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 3lot_1_D DATA FIRST_RESID 2 DATA SEQUENCE RKDDVVIVTC AITGAIHTPS XSPYLPVTPD QIVEEAVKAA EAGAGXVHIH DATA SEQUENCE ARDPKDGRPT TDVEVFRYIC REIKKQSDVV INVTTGGGGT LGIPVEERAK DATA SEQUENCE VVPALKPEIA TFNXGSXNFA IHPLLKKYKE FKYDWEPEYL EXTRDIVFRN DATA SEQUENCE TFKDLEALSR IFKENDTKPE LECYDIGQIY NTAFXFHEGY LEPPLRLQFI DATA SEQUENCE HGILGGIGTA VEDVLFXKQT ADRLIGRENY TWSLVGAGRF QXPLGTLAVI DATA SEQUENCE XGGDVRVGLE DSLYIERGKL AKSNAEQVEK XVRIVKELGK RPATPDEVRE DATA SEQUENCE ILGLKGKERV NF 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.278 176.300 -0.037 0.000 0.893 2 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 2 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 3 K N 0.426 120.805 120.400 -0.035 0.000 2.401 3 K HA 0.138 4.458 4.320 0.000 0.000 0.278 3 K C 0.847 177.424 176.600 -0.038 0.000 1.018 3 K CA 0.989 57.258 56.287 -0.031 0.000 0.981 3 K CB 0.792 33.275 32.500 -0.027 0.000 0.933 3 K HN 0.767 nan 8.250 nan 0.000 0.477 4 D N 2.549 122.930 120.400 -0.031 0.000 2.378 4 D HA -0.114 4.526 4.640 0.000 0.000 0.227 4 D C 0.789 177.068 176.300 -0.035 0.000 1.012 4 D CA 1.044 55.024 54.000 -0.033 0.000 0.905 4 D CB -0.190 40.597 40.800 -0.021 0.000 0.895 4 D HN 0.707 nan 8.370 nan 0.000 0.532 5 D N -0.881 119.499 120.400 -0.034 0.000 2.503 5 D HA 0.135 4.775 4.640 0.000 0.000 0.218 5 D C -0.181 176.097 176.300 -0.037 0.000 1.183 5 D CA 0.019 54.000 54.000 -0.032 0.000 0.827 5 D CB 0.280 41.066 40.800 -0.022 0.000 1.034 5 D HN 0.254 nan 8.370 nan 0.000 0.510 6 V N 1.437 121.324 119.914 -0.046 0.000 2.370 6 V HA 0.350 4.470 4.120 0.000 0.000 0.283 6 V C -0.022 176.030 176.094 -0.070 0.000 1.023 6 V CA -0.806 61.465 62.300 -0.049 0.000 0.857 6 V CB 1.909 33.707 31.823 -0.043 0.000 0.985 6 V HN -0.035 nan 8.190 nan 0.000 0.443 7 V N 6.277 126.150 119.914 -0.069 0.000 2.417 7 V HA 0.449 4.569 4.120 0.000 0.000 0.291 7 V C 0.086 176.133 176.094 -0.078 0.000 1.024 7 V CA -0.539 61.706 62.300 -0.092 0.000 0.861 7 V CB 1.877 33.649 31.823 -0.085 0.000 0.985 7 V HN 0.684 nan 8.190 nan 0.000 0.436 8 I N 5.314 125.827 120.570 -0.096 0.000 2.421 8 I HA 0.145 4.315 4.170 0.000 0.000 0.291 8 I C -0.161 175.918 176.117 -0.064 0.000 1.089 8 I CA 0.003 61.260 61.300 -0.072 0.000 1.354 8 I CB 0.883 38.837 38.000 -0.077 0.000 1.413 8 I HN 0.286 nan 8.210 nan 0.000 0.513 9 V N 6.102 125.994 119.914 -0.035 0.000 2.364 9 V HA 0.209 4.329 4.120 0.000 0.000 0.272 9 V C 0.446 176.543 176.094 0.004 0.000 1.036 9 V CA -0.337 61.952 62.300 -0.018 0.000 0.880 9 V CB 1.119 32.937 31.823 -0.008 0.000 0.991 9 V HN 0.690 nan 8.190 nan 0.000 0.460 10 T N 4.179 118.741 114.554 0.013 0.000 2.829 10 T HA 0.293 4.643 4.350 0.000 0.000 0.282 10 T C -0.346 174.394 174.700 0.065 0.000 0.990 10 T CA -0.215 61.910 62.100 0.042 0.000 1.028 10 T CB 1.175 70.066 68.868 0.039 0.000 0.951 10 T HN 0.756 nan 8.240 nan 0.000 0.460 11 C N 4.034 123.387 119.300 0.087 0.000 2.281 11 C HA 0.757 5.217 4.460 0.000 0.000 0.323 11 C C 0.573 175.652 174.990 0.148 0.000 1.270 11 C CA -0.716 58.362 59.018 0.099 0.000 1.559 11 C CB -1.444 26.341 27.740 0.075 0.000 2.239 11 C HN 0.988 nan 8.230 nan 0.000 0.488 12 A N 7.221 130.144 122.820 0.173 0.000 2.343 12 A HA 0.441 4.761 4.320 0.000 0.000 0.305 12 A C 1.021 178.707 177.584 0.170 0.000 1.308 12 A CA -0.265 51.919 52.037 0.247 0.000 0.949 12 A CB -0.008 19.164 19.000 0.285 0.000 1.148 12 A HN 0.832 nan 8.150 nan 0.000 0.545 13 I N 1.798 122.449 120.570 0.135 0.000 2.286 13 I HA -0.069 4.101 4.170 0.000 0.000 0.245 13 I C 2.047 178.204 176.117 0.066 0.000 1.104 13 I CA 2.148 63.498 61.300 0.084 0.000 1.397 13 I CB -0.728 37.307 38.000 0.058 0.000 1.072 13 I HN 0.663 nan 8.210 nan 0.000 0.417 14 T N -1.806 112.771 114.554 0.037 0.000 3.304 14 T HA 0.361 4.711 4.350 0.000 0.000 0.269 14 T C 0.829 175.473 174.700 -0.094 0.000 0.895 14 T CA 0.855 62.959 62.100 0.006 0.000 0.948 14 T CB -0.044 68.822 68.868 -0.004 0.000 1.242 14 T HN 0.477 nan 8.240 nan 0.000 0.522 15 G N 1.136 109.740 108.800 -0.327 0.000 2.645 15 G HA2 0.084 4.044 3.960 0.000 0.000 0.246 15 G HA3 0.084 4.044 3.960 0.000 0.000 0.246 15 G C 0.564 175.106 174.900 -0.596 0.000 1.322 15 G CA -0.049 44.560 45.100 -0.819 0.000 0.898 15 G HN 1.370 nan 8.290 nan 0.000 0.573 16 A N -2.162 120.412 122.820 -0.411 0.000 2.600 16 A HA 0.610 4.930 4.320 0.000 0.000 0.252 16 A C 1.800 179.378 177.584 -0.010 0.000 1.200 16 A CA 1.352 53.295 52.037 -0.157 0.000 0.981 16 A CB 0.180 19.149 19.000 -0.051 0.000 1.207 16 A HN 0.648 nan 8.150 nan 0.000 0.577 17 I N 0.285 120.828 120.570 -0.044 0.000 2.499 17 I HA 0.112 4.282 4.170 0.000 0.000 0.243 17 I C 0.906 177.074 176.117 0.086 0.000 1.085 17 I CA 0.112 61.429 61.300 0.029 0.000 1.422 17 I CB -1.315 36.622 38.000 -0.105 0.000 1.165 17 I HN 0.338 nan 8.210 nan 0.000 0.440 18 H N 0.486 119.639 119.070 0.137 0.000 2.790 18 H HA 0.320 4.876 4.556 0.000 0.000 0.358 18 H C 0.586 175.978 175.328 0.108 0.000 1.103 18 H CA 0.164 56.269 56.048 0.095 0.000 1.426 18 H CB 0.435 30.230 29.762 0.055 0.000 1.424 18 H HN 0.215 nan 8.280 nan 0.000 0.599 19 T N -0.336 114.332 114.554 0.191 0.000 2.932 19 T HA 0.209 4.559 4.350 0.000 0.000 0.289 19 T C -1.948 172.800 174.700 0.079 0.000 1.039 19 T CA -2.319 59.872 62.100 0.151 0.000 1.024 19 T CB 1.815 70.691 68.868 0.014 0.000 1.090 19 T HN 0.252 nan 8.240 nan 0.000 0.496 20 P HA -0.053 nan 4.420 nan 0.000 0.216 20 P C 0.649 177.954 177.300 0.009 0.000 1.153 20 P CA 0.932 64.097 63.100 0.107 0.000 0.858 20 P CB -0.072 31.779 31.700 0.252 0.000 0.789 24 P HA 0.085 nan 4.420 nan 0.000 0.237 24 P C 0.398 177.400 177.300 -0.495 0.000 1.178 24 P CA 0.650 63.467 63.100 -0.471 0.000 0.766 24 P CB -0.260 31.076 31.700 -0.606 0.000 0.876 25 Y N -0.888 119.389 120.300 -0.040 0.000 2.466 25 Y HA 0.221 4.771 4.550 0.000 0.000 0.272 25 Y C 1.269 177.154 175.900 -0.025 0.000 1.169 25 Y CA -1.056 57.024 58.100 -0.033 0.000 1.285 25 Y CB -0.746 37.685 38.460 -0.048 0.000 1.078 25 Y HN -0.142 nan 8.280 nan 0.000 0.523 26 L N 4.258 125.514 121.223 0.056 0.000 2.534 26 L HA 0.233 4.573 4.340 0.000 0.000 0.271 26 L C -2.632 174.271 176.870 0.054 0.000 1.178 26 L CA -2.031 52.840 54.840 0.053 0.000 0.907 26 L CB 0.194 42.277 42.059 0.040 0.000 1.164 26 L HN -0.149 nan 8.230 nan 0.000 0.482 27 P HA 0.065 nan 4.420 nan 0.000 0.271 27 P C 0.204 177.518 177.300 0.024 0.000 1.233 27 P CA -0.085 63.039 63.100 0.040 0.000 0.764 27 P CB 1.149 32.869 31.700 0.033 0.000 0.825 28 V N 2.211 122.138 119.914 0.021 0.000 2.627 28 V HA 0.009 4.129 4.120 0.000 0.000 0.239 28 V C 1.307 177.384 176.094 -0.028 0.000 1.077 28 V CA 1.579 63.883 62.300 0.006 0.000 1.103 28 V CB -0.435 31.408 31.823 0.033 0.000 0.802 28 V HN 0.558 nan 8.190 nan 0.000 0.482 29 T N -1.473 113.071 114.554 -0.017 0.000 2.828 29 T HA 0.201 4.551 4.350 0.000 0.000 0.290 29 T C -1.656 173.027 174.700 -0.028 0.000 1.019 29 T CA -1.309 60.770 62.100 -0.036 0.000 1.031 29 T CB 1.125 69.982 68.868 -0.019 0.000 1.001 29 T HN 0.009 nan 8.240 nan 0.000 0.531 30 P HA -0.041 nan 4.420 nan 0.000 0.216 30 P C 1.054 178.418 177.300 0.106 0.000 1.150 30 P CA 0.892 64.010 63.100 0.030 0.000 0.837 30 P CB 0.038 31.768 31.700 0.051 0.000 0.786 31 D N -1.002 119.466 120.400 0.114 0.000 2.144 31 D HA -0.128 4.512 4.640 0.000 0.000 0.200 31 D C 2.042 178.375 176.300 0.055 0.000 0.978 31 D CA 1.017 55.086 54.000 0.115 0.000 0.833 31 D CB -0.402 40.461 40.800 0.105 0.000 0.961 31 D HN 0.289 nan 8.370 nan 0.000 0.470 32 Q N 0.088 119.911 119.800 0.037 0.000 2.084 32 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 32 Q C 2.420 178.434 176.000 0.024 0.000 0.978 32 Q CA 0.798 56.619 55.803 0.030 0.000 0.844 32 Q CB -0.008 28.747 28.738 0.027 0.000 0.898 32 Q HN 0.330 nan 8.270 nan 0.000 0.426 33 I N -0.130 120.448 120.570 0.013 0.000 2.226 33 I HA -0.277 3.893 4.170 0.000 0.000 0.245 33 I C 2.194 178.313 176.117 0.003 0.000 1.100 33 I CA 0.848 62.149 61.300 0.002 0.000 1.374 33 I CB -0.304 37.680 38.000 -0.027 0.000 1.057 33 I HN 0.035 nan 8.210 nan 0.000 0.413 34 V N 0.485 120.400 119.914 0.002 0.000 2.255 34 V HA -0.257 3.863 4.120 0.000 0.000 0.247 34 V C 2.533 178.626 176.094 -0.001 0.000 1.051 34 V CA 1.815 64.107 62.300 -0.013 0.000 1.018 34 V CB -0.624 31.180 31.823 -0.032 0.000 0.641 34 V HN 0.399 nan 8.190 nan 0.000 0.445 35 E N -0.251 119.955 120.200 0.011 0.000 2.077 35 E HA -0.177 4.173 4.350 0.000 0.000 0.193 35 E C 2.300 178.911 176.600 0.017 0.000 0.989 35 E CA 0.925 57.334 56.400 0.014 0.000 0.800 35 E CB -0.242 29.470 29.700 0.021 0.000 0.746 35 E HN 0.599 nan 8.360 nan 0.000 0.452 36 E N 0.465 120.678 120.200 0.022 0.000 2.150 36 E HA -0.081 4.269 4.350 0.000 0.000 0.193 36 E C 1.969 178.584 176.600 0.026 0.000 0.985 36 E CA 0.807 57.222 56.400 0.026 0.000 0.814 36 E CB -0.070 29.650 29.700 0.033 0.000 0.752 36 E HN 0.171 nan 8.360 nan 0.000 0.466 37 A N 1.005 123.839 122.820 0.023 0.000 1.877 37 A HA -0.129 4.191 4.320 0.000 0.000 0.216 37 A C 2.582 180.181 177.584 0.025 0.000 1.186 37 A CA 1.351 53.405 52.037 0.028 0.000 0.620 37 A CB -0.625 18.388 19.000 0.022 0.000 0.822 37 A HN 0.124 nan 8.150 nan 0.000 0.443 38 V N 0.154 120.078 119.914 0.017 0.000 2.358 38 V HA -0.258 3.862 4.120 0.000 0.000 0.246 38 V C 2.412 178.515 176.094 0.015 0.000 1.047 38 V CA 2.304 64.613 62.300 0.015 0.000 1.035 38 V CB -0.717 31.111 31.823 0.008 0.000 0.658 38 V HN 0.536 nan 8.190 nan 0.000 0.452 39 K N 0.432 120.841 120.400 0.015 0.000 2.097 39 K HA -0.137 4.183 4.320 0.000 0.000 0.206 39 K C 2.305 178.914 176.600 0.015 0.000 1.049 39 K CA 1.504 57.798 56.287 0.013 0.000 0.933 39 K CB -0.426 32.081 32.500 0.012 0.000 0.717 39 K HN 0.479 nan 8.250 nan 0.000 0.442 40 A N 1.535 124.368 122.820 0.021 0.000 1.898 40 A HA -0.103 4.217 4.320 0.000 0.000 0.216 40 A C 2.389 179.987 177.584 0.024 0.000 1.181 40 A CA 1.745 53.797 52.037 0.025 0.000 0.620 40 A CB -0.705 18.317 19.000 0.037 0.000 0.819 40 A HN 0.325 nan 8.150 nan 0.000 0.442 41 A N -0.030 122.805 122.820 0.025 0.000 1.883 41 A HA -0.227 4.093 4.320 0.000 0.000 0.217 41 A C 1.905 179.499 177.584 0.016 0.000 1.186 41 A CA 1.783 53.833 52.037 0.023 0.000 0.624 41 A CB -0.611 18.404 19.000 0.025 0.000 0.822 41 A HN 0.639 nan 8.150 nan 0.000 0.444 42 E N -0.569 119.639 120.200 0.013 0.000 2.268 42 E HA -0.016 4.334 4.350 0.000 0.000 0.195 42 E C 1.921 178.525 176.600 0.007 0.000 0.995 42 E CA 0.646 57.051 56.400 0.009 0.000 0.836 42 E CB -0.195 29.509 29.700 0.007 0.000 0.763 42 E HN 0.626 nan 8.360 nan 0.000 0.491 43 A N 0.036 122.861 122.820 0.008 0.000 2.238 43 A HA 0.226 4.546 4.320 0.000 0.000 0.208 43 A C 1.663 179.251 177.584 0.006 0.000 1.177 43 A CA 0.935 52.976 52.037 0.006 0.000 0.804 43 A CB 0.025 19.029 19.000 0.007 0.000 0.823 43 A HN 0.342 nan 8.150 nan 0.000 0.482 44 G N -2.467 106.337 108.800 0.007 0.000 2.205 44 G HA2 0.176 4.136 3.960 0.000 0.000 0.180 44 G HA3 0.176 4.136 3.960 0.000 0.000 0.180 44 G C 0.339 175.244 174.900 0.008 0.000 1.004 44 G CA -0.074 45.029 45.100 0.005 0.000 0.670 44 G HN 1.432 nan 8.290 nan 0.000 0.496 45 A N 1.142 123.971 122.820 0.015 0.000 2.438 45 A HA 0.673 4.993 4.320 0.000 0.000 0.280 45 A C 1.224 178.821 177.584 0.022 0.000 1.160 45 A CA 1.065 53.115 52.037 0.022 0.000 0.821 45 A CB 0.012 19.033 19.000 0.035 0.000 1.101 45 A HN 1.617 nan 8.150 nan 0.000 0.515 49 H N 5.054 124.188 119.070 0.107 0.000 2.504 49 H HA 0.835 5.391 4.556 0.000 0.000 0.322 49 H C -1.001 174.436 175.328 0.183 0.000 1.055 49 H CA -1.009 55.126 56.048 0.145 0.000 1.231 49 H CB 1.400 31.259 29.762 0.161 0.000 1.417 49 H HN 0.767 nan 8.280 nan 0.000 0.472 50 I N 6.132 126.563 120.570 -0.232 0.000 2.378 50 I HA 0.218 4.388 4.170 0.000 0.000 0.291 50 I C 0.212 176.308 176.117 -0.035 0.000 0.992 50 I CA -0.428 60.828 61.300 -0.074 0.000 1.154 50 I CB 0.935 38.946 38.000 0.019 0.000 1.315 50 I HN 0.727 nan 8.210 nan 0.000 0.448 51 H N 3.421 122.402 119.070 -0.147 0.000 2.567 51 H HA 0.720 5.276 4.556 0.000 0.000 0.345 51 H C -0.301 174.779 175.328 -0.413 0.000 1.169 51 H CA -0.888 55.085 56.048 -0.125 0.000 1.227 51 H CB 2.551 32.258 29.762 -0.092 0.000 1.607 51 H HN 0.691 nan 8.280 nan 0.000 0.534 52 A N 1.954 124.408 122.820 -0.611 0.000 2.295 52 A HA 0.602 4.922 4.320 0.000 0.000 0.318 52 A C -0.155 177.240 177.584 -0.315 0.000 1.134 52 A CA -0.563 51.092 52.037 -0.636 0.000 0.827 52 A CB 0.808 19.202 19.000 -1.010 0.000 1.136 52 A HN 0.739 nan 8.150 nan 0.000 0.493 53 R N 0.684 121.022 120.500 -0.270 0.000 2.673 53 R HA 0.262 4.602 4.340 0.000 0.000 0.281 53 R C -1.521 174.632 176.300 -0.245 0.000 0.991 53 R CA -0.929 55.025 56.100 -0.243 0.000 0.896 53 R CB 1.804 31.997 30.300 -0.179 0.000 1.201 53 R HN 0.834 nan 8.270 nan 0.000 0.457 54 D N 3.519 123.747 120.400 -0.287 0.000 2.472 54 D HA 0.006 4.646 4.640 0.000 0.000 0.248 54 D C -1.476 174.693 176.300 -0.218 0.000 1.174 54 D CA -1.561 52.281 54.000 -0.263 0.000 0.883 54 D CB 1.296 41.897 40.800 -0.332 0.000 1.149 54 D HN 0.184 nan 8.370 nan 0.000 0.488 55 P HA -0.116 nan 4.420 nan 0.000 0.218 55 P C 1.119 178.354 177.300 -0.108 0.000 1.149 55 P CA 1.744 64.767 63.100 -0.127 0.000 0.817 55 P CB 0.069 31.694 31.700 -0.125 0.000 0.785 56 K N 0.689 121.010 120.400 -0.132 0.000 2.057 56 K HA -0.146 4.174 4.320 0.000 0.000 0.207 56 K C 1.326 177.834 176.600 -0.153 0.000 1.049 56 K CA 2.115 58.338 56.287 -0.107 0.000 0.931 56 K CB -1.512 30.923 32.500 -0.109 0.000 0.714 56 K HN 0.486 nan 8.250 nan 0.000 0.440 57 D N -5.212 115.010 120.400 -0.297 0.000 2.563 57 D HA 0.206 4.846 4.640 0.000 0.000 0.256 57 D C 0.853 176.957 176.300 -0.327 0.000 1.400 57 D CA 0.659 54.283 54.000 -0.626 0.000 0.800 57 D CB -0.346 39.955 40.800 -0.832 0.000 1.145 57 D HN 0.635 nan 8.370 nan 0.000 0.501 58 G N 1.292 109.972 108.800 -0.199 0.000 2.168 58 G HA2 -0.400 3.560 3.960 0.000 0.000 0.263 58 G HA3 -0.400 3.560 3.960 0.000 0.000 0.263 58 G C 0.323 175.051 174.900 -0.286 0.000 0.977 58 G CA 0.258 45.304 45.100 -0.090 0.000 0.659 58 G HN 0.635 nan 8.290 nan 0.000 0.533 59 R N 1.055 121.066 120.500 -0.817 0.000 2.537 59 R HA 0.371 4.711 4.340 0.000 0.000 0.280 59 R C -2.059 173.776 176.300 -0.775 0.000 1.058 59 R CA -1.286 53.923 56.100 -1.485 0.000 1.057 59 R CB 0.350 29.572 30.300 -1.798 0.000 0.973 59 R HN 0.057 nan 8.270 nan 0.000 0.438 60 P HA -0.061 nan 4.420 nan 0.000 0.264 60 P C -0.944 176.158 177.300 -0.331 0.000 1.183 60 P CA 0.476 63.339 63.100 -0.395 0.000 0.763 60 P CB 0.959 32.440 31.700 -0.364 0.000 0.807 61 T N 0.384 114.799 114.554 -0.232 0.000 2.909 61 T HA 0.419 4.769 4.350 0.000 0.000 0.299 61 T C 0.970 175.632 174.700 -0.062 0.000 1.073 61 T CA -0.302 61.695 62.100 -0.170 0.000 0.999 61 T CB 0.805 69.556 68.868 -0.195 0.000 1.098 61 T HN 0.376 nan 8.240 nan 0.000 0.477 62 T N 0.105 114.667 114.554 0.013 0.000 3.081 62 T HA 0.154 4.504 4.350 0.000 0.000 0.250 62 T C 0.615 175.434 174.700 0.199 0.000 1.100 62 T CA -0.097 62.097 62.100 0.157 0.000 1.038 62 T CB -0.258 68.654 68.868 0.074 0.000 0.962 62 T HN 0.622 nan 8.240 nan 0.000 0.516 63 D N 2.034 122.476 120.400 0.071 0.000 2.661 63 D HA -0.056 4.584 4.640 0.000 0.000 0.244 63 D C 1.286 177.685 176.300 0.166 0.000 1.196 63 D CA 0.032 54.066 54.000 0.055 0.000 0.881 63 D CB 0.561 41.342 40.800 -0.031 0.000 1.141 63 D HN 0.053 nan 8.370 nan 0.000 0.530 64 V N 4.487 124.489 119.914 0.146 0.000 2.469 64 V HA -0.214 3.906 4.120 0.000 0.000 0.251 64 V C 2.167 178.346 176.094 0.142 0.000 1.064 64 V CA 1.502 63.898 62.300 0.159 0.000 1.066 64 V CB -0.346 31.506 31.823 0.049 0.000 0.667 64 V HN 0.496 nan 8.190 nan 0.000 0.461 65 E N -0.028 120.219 120.200 0.079 0.000 2.204 65 E HA -0.104 4.246 4.350 0.000 0.000 0.194 65 E C 2.192 178.827 176.600 0.058 0.000 0.989 65 E CA 0.862 57.298 56.400 0.059 0.000 0.824 65 E CB -0.428 29.285 29.700 0.023 0.000 0.756 65 E HN 0.497 nan 8.360 nan 0.000 0.477 66 V N 0.388 120.311 119.914 0.015 0.000 2.323 66 V HA -0.179 3.941 4.120 0.000 0.000 0.244 66 V C 1.969 178.028 176.094 -0.058 0.000 1.041 66 V CA 1.266 63.531 62.300 -0.058 0.000 1.025 66 V CB -0.634 31.083 31.823 -0.176 0.000 0.656 66 V HN 0.098 nan 8.190 nan 0.000 0.451 67 F N 0.643 120.560 119.950 -0.054 0.000 2.087 67 F HA -0.244 4.283 4.527 0.000 0.000 0.299 67 F C 2.660 178.376 175.800 -0.140 0.000 1.100 67 F CA 2.357 60.293 58.000 -0.106 0.000 1.226 67 F CB -0.505 38.421 39.000 -0.125 0.000 0.983 67 F HN -0.018 nan 8.300 nan 0.000 0.479 68 R N -0.978 119.595 120.500 0.121 0.000 2.081 68 R HA -0.239 4.101 4.340 0.000 0.000 0.235 68 R C 2.333 178.645 176.300 0.020 0.000 1.131 68 R CA 1.720 57.843 56.100 0.039 0.000 0.960 68 R CB -0.792 29.560 30.300 0.087 0.000 0.856 68 R HN 0.385 nan 8.270 nan 0.000 0.436 69 Y N 1.114 121.386 120.300 -0.046 0.000 2.114 69 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 69 Y C 1.977 177.831 175.900 -0.077 0.000 1.143 69 Y CA 2.003 60.074 58.100 -0.050 0.000 1.135 69 Y CB -0.267 38.162 38.460 -0.052 0.000 0.980 69 Y HN 0.012 nan 8.280 nan 0.000 0.499 70 I N -0.838 119.721 120.570 -0.019 0.000 2.163 70 I HA -0.413 3.757 4.170 0.000 0.000 0.243 70 I C 2.456 178.441 176.117 -0.220 0.000 1.085 70 I CA 1.491 62.718 61.300 -0.121 0.000 1.347 70 I CB -0.699 37.248 38.000 -0.088 0.000 1.044 70 I HN 0.368 nan 8.210 nan 0.000 0.408 71 C N 0.042 119.156 119.300 -0.310 0.000 2.457 71 C HA -0.104 4.356 4.460 0.000 0.000 0.278 71 C C 2.955 177.749 174.990 -0.326 0.000 1.309 71 C CA 0.551 59.233 59.018 -0.560 0.000 1.735 71 C CB -1.123 25.796 27.740 -1.369 0.000 1.992 71 C HN 0.458 nan 8.230 nan 0.000 0.493 72 R N 1.094 121.481 120.500 -0.188 0.000 2.081 72 R HA -0.121 4.219 4.340 0.000 0.000 0.235 72 R C 2.097 178.368 176.300 -0.049 0.000 1.131 72 R CA 1.431 57.567 56.100 0.061 0.000 0.960 72 R CB -0.199 30.116 30.300 0.026 0.000 0.856 72 R HN 0.499 nan 8.270 nan 0.000 0.436 73 E N 0.530 120.596 120.200 -0.223 0.000 2.106 73 E HA -0.161 4.189 4.350 0.000 0.000 0.192 73 E C 2.090 178.623 176.600 -0.111 0.000 0.984 73 E CA 1.078 57.339 56.400 -0.231 0.000 0.806 73 E CB -0.110 29.327 29.700 -0.439 0.000 0.750 73 E HN 0.464 nan 8.360 nan 0.000 0.458 74 I N 1.269 121.787 120.570 -0.086 0.000 2.179 74 I HA -0.278 3.892 4.170 0.000 0.000 0.242 74 I C 2.674 178.807 176.117 0.027 0.000 1.088 74 I CA 1.219 62.506 61.300 -0.023 0.000 1.357 74 I CB -0.242 37.750 38.000 -0.012 0.000 1.051 74 I HN 0.022 nan 8.210 nan 0.000 0.409 75 K N 1.469 121.918 120.400 0.083 0.000 2.147 75 K HA -0.212 4.108 4.320 0.000 0.000 0.205 75 K C 2.079 178.710 176.600 0.051 0.000 1.049 75 K CA 1.428 57.785 56.287 0.116 0.000 0.936 75 K CB 0.030 32.670 32.500 0.233 0.000 0.722 75 K HN 0.202 nan 8.250 nan 0.000 0.446 76 K N 0.200 120.616 120.400 0.026 0.000 2.103 76 K HA -0.184 4.136 4.320 0.000 0.000 0.207 76 K C 2.136 178.737 176.600 0.002 0.000 1.048 76 K CA 1.817 58.107 56.287 0.005 0.000 0.930 76 K CB 0.026 32.517 32.500 -0.016 0.000 0.716 76 K HN 0.341 nan 8.250 nan 0.000 0.444 77 Q N -0.820 118.981 119.800 0.001 0.000 2.391 77 Q HA 0.086 4.426 4.340 0.000 0.000 0.211 77 Q C 0.282 176.288 176.000 0.009 0.000 0.908 77 Q CA 0.085 55.889 55.803 0.002 0.000 0.920 77 Q CB 1.094 29.830 28.738 -0.003 0.000 1.056 77 Q HN -0.018 nan 8.270 nan 0.000 0.523 78 S N 0.332 116.043 115.700 0.018 0.000 2.541 78 S HA 0.132 4.602 4.470 0.000 0.000 0.271 78 S C -0.969 173.648 174.600 0.029 0.000 1.133 78 S CA -0.737 57.476 58.200 0.022 0.000 0.876 78 S CB 1.384 64.598 63.200 0.024 0.000 1.105 78 S HN 0.256 nan 8.310 nan 0.000 0.470 79 D N 2.425 122.839 120.400 0.024 0.000 2.328 79 D HA 0.034 4.674 4.640 0.000 0.000 0.226 79 D C 0.922 177.242 176.300 0.033 0.000 1.066 79 D CA -0.123 53.891 54.000 0.024 0.000 0.861 79 D CB -0.351 40.457 40.800 0.012 0.000 0.912 79 D HN 0.265 nan 8.370 nan 0.000 0.521 80 V N 1.146 121.084 119.914 0.039 0.000 2.843 80 V HA -0.085 4.035 4.120 0.000 0.000 0.305 80 V C 0.334 176.467 176.094 0.065 0.000 1.120 80 V CA -0.150 62.178 62.300 0.047 0.000 1.254 80 V CB 0.994 32.846 31.823 0.049 0.000 0.901 80 V HN 0.043 nan 8.190 nan 0.000 0.503 81 V N 8.314 128.266 119.914 0.063 0.000 2.479 81 V HA 0.178 4.298 4.120 0.000 0.000 0.281 81 V C 0.401 176.559 176.094 0.107 0.000 1.031 81 V CA 0.172 62.520 62.300 0.080 0.000 1.038 81 V CB 0.653 32.513 31.823 0.063 0.000 0.981 81 V HN 0.627 nan 8.190 nan 0.000 0.478 82 I N 5.405 126.062 120.570 0.144 0.000 2.307 82 I HA 0.269 4.440 4.170 0.000 0.000 0.287 82 I C 0.351 176.561 176.117 0.155 0.000 1.054 82 I CA -0.086 61.304 61.300 0.151 0.000 1.218 82 I CB 0.600 38.712 38.000 0.186 0.000 1.398 82 I HN 0.546 nan 8.210 nan 0.000 0.475 83 N N 7.457 126.255 118.700 0.163 0.000 2.414 83 N HA 0.264 5.004 4.740 0.000 0.000 0.256 83 N C -0.787 174.846 175.510 0.207 0.000 1.029 83 N CA -0.320 52.857 53.050 0.212 0.000 0.948 83 N CB 1.511 40.165 38.487 0.278 0.000 1.102 83 N HN 0.371 nan 8.380 nan 0.000 0.496 84 V N 1.229 121.214 119.914 0.118 0.000 2.612 84 V HA 0.519 4.639 4.120 0.000 0.000 0.301 84 V C 0.745 176.855 176.094 0.028 0.000 1.046 84 V CA -0.824 61.477 62.300 0.003 0.000 0.946 84 V CB 1.153 32.879 31.823 -0.162 0.000 1.003 84 V HN 0.572 nan 8.190 nan 0.000 0.459 85 T N 2.426 116.928 114.554 -0.086 0.000 2.907 85 T HA 0.369 4.719 4.350 0.000 0.000 0.298 85 T C 1.059 175.699 174.700 -0.100 0.000 1.017 85 T CA 0.525 62.605 62.100 -0.033 0.000 1.118 85 T CB 0.795 69.401 68.868 -0.437 0.000 0.948 85 T HN 1.312 nan 8.240 nan 0.000 0.531 86 T N 0.752 115.332 114.554 0.042 0.000 3.084 86 T HA 0.315 4.665 4.350 0.000 0.000 0.270 86 T C 1.705 176.460 174.700 0.092 0.000 1.008 86 T CA 0.306 62.418 62.100 0.021 0.000 0.900 86 T CB 0.210 69.126 68.868 0.080 0.000 1.084 86 T HN 0.584 nan 8.240 nan 0.000 0.538 87 G N 1.359 110.260 108.800 0.168 0.000 2.545 87 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 87 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 87 G C 0.985 175.995 174.900 0.184 0.000 1.144 87 G CA -0.022 45.277 45.100 0.331 0.000 0.813 87 G HN 0.722 nan 8.290 nan 0.000 0.531 88 G N -0.250 108.586 108.800 0.060 0.000 2.109 88 G HA2 0.421 4.381 3.960 0.000 0.000 0.249 88 G HA3 0.421 4.381 3.960 0.000 0.000 0.249 88 G C 1.249 176.189 174.900 0.066 0.000 1.126 88 G CA 0.449 45.596 45.100 0.078 0.000 0.923 88 G HN 1.394 nan 8.290 nan 0.000 0.439 89 G N 1.455 110.277 108.800 0.037 0.000 2.254 89 G HA2 -0.129 3.831 3.960 0.000 0.000 0.225 89 G HA3 -0.129 3.831 3.960 0.000 0.000 0.225 89 G C 1.498 176.424 174.900 0.042 0.000 1.003 89 G CA 0.784 45.897 45.100 0.021 0.000 0.622 89 G HN 1.638 nan 8.290 nan 0.000 0.507 90 G N 0.577 109.418 108.800 0.069 0.000 2.422 90 G HA2 0.090 4.050 3.960 0.000 0.000 0.218 90 G HA3 0.090 4.050 3.960 0.000 0.000 0.218 90 G C 1.811 176.750 174.900 0.064 0.000 1.140 90 G CA 2.416 47.645 45.100 0.215 0.000 0.775 90 G HN 1.478 nan 8.290 nan 0.000 0.545 91 T N -0.833 113.616 114.554 -0.174 0.000 3.118 91 T HA 0.175 4.525 4.350 0.000 0.000 0.260 91 T C 1.646 176.381 174.700 0.058 0.000 1.139 91 T CA 0.399 62.401 62.100 -0.164 0.000 1.085 91 T CB -0.011 68.673 68.868 -0.306 0.000 0.934 91 T HN 0.085 nan 8.240 nan 0.000 0.518 92 L N 0.631 121.911 121.223 0.094 0.000 2.769 92 L HA 0.554 4.894 4.340 0.000 0.000 0.240 92 L C 1.768 178.676 176.870 0.063 0.000 1.163 92 L CA 0.398 55.305 54.840 0.112 0.000 0.962 92 L CB 0.027 42.133 42.059 0.078 0.000 1.258 92 L HN 0.417 nan 8.230 nan 0.000 0.513 93 G N 0.176 109.013 108.800 0.063 0.000 2.148 93 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 93 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 93 G C 0.358 175.285 174.900 0.044 0.000 0.981 93 G CA -0.131 45.002 45.100 0.055 0.000 0.670 93 G HN 0.297 nan 8.290 nan 0.000 0.528 94 I N 2.734 123.333 120.570 0.048 0.000 2.471 94 I HA 0.236 4.406 4.170 0.000 0.000 0.286 94 I C -1.156 174.981 176.117 0.033 0.000 1.079 94 I CA -1.974 59.345 61.300 0.031 0.000 1.398 94 I CB 0.929 38.944 38.000 0.025 0.000 1.403 94 I HN -0.031 nan 8.210 nan 0.000 0.530 95 P HA 0.080 nan 4.420 nan 0.000 0.274 95 P C 0.940 178.226 177.300 -0.025 0.000 1.256 95 P CA -0.357 62.736 63.100 -0.013 0.000 0.795 95 P CB 1.011 32.699 31.700 -0.021 0.000 1.038 96 V N 0.643 120.522 119.914 -0.059 0.000 2.295 96 V HA -0.282 3.838 4.120 0.000 0.000 0.246 96 V C 3.014 179.073 176.094 -0.058 0.000 1.049 96 V CA 2.979 65.231 62.300 -0.080 0.000 1.024 96 V CB -1.989 29.746 31.823 -0.148 0.000 0.648 96 V HN 0.716 nan 8.190 nan 0.000 0.447 97 E N -0.472 119.699 120.200 -0.049 0.000 2.273 97 E HA -0.300 4.050 4.350 0.000 0.000 0.198 97 E C 1.927 178.511 176.600 -0.026 0.000 1.002 97 E CA 1.611 57.991 56.400 -0.032 0.000 0.828 97 E CB -0.360 29.325 29.700 -0.024 0.000 0.747 97 E HN 0.698 nan 8.360 nan 0.000 0.491 98 E N -0.501 119.685 120.200 -0.024 0.000 2.102 98 E HA 0.097 4.447 4.350 0.000 0.000 0.190 98 E C 2.211 178.796 176.600 -0.025 0.000 0.971 98 E CA 0.673 57.061 56.400 -0.020 0.000 0.821 98 E CB -0.206 29.486 29.700 -0.013 0.000 0.777 98 E HN 0.498 nan 8.360 nan 0.000 0.460 99 R N 0.704 121.191 120.500 -0.022 0.000 2.120 99 R HA 0.001 4.341 4.340 0.000 0.000 0.234 99 R C 2.049 178.313 176.300 -0.060 0.000 1.123 99 R CA 1.229 57.313 56.100 -0.025 0.000 0.975 99 R CB -0.186 30.117 30.300 0.005 0.000 0.866 99 R HN 0.097 nan 8.270 nan 0.000 0.446 100 A N 0.693 123.485 122.820 -0.047 0.000 2.168 100 A HA -0.092 4.228 4.320 0.000 0.000 0.215 100 A C 1.539 179.077 177.584 -0.077 0.000 1.152 100 A CA 0.852 52.865 52.037 -0.040 0.000 0.716 100 A CB -0.133 18.864 19.000 -0.005 0.000 0.794 100 A HN 0.196 nan 8.150 nan 0.000 0.465 101 K N -0.521 119.832 120.400 -0.079 0.000 2.280 101 K HA -0.072 4.248 4.320 0.000 0.000 0.202 101 K C 1.656 178.185 176.600 -0.119 0.000 1.047 101 K CA 1.062 57.303 56.287 -0.077 0.000 0.942 101 K CB -0.343 32.126 32.500 -0.052 0.000 0.739 101 K HN 0.304 nan 8.250 nan 0.000 0.457 102 V N 0.994 120.788 119.914 -0.201 0.000 2.568 102 V HA -0.211 3.909 4.120 0.000 0.000 0.253 102 V C 1.899 177.852 176.094 -0.235 0.000 1.072 102 V CA 1.461 63.583 62.300 -0.297 0.000 1.084 102 V CB -0.038 31.398 31.823 -0.646 0.000 0.676 102 V HN 0.081 nan 8.190 nan 0.000 0.469 103 V N 1.424 121.203 119.914 -0.225 0.000 2.323 103 V HA -0.048 4.072 4.120 0.000 0.000 0.244 103 V C 0.134 176.133 176.094 -0.158 0.000 1.041 103 V CA 2.337 64.481 62.300 -0.260 0.000 1.025 103 V CB -1.666 29.892 31.823 -0.442 0.000 0.656 103 V HN 0.555 nan 8.190 nan 0.000 0.451 104 P HA -0.043 nan 4.420 nan 0.000 0.220 104 P C 1.572 178.848 177.300 -0.038 0.000 1.152 104 P CA 1.776 64.841 63.100 -0.059 0.000 0.812 104 P CB 0.079 31.757 31.700 -0.037 0.000 0.792 105 A N -0.019 122.775 122.820 -0.043 0.000 1.855 105 A HA -0.111 4.209 4.320 0.000 0.000 0.215 105 A C 2.066 179.663 177.584 0.021 0.000 1.191 105 A CA 1.615 53.644 52.037 -0.014 0.000 0.613 105 A CB -1.348 17.640 19.000 -0.021 0.000 0.829 105 A HN 0.120 nan 8.150 nan 0.000 0.442 106 L N -1.528 119.707 121.223 0.019 0.000 2.513 106 L HA 0.192 4.532 4.340 0.000 0.000 0.222 106 L C 0.375 177.327 176.870 0.137 0.000 1.096 106 L CA 0.500 55.429 54.840 0.148 0.000 0.857 106 L CB -0.256 41.889 42.059 0.145 0.000 1.026 106 L HN 0.323 nan 8.230 nan 0.000 0.469 107 K N 0.159 120.565 120.400 0.011 0.000 3.490 107 K HA -0.176 4.144 4.320 0.000 0.000 0.273 107 K C -2.299 174.298 176.600 -0.006 0.000 0.916 107 K CA -0.009 56.258 56.287 -0.034 0.000 0.718 107 K CB -1.511 30.963 32.500 -0.042 0.000 1.477 107 K HN 0.251 nan 8.250 nan 0.000 0.452 108 P HA -0.008 nan 4.420 nan 0.000 0.274 108 P C 0.343 177.657 177.300 0.023 0.000 1.246 108 P CA -0.055 63.114 63.100 0.115 0.000 0.795 108 P CB 0.645 32.412 31.700 0.112 0.000 1.006 109 E N -0.061 120.171 120.200 0.053 0.000 2.106 109 E HA -0.033 4.317 4.350 0.000 0.000 0.192 109 E C 0.780 177.415 176.600 0.058 0.000 0.984 109 E CA 0.981 57.403 56.400 0.037 0.000 0.806 109 E CB 0.095 29.821 29.700 0.042 0.000 0.750 109 E HN 0.387 nan 8.360 nan 0.000 0.458 110 I N -1.148 119.472 120.570 0.083 0.000 2.841 110 I HA 0.488 4.658 4.170 0.000 0.000 0.298 110 I C -1.995 174.210 176.117 0.146 0.000 1.304 110 I CA -0.698 60.680 61.300 0.130 0.000 1.019 110 I CB 1.932 40.007 38.000 0.125 0.000 1.282 110 I HN -0.087 nan 8.210 nan 0.000 0.432 111 A N 3.157 126.128 122.820 0.252 0.000 2.606 111 A HA 0.751 5.071 4.320 0.000 0.000 0.293 111 A C -0.618 177.253 177.584 0.478 0.000 1.082 111 A CA -0.256 51.949 52.037 0.280 0.000 0.685 111 A CB 1.534 20.574 19.000 0.065 0.000 1.284 111 A HN 0.721 nan 8.150 nan 0.000 0.408 112 T N -1.858 112.934 114.554 0.396 0.000 2.904 112 T HA 0.616 4.966 4.350 0.000 0.000 0.290 112 T C -0.707 174.232 174.700 0.399 0.000 1.018 112 T CA -0.040 62.274 62.100 0.356 0.000 1.075 112 T CB 0.662 69.712 68.868 0.302 0.000 0.986 112 T HN 1.136 nan 8.240 nan 0.000 0.523 113 F N 2.484 122.498 119.950 0.106 0.000 3.094 113 F HA 0.367 4.894 4.527 0.000 0.000 0.385 113 F C -0.173 175.634 175.800 0.010 0.000 1.231 113 F CA -1.167 56.800 58.000 -0.054 0.000 1.207 113 F CB 0.603 39.420 39.000 -0.305 0.000 1.703 113 F HN 0.629 nan 8.300 nan 0.000 0.610 120 F N 1.456 121.409 119.950 0.005 0.000 3.228 120 F HA 0.674 5.201 4.527 0.000 0.000 0.390 120 F C -1.341 174.439 175.800 -0.033 0.000 1.235 120 F CA -0.783 57.189 58.000 -0.047 0.000 1.236 120 F CB 0.539 39.459 39.000 -0.133 0.000 1.855 120 F HN 0.600 nan 8.300 nan 0.000 0.647 121 A N 5.948 128.908 122.820 0.234 0.000 2.318 121 A HA 0.731 5.051 4.320 0.000 0.000 0.317 121 A C 0.256 177.914 177.584 0.124 0.000 1.159 121 A CA -0.474 51.693 52.037 0.217 0.000 0.799 121 A CB 0.508 19.671 19.000 0.272 0.000 1.194 121 A HN 0.788 nan 8.150 nan 0.000 0.479 122 I N 0.780 121.413 120.570 0.105 0.000 4.050 122 I HA 0.171 4.341 4.170 0.000 0.000 0.327 122 I C 1.295 177.413 176.117 0.000 0.000 1.473 122 I CA -0.151 61.168 61.300 0.031 0.000 1.124 122 I CB -0.376 37.662 38.000 0.063 0.000 1.129 122 I HN 0.877 nan 8.210 nan 0.000 0.428 123 H N 1.666 120.738 119.070 0.004 0.000 2.460 123 H HA 0.020 4.576 4.556 0.000 0.000 0.297 123 H C -0.983 174.378 175.328 0.056 0.000 1.103 123 H CA 1.327 57.382 56.048 0.012 0.000 1.292 123 H CB -1.968 27.792 29.762 -0.002 0.000 1.376 123 H HN 0.316 nan 8.280 nan 0.000 0.531 124 P HA -0.061 nan 4.420 nan 0.000 0.222 124 P C 1.883 179.207 177.300 0.040 0.000 1.147 124 P CA 0.723 63.742 63.100 -0.136 0.000 0.790 124 P CB -0.242 31.347 31.700 -0.185 0.000 0.780 125 L N -1.481 119.808 121.223 0.110 0.000 2.261 125 L HA -0.164 4.176 4.340 0.000 0.000 0.216 125 L C 2.111 179.187 176.870 0.344 0.000 1.114 125 L CA 0.988 55.993 54.840 0.275 0.000 0.777 125 L CB -0.863 41.398 42.059 0.337 0.000 0.910 125 L HN 0.029 nan 8.230 nan 0.000 0.440 126 L N -0.438 120.936 121.223 0.252 0.000 2.353 126 L HA -0.188 4.152 4.340 0.000 0.000 0.220 126 L C 2.357 179.342 176.870 0.190 0.000 1.133 126 L CA 1.093 56.095 54.840 0.270 0.000 0.798 126 L CB -0.366 41.807 42.059 0.190 0.000 0.922 126 L HN 0.249 nan 8.230 nan 0.000 0.445 127 K N -0.077 120.396 120.400 0.122 0.000 2.296 127 K HA -0.135 4.185 4.320 0.000 0.000 0.200 127 K C 2.009 178.611 176.600 0.004 0.000 1.048 127 K CA 0.706 57.028 56.287 0.057 0.000 0.966 127 K CB 0.139 32.659 32.500 0.034 0.000 0.754 127 K HN 0.173 nan 8.250 nan 0.000 0.466 128 K N -0.080 120.310 120.400 -0.016 0.000 2.276 128 K HA 0.041 4.361 4.320 0.000 0.000 0.198 128 K C -0.474 175.837 176.600 -0.481 0.000 1.052 128 K CA 0.298 56.434 56.287 -0.250 0.000 0.984 128 K CB 0.474 32.787 32.500 -0.312 0.000 0.836 128 K HN -0.072 nan 8.250 nan 0.000 0.490 129 Y N 0.830 121.129 120.300 -0.002 0.000 2.328 129 Y HA 0.294 4.844 4.550 0.000 0.000 0.333 129 Y C 0.398 176.163 175.900 -0.226 0.000 0.958 129 Y CA -0.978 57.014 58.100 -0.179 0.000 1.167 129 Y CB 1.884 40.198 38.460 -0.244 0.000 1.151 129 Y HN -0.203 nan 8.280 nan 0.000 0.470 130 K N 1.039 121.347 120.400 -0.154 0.000 2.313 130 K HA 0.178 4.498 4.320 0.000 0.000 0.197 130 K C -0.113 176.411 176.600 -0.127 0.000 1.061 130 K CA 0.474 56.724 56.287 -0.060 0.000 0.980 130 K CB 0.651 33.131 32.500 -0.034 0.000 0.888 130 K HN 0.651 nan 8.250 nan 0.000 0.502 131 E N 0.392 120.386 120.200 -0.344 0.000 2.199 131 E HA 0.405 4.755 4.350 0.000 0.000 0.269 131 E C -1.008 175.265 176.600 -0.544 0.000 0.899 131 E CA -0.581 55.662 56.400 -0.262 0.000 0.772 131 E CB 1.550 31.157 29.700 -0.155 0.000 1.155 131 E HN -0.142 nan 8.360 nan 0.000 0.408 132 F N 0.996 120.900 119.950 -0.076 0.000 2.556 132 F HA 0.274 4.801 4.527 0.000 0.000 0.314 132 F C 1.448 177.127 175.800 -0.202 0.000 1.106 132 F CA -0.835 57.080 58.000 -0.142 0.000 0.911 132 F CB 1.900 40.800 39.000 -0.166 0.000 1.190 132 F HN 0.342 nan 8.300 nan 0.000 0.448 133 K N 1.631 121.952 120.400 -0.132 0.000 2.063 133 K HA -0.103 4.217 4.320 0.000 0.000 0.208 133 K C -0.570 175.732 176.600 -0.498 0.000 1.048 133 K CA 1.623 57.669 56.287 -0.403 0.000 0.928 133 K CB 0.082 32.182 32.500 -0.666 0.000 0.713 133 K HN 0.566 nan 8.250 nan 0.000 0.442 134 Y N 0.127 120.369 120.300 -0.096 0.000 2.429 134 Y HA 0.145 4.695 4.550 0.000 0.000 0.342 134 Y C 0.533 176.294 175.900 -0.232 0.000 1.004 134 Y CA -1.182 56.829 58.100 -0.149 0.000 1.075 134 Y CB 1.704 40.040 38.460 -0.207 0.000 1.214 134 Y HN -0.069 nan 8.280 nan 0.000 0.455 135 D N 1.532 121.980 120.400 0.079 0.000 2.178 135 D HA -0.191 4.449 4.640 0.000 0.000 0.201 135 D C 1.970 178.269 176.300 -0.001 0.000 0.980 135 D CA 1.276 55.289 54.000 0.022 0.000 0.842 135 D CB -0.182 40.667 40.800 0.080 0.000 0.948 135 D HN 0.836 nan 8.370 nan 0.000 0.472 136 W N 1.675 122.999 121.300 0.040 0.000 2.392 136 W HA -0.102 4.558 4.660 0.000 0.000 0.279 136 W C 1.262 177.764 176.519 -0.029 0.000 1.225 136 W CA 0.512 57.852 57.345 -0.008 0.000 1.233 136 W CB -0.594 28.837 29.460 -0.047 0.000 1.122 136 W HN 0.007 nan 8.180 nan 0.000 0.561 137 E N 1.570 121.252 120.200 -0.862 0.000 2.017 137 E HA -0.192 4.158 4.350 0.000 0.000 0.193 137 E C -0.073 176.121 176.600 -0.676 0.000 0.997 137 E CA 1.867 57.647 56.400 -1.033 0.000 0.804 137 E CB -1.403 27.645 29.700 -1.086 0.000 0.757 137 E HN 0.160 nan 8.360 nan 0.000 0.448 138 P HA -0.154 nan 4.420 nan 0.000 0.220 138 P C 1.193 178.353 177.300 -0.233 0.000 1.152 138 P CA 1.247 63.939 63.100 -0.680 0.000 0.812 138 P CB 0.066 31.390 31.700 -0.626 0.000 0.792 139 E N -0.479 119.648 120.200 -0.122 0.000 2.058 139 E HA -0.247 4.103 4.350 0.000 0.000 0.194 139 E C 2.159 178.809 176.600 0.084 0.000 0.997 139 E CA 0.978 57.385 56.400 0.010 0.000 0.801 139 E CB -0.730 29.011 29.700 0.069 0.000 0.746 139 E HN 0.078 nan 8.360 nan 0.000 0.450 140 Y N 1.233 121.559 120.300 0.042 0.000 2.128 140 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 140 Y C 1.856 177.785 175.900 0.048 0.000 1.154 140 Y CA 1.900 60.059 58.100 0.097 0.000 1.149 140 Y CB -0.407 38.215 38.460 0.268 0.000 0.976 140 Y HN 0.060 nan 8.280 nan 0.000 0.505 141 L N -0.046 121.065 121.223 -0.186 0.000 2.017 141 L HA -0.145 4.195 4.340 0.000 0.000 0.208 141 L C 1.604 178.408 176.870 -0.111 0.000 1.073 141 L CA 1.169 55.866 54.840 -0.238 0.000 0.745 141 L CB -0.851 41.159 42.059 -0.081 0.000 0.894 141 L HN 0.197 nan 8.230 nan 0.000 0.432 145 R N 1.427 121.887 120.500 -0.067 0.000 2.152 145 R HA -0.014 4.326 4.340 0.000 0.000 0.232 145 R C 0.537 176.764 176.300 -0.121 0.000 1.117 145 R CA 1.942 57.897 56.100 -0.242 0.000 0.981 145 R CB -0.098 29.885 30.300 -0.527 0.000 0.870 145 R HN 0.410 nan 8.270 nan 0.000 0.451 146 D N -0.579 119.780 120.400 -0.067 0.000 2.740 146 D HA 0.243 4.883 4.640 0.000 0.000 0.301 146 D C -1.056 175.241 176.300 -0.005 0.000 1.408 146 D CA -0.169 53.810 54.000 -0.035 0.000 0.808 146 D CB 0.323 41.097 40.800 -0.043 0.000 1.128 146 D HN 0.056 nan 8.370 nan 0.000 0.465 147 I N 0.882 121.459 120.570 0.012 0.000 2.406 147 I HA 0.300 4.470 4.170 0.000 0.000 0.290 147 I C -0.171 175.986 176.117 0.066 0.000 0.999 147 I CA -1.097 60.222 61.300 0.032 0.000 1.124 147 I CB 2.219 40.235 38.000 0.027 0.000 1.289 147 I HN -0.259 nan 8.210 nan 0.000 0.441 148 V N 6.626 126.580 119.914 0.067 0.000 2.530 148 V HA 0.074 4.194 4.120 0.000 0.000 0.282 148 V C -0.103 176.087 176.094 0.159 0.000 1.048 148 V CA -0.268 62.088 62.300 0.093 0.000 0.997 148 V CB 1.060 32.909 31.823 0.043 0.000 0.987 148 V HN 0.390 nan 8.190 nan 0.000 0.477 149 F N 6.934 126.885 119.950 0.001 0.000 2.439 149 F HA 0.364 4.891 4.527 0.000 0.000 0.356 149 F C 0.469 176.248 175.800 -0.035 0.000 1.161 149 F CA -0.615 57.370 58.000 -0.025 0.000 1.151 149 F CB -0.036 38.963 39.000 -0.001 0.000 1.222 149 F HN 0.423 nan 8.300 nan 0.000 0.558 150 R N 6.193 126.591 120.500 -0.171 0.000 2.265 150 R HA 0.374 4.714 4.340 0.000 0.000 0.319 150 R C -1.179 174.903 176.300 -0.362 0.000 1.006 150 R CA -0.274 55.694 56.100 -0.220 0.000 0.880 150 R CB 0.352 30.594 30.300 -0.097 0.000 1.077 150 R HN 0.702 nan 8.270 nan 0.000 0.454 151 N N 3.869 122.355 118.700 -0.356 0.000 2.751 151 N HA 0.038 4.778 4.740 0.000 0.000 0.238 151 N C -0.757 174.561 175.510 -0.320 0.000 1.351 151 N CA -0.329 52.508 53.050 -0.355 0.000 0.751 151 N CB 1.874 40.099 38.487 -0.436 0.000 1.342 151 N HN 0.685 nan 8.380 nan 0.000 0.540 152 T N -2.269 112.140 114.554 -0.242 0.000 2.788 152 T HA 0.295 4.645 4.350 0.000 0.000 0.287 152 T C 1.407 175.974 174.700 -0.222 0.000 1.007 152 T CA -0.213 61.754 62.100 -0.220 0.000 1.005 152 T CB 0.637 69.453 68.868 -0.086 0.000 1.012 152 T HN 0.072 nan 8.240 nan 0.000 0.530 153 F N 0.393 120.321 119.950 -0.038 0.000 2.171 153 F HA 0.095 4.622 4.527 0.000 0.000 0.300 153 F C 2.653 178.421 175.800 -0.052 0.000 1.090 153 F CA 1.431 59.420 58.000 -0.017 0.000 1.293 153 F CB -0.472 38.539 39.000 0.019 0.000 1.013 153 F HN 0.636 nan 8.300 nan 0.000 0.486 154 K N 0.371 120.843 120.400 0.119 0.000 2.063 154 K HA -0.206 4.114 4.320 0.000 0.000 0.208 154 K C 1.719 178.305 176.600 -0.023 0.000 1.048 154 K CA 1.925 58.234 56.287 0.036 0.000 0.928 154 K CB -0.214 32.304 32.500 0.032 0.000 0.713 154 K HN 0.105 nan 8.250 nan 0.000 0.442 155 D N 0.823 121.189 120.400 -0.057 0.000 2.104 155 D HA -0.181 4.459 4.640 0.000 0.000 0.194 155 D C 1.953 178.174 176.300 -0.132 0.000 0.994 155 D CA 1.164 55.102 54.000 -0.104 0.000 0.830 155 D CB -0.177 40.531 40.800 -0.153 0.000 0.959 155 D HN 0.257 nan 8.370 nan 0.000 0.452 156 L N 0.648 121.800 121.223 -0.118 0.000 2.141 156 L HA -0.108 4.232 4.340 0.000 0.000 0.209 156 L C 2.310 179.170 176.870 -0.017 0.000 1.094 156 L CA 0.908 55.711 54.840 -0.061 0.000 0.763 156 L CB -0.355 41.733 42.059 0.049 0.000 0.908 156 L HN -0.005 nan 8.230 nan 0.000 0.437 157 E N 0.530 120.645 120.200 -0.142 0.000 2.051 157 E HA -0.218 4.132 4.350 0.000 0.000 0.192 157 E C 2.363 178.935 176.600 -0.047 0.000 0.991 157 E CA 1.284 57.505 56.400 -0.299 0.000 0.799 157 E CB -0.198 29.296 29.700 -0.343 0.000 0.748 157 E HN 0.492 nan 8.360 nan 0.000 0.449 158 A N 0.983 123.791 122.820 -0.020 0.000 1.898 158 A HA -0.157 4.163 4.320 0.000 0.000 0.216 158 A C 2.154 179.773 177.584 0.058 0.000 1.181 158 A CA 0.947 53.000 52.037 0.027 0.000 0.620 158 A CB -0.512 18.491 19.000 0.004 0.000 0.819 158 A HN 0.187 nan 8.150 nan 0.000 0.442 159 L N 0.757 121.976 121.223 -0.006 0.000 2.046 159 L HA -0.162 4.178 4.340 0.000 0.000 0.208 159 L C 2.905 179.921 176.870 0.244 0.000 1.077 159 L CA 2.545 57.368 54.840 -0.029 0.000 0.747 159 L CB -0.561 41.160 42.059 -0.563 0.000 0.896 159 L HN 0.553 nan 8.230 nan 0.000 0.432 160 S N -0.847 115.056 115.700 0.337 0.000 2.383 160 S HA -0.245 4.225 4.470 0.000 0.000 0.229 160 S C 2.167 176.947 174.600 0.300 0.000 1.030 160 S CA 1.186 59.598 58.200 0.353 0.000 1.002 160 S CB -0.560 62.808 63.200 0.280 0.000 0.829 160 S HN 0.502 nan 8.310 nan 0.000 0.467 161 R N 0.536 121.184 120.500 0.246 0.000 2.075 161 R HA 0.176 4.516 4.340 0.000 0.000 0.232 161 R C 2.406 178.831 176.300 0.208 0.000 1.126 161 R CA 1.531 57.754 56.100 0.205 0.000 0.963 161 R CB -0.601 29.795 30.300 0.159 0.000 0.858 161 R HN 0.461 nan 8.270 nan 0.000 0.435 162 I N 0.141 120.849 120.570 0.231 0.000 2.208 162 I HA -0.302 3.868 4.170 0.000 0.000 0.245 162 I C 1.852 178.126 176.117 0.261 0.000 1.097 162 I CA 1.420 62.847 61.300 0.212 0.000 1.363 162 I CB -0.225 37.892 38.000 0.195 0.000 1.051 162 I HN 0.035 nan 8.210 nan 0.000 0.413 163 F N 1.156 121.182 119.950 0.126 0.000 2.146 163 F HA -0.176 4.351 4.527 0.000 0.000 0.298 163 F C 2.464 178.319 175.800 0.092 0.000 1.096 163 F CA 1.429 59.507 58.000 0.129 0.000 1.275 163 F CB -0.640 38.486 39.000 0.210 0.000 1.008 163 F HN -0.104 nan 8.300 nan 0.000 0.480 164 K N 0.095 120.669 120.400 0.290 0.000 2.057 164 K HA -0.192 4.128 4.320 0.000 0.000 0.207 164 K C 1.922 178.588 176.600 0.110 0.000 1.049 164 K CA 1.699 58.088 56.287 0.169 0.000 0.931 164 K CB -0.288 32.300 32.500 0.148 0.000 0.714 164 K HN 0.290 nan 8.250 nan 0.000 0.440 165 E N 0.427 120.690 120.200 0.104 0.000 2.160 165 E HA -0.124 4.226 4.350 0.000 0.000 0.195 165 E C 0.985 177.605 176.600 0.033 0.000 0.991 165 E CA 0.818 57.255 56.400 0.062 0.000 0.810 165 E CB 0.070 29.806 29.700 0.060 0.000 0.742 165 E HN 0.287 nan 8.360 nan 0.000 0.466 166 N N 0.831 119.544 118.700 0.021 0.000 2.214 166 N HA -0.037 4.703 4.740 0.000 0.000 0.214 166 N C -0.580 174.918 175.510 -0.020 0.000 1.132 166 N CA 0.154 53.193 53.050 -0.019 0.000 0.856 166 N CB 0.830 39.279 38.487 -0.064 0.000 1.020 166 N HN -0.005 nan 8.380 nan 0.000 0.509 167 D N 1.089 121.499 120.400 0.016 0.000 2.699 167 D HA -0.135 4.505 4.640 0.000 0.000 0.239 167 D C -1.047 175.261 176.300 0.014 0.000 1.136 167 D CA 0.942 54.956 54.000 0.023 0.000 0.668 167 D CB -1.346 39.457 40.800 0.005 0.000 1.060 167 D HN 0.079 nan 8.370 nan 0.000 0.429 168 T N 1.192 115.757 114.554 0.018 0.000 2.797 168 T HA 0.320 4.670 4.350 0.000 0.000 0.279 168 T C 0.259 175.074 174.700 0.192 0.000 0.991 168 T CA -0.747 61.349 62.100 -0.006 0.000 0.979 168 T CB 1.876 70.568 68.868 -0.292 0.000 0.943 168 T HN 0.167 nan 8.240 nan 0.000 0.444 169 K N 3.829 124.342 120.400 0.189 0.000 2.276 169 K HA 0.314 4.634 4.320 0.000 0.000 0.283 169 K C -2.569 174.268 176.600 0.395 0.000 1.044 169 K CA -1.966 54.460 56.287 0.230 0.000 0.944 169 K CB 0.450 33.025 32.500 0.124 0.000 1.012 169 K HN 0.200 nan 8.250 nan 0.000 0.472 170 P HA 0.060 nan 4.420 nan 0.000 0.276 170 P C -1.462 175.877 177.300 0.066 0.000 1.235 170 P CA -0.145 63.033 63.100 0.131 0.000 0.772 170 P CB 0.865 32.285 31.700 -0.468 0.000 0.871 171 E N 3.638 123.930 120.200 0.155 0.000 2.113 171 E HA 0.296 4.646 4.350 0.000 0.000 0.273 171 E C -1.010 175.640 176.600 0.083 0.000 0.924 171 E CA -0.563 55.888 56.400 0.084 0.000 0.764 171 E CB 0.327 30.088 29.700 0.103 0.000 1.104 171 E HN 0.391 nan 8.360 nan 0.000 0.406 172 L N 5.007 126.233 121.223 0.006 0.000 2.270 172 L HA 0.300 4.640 4.340 0.000 0.000 0.286 172 L C 0.005 176.915 176.870 0.067 0.000 1.059 172 L CA -0.304 54.547 54.840 0.018 0.000 0.839 172 L CB 0.907 42.907 42.059 -0.099 0.000 1.221 172 L HN 0.488 nan 8.230 nan 0.000 0.431 173 E N 2.970 123.257 120.200 0.144 0.000 2.052 173 E HA 0.211 4.561 4.350 0.000 0.000 0.283 173 E C -0.989 175.688 176.600 0.128 0.000 1.071 173 E CA -0.390 56.070 56.400 0.100 0.000 0.851 173 E CB 0.976 30.782 29.700 0.177 0.000 1.066 173 E HN 0.541 nan 8.360 nan 0.000 0.396 174 C N 3.519 122.855 119.300 0.059 0.000 2.281 174 C HA 0.272 4.732 4.460 0.000 0.000 0.325 174 C C 0.365 175.360 174.990 0.009 0.000 1.282 174 C CA -0.623 58.476 59.018 0.135 0.000 1.640 174 C CB -0.722 27.136 27.740 0.198 0.000 2.288 174 C HN 0.796 nan 8.230 nan 0.000 0.507 175 Y N 0.258 120.600 120.300 0.070 0.000 2.467 175 Y HA 0.306 4.857 4.550 0.000 0.000 0.250 175 Y C 0.863 176.719 175.900 -0.074 0.000 1.155 175 Y CA 0.090 58.185 58.100 -0.008 0.000 1.249 175 Y CB 0.183 38.661 38.460 0.031 0.000 1.146 175 Y HN 0.640 nan 8.280 nan 0.000 0.524 176 D N -1.954 118.498 120.400 0.086 0.000 2.710 176 D HA 0.219 4.859 4.640 0.000 0.000 0.276 176 D C 0.691 177.020 176.300 0.047 0.000 1.267 176 D CA -0.366 53.657 54.000 0.037 0.000 0.772 176 D CB 1.239 42.077 40.800 0.064 0.000 1.299 176 D HN -0.211 nan 8.370 nan 0.000 0.421 177 I N 0.865 121.480 120.570 0.074 0.000 2.226 177 I HA -0.080 4.090 4.170 0.000 0.000 0.245 177 I C 2.313 178.565 176.117 0.225 0.000 1.100 177 I CA 1.763 63.148 61.300 0.142 0.000 1.374 177 I CB -1.465 36.687 38.000 0.253 0.000 1.057 177 I HN 0.584 nan 8.210 nan 0.000 0.413 178 G N 0.265 109.173 108.800 0.180 0.000 2.450 178 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 178 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 178 G C 1.560 176.582 174.900 0.203 0.000 1.130 178 G CA 0.335 45.545 45.100 0.184 0.000 0.760 178 G HN 0.481 nan 8.290 nan 0.000 0.557 179 Q N -0.429 119.460 119.800 0.148 0.000 2.245 179 Q HA 0.124 4.464 4.340 0.000 0.000 0.201 179 Q C 2.548 178.622 176.000 0.125 0.000 0.955 179 Q CA 0.422 56.304 55.803 0.132 0.000 0.870 179 Q CB -0.039 28.783 28.738 0.140 0.000 0.945 179 Q HN 0.548 nan 8.270 nan 0.000 0.461 180 I N -0.488 120.137 120.570 0.092 0.000 2.252 180 I HA -0.256 3.914 4.170 0.000 0.000 0.245 180 I C 1.720 177.834 176.117 -0.005 0.000 1.102 180 I CA 1.163 62.462 61.300 -0.002 0.000 1.385 180 I CB -0.368 37.562 38.000 -0.118 0.000 1.064 180 I HN 0.154 nan 8.210 nan 0.000 0.414 181 Y N 1.858 122.186 120.300 0.047 0.000 2.128 181 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 181 Y C 2.575 178.573 175.900 0.163 0.000 1.154 181 Y CA 1.821 59.974 58.100 0.088 0.000 1.149 181 Y CB -0.594 37.912 38.460 0.076 0.000 0.976 181 Y HN 0.246 nan 8.280 nan 0.000 0.505 182 N N -0.833 118.068 118.700 0.336 0.000 2.104 182 N HA -0.158 4.582 4.740 0.000 0.000 0.190 182 N C 1.803 177.527 175.510 0.357 0.000 1.024 182 N CA 1.990 55.280 53.050 0.401 0.000 0.853 182 N CB -1.012 37.627 38.487 0.253 0.000 1.008 182 N HN 0.290 nan 8.380 nan 0.000 0.424 183 T N 0.994 115.660 114.554 0.187 0.000 2.684 183 T HA -0.105 4.245 4.350 0.000 0.000 0.267 183 T C 1.974 176.718 174.700 0.074 0.000 1.036 183 T CA 1.530 63.686 62.100 0.092 0.000 1.148 183 T CB -0.476 68.390 68.868 -0.004 0.000 0.863 183 T HN 0.372 nan 8.240 nan 0.000 0.436 184 A N 1.220 124.063 122.820 0.038 0.000 1.908 184 A HA 0.046 4.366 4.320 0.000 0.000 0.218 184 A C 1.144 178.703 177.584 -0.041 0.000 1.181 184 A CA 0.812 52.809 52.037 -0.067 0.000 0.627 184 A CB -0.901 18.077 19.000 -0.037 0.000 0.818 184 A HN 0.475 nan 8.150 nan 0.000 0.445 188 H N 0.916 119.801 119.070 -0.308 0.000 2.495 188 H HA 0.082 4.638 4.556 0.000 0.000 0.287 188 H C 1.045 176.144 175.328 -0.381 0.000 1.033 188 H CA 1.107 56.878 56.048 -0.463 0.000 1.307 188 H CB 0.215 29.800 29.762 -0.296 0.000 1.401 188 H HN 0.206 nan 8.280 nan 0.000 0.555 189 E N 0.050 120.073 120.200 -0.296 0.000 2.502 189 E HA 0.010 4.360 4.350 0.000 0.000 0.194 189 E C 1.471 177.801 176.600 -0.450 0.000 1.062 189 E CA 0.663 56.835 56.400 -0.381 0.000 0.867 189 E CB 0.438 29.861 29.700 -0.461 0.000 0.888 189 E HN 0.693 nan 8.360 nan 0.000 0.510 190 G N 0.636 109.242 108.800 -0.323 0.000 2.157 190 G HA2 -0.317 3.643 3.960 0.000 0.000 0.239 190 G HA3 -0.317 3.643 3.960 0.000 0.000 0.239 190 G C 0.653 175.396 174.900 -0.262 0.000 0.982 190 G CA 0.383 45.309 45.100 -0.291 0.000 0.650 190 G HN 0.303 nan 8.290 nan 0.000 0.527 191 Y N -0.141 120.144 120.300 -0.026 0.000 2.397 191 Y HA 0.457 5.007 4.550 0.000 0.000 0.292 191 Y C 1.798 177.700 175.900 0.003 0.000 1.115 191 Y CA 0.584 58.688 58.100 0.007 0.000 1.208 191 Y CB 0.313 38.789 38.460 0.027 0.000 1.046 191 Y HN 0.262 nan 8.280 nan 0.000 0.552 192 L N 0.913 122.227 121.223 0.151 0.000 2.307 192 L HA 0.371 4.711 4.340 0.000 0.000 0.284 192 L C -0.469 176.466 176.870 0.109 0.000 1.023 192 L CA -0.870 53.997 54.840 0.045 0.000 0.810 192 L CB 1.607 43.641 42.059 -0.042 0.000 1.231 192 L HN -0.123 nan 8.230 nan 0.000 0.423 193 E N 5.756 125.983 120.200 0.046 0.000 2.227 193 E HA 0.352 4.702 4.350 0.000 0.000 0.282 193 E C -2.358 174.255 176.600 0.021 0.000 1.015 193 E CA -1.787 54.657 56.400 0.072 0.000 0.823 193 E CB 1.101 30.833 29.700 0.053 0.000 1.081 193 E HN 0.180 nan 8.360 nan 0.000 0.396 194 P HA 0.286 nan 4.420 nan 0.000 0.276 194 P C -2.491 174.805 177.300 -0.006 0.000 1.244 194 P CA -1.489 61.586 63.100 -0.042 0.000 0.801 194 P CB 0.048 31.780 31.700 0.054 0.000 1.006 195 P HA 0.244 nan 4.420 nan 0.000 0.276 195 P C -0.166 177.082 177.300 -0.088 0.000 1.230 195 P CA -0.013 63.049 63.100 -0.064 0.000 0.776 195 P CB 0.575 32.256 31.700 -0.032 0.000 0.888 196 L N 2.517 123.653 121.223 -0.144 0.000 2.436 196 L HA 0.399 4.739 4.340 0.000 0.000 0.265 196 L C 0.987 177.839 176.870 -0.031 0.000 1.168 196 L CA -0.571 54.185 54.840 -0.140 0.000 0.815 196 L CB 0.180 42.086 42.059 -0.254 0.000 1.109 196 L HN 0.317 nan 8.230 nan 0.000 0.462 197 R N 2.686 123.161 120.500 -0.042 0.000 2.310 197 R HA 0.570 4.910 4.340 0.000 0.000 0.324 197 R C -1.419 174.868 176.300 -0.022 0.000 0.955 197 R CA -0.241 55.854 56.100 -0.008 0.000 0.830 197 R CB 0.440 30.732 30.300 -0.012 0.000 1.154 197 R HN 0.505 nan 8.270 nan 0.000 0.458 198 L N 3.437 124.660 121.223 0.001 0.000 2.334 198 L HA 0.572 4.912 4.340 0.000 0.000 0.273 198 L C -0.343 176.422 176.870 -0.175 0.000 1.013 198 L CA -1.076 53.713 54.840 -0.085 0.000 0.816 198 L CB 2.038 44.014 42.059 -0.140 0.000 1.278 198 L HN 0.591 nan 8.230 nan 0.000 0.431 199 Q N 1.597 121.309 119.800 -0.147 0.000 2.321 199 Q HA 0.494 4.834 4.340 0.000 0.000 0.270 199 Q C -1.748 174.245 176.000 -0.011 0.000 1.032 199 Q CA -0.545 55.179 55.803 -0.131 0.000 0.784 199 Q CB 1.783 30.486 28.738 -0.058 0.000 1.264 199 Q HN 0.347 nan 8.270 nan 0.000 0.448 200 F N 4.341 124.369 119.950 0.130 0.000 2.405 200 F HA 0.469 4.996 4.527 0.000 0.000 0.355 200 F C -0.034 175.800 175.800 0.056 0.000 1.121 200 F CA -1.003 57.045 58.000 0.079 0.000 1.112 200 F CB 0.747 39.892 39.000 0.241 0.000 1.126 200 F HN 0.397 nan 8.300 nan 0.000 0.481 201 I N 4.512 125.070 120.570 -0.020 0.000 2.382 201 I HA 0.279 4.449 4.170 0.000 0.000 0.286 201 I C -0.418 175.614 176.117 -0.141 0.000 1.002 201 I CA -0.484 60.749 61.300 -0.111 0.000 1.135 201 I CB 1.207 38.911 38.000 -0.492 0.000 1.288 201 I HN 0.489 nan 8.210 nan 0.000 0.448 202 H N 4.510 123.611 119.070 0.052 0.000 2.489 202 H HA 0.390 4.946 4.556 0.000 0.000 0.343 202 H C 0.700 176.046 175.328 0.030 0.000 1.086 202 H CA 0.028 56.097 56.048 0.035 0.000 1.198 202 H CB 2.252 32.030 29.762 0.026 0.000 1.490 202 H HN 0.946 nan 8.280 nan 0.000 0.504 203 G N 3.162 112.002 108.800 0.067 0.000 2.154 203 G HA2 -0.202 3.758 3.960 0.000 0.000 0.186 203 G HA3 -0.202 3.758 3.960 0.000 0.000 0.186 203 G C -0.040 174.866 174.900 0.009 0.000 1.000 203 G CA -0.576 44.545 45.100 0.034 0.000 0.664 203 G HN 0.418 nan 8.290 nan 0.000 0.513 204 I N 1.268 121.812 120.570 -0.043 0.000 2.474 204 I HA 0.345 4.515 4.170 0.000 0.000 0.287 204 I C 0.783 176.793 176.117 -0.179 0.000 1.048 204 I CA -1.181 59.999 61.300 -0.200 0.000 1.383 204 I CB 1.149 38.860 38.000 -0.481 0.000 1.412 204 I HN 0.134 nan 8.210 nan 0.000 0.531 205 L N 6.481 127.602 121.223 -0.170 0.000 2.456 205 L HA 0.479 4.819 4.340 0.000 0.000 0.277 205 L C 0.780 177.575 176.870 -0.125 0.000 1.124 205 L CA 0.878 55.657 54.840 -0.101 0.000 0.880 205 L CB -0.044 41.978 42.059 -0.062 0.000 1.192 205 L HN 0.905 nan 8.230 nan 0.000 0.463 206 G N 2.448 111.195 108.800 -0.089 0.000 2.296 206 G HA2 -0.075 3.885 3.960 0.000 0.000 0.188 206 G HA3 -0.075 3.885 3.960 0.000 0.000 0.188 206 G C 0.279 175.132 174.900 -0.077 0.000 1.000 206 G CA -0.200 44.856 45.100 -0.073 0.000 0.672 206 G HN 1.149 nan 8.290 nan 0.000 0.483 207 G N -0.758 107.988 108.800 -0.090 0.000 3.140 207 G HA2 0.686 4.646 3.960 0.000 0.000 0.271 207 G HA3 0.686 4.646 3.960 0.000 0.000 0.271 207 G C -0.289 174.592 174.900 -0.032 0.000 1.370 207 G CA -0.485 44.597 45.100 -0.029 0.000 1.014 207 G HN 0.779 nan 8.290 nan 0.000 0.541 208 I N 0.596 121.143 120.570 -0.039 0.000 2.754 208 I HA 0.423 4.593 4.170 0.000 0.000 0.285 208 I C 1.344 177.432 176.117 -0.048 0.000 1.166 208 I CA 0.040 61.304 61.300 -0.060 0.000 1.417 208 I CB 0.762 38.697 38.000 -0.109 0.000 1.382 208 I HN 0.552 nan 8.210 nan 0.000 0.588 209 G N 2.714 111.504 108.800 -0.016 0.000 2.489 209 G HA2 0.207 4.167 3.960 0.000 0.000 0.271 209 G HA3 0.207 4.167 3.960 0.000 0.000 0.271 209 G C 0.440 175.353 174.900 0.023 0.000 1.427 209 G CA 0.323 45.404 45.100 -0.031 0.000 1.057 209 G HN 0.688 nan 8.290 nan 0.000 0.532 210 T N -2.774 111.668 114.554 -0.186 0.000 3.174 210 T HA 0.593 4.943 4.350 0.000 0.000 0.269 210 T C 0.780 175.291 174.700 -0.314 0.000 1.017 210 T CA 0.414 62.308 62.100 -0.344 0.000 0.899 210 T CB 0.171 68.411 68.868 -1.048 0.000 1.077 210 T HN 0.784 nan 8.240 nan 0.000 0.552 211 A N 1.072 123.794 122.820 -0.162 0.000 2.445 211 A HA 0.519 4.839 4.320 0.000 0.000 0.242 211 A C 1.665 179.206 177.584 -0.071 0.000 1.075 211 A CA -0.427 51.553 52.037 -0.094 0.000 0.777 211 A CB 0.179 19.147 19.000 -0.053 0.000 1.013 211 A HN 0.211 nan 8.150 nan 0.000 0.493 212 V N 1.940 121.833 119.914 -0.036 0.000 2.324 212 V HA -0.276 3.844 4.120 0.000 0.000 0.250 212 V C 2.391 178.479 176.094 -0.010 0.000 1.060 212 V CA 2.699 64.987 62.300 -0.019 0.000 1.042 212 V CB -1.157 30.674 31.823 0.012 0.000 0.650 212 V HN 1.008 nan 8.190 nan 0.000 0.450 213 E N 0.237 120.436 120.200 -0.001 0.000 2.086 213 E HA -0.240 4.110 4.350 0.000 0.000 0.200 213 E C 1.964 178.592 176.600 0.047 0.000 1.012 213 E CA 1.787 58.196 56.400 0.015 0.000 0.812 213 E CB -0.377 29.315 29.700 -0.013 0.000 0.743 213 E HN 0.632 nan 8.360 nan 0.000 0.453 214 D N -0.382 120.042 120.400 0.041 0.000 2.117 214 D HA -0.109 4.531 4.640 0.000 0.000 0.198 214 D C 2.057 178.463 176.300 0.178 0.000 0.982 214 D CA 0.912 54.988 54.000 0.127 0.000 0.828 214 D CB -0.305 40.603 40.800 0.180 0.000 0.967 214 D HN 0.058 nan 8.370 nan 0.000 0.464 215 V N 1.242 121.143 119.914 -0.022 0.000 2.295 215 V HA -0.219 3.901 4.120 0.000 0.000 0.246 215 V C 2.533 178.574 176.094 -0.088 0.000 1.049 215 V CA 1.109 63.317 62.300 -0.153 0.000 1.024 215 V CB -0.495 31.175 31.823 -0.255 0.000 0.648 215 V HN 0.113 nan 8.190 nan 0.000 0.447 216 L N -1.218 119.988 121.223 -0.028 0.000 2.046 216 L HA -0.033 4.307 4.340 0.000 0.000 0.208 216 L C 1.257 178.095 176.870 -0.053 0.000 1.077 216 L CA 1.442 56.265 54.840 -0.029 0.000 0.747 216 L CB -0.527 41.549 42.059 0.028 0.000 0.896 216 L HN 0.251 nan 8.230 nan 0.000 0.432 220 Q N 0.784 120.378 119.800 -0.343 0.000 2.170 220 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 220 Q C 1.394 177.168 176.000 -0.378 0.000 0.976 220 Q CA 2.269 57.895 55.803 -0.295 0.000 0.858 220 Q CB -0.016 28.550 28.738 -0.287 0.000 0.907 220 Q HN 0.328 nan 8.270 nan 0.000 0.433 221 T N 0.786 115.010 114.554 -0.549 0.000 2.708 221 T HA -0.148 4.202 4.350 0.000 0.000 0.266 221 T C 1.933 176.394 174.700 -0.397 0.000 1.037 221 T CA 1.204 62.995 62.100 -0.516 0.000 1.146 221 T CB -0.289 68.252 68.868 -0.545 0.000 0.865 221 T HN 0.401 nan 8.240 nan 0.000 0.435 222 A N 2.074 124.661 122.820 -0.388 0.000 1.877 222 A HA -0.173 4.147 4.320 0.000 0.000 0.216 222 A C 2.115 179.515 177.584 -0.306 0.000 1.186 222 A CA 1.829 53.598 52.037 -0.447 0.000 0.620 222 A CB -0.756 17.877 19.000 -0.611 0.000 0.822 222 A HN 0.343 nan 8.150 nan 0.000 0.443 223 D N -0.769 119.579 120.400 -0.087 0.000 2.116 223 D HA -0.190 4.450 4.640 0.000 0.000 0.193 223 D C 2.094 178.393 176.300 -0.001 0.000 0.998 223 D CA 1.662 55.707 54.000 0.074 0.000 0.836 223 D CB -0.340 40.490 40.800 0.050 0.000 0.951 223 D HN 0.573 nan 8.370 nan 0.000 0.449 224 R N 0.316 120.766 120.500 -0.085 0.000 2.062 224 R HA -0.037 4.303 4.340 0.000 0.000 0.231 224 R C 2.444 178.715 176.300 -0.049 0.000 1.136 224 R CA 0.892 56.951 56.100 -0.069 0.000 0.948 224 R CB -0.277 29.954 30.300 -0.114 0.000 0.845 224 R HN 0.168 nan 8.270 nan 0.000 0.430 225 L N -0.087 121.065 121.223 -0.119 0.000 2.109 225 L HA -0.052 4.288 4.340 0.000 0.000 0.207 225 L C 2.202 179.131 176.870 0.099 0.000 1.086 225 L CA 1.000 55.803 54.840 -0.060 0.000 0.760 225 L CB -0.103 41.810 42.059 -0.243 0.000 0.910 225 L HN 0.283 nan 8.230 nan 0.000 0.437 226 I N -1.401 119.183 120.570 0.024 0.000 3.300 226 I HA 0.237 4.407 4.170 0.000 0.000 0.279 226 I C 0.718 176.958 176.117 0.205 0.000 1.172 226 I CA 0.391 61.750 61.300 0.098 0.000 1.431 226 I CB 0.423 38.293 38.000 -0.216 0.000 1.240 226 I HN 0.253 nan 8.210 nan 0.000 0.453 227 G N 1.463 110.357 108.800 0.156 0.000 3.067 227 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 227 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 227 G C 0.165 175.219 174.900 0.256 0.000 1.119 227 G CA -0.599 44.610 45.100 0.182 0.000 0.790 227 G HN 0.133 nan 8.290 nan 0.000 0.605 228 R N 1.273 121.894 120.500 0.203 0.000 2.103 228 R HA -0.063 4.277 4.340 0.000 0.000 0.242 228 R C 2.860 179.187 176.300 0.044 0.000 1.142 228 R CA 2.730 58.911 56.100 0.136 0.000 0.960 228 R CB -0.205 30.136 30.300 0.067 0.000 0.858 228 R HN 0.954 nan 8.270 nan 0.000 0.439 229 E N 0.952 121.193 120.200 0.068 0.000 2.418 229 E HA -0.092 4.258 4.350 0.000 0.000 0.197 229 E C 1.074 177.701 176.600 0.046 0.000 1.026 229 E CA 1.237 57.659 56.400 0.037 0.000 0.862 229 E CB -0.701 29.026 29.700 0.046 0.000 0.799 229 E HN 0.647 nan 8.360 nan 0.000 0.518 230 N N -1.473 117.286 118.700 0.098 0.000 2.236 230 N HA 0.224 4.964 4.740 0.000 0.000 0.196 230 N C -0.289 175.251 175.510 0.050 0.000 1.114 230 N CA 0.070 53.152 53.050 0.054 0.000 0.859 230 N CB 0.459 38.973 38.487 0.045 0.000 0.982 230 N HN 0.621 nan 8.380 nan 0.000 0.493 231 Y N -1.352 118.898 120.300 -0.083 0.000 2.625 231 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 231 Y C -0.784 175.122 175.900 0.010 0.000 1.123 231 Y CA -1.463 56.590 58.100 -0.079 0.000 1.046 231 Y CB 0.671 39.070 38.460 -0.102 0.000 1.299 231 Y HN -0.169 nan 8.280 nan 0.000 0.464 232 T N -0.208 114.311 114.554 -0.058 0.000 2.930 232 T HA 0.790 5.140 4.350 0.000 0.000 0.290 232 T C -1.281 173.483 174.700 0.107 0.000 1.052 232 T CA -0.536 61.489 62.100 -0.124 0.000 1.017 232 T CB 2.072 70.863 68.868 -0.129 0.000 1.137 232 T HN 1.308 nan 8.240 nan 0.000 0.511 233 W N 0.167 121.353 121.300 -0.190 0.000 3.107 233 W HA 0.752 5.412 4.660 0.000 0.000 0.331 233 W C -1.418 174.971 176.519 -0.216 0.000 1.204 233 W CA -1.158 56.040 57.345 -0.245 0.000 1.184 233 W CB 1.023 30.274 29.460 -0.349 0.000 1.421 233 W HN 0.854 nan 8.180 nan 0.000 0.544 234 S N 1.590 117.215 115.700 -0.127 0.000 2.671 234 S HA 0.868 5.338 4.470 0.000 0.000 0.299 234 S C -1.570 173.075 174.600 0.075 0.000 1.116 234 S CA -0.781 57.332 58.200 -0.145 0.000 0.912 234 S CB 1.928 65.064 63.200 -0.106 0.000 1.130 234 S HN 0.636 nan 8.310 nan 0.000 0.501 235 L N 2.007 123.300 121.223 0.117 0.000 2.434 235 L HA 0.833 5.173 4.340 0.000 0.000 0.260 235 L C -1.863 175.115 176.870 0.180 0.000 0.983 235 L CA -0.639 54.366 54.840 0.275 0.000 0.820 235 L CB 2.020 44.336 42.059 0.429 0.000 1.361 235 L HN 0.501 nan 8.230 nan 0.000 0.410 236 V N 2.997 123.039 119.914 0.215 0.000 2.409 236 V HA 0.635 4.755 4.120 0.000 0.000 0.291 236 V C 0.424 176.657 176.094 0.232 0.000 1.020 236 V CA -0.321 62.088 62.300 0.182 0.000 0.848 236 V CB 1.442 33.349 31.823 0.141 0.000 0.990 236 V HN 0.872 nan 8.190 nan 0.000 0.430 237 G N 3.334 112.261 108.800 0.212 0.000 2.319 237 G HA2 0.615 4.575 3.960 0.000 0.000 0.308 237 G HA3 0.615 4.575 3.960 0.000 0.000 0.308 237 G C 0.090 175.149 174.900 0.265 0.000 1.117 237 G CA -0.141 45.106 45.100 0.247 0.000 0.903 237 G HN 1.060 nan 8.290 nan 0.000 0.436 238 A N 2.150 125.138 122.820 0.279 0.000 2.425 238 A HA 0.703 5.023 4.320 0.000 0.000 0.249 238 A C 1.463 179.246 177.584 0.332 0.000 1.084 238 A CA 0.976 53.182 52.037 0.281 0.000 0.781 238 A CB -0.159 18.984 19.000 0.238 0.000 1.019 238 A HN 2.533 nan 8.150 nan 0.000 0.490 239 G N 2.357 111.337 108.800 0.300 0.000 2.583 239 G HA2 -0.395 3.565 3.960 0.000 0.000 0.292 239 G HA3 -0.395 3.565 3.960 0.000 0.000 0.292 239 G C 1.039 176.029 174.900 0.151 0.000 1.203 239 G CA 1.068 46.325 45.100 0.262 0.000 0.987 239 G HN 1.696 nan 8.290 nan 0.000 0.554 240 R N 0.255 120.740 120.500 -0.026 0.000 2.328 240 R HA 0.239 4.579 4.340 0.000 0.000 0.207 240 R C 1.904 178.007 176.300 -0.328 0.000 1.056 240 R CA 1.898 57.867 56.100 -0.218 0.000 1.016 240 R CB -0.314 29.746 30.300 -0.400 0.000 0.872 240 R HN 0.391 nan 8.270 nan 0.000 0.471 241 F N 1.547 121.538 119.950 0.070 0.000 2.797 241 F HA 0.162 4.689 4.527 0.000 0.000 0.302 241 F C 1.523 177.368 175.800 0.074 0.000 1.130 241 F CA -0.274 57.764 58.000 0.064 0.000 1.387 241 F CB -0.292 38.748 39.000 0.068 0.000 1.107 241 F HN 0.129 nan 8.300 nan 0.000 0.577 245 L N 0.131 121.435 121.223 0.135 0.000 2.156 245 L HA 0.091 4.431 4.340 0.000 0.000 0.208 245 L C 2.248 179.179 176.870 0.102 0.000 1.095 245 L CA 1.783 56.687 54.840 0.107 0.000 0.770 245 L CB -0.945 41.172 42.059 0.096 0.000 0.914 245 L HN 0.206 nan 8.230 nan 0.000 0.439 246 G N -0.049 108.812 108.800 0.101 0.000 2.418 246 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 246 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 246 G C 1.579 176.510 174.900 0.052 0.000 1.158 246 G CA 1.341 46.486 45.100 0.076 0.000 0.771 246 G HN 0.281 nan 8.290 nan 0.000 0.545 247 T N 1.287 115.872 114.554 0.052 0.000 2.708 247 T HA -0.154 4.196 4.350 0.000 0.000 0.266 247 T C 2.243 176.975 174.700 0.053 0.000 1.037 247 T CA 1.201 63.326 62.100 0.041 0.000 1.146 247 T CB -0.316 68.575 68.868 0.038 0.000 0.865 247 T HN 0.138 nan 8.240 nan 0.000 0.435 248 L N 1.760 123.027 121.223 0.073 0.000 1.997 248 L HA -0.134 4.206 4.340 0.000 0.000 0.216 248 L C 2.638 179.591 176.870 0.138 0.000 1.074 248 L CA 2.204 57.101 54.840 0.095 0.000 0.763 248 L CB -1.205 40.909 42.059 0.091 0.000 0.890 248 L HN 0.253 nan 8.230 nan 0.000 0.434 249 A N -1.185 121.728 122.820 0.154 0.000 1.892 249 A HA -0.200 4.120 4.320 0.000 0.000 0.218 249 A C 2.287 179.871 177.584 -0.000 0.000 1.188 249 A CA 2.373 54.517 52.037 0.178 0.000 0.631 249 A CB -1.283 17.767 19.000 0.084 0.000 0.822 249 A HN 0.347 nan 8.150 nan 0.000 0.447 250 V N 0.276 120.171 119.914 -0.033 0.000 2.343 250 V HA -0.176 3.944 4.120 0.000 0.000 0.247 250 V C 1.674 177.762 176.094 -0.011 0.000 1.051 250 V CA 1.269 63.532 62.300 -0.062 0.000 1.036 250 V CB -0.784 31.012 31.823 -0.045 0.000 0.654 250 V HN 0.481 nan 8.190 nan 0.000 0.451 254 G N -0.139 108.324 108.800 -0.562 0.000 2.547 254 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 254 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 254 G C -0.877 173.558 174.900 -0.774 0.000 1.211 254 G CA -0.262 43.977 45.100 -1.436 0.000 0.950 254 G HN 0.028 nan 8.290 nan 0.000 0.504 255 D N -1.520 118.428 120.400 -0.754 0.000 2.387 255 D HA 0.488 5.128 4.640 0.000 0.000 0.255 255 D C -0.392 175.739 176.300 -0.281 0.000 1.081 255 D CA -0.193 53.573 54.000 -0.389 0.000 0.994 255 D CB 2.281 42.904 40.800 -0.295 0.000 1.127 255 D HN 0.187 nan 8.370 nan 0.000 0.513 256 V N 0.188 120.014 119.914 -0.146 0.000 2.789 256 V HA 0.528 4.648 4.120 0.000 0.000 0.311 256 V C -1.203 174.879 176.094 -0.019 0.000 1.073 256 V CA -0.760 61.503 62.300 -0.062 0.000 0.921 256 V CB 2.299 34.099 31.823 -0.039 0.000 1.009 256 V HN 0.529 nan 8.190 nan 0.000 0.426 257 R N 4.251 124.763 120.500 0.021 0.000 2.599 257 R HA 0.845 5.185 4.340 0.000 0.000 0.295 257 R C -1.111 175.232 176.300 0.072 0.000 0.963 257 R CA -0.246 55.881 56.100 0.045 0.000 0.883 257 R CB 2.002 32.330 30.300 0.047 0.000 1.171 257 R HN 0.850 nan 8.270 nan 0.000 0.450 258 V N 0.220 120.181 119.914 0.077 0.000 3.105 258 V HA 1.025 5.146 4.120 0.000 0.000 0.311 258 V C -0.051 176.106 176.094 0.105 0.000 1.282 258 V CA -0.191 62.163 62.300 0.089 0.000 1.065 258 V CB 1.338 33.202 31.823 0.068 0.000 1.136 258 V HN 1.059 nan 8.190 nan 0.000 0.469 259 G N -1.163 107.701 108.800 0.106 0.000 2.375 259 G HA2 0.038 3.998 3.960 0.000 0.000 0.663 259 G HA3 0.038 3.998 3.960 0.000 0.000 0.663 259 G C -0.447 174.532 174.900 0.132 0.000 1.391 259 G CA -0.335 44.831 45.100 0.111 0.000 0.949 259 G HN 1.202 nan 8.290 nan 0.000 0.646 260 L N 0.225 121.518 121.223 0.116 0.000 2.362 260 L HA 0.004 4.344 4.340 0.000 0.000 0.219 260 L C 2.661 179.669 176.870 0.231 0.000 1.134 260 L CA 1.752 56.668 54.840 0.126 0.000 0.807 260 L CB -0.197 41.912 42.059 0.082 0.000 0.927 260 L HN 0.911 nan 8.230 nan 0.000 0.447 261 E N 0.728 121.044 120.200 0.194 0.000 2.118 261 E HA -0.257 4.093 4.350 0.000 0.000 0.195 261 E C 1.222 177.956 176.600 0.224 0.000 0.992 261 E CA 1.828 58.336 56.400 0.180 0.000 0.804 261 E CB 0.189 29.958 29.700 0.115 0.000 0.741 261 E HN 0.478 nan 8.360 nan 0.000 0.458 262 D N -0.617 119.944 120.400 0.268 0.000 2.338 262 D HA 0.071 4.711 4.640 0.000 0.000 0.208 262 D C 0.205 176.743 176.300 0.397 0.000 0.997 262 D CA 0.388 54.554 54.000 0.276 0.000 0.880 262 D CB 0.867 41.796 40.800 0.215 0.000 0.980 262 D HN -0.016 nan 8.370 nan 0.000 0.509 263 S N -0.370 115.551 115.700 0.369 0.000 2.543 263 S HA 0.356 4.826 4.470 0.000 0.000 0.271 263 S C 0.005 174.656 174.600 0.086 0.000 1.148 263 S CA -0.624 57.751 58.200 0.291 0.000 0.914 263 S CB 0.926 64.271 63.200 0.242 0.000 1.096 263 S HN -0.031 nan 8.310 nan 0.000 0.471 264 L N 3.109 124.265 121.223 -0.113 0.000 2.591 264 L HA 0.308 4.648 4.340 0.000 0.000 0.228 264 L C -0.610 176.013 176.870 -0.412 0.000 1.133 264 L CA 0.281 54.907 54.840 -0.358 0.000 0.880 264 L CB -0.184 41.511 42.059 -0.607 0.000 1.033 264 L HN 0.593 nan 8.230 nan 0.000 0.450 265 Y N -1.516 118.786 120.300 0.003 0.000 2.487 265 Y HA 0.201 4.751 4.550 0.000 0.000 0.337 265 Y C 0.754 176.654 175.900 0.002 0.000 1.076 265 Y CA -0.600 57.504 58.100 0.006 0.000 1.115 265 Y CB 1.931 40.392 38.460 0.002 0.000 1.235 265 Y HN -0.251 nan 8.280 nan 0.000 0.468 266 I N 0.288 120.937 120.570 0.132 0.000 3.172 266 I HA 0.183 4.353 4.170 0.000 0.000 0.278 266 I C -0.045 176.113 176.117 0.069 0.000 1.174 266 I CA 0.862 62.202 61.300 0.068 0.000 1.445 266 I CB 0.212 38.221 38.000 0.014 0.000 1.175 266 I HN 0.722 nan 8.210 nan 0.000 0.447 267 E N -0.483 119.772 120.200 0.090 0.000 2.445 267 E HA 0.603 4.953 4.350 0.000 0.000 0.273 267 E C -0.393 176.226 176.600 0.033 0.000 0.961 267 E CA -0.958 55.468 56.400 0.044 0.000 0.807 267 E CB 0.502 30.215 29.700 0.023 0.000 1.362 267 E HN -0.013 nan 8.360 nan 0.000 0.453 268 R N 0.683 121.157 120.500 -0.044 0.000 2.501 268 R HA 0.293 4.633 4.340 0.000 0.000 0.319 268 R C 1.050 177.307 176.300 -0.072 0.000 0.913 268 R CA 0.975 57.007 56.100 -0.113 0.000 1.104 268 R CB -1.793 28.445 30.300 -0.103 0.000 0.901 268 R HN 1.077 nan 8.270 nan 0.000 0.407 269 G N 0.522 109.233 108.800 -0.149 0.000 2.155 269 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 269 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 269 G C 0.257 175.272 174.900 0.193 0.000 0.983 269 G CA 0.814 45.905 45.100 -0.015 0.000 0.676 269 G HN 0.902 nan 8.290 nan 0.000 0.528 270 K N 0.405 120.986 120.400 0.301 0.000 2.502 270 K HA 0.581 4.901 4.320 0.000 0.000 0.254 270 K C 0.571 177.304 176.600 0.223 0.000 0.947 270 K CA -0.977 55.444 56.287 0.223 0.000 0.834 270 K CB 0.601 33.164 32.500 0.104 0.000 1.112 270 K HN 0.158 nan 8.250 nan 0.000 0.427 271 L N 3.219 124.484 121.223 0.070 0.000 2.453 271 L HA 0.142 4.482 4.340 0.000 0.000 0.272 271 L C 0.639 177.453 176.870 -0.093 0.000 1.182 271 L CA -0.302 54.461 54.840 -0.128 0.000 0.858 271 L CB 0.846 42.897 42.059 -0.014 0.000 1.120 271 L HN 0.708 nan 8.230 nan 0.000 0.474 272 A N 3.926 126.671 122.820 -0.124 0.000 2.520 272 A HA 0.089 4.409 4.320 0.000 0.000 0.245 272 A C 1.010 178.417 177.584 -0.295 0.000 1.072 272 A CA -0.070 51.885 52.037 -0.138 0.000 0.761 272 A CB 0.111 19.068 19.000 -0.072 0.000 1.004 272 A HN 0.886 nan 8.150 nan 0.000 0.499 273 K N 0.713 120.842 120.400 -0.451 0.000 2.365 273 K HA 0.036 4.356 4.320 0.000 0.000 0.197 273 K C 0.283 176.639 176.600 -0.406 0.000 1.042 273 K CA 1.118 56.901 56.287 -0.841 0.000 0.987 273 K CB -0.056 32.065 32.500 -0.631 0.000 0.779 273 K HN 0.911 nan 8.250 nan 0.000 0.484 274 S N -1.927 113.663 115.700 -0.183 0.000 2.615 274 S HA 0.216 4.686 4.470 0.000 0.000 0.268 274 S C 0.037 174.622 174.600 -0.025 0.000 1.146 274 S CA -1.039 57.125 58.200 -0.060 0.000 0.818 274 S CB 0.764 63.934 63.200 -0.049 0.000 1.111 274 S HN -0.086 nan 8.310 nan 0.000 0.465 275 N N 0.808 119.513 118.700 0.009 0.000 2.104 275 N HA -0.127 4.613 4.740 0.000 0.000 0.190 275 N C 2.011 177.530 175.510 0.014 0.000 1.024 275 N CA 1.680 54.744 53.050 0.024 0.000 0.853 275 N CB -0.695 37.816 38.487 0.040 0.000 1.008 275 N HN 0.799 nan 8.380 nan 0.000 0.424 276 A N 1.287 124.109 122.820 0.004 0.000 1.940 276 A HA -0.191 4.129 4.320 0.000 0.000 0.219 276 A C 2.111 179.691 177.584 -0.007 0.000 1.176 276 A CA 1.420 53.457 52.037 0.001 0.000 0.631 276 A CB -0.561 18.437 19.000 -0.003 0.000 0.814 276 A HN 0.388 nan 8.150 nan 0.000 0.446 277 E N -0.477 119.710 120.200 -0.021 0.000 2.085 277 E HA -0.260 4.091 4.350 0.000 0.000 0.194 277 E C 2.195 178.789 176.600 -0.009 0.000 0.994 277 E CA 1.499 57.883 56.400 -0.026 0.000 0.801 277 E CB -0.116 29.551 29.700 -0.055 0.000 0.743 277 E HN 0.793 nan 8.360 nan 0.000 0.453 278 Q N -0.312 119.489 119.800 0.002 0.000 2.083 278 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 278 Q C 2.327 178.340 176.000 0.021 0.000 0.969 278 Q CA 1.282 57.097 55.803 0.019 0.000 0.838 278 Q CB 0.189 28.948 28.738 0.035 0.000 0.900 278 Q HN 0.188 nan 8.270 nan 0.000 0.436 279 V N 1.490 121.416 119.914 0.020 0.000 2.287 279 V HA -0.288 3.832 4.120 0.000 0.000 0.248 279 V C 1.884 177.984 176.094 0.010 0.000 1.053 279 V CA 2.087 64.398 62.300 0.018 0.000 1.027 279 V CB -0.559 31.275 31.823 0.020 0.000 0.646 279 V HN 0.369 nan 8.190 nan 0.000 0.447 280 E N 0.142 120.345 120.200 0.005 0.000 2.085 280 E HA -0.199 4.151 4.350 0.000 0.000 0.194 280 E C 1.476 178.078 176.600 0.002 0.000 0.994 280 E CA 0.944 57.345 56.400 0.001 0.000 0.801 280 E CB -0.063 29.635 29.700 -0.004 0.000 0.743 280 E HN 0.559 nan 8.360 nan 0.000 0.453 284 R N 0.489 120.988 120.500 -0.001 0.000 2.091 284 R HA -0.044 4.296 4.340 0.000 0.000 0.238 284 R C 2.072 178.371 176.300 -0.000 0.000 1.136 284 R CA 2.168 58.267 56.100 -0.001 0.000 0.959 284 R CB -0.250 30.050 30.300 0.000 0.000 0.856 284 R HN 0.506 nan 8.270 nan 0.000 0.437 285 I N 0.035 120.606 120.570 0.002 0.000 2.233 285 I HA -0.228 3.942 4.170 0.000 0.000 0.243 285 I C 2.313 178.429 176.117 -0.001 0.000 1.093 285 I CA 0.904 62.206 61.300 0.003 0.000 1.380 285 I CB -0.238 37.766 38.000 0.008 0.000 1.067 285 I HN -0.044 nan 8.210 nan 0.000 0.413 286 V N 1.146 121.056 119.914 -0.005 0.000 2.324 286 V HA -0.331 3.789 4.120 0.000 0.000 0.250 286 V C 2.418 178.506 176.094 -0.011 0.000 1.060 286 V CA 1.978 64.271 62.300 -0.012 0.000 1.042 286 V CB -0.666 31.146 31.823 -0.019 0.000 0.650 286 V HN 0.405 nan 8.190 nan 0.000 0.450 287 K N -0.744 119.652 120.400 -0.008 0.000 2.103 287 K HA -0.108 4.212 4.320 0.000 0.000 0.204 287 K C 2.167 178.764 176.600 -0.005 0.000 1.052 287 K CA 0.916 57.199 56.287 -0.007 0.000 0.945 287 K CB -0.149 32.348 32.500 -0.006 0.000 0.722 287 K HN 0.389 nan 8.250 nan 0.000 0.443 288 E N 0.964 121.162 120.200 -0.002 0.000 2.153 288 E HA -0.147 4.203 4.350 0.000 0.000 0.194 288 E C 1.588 178.188 176.600 -0.000 0.000 0.988 288 E CA 0.966 57.366 56.400 -0.000 0.000 0.811 288 E CB -0.021 29.680 29.700 0.002 0.000 0.746 288 E HN 0.334 nan 8.360 nan 0.000 0.466 289 L N -0.067 121.156 121.223 -0.001 0.000 2.645 289 L HA 0.126 4.466 4.340 0.000 0.000 0.235 289 L C 1.091 177.958 176.870 -0.004 0.000 1.150 289 L CA 0.307 55.146 54.840 -0.001 0.000 0.911 289 L CB -0.292 41.767 42.059 -0.001 0.000 1.077 289 L HN 0.166 nan 8.230 nan 0.000 0.438 290 G N 0.269 109.066 108.800 -0.005 0.000 2.147 290 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 290 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 290 G C 0.226 175.119 174.900 -0.011 0.000 1.005 290 G CA 0.185 45.281 45.100 -0.007 0.000 0.713 290 G HN 0.410 nan 8.290 nan 0.000 0.515 291 K N -0.831 119.561 120.400 -0.014 0.000 2.331 291 K HA 0.818 5.138 4.320 0.000 0.000 0.238 291 K C 0.414 177.002 176.600 -0.020 0.000 1.058 291 K CA -0.929 55.346 56.287 -0.021 0.000 0.871 291 K CB 1.539 34.022 32.500 -0.029 0.000 1.292 291 K HN 0.476 nan 8.250 nan 0.000 0.470 292 R N -0.312 120.174 120.500 -0.024 0.000 2.739 292 R HA 0.459 4.799 4.340 0.000 0.000 0.271 292 R C -3.078 173.207 176.300 -0.025 0.000 1.010 292 R CA -1.980 54.108 56.100 -0.021 0.000 0.897 292 R CB 1.425 31.715 30.300 -0.017 0.000 1.236 292 R HN 0.256 nan 8.270 nan 0.000 0.466 293 P HA 0.075 nan 4.420 nan 0.000 0.271 293 P C -0.533 176.754 177.300 -0.022 0.000 1.216 293 P CA -0.134 62.953 63.100 -0.022 0.000 0.776 293 P CB 1.062 32.754 31.700 -0.014 0.000 0.881 294 A N 3.194 125.999 122.820 -0.026 0.000 2.440 294 A HA 0.411 4.731 4.320 0.000 0.000 0.251 294 A C 0.972 178.548 177.584 -0.013 0.000 1.089 294 A CA -0.085 51.938 52.037 -0.023 0.000 0.779 294 A CB -0.575 18.407 19.000 -0.031 0.000 1.022 294 A HN 0.655 nan 8.150 nan 0.000 0.492 295 T N 0.772 115.320 114.554 -0.011 0.000 2.802 295 T HA 0.293 4.643 4.350 0.000 0.000 0.305 295 T C -1.858 172.842 174.700 -0.001 0.000 1.053 295 T CA -0.896 61.201 62.100 -0.004 0.000 1.058 295 T CB 0.347 69.212 68.868 -0.005 0.000 0.988 295 T HN 0.337 nan 8.240 nan 0.000 0.539 296 P HA -0.050 nan 4.420 nan 0.000 0.215 296 P C 1.094 178.397 177.300 0.005 0.000 1.153 296 P CA 0.932 64.038 63.100 0.010 0.000 0.853 296 P CB 0.008 31.718 31.700 0.016 0.000 0.788 297 D N -0.787 119.613 120.400 0.001 0.000 2.178 297 D HA -0.125 4.515 4.640 0.000 0.000 0.202 297 D C 1.840 178.137 176.300 -0.006 0.000 0.974 297 D CA 0.954 54.952 54.000 -0.002 0.000 0.841 297 D CB -0.346 40.451 40.800 -0.004 0.000 0.953 297 D HN 0.317 nan 8.370 nan 0.000 0.478 298 E N 0.135 120.330 120.200 -0.008 0.000 2.077 298 E HA -0.107 4.243 4.350 0.000 0.000 0.193 298 E C 2.256 178.846 176.600 -0.016 0.000 0.989 298 E CA 0.494 56.886 56.400 -0.014 0.000 0.800 298 E CB 0.152 29.842 29.700 -0.017 0.000 0.746 298 E HN 0.052 nan 8.360 nan 0.000 0.452 299 V N 1.275 121.182 119.914 -0.012 0.000 2.287 299 V HA -0.306 3.814 4.120 0.000 0.000 0.248 299 V C 2.261 178.351 176.094 -0.006 0.000 1.053 299 V CA 1.912 64.206 62.300 -0.011 0.000 1.027 299 V CB -0.470 31.353 31.823 -0.001 0.000 0.646 299 V HN 0.218 nan 8.190 nan 0.000 0.447 300 R N -0.413 120.087 120.500 -0.001 0.000 2.091 300 R HA -0.190 4.150 4.340 0.000 0.000 0.238 300 R C 2.435 178.732 176.300 -0.004 0.000 1.136 300 R CA 1.594 57.695 56.100 0.001 0.000 0.959 300 R CB -0.344 29.957 30.300 0.001 0.000 0.856 300 R HN 0.511 nan 8.270 nan 0.000 0.437 301 E N 1.186 121.380 120.200 -0.009 0.000 2.112 301 E HA -0.115 4.235 4.350 0.000 0.000 0.190 301 E C 1.939 178.530 176.600 -0.016 0.000 0.979 301 E CA 0.940 57.333 56.400 -0.011 0.000 0.814 301 E CB 0.058 29.751 29.700 -0.012 0.000 0.762 301 E HN 0.307 nan 8.360 nan 0.000 0.460 302 I N 0.732 121.289 120.570 -0.021 0.000 2.179 302 I HA -0.261 3.909 4.170 0.000 0.000 0.242 302 I C 2.220 178.320 176.117 -0.029 0.000 1.088 302 I CA 0.948 62.230 61.300 -0.031 0.000 1.357 302 I CB -0.105 37.869 38.000 -0.044 0.000 1.051 302 I HN 0.075 nan 8.210 nan 0.000 0.409 303 L N 0.360 121.571 121.223 -0.020 0.000 2.592 303 L HA 0.246 4.586 4.340 0.000 0.000 0.227 303 L C 1.161 178.030 176.870 -0.002 0.000 1.127 303 L CA 0.249 55.082 54.840 -0.012 0.000 0.884 303 L CB -0.404 41.653 42.059 -0.004 0.000 1.065 303 L HN 0.465 nan 8.230 nan 0.000 0.457 304 G N 1.490 110.289 108.800 -0.002 0.000 2.298 304 G HA2 -0.254 3.706 3.960 0.000 0.000 0.287 304 G HA3 -0.254 3.706 3.960 0.000 0.000 0.287 304 G C -0.014 174.892 174.900 0.010 0.000 1.075 304 G CA -0.086 45.015 45.100 0.003 0.000 0.960 304 G HN 0.219 nan 8.290 nan 0.000 0.502 305 L N -0.772 120.457 121.223 0.010 0.000 2.421 305 L HA 0.411 4.751 4.340 0.000 0.000 0.263 305 L C 1.967 178.840 176.870 0.005 0.000 1.122 305 L CA -0.304 54.545 54.840 0.014 0.000 0.804 305 L CB 0.924 42.994 42.059 0.019 0.000 1.150 305 L HN 0.413 nan 8.230 nan 0.000 0.457 306 K N 0.701 121.101 120.400 0.001 0.000 2.296 306 K HA 0.222 4.542 4.320 0.000 0.000 0.200 306 K C 0.478 177.065 176.600 -0.022 0.000 1.048 306 K CA 0.760 57.040 56.287 -0.011 0.000 0.966 306 K CB 0.209 32.700 32.500 -0.015 0.000 0.754 306 K HN 0.780 nan 8.250 nan 0.000 0.466 307 G N 1.950 110.736 108.800 -0.024 0.000 2.528 307 G HA2 -0.168 3.792 3.960 0.000 0.000 0.681 307 G HA3 -0.168 3.792 3.960 0.000 0.000 0.681 307 G C -0.126 174.742 174.900 -0.053 0.000 1.340 307 G CA -0.289 44.792 45.100 -0.032 0.000 0.855 307 G HN 0.171 nan 8.290 nan 0.000 0.649 308 K N -0.348 120.023 120.400 -0.048 0.000 2.147 308 K HA -0.003 4.317 4.320 0.000 0.000 0.205 308 K C 1.081 177.604 176.600 -0.129 0.000 1.049 308 K CA 1.746 57.995 56.287 -0.064 0.000 0.936 308 K CB 0.158 32.640 32.500 -0.029 0.000 0.722 308 K HN 0.349 nan 8.250 nan 0.000 0.446 309 E N 0.883 121.018 120.200 -0.109 0.000 2.474 309 E HA 0.050 4.400 4.350 0.000 0.000 0.195 309 E C 0.921 177.435 176.600 -0.144 0.000 1.039 309 E CA 0.155 56.477 56.400 -0.130 0.000 0.881 309 E CB 0.457 30.108 29.700 -0.082 0.000 0.970 309 E HN 0.340 nan 8.360 nan 0.000 0.486 310 R N 0.904 121.322 120.500 -0.136 0.000 2.356 310 R HA 0.081 4.421 4.340 0.000 0.000 0.234 310 R C 0.877 177.079 176.300 -0.164 0.000 0.929 310 R CA -0.099 55.929 56.100 -0.120 0.000 1.084 310 R CB 0.298 30.553 30.300 -0.076 0.000 1.105 310 R HN -0.032 nan 8.270 nan 0.000 0.515 311 V N -1.934 117.810 119.914 -0.284 0.000 3.134 311 V HA 0.306 4.426 4.120 0.000 0.000 0.313 311 V C 0.359 176.234 176.094 -0.365 0.000 1.069 311 V CA -0.866 61.190 62.300 -0.406 0.000 1.048 311 V CB 1.445 32.754 31.823 -0.856 0.000 1.119 311 V HN -0.042 nan 8.190 nan 0.000 0.461 312 N N 1.300 119.852 118.700 -0.248 0.000 2.714 312 N HA 0.428 5.168 4.740 0.000 0.000 0.298 312 N C -0.882 174.663 175.510 0.059 0.000 1.298 312 N CA -0.354 52.648 53.050 -0.079 0.000 1.007 312 N CB -0.667 37.822 38.487 0.004 0.000 1.318 312 N HN 0.743 nan 8.380 nan 0.000 0.516 313 F N 0.000 119.941 119.950 -0.015 0.000 2.286 313 F HA 0.000 4.527 4.527 0.000 0.000 0.279 313 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 313 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 313 F HN 0.000 nan 8.300 nan 0.000 0.574