 0.000 0.949 441 S CB -0.572 62.637 63.200 0.014 0.000 0.774 441 S HN 0.615 nan 8.310 nan 0.000 0.510 442 G N -0.118 108.648 108.800 -0.056 0.000 2.171 442 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.238 442 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.238 442 G C 0.546 175.392 174.900 -0.091 0.000 1.039 442 G CA 0.666 45.722 45.100 -0.073 0.000 0.759 442 G HN 1.095 nan 8.290 nan 0.000 0.501 443 Q N -0.512 119.224 119.800 -0.106 0.000 2.403 443 Q HA 0.578 4.917 4.340 -0.002 0.000 0.203 443 Q C 2.626 178.565 176.000 -0.101 0.000 0.932 443 Q CA 1.588 57.335 55.803 -0.093 0.000 0.945 443 Q CB -0.131 28.558 28.738 -0.082 0.000 1.045 443 Q HN 2.545 nan 8.270 nan 0.000 0.511 444 G N -1.541 107.182 108.800 -0.129 0.000 2.141 444 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.242 444 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.242 444 G C 0.223 175.042 174.900 -0.136 0.000 0.982 444 G CA 0.507 45.563 45.100 -0.073 0.000 0.662 444 G HN 1.430 nan 8.290 nan 0.000 0.527 445 V N -0.564 119.133 119.914 -0.362 0.000 3.147 445 V HA 0.845 4.964 4.120 -0.002 0.000 0.306 445 V C 0.259 175.893 176.094 -0.765 0.000 1.209 445 V CA -0.051 61.993 62.300 -0.427 0.000 1.023 445 V CB 1.999 33.724 31.823 -0.164 0.000 1.059 445 V HN 1.709 nan 8.190 nan 0.000 0.435 446 A N 2.560 124.955 122.820 -0.708 0.000 2.488 446 A HA 0.472 4.791 4.320 -0.002 0.000 0.249 446 A C 0.381 177.851 177.584 -0.190 0.000 1.083 446 A CA 0.591 52.337 52.037 -0.485 0.000 0.768 446 A CB 0.022 19.004 19.000 -0.031 0.000 1.017 446 A HN 1.042 nan 8.150 nan 0.000 0.496 447 D N 0.439 120.789 120.400 -0.084 0.000 2.469 447 D HA 0.187 4.826 4.640 -0.002 0.000 0.213 447 D C -0.341 176.078 176.300 0.199 0.000 1.135 447 D CA 0.002 54.030 54.000 0.046 0.000 0.834 447 D CB 0.078 40.916 40.800 0.063 0.000 1.009 447 D HN 0.292 nan 8.370 nan 0.000 0.507 448 F N 0.827 120.798 119.950 0.035 0.000 2.561 448 F HA 0.601 5.127 4.527 -0.002 0.000 0.313 448 F C -2.083 173.718 175.800 0.002 0.000 1.126 448 F CA -1.364 56.681 58.000 0.074 0.000 0.918 448 F CB 1.961 41.131 39.000 0.283 0.000 1.199 448 F HN -0.149 nan 8.300 nan 0.000 0.444 449 L N 6.752 127.594 121.223 -0.634 0.000 2.482 449 L HA 0.839 5.178 4.340 -0.002 0.000 0.263 449 L C -1.968 174.486 176.870 -0.693 0.000 0.957 449 L CA -0.556 53.996 54.840 -0.481 0.000 0.836 449 L CB 2.209 44.138 42.059 -0.217 0.000 1.324 449 L HN 0.422 nan 8.230 nan 0.000 0.406 450 V N 2.734 122.336 119.914 -0.520 0.000 2.638 450 V HA 0.708 4.827 4.120 -0.002 0.000 0.306 450 V C -0.118 175.819 176.094 -0.262 0.000 1.052 450 V CA -0.162 61.880 62.300 -0.431 0.000 0.885 450 V CB 2.181 33.721 31.823 -0.472 0.000 0.999 450 V HN 0.900 nan 8.190 nan 0.000 0.424 451 T N 0.575 115.006 114.554 -0.204 0.000 2.945 451 T HA 0.885 5.233 4.350 -0.002 0.000 0.286 451 T C -0.144 174.443 174.700 -0.189 0.000 1.025 451 T CA -0.403 61.602 62.100 -0.158 0.000 1.039 451 T CB 1.997 70.802 68.868 -0.104 0.000 1.068 451 T HN 0.913 nan 8.240 nan 0.000 0.497 452 T N -1.734 112.721 114.554 -0.165 0.000 2.841 452 T HA 0.651 5.000 4.350 -0.002 0.000 0.296 452 T C -1.108 173.545 174.700 -0.079 0.000 1.166 452 T CA -0.834 61.163 62.100 -0.173 0.000 1.007 452 T CB 1.421 70.135 68.868 -0.256 0.000 1.253 452 T HN 0.604 nan 8.240 nan 0.000 0.511 453 V N 1.423 121.300 119.914 -0.062 0.000 2.357 453 V HA 0.795 4.913 4.120 -0.002 0.000 0.284 453 V C 0.705 176.841 176.094 0.070 0.000 1.018 453 V CA 0.647 62.943 62.300 -0.006 0.000 0.841 453 V CB 0.311 32.095 31.823 -0.066 0.000 0.991 453 V HN 1.640 nan 8.190 nan 0.000 0.437 454 G N 4.237 113.118 108.800 0.135 0.000 2.770 454 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.686 454 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.686 454 G C -0.839 174.115 174.900 0.090 0.000 1.180 454 G CA -0.682 44.506 45.100 0.147 0.000 0.767 454 G HN 0.794 nan 8.290 nan 0.000 0.646 455 Q N -0.590 119.136 119.800 -0.125 0.000 2.364 455 Q HA 0.505 4.844 4.340 -0.002 0.000 0.267 455 Q C 0.188 176.108 176.000 -0.132 0.000 0.999 455 Q CA -0.205 55.337 55.803 -0.434 0.000 0.886 455 Q CB 1.465 29.644 28.738 -0.931 0.000 1.243 455 Q HN 1.465 nan 8.270 nan 0.000 0.415 456 V N 2.817 122.582 119.914 -0.248 0.000 2.555 456 V HA 0.867 4.986 4.120 -0.002 0.000 0.302 456 V C -1.170 174.721 176.094 -0.338 0.000 1.038 456 V CA -0.184 61.965 62.300 -0.253 0.000 0.887 456 V CB 1.431 32.922 31.823 -0.553 0.000 0.991 456 V HN 0.894 nan 8.190 nan 0.000 0.434 457 A N 3.669 126.227 122.820 -0.435 0.000 2.330 457 A HA 0.649 4.968 4.320 -0.002 0.000 0.329 457 A C 1.155 178.310 177.584 -0.716 0.000 1.135 457 A CA 0.110 51.701 52.037 -0.743 0.000 0.817 457 A CB 1.580 19.668 19.000 -1.520 0.000 1.269 457 A HN 1.487 nan 8.150 nan 0.000 0.469 458 T N -1.331 112.759 114.554 -0.772 0.000 2.803 458 T HA -0.266 4.083 4.350 -0.002 0.000 0.269 458 T C 1.378 175.786 174.700 -0.488 0.000 1.052 458 T CA 2.326 63.834 62.100 -0.987 0.000 1.136 458 T CB -0.838 67.284 68.868 -1.243 0.000 0.864 458 T HN 1.021 nan 8.240 nan 0.000 0.467 459 Y N 1.286 121.455 120.300 -0.218 0.000 2.632 459 Y HA 0.299 4.848 4.550 -0.001 0.000 0.301 459 Y C 1.124 177.020 175.900 -0.006 0.000 1.172 459 Y CA -0.449 57.599 58.100 -0.087 0.000 1.328 459 Y CB -0.796 37.615 38.460 -0.082 0.000 1.016 459 Y HN 0.170 nan 8.280 nan 0.000 0.529 460 D N 0.804 121.248 120.400 0.074 0.000 2.349 460 D HA 0.185 4.824 4.640 -0.002 0.000 0.214 460 D C 0.097 176.554 176.300 0.262 0.000 1.063 460 D CA 0.308 54.461 54.000 0.256 0.000 0.847 460 D CB 0.454 41.470 40.800 0.359 0.000 0.933 460 D HN 0.380 nan 8.370 nan 0.000 0.513 461 I N 1.074 121.749 120.570 0.175 0.000 2.359 461 I HA 0.160 4.329 4.170 -0.002 0.000 0.294 461 I C -0.230 176.035 176.117 0.247 0.000 0.987 461 I CA -0.755 60.689 61.300 0.240 0.000 1.225 461 I CB 2.299 40.479 38.000 0.299 0.000 1.366 461 I HN -0.395 nan 8.210 nan 0.000 0.466 462 V N 6.035 126.095 119.914 0.243 0.000 2.334 462 V HA 0.844 4.963 4.120 -0.002 0.000 0.281 462 V C 0.155 176.358 176.094 0.183 0.000 1.016 462 V CA -0.187 62.235 62.300 0.202 0.000 0.832 462 V CB 0.832 32.772 31.823 0.195 0.000 0.999 462 V HN 0.923 nan 8.190 nan 0.000 0.439 463 A N 0.000 122.911 122.820 0.152 0.000 2.254 463 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 463 A CA 0.000 52.104 52.037 0.111 0.000 0.836 463 A CB 0.000 19.061 19.000 0.101 0.000 0.831 463 A HN 0.000 nan 8.150 nan 0.000 0.486