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 3q4d_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.220 55.300 -0.133 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 I N 3.547 124.086 120.570 -0.052 0.000 2.575 2 I HA 0.359 4.535 4.170 0.009 0.000 0.285 2 I C 0.338 176.446 176.117 -0.014 0.000 1.085 2 I CA -0.500 60.781 61.300 -0.032 0.000 1.403 2 I CB 0.867 38.856 38.000 -0.019 0.000 1.409 2 I HN 0.765 nan 8.210 nan 0.000 0.557 3 I N 5.642 126.207 120.570 -0.008 0.000 2.396 3 I HA 0.043 4.218 4.170 0.009 0.000 0.289 3 I C 1.365 177.497 176.117 0.026 0.000 1.056 3 I CA 0.068 61.378 61.300 0.016 0.000 1.365 3 I CB 1.022 39.035 38.000 0.021 0.000 1.407 3 I HN 0.735 nan 8.210 nan 0.000 0.509 4 T N 1.749 116.330 114.554 0.045 0.000 3.018 4 T HA 0.127 4.482 4.350 0.009 0.000 0.246 4 T C 0.334 175.050 174.700 0.027 0.000 1.026 4 T CA -0.088 62.029 62.100 0.030 0.000 1.081 4 T CB 0.284 69.168 68.868 0.025 0.000 0.970 4 T HN 0.687 nan 8.240 nan 0.000 0.475 5 Q N -0.044 119.794 119.800 0.063 0.000 2.472 5 Q HA 0.673 5.019 4.340 0.009 0.000 0.281 5 Q C -1.914 174.167 176.000 0.136 0.000 0.997 5 Q CA -1.238 54.597 55.803 0.054 0.000 0.828 5 Q CB 2.383 31.102 28.738 -0.032 0.000 1.443 5 Q HN 0.216 nan 8.270 nan 0.000 0.390 6 V N 0.214 120.189 119.914 0.102 0.000 2.656 6 V HA 0.653 4.778 4.120 0.009 0.000 0.307 6 V C -1.442 174.681 176.094 0.049 0.000 1.051 6 V CA -0.208 62.157 62.300 0.109 0.000 0.893 6 V CB 2.048 33.954 31.823 0.138 0.000 0.999 6 V HN 0.948 nan 8.190 nan 0.000 0.426 7 E N 4.743 124.970 120.200 0.045 0.000 2.195 7 E HA 0.680 5.036 4.350 0.009 0.000 0.271 7 E C -1.391 175.142 176.600 -0.112 0.000 0.923 7 E CA -0.660 55.699 56.400 -0.069 0.000 0.790 7 E CB 2.349 32.036 29.700 -0.021 0.000 1.155 7 E HN 0.707 nan 8.360 nan 0.000 0.402 8 L N 2.848 123.914 121.223 -0.261 0.000 2.365 8 L HA 0.494 4.840 4.340 0.009 0.000 0.273 8 L C -1.257 175.557 176.870 -0.093 0.000 1.000 8 L CA -0.668 54.082 54.840 -0.150 0.000 0.819 8 L CB 0.951 42.812 42.059 -0.331 0.000 1.284 8 L HN 0.521 nan 8.230 nan 0.000 0.418 9 Y N 1.067 121.480 120.300 0.188 0.000 2.425 9 Y HA 0.420 4.975 4.550 0.009 0.000 0.344 9 Y C -0.272 175.715 175.900 0.145 0.000 0.969 9 Y CA -1.031 57.169 58.100 0.166 0.000 1.052 9 Y CB 1.862 40.314 38.460 -0.012 0.000 1.215 9 Y HN 0.336 nan 8.280 nan 0.000 0.451 10 K N 1.782 122.234 120.400 0.086 0.000 2.312 10 K HA 0.300 4.625 4.320 0.009 0.000 0.287 10 K C -0.208 176.374 176.600 -0.030 0.000 1.062 10 K CA -0.302 55.940 56.287 -0.076 0.000 0.934 10 K CB 1.070 33.349 32.500 -0.367 0.000 1.027 10 K HN 0.521 nan 8.250 nan 0.000 0.478 11 S N 5.183 120.892 115.700 0.015 0.000 2.406 11 S HA 0.325 4.801 4.470 0.009 0.000 0.224 11 S C -2.592 172.038 174.600 0.050 0.000 1.426 11 S CA -1.582 56.644 58.200 0.045 0.000 1.179 11 S CB 0.382 63.640 63.200 0.097 0.000 1.042 11 S HN 0.310 nan 8.310 nan 0.000 0.479 12 P HA 0.352 nan 4.420 nan 0.000 0.300 12 P C -0.733 176.590 177.300 0.038 0.000 1.356 12 P CA -0.538 62.556 63.100 -0.011 0.000 0.823 12 P CB 1.477 33.122 31.700 -0.091 0.000 0.934 13 V N 3.737 123.641 119.914 -0.016 0.000 2.540 13 V HA 0.482 4.607 4.120 0.009 0.000 0.302 13 V C -0.277 175.727 176.094 -0.150 0.000 1.035 13 V CA -1.089 61.165 62.300 -0.077 0.000 0.873 13 V CB 1.872 33.578 31.823 -0.194 0.000 0.992 13 V HN 0.419 nan 8.190 nan 0.000 0.428 14 K N 5.197 125.544 120.400 -0.087 0.000 2.237 14 K HA 0.536 4.862 4.320 0.009 0.000 0.270 14 K C -0.821 175.607 176.600 -0.286 0.000 1.015 14 K CA -0.576 55.520 56.287 -0.319 0.000 0.949 14 K CB 0.910 33.246 32.500 -0.273 0.000 0.976 14 K HN 0.819 nan 8.250 nan 0.000 0.472 15 L N 4.501 125.547 121.223 -0.295 0.000 2.357 15 L HA 0.217 4.563 4.340 0.009 0.000 0.273 15 L C 1.332 178.160 176.870 -0.070 0.000 1.080 15 L CA -0.556 54.203 54.840 -0.135 0.000 0.803 15 L CB 1.300 43.314 42.059 -0.075 0.000 1.174 15 L HN 0.756 nan 8.230 nan 0.000 0.443 16 K N 0.829 121.231 120.400 0.003 0.000 2.001 16 K HA -0.097 4.229 4.320 0.009 0.000 0.214 16 K C 0.102 176.714 176.600 0.019 0.000 1.050 16 K CA 1.268 57.567 56.287 0.019 0.000 0.934 16 K CB 0.052 32.583 32.500 0.053 0.000 0.718 16 K HN 0.493 nan 8.250 nan 0.000 0.443 17 E N 0.725 120.955 120.200 0.050 0.000 2.195 17 E HA 0.261 4.616 4.350 0.009 0.000 0.271 17 E C -2.486 174.156 176.600 0.071 0.000 0.923 17 E CA -2.579 53.855 56.400 0.057 0.000 0.790 17 E CB 1.288 31.037 29.700 0.082 0.000 1.155 17 E HN 0.047 nan 8.360 nan 0.000 0.402 18 P HA 0.039 nan 4.420 nan 0.000 0.266 18 P C -0.486 176.910 177.300 0.160 0.000 1.195 18 P CA -0.065 63.081 63.100 0.078 0.000 0.768 18 P CB 0.305 32.030 31.700 0.042 0.000 0.838 19 F N 3.503 123.469 119.950 0.028 0.000 2.410 19 F HA 0.364 4.896 4.527 0.009 0.000 0.349 19 F C 0.208 176.049 175.800 0.069 0.000 1.117 19 F CA -0.364 57.673 58.000 0.061 0.000 1.104 19 F CB 1.022 40.084 39.000 0.104 0.000 1.122 19 F HN 0.132 nan 8.300 nan 0.000 0.483 20 K N 8.583 128.714 120.400 -0.448 0.000 2.502 20 K HA 0.526 4.851 4.320 0.009 0.000 0.254 20 K C -0.942 175.406 176.600 -0.421 0.000 0.947 20 K CA -0.618 55.486 56.287 -0.306 0.000 0.834 20 K CB 2.018 34.429 32.500 -0.148 0.000 1.112 20 K HN 0.669 nan 8.250 nan 0.000 0.427 21 I N -1.788 118.622 120.570 -0.267 0.000 3.170 21 I HA 0.374 4.550 4.170 0.009 0.000 0.312 21 I C 1.383 177.446 176.117 -0.090 0.000 1.085 21 I CA -0.870 60.318 61.300 -0.187 0.000 0.999 21 I CB 2.036 39.976 38.000 -0.100 0.000 1.233 21 I HN 0.543 nan 8.210 nan 0.000 0.467 22 S N 1.740 117.385 115.700 -0.092 0.000 2.440 22 S HA -0.080 4.395 4.470 0.009 0.000 0.238 22 S C 1.456 176.038 174.600 -0.029 0.000 1.010 22 S CA 0.961 59.116 58.200 -0.075 0.000 0.972 22 S CB -0.620 62.504 63.200 -0.127 0.000 0.774 22 S HN 0.717 nan 8.310 nan 0.000 0.501 23 L N 0.669 121.895 121.223 0.005 0.000 2.446 23 L HA 0.381 4.726 4.340 0.009 0.000 0.219 23 L C 1.378 178.278 176.870 0.050 0.000 1.116 23 L CA 0.396 55.262 54.840 0.043 0.000 0.844 23 L CB -0.210 41.907 42.059 0.096 0.000 0.970 23 L HN 0.651 nan 8.230 nan 0.000 0.457 24 G N -0.457 108.368 108.800 0.041 0.000 2.324 24 G HA2 0.276 4.241 3.960 0.009 0.000 0.293 24 G HA3 0.276 4.241 3.960 0.009 0.000 0.293 24 G C -1.680 173.232 174.900 0.019 0.000 1.297 24 G CA -0.793 44.325 45.100 0.029 0.000 0.853 24 G HN -0.138 nan 8.290 nan 0.000 0.535 25 I N 0.255 120.832 120.570 0.012 0.000 2.569 25 I HA 0.596 4.771 4.170 0.009 0.000 0.296 25 I C -0.490 175.644 176.117 0.028 0.000 1.028 25 I CA -0.853 60.458 61.300 0.019 0.000 1.082 25 I CB 2.049 40.055 38.000 0.011 0.000 1.264 25 I HN 0.263 nan 8.210 nan 0.000 0.429 26 L N 4.304 125.575 121.223 0.079 0.000 2.385 26 L HA 0.402 4.747 4.340 0.009 0.000 0.273 26 L C 0.787 177.703 176.870 0.077 0.000 0.990 26 L CA -0.328 54.549 54.840 0.062 0.000 0.821 26 L CB 2.322 44.409 42.059 0.047 0.000 1.279 26 L HN 0.717 nan 8.230 nan 0.000 0.412 27 T N -3.249 111.333 114.554 0.047 0.000 3.014 27 T HA 0.222 4.578 4.350 0.009 0.000 0.250 27 T C 0.603 175.142 174.700 -0.269 0.000 1.060 27 T CA 0.260 62.327 62.100 -0.055 0.000 1.040 27 T CB 0.055 68.911 68.868 -0.019 0.000 0.971 27 T HN 0.442 nan 8.240 nan 0.000 0.497 28 H N 0.226 119.262 119.070 -0.057 0.000 2.821 28 H HA 0.645 5.207 4.556 0.009 0.000 0.373 28 H C -1.008 174.245 175.328 -0.125 0.000 1.165 28 H CA -0.984 54.998 56.048 -0.109 0.000 1.154 28 H CB 2.123 31.825 29.762 -0.099 0.000 1.765 28 H HN 0.256 nan 8.280 nan 0.000 0.549 29 A N 2.898 125.659 122.820 -0.100 0.000 2.666 29 A HA 0.101 4.426 4.320 0.009 0.000 0.312 29 A C 0.067 177.637 177.584 -0.023 0.000 1.471 29 A CA -0.663 51.328 52.037 -0.077 0.000 1.134 29 A CB -0.678 18.185 19.000 -0.229 0.000 1.129 29 A HN 0.550 nan 8.150 nan 0.000 0.539 30 N N 3.336 122.041 118.700 0.007 0.000 2.605 30 N HA 0.069 4.815 4.740 0.009 0.000 0.258 30 N C -0.680 174.844 175.510 0.024 0.000 1.156 30 N CA 0.059 53.104 53.050 -0.008 0.000 1.008 30 N CB 0.470 38.929 38.487 -0.046 0.000 1.354 30 N HN 0.568 nan 8.380 nan 0.000 0.509 31 N N 0.196 118.931 118.700 0.058 0.000 2.476 31 N HA 0.395 5.141 4.740 0.009 0.000 0.276 31 N C -0.252 175.310 175.510 0.086 0.000 1.204 31 N CA -0.459 52.646 53.050 0.092 0.000 0.974 31 N CB 1.459 40.040 38.487 0.157 0.000 1.204 31 N HN -0.032 nan 8.380 nan 0.000 0.543 32 V N 1.318 121.292 119.914 0.100 0.000 2.487 32 V HA 0.462 4.588 4.120 0.009 0.000 0.298 32 V C 0.031 176.198 176.094 0.123 0.000 1.028 32 V CA -0.661 61.719 62.300 0.134 0.000 0.860 32 V CB 1.266 33.176 31.823 0.144 0.000 0.991 32 V HN 0.463 nan 8.190 nan 0.000 0.427 33 I N 4.689 125.348 120.570 0.149 0.000 2.437 33 I HA 0.578 4.754 4.170 0.009 0.000 0.298 33 I C -0.670 175.534 176.117 0.145 0.000 0.984 33 I CA -0.793 60.583 61.300 0.127 0.000 1.214 33 I CB 2.041 40.021 38.000 -0.032 0.000 1.365 33 I HN 0.249 nan 8.210 nan 0.000 0.469 34 V N 6.351 126.290 119.914 0.042 0.000 2.588 34 V HA 0.496 4.622 4.120 0.009 0.000 0.304 34 V C -0.309 175.717 176.094 -0.114 0.000 1.042 34 V CA -0.709 61.502 62.300 -0.149 0.000 0.877 34 V CB 2.072 33.556 31.823 -0.565 0.000 0.996 34 V HN 0.654 nan 8.190 nan 0.000 0.425 35 R N 4.657 125.090 120.500 -0.111 0.000 2.439 35 R HA 0.650 4.996 4.340 0.009 0.000 0.310 35 R C -1.299 174.866 176.300 -0.226 0.000 0.955 35 R CA -0.597 55.343 56.100 -0.266 0.000 0.853 35 R CB 2.325 32.481 30.300 -0.239 0.000 1.171 35 R HN 0.606 nan 8.270 nan 0.000 0.449 36 I N 3.098 123.501 120.570 -0.277 0.000 2.354 36 I HA 0.283 4.459 4.170 0.009 0.000 0.292 36 I C -0.282 175.697 176.117 -0.231 0.000 0.989 36 I CA -0.795 60.417 61.300 -0.146 0.000 1.188 36 I CB 1.350 39.310 38.000 -0.067 0.000 1.342 36 I HN 0.429 nan 8.210 nan 0.000 0.457 37 H N 2.834 121.882 119.070 -0.037 0.000 2.459 37 H HA 0.396 4.957 4.556 0.009 0.000 0.332 37 H C 0.158 175.486 175.328 -0.001 0.000 1.094 37 H CA -0.348 55.689 56.048 -0.017 0.000 1.224 37 H CB 1.511 31.266 29.762 -0.012 0.000 1.449 37 H HN 0.609 nan 8.280 nan 0.000 0.484 38 T N -0.709 113.917 114.554 0.120 0.000 2.944 38 T HA 0.510 4.865 4.350 0.009 0.000 0.284 38 T C 1.453 176.207 174.700 0.090 0.000 1.010 38 T CA -0.416 61.730 62.100 0.076 0.000 1.025 38 T CB 1.611 70.498 68.868 0.032 0.000 1.079 38 T HN 0.605 nan 8.240 nan 0.000 0.516 39 A N 1.246 124.097 122.820 0.051 0.000 1.933 39 A HA -0.019 4.306 4.320 0.009 0.000 0.218 39 A C 2.432 180.056 177.584 0.067 0.000 1.175 39 A CA 1.838 53.903 52.037 0.046 0.000 0.628 39 A CB -1.403 17.610 19.000 0.022 0.000 0.814 39 A HN 1.194 nan 8.150 nan 0.000 0.444 40 S N -1.635 114.114 115.700 0.082 0.000 2.603 40 S HA 0.315 4.791 4.470 0.009 0.000 0.229 40 S C 1.420 176.145 174.600 0.208 0.000 0.972 40 S CA 1.068 59.348 58.200 0.134 0.000 0.935 40 S CB -0.559 62.717 63.200 0.126 0.000 0.769 40 S HN 1.953 nan 8.310 nan 0.000 0.536 41 G N 0.719 109.625 108.800 0.177 0.000 2.141 41 G HA2 -0.223 3.742 3.960 0.009 0.000 0.242 41 G HA3 -0.223 3.742 3.960 0.009 0.000 0.242 41 G C -0.052 174.928 174.900 0.135 0.000 0.982 41 G CA 0.086 45.275 45.100 0.149 0.000 0.662 41 G HN 0.695 nan 8.290 nan 0.000 0.527 42 H N -0.559 118.529 119.070 0.029 0.000 2.629 42 H HA 0.518 5.079 4.556 0.009 0.000 0.357 42 H C 0.294 175.584 175.328 -0.065 0.000 1.121 42 H CA 0.278 56.323 56.048 -0.005 0.000 1.406 42 H CB 1.204 30.961 29.762 -0.007 0.000 1.456 42 H HN 0.184 nan 8.280 nan 0.000 0.579 43 I N 1.534 122.091 120.570 -0.021 0.000 2.436 43 I HA 0.235 4.411 4.170 0.009 0.000 0.289 43 I C 0.469 176.478 176.117 -0.179 0.000 1.010 43 I CA -0.566 60.598 61.300 -0.227 0.000 1.098 43 I CB 2.033 39.827 38.000 -0.345 0.000 1.266 43 I HN 0.554 nan 8.210 nan 0.000 0.434 44 G N 5.348 114.007 108.800 -0.236 0.000 2.343 44 G HA2 0.567 4.532 3.960 0.009 0.000 0.319 44 G HA3 0.567 4.532 3.960 0.009 0.000 0.319 44 G C -1.409 173.342 174.900 -0.247 0.000 1.126 44 G CA -0.201 44.814 45.100 -0.141 0.000 0.889 44 G HN 0.390 nan 8.290 nan 0.000 0.457 45 Y N 0.442 120.718 120.300 -0.039 0.000 2.387 45 Y HA 0.650 5.205 4.550 0.009 0.000 0.330 45 Y C 0.867 176.763 175.900 -0.007 0.000 1.133 45 Y CA -0.067 58.030 58.100 -0.005 0.000 1.152 45 Y CB 2.661 41.132 38.460 0.018 0.000 1.215 45 Y HN 0.751 nan 8.280 nan 0.000 0.466 46 G N 1.504 110.396 108.800 0.154 0.000 2.718 46 G HA2 0.552 4.518 3.960 0.009 0.000 0.295 46 G HA3 0.552 4.518 3.960 0.009 0.000 0.295 46 G C -2.082 172.885 174.900 0.112 0.000 1.421 46 G CA -0.713 44.437 45.100 0.084 0.000 0.902 46 G HN 0.516 nan 8.290 nan 0.000 0.501 47 E N -1.027 119.233 120.200 0.102 0.000 2.367 47 E HA 0.660 5.015 4.350 0.009 0.000 0.273 47 E C -0.862 175.780 176.600 0.069 0.000 0.903 47 E CA -0.895 55.581 56.400 0.126 0.000 0.764 47 E CB 2.499 32.321 29.700 0.202 0.000 1.252 47 E HN 0.953 nan 8.360 nan 0.000 0.446 48 C N 0.572 119.912 119.300 0.067 0.000 3.086 48 C HA 0.786 5.252 4.460 0.009 0.000 0.311 48 C C -0.657 174.354 174.990 0.035 0.000 1.260 48 C CA -0.755 58.277 59.018 0.024 0.000 1.426 48 C CB 1.143 28.872 27.740 -0.017 0.000 1.826 48 C HN 0.505 nan 8.230 nan 0.000 0.474 49 S N 2.834 118.543 115.700 0.015 0.000 2.130 49 S HA 0.578 5.054 4.470 0.009 0.000 0.165 49 S C -2.723 171.881 174.600 0.006 0.000 1.677 49 S CA -0.638 57.617 58.200 0.092 0.000 1.227 49 S CB -0.120 63.230 63.200 0.250 0.000 1.115 49 S HN 0.752 nan 8.310 nan 0.000 0.452 50 P HA 0.118 nan 4.420 nan 0.000 0.264 50 P C -1.057 176.300 177.300 0.096 0.000 1.183 50 P CA 0.278 63.292 63.100 -0.144 0.000 0.763 50 P CB 0.047 31.697 31.700 -0.082 0.000 0.807 51 F N 3.079 123.068 119.950 0.064 0.000 2.430 51 F HA 0.305 4.838 4.527 0.010 0.000 0.362 51 F C 1.550 177.386 175.800 0.059 0.000 1.103 51 F CA -0.441 57.594 58.000 0.059 0.000 1.045 51 F CB 0.968 39.924 39.000 -0.072 0.000 1.276 51 F HN 0.272 nan 8.300 nan 0.000 0.444 52 M N 1.050 120.693 119.600 0.071 0.000 2.106 52 M HA -0.198 4.287 4.480 0.009 0.000 0.259 52 M C 2.114 178.479 176.300 0.109 0.000 1.068 52 M CA 2.391 57.734 55.300 0.071 0.000 1.100 52 M CB -0.318 32.290 32.600 0.013 0.000 1.351 52 M HN 0.661 nan 8.290 nan 0.000 0.404 53 T N -2.388 112.255 114.554 0.149 0.000 3.160 53 T HA 0.133 4.489 4.350 0.009 0.000 0.257 53 T C 1.347 176.133 174.700 0.142 0.000 1.147 53 T CA 0.473 62.660 62.100 0.145 0.000 1.064 53 T CB -0.198 68.762 68.868 0.154 0.000 0.949 53 T HN 0.392 nan 8.240 nan 0.000 0.526 54 I N -0.894 119.760 120.570 0.140 0.000 3.878 54 I HA 0.203 4.379 4.170 0.009 0.000 0.273 54 I C 2.114 178.177 176.117 -0.090 0.000 1.165 54 I CA -0.088 61.216 61.300 0.006 0.000 1.360 54 I CB 0.091 38.064 38.000 -0.045 0.000 1.539 54 I HN 0.124 nan 8.210 nan 0.000 0.447 55 H N 1.251 120.308 119.070 -0.023 0.000 2.436 55 H HA 0.107 4.669 4.556 0.009 0.000 0.294 55 H C 1.463 176.785 175.328 -0.009 0.000 1.048 55 H CA 1.216 57.231 56.048 -0.055 0.000 1.353 55 H CB -0.017 29.673 29.762 -0.120 0.000 1.414 55 H HN 0.474 nan 8.280 nan 0.000 0.536 56 G N 0.424 109.303 108.800 0.133 0.000 2.176 56 G HA2 -0.276 3.690 3.960 0.009 0.000 0.252 56 G HA3 -0.276 3.690 3.960 0.009 0.000 0.252 56 G C -0.294 174.655 174.900 0.081 0.000 1.024 56 G CA 0.415 45.570 45.100 0.091 0.000 0.755 56 G HN 0.498 nan 8.290 nan 0.000 0.507 57 E N -0.637 119.616 120.200 0.088 0.000 2.392 57 E HA 0.728 5.083 4.350 0.009 0.000 0.269 57 E C -0.052 176.563 176.600 0.025 0.000 0.924 57 E CA -0.357 56.068 56.400 0.041 0.000 0.784 57 E CB 2.083 31.782 29.700 -0.002 0.000 1.292 57 E HN 0.542 nan 8.360 nan 0.000 0.447 58 S N 0.064 115.770 115.700 0.010 0.000 2.667 58 S HA 0.316 4.792 4.470 0.009 0.000 0.292 58 S C 0.744 175.343 174.600 -0.001 0.000 1.126 58 S CA -0.810 57.387 58.200 -0.004 0.000 0.881 58 S CB 1.400 64.597 63.200 -0.006 0.000 1.132 58 S HN 0.756 nan 8.310 nan 0.000 0.492 59 M N 0.794 120.388 119.600 -0.011 0.000 2.149 59 M HA -0.155 4.330 4.480 0.009 0.000 0.261 59 M C 0.838 177.156 176.300 0.030 0.000 1.064 59 M CA 2.024 57.327 55.300 0.005 0.000 1.102 59 M CB -0.594 31.988 32.600 -0.029 0.000 1.369 59 M HN 0.755 nan 8.290 nan 0.000 0.408 60 D N -0.132 120.270 120.400 0.003 0.000 2.097 60 D HA -0.148 4.498 4.640 0.009 0.000 0.195 60 D C 2.005 178.347 176.300 0.070 0.000 0.989 60 D CA 2.306 56.319 54.000 0.023 0.000 0.827 60 D CB -0.592 40.203 40.800 -0.009 0.000 0.966 60 D HN 0.543 nan 8.370 nan 0.000 0.456 61 T N -0.431 114.150 114.554 0.045 0.000 2.821 61 T HA -0.009 4.347 4.350 0.009 0.000 0.267 61 T C 2.160 176.883 174.700 0.038 0.000 1.046 61 T CA 1.476 63.601 62.100 0.042 0.000 1.139 61 T CB -0.325 68.566 68.868 0.039 0.000 0.871 61 T HN 0.086 nan 8.240 nan 0.000 0.454 62 A N 0.974 123.825 122.820 0.052 0.000 1.902 62 A HA 0.071 4.397 4.320 0.009 0.000 0.217 62 A C 2.050 179.678 177.584 0.074 0.000 1.181 62 A CA 1.449 53.518 52.037 0.055 0.000 0.623 62 A CB -1.253 17.779 19.000 0.053 0.000 0.818 62 A HN 0.514 nan 8.150 nan 0.000 0.443 63 F N 0.697 120.620 119.950 -0.045 0.000 2.269 63 F HA -0.118 4.415 4.527 0.009 0.000 0.301 63 F C 1.895 177.628 175.800 -0.111 0.000 1.082 63 F CA 1.425 59.390 58.000 -0.057 0.000 1.360 63 F CB 0.003 38.969 39.000 -0.058 0.000 1.041 63 F HN 0.199 nan 8.300 nan 0.000 0.512 64 I N -1.720 118.798 120.570 -0.086 0.000 2.429 64 I HA -0.154 4.021 4.170 0.009 0.000 0.247 64 I C 2.217 177.949 176.117 -0.643 0.000 1.099 64 I CA 0.707 61.813 61.300 -0.323 0.000 1.422 64 I CB -0.998 36.880 38.000 -0.203 0.000 1.112 64 I HN -0.157 nan 8.210 nan 0.000 0.430 65 V N 1.926 121.596 119.914 -0.405 0.000 2.392 65 V HA -0.207 3.918 4.120 0.009 0.000 0.249 65 V C 2.747 178.681 176.094 -0.267 0.000 1.059 65 V CA 2.197 64.301 62.300 -0.326 0.000 1.051 65 V CB -1.492 30.336 31.823 0.008 0.000 0.658 65 V HN 0.577 nan 8.190 nan 0.000 0.455 66 G N -0.836 107.871 108.800 -0.155 0.000 2.469 66 G HA2 -0.315 3.650 3.960 0.009 0.000 0.220 66 G HA3 -0.315 3.650 3.960 0.009 0.000 0.220 66 G C 1.476 176.323 174.900 -0.088 0.000 1.136 66 G CA 1.025 46.138 45.100 0.022 0.000 0.759 66 G HN 0.576 nan 8.290 nan 0.000 0.562 67 Q N -0.733 118.894 119.800 -0.288 0.000 2.079 67 Q HA -0.127 4.219 4.340 0.009 0.000 0.200 67 Q C 2.395 178.315 176.000 -0.133 0.000 0.974 67 Q CA 1.347 56.999 55.803 -0.252 0.000 0.840 67 Q CB -0.313 28.216 28.738 -0.348 0.000 0.898 67 Q HN 0.597 nan 8.270 nan 0.000 0.430 68 Y N 1.029 121.266 120.300 -0.105 0.000 2.114 68 Y HA -0.259 4.297 4.550 0.009 0.000 0.282 68 Y C 2.135 177.937 175.900 -0.163 0.000 1.165 68 Y CA 0.874 58.910 58.100 -0.108 0.000 1.148 68 Y CB -0.939 37.466 38.460 -0.091 0.000 0.972 68 Y HN 0.081 nan 8.280 nan 0.000 0.504 69 L N -0.706 120.448 121.223 -0.116 0.000 1.994 69 L HA -0.227 4.118 4.340 0.009 0.000 0.208 69 L C 2.764 179.412 176.870 -0.370 0.000 1.071 69 L CA 1.241 55.852 54.840 -0.381 0.000 0.745 69 L CB -1.187 40.368 42.059 -0.840 0.000 0.892 69 L HN 0.218 nan 8.230 nan 0.000 0.431 70 A N 0.325 122.976 122.820 -0.281 0.000 1.884 70 A HA -0.330 3.996 4.320 0.009 0.000 0.219 70 A C 2.304 179.875 177.584 -0.021 0.000 1.197 70 A CA 2.444 54.476 52.037 -0.008 0.000 0.637 70 A CB -0.612 18.466 19.000 0.130 0.000 0.827 70 A HN 0.261 nan 8.150 nan 0.000 0.450 71 K N -0.827 119.557 120.400 -0.027 0.000 2.059 71 K HA -0.156 4.170 4.320 0.009 0.000 0.212 71 K C 1.933 178.518 176.600 -0.025 0.000 1.050 71 K CA 1.829 58.109 56.287 -0.013 0.000 0.927 71 K CB -0.772 31.733 32.500 0.008 0.000 0.714 71 K HN 0.451 nan 8.250 nan 0.000 0.447 72 G N -0.325 108.447 108.800 -0.048 0.000 2.443 72 G HA2 -0.155 3.810 3.960 0.009 0.000 0.219 72 G HA3 -0.155 3.810 3.960 0.009 0.000 0.219 72 G C 1.290 176.162 174.900 -0.048 0.000 1.131 72 G CA 0.561 45.630 45.100 -0.052 0.000 0.775 72 G HN 0.239 nan 8.290 nan 0.000 0.547 73 L N 0.807 121.998 121.223 -0.053 0.000 2.446 73 L HA 0.204 4.550 4.340 0.009 0.000 0.219 73 L C 0.456 177.326 176.870 0.000 0.000 1.116 73 L CA -0.356 54.470 54.840 -0.024 0.000 0.844 73 L CB -0.097 41.960 42.059 -0.003 0.000 0.970 73 L HN 0.060 nan 8.230 nan 0.000 0.457 74 I N 1.187 121.758 120.570 0.002 0.000 2.598 74 I HA 0.050 4.225 4.170 0.009 0.000 0.284 74 I C 1.434 177.549 176.117 -0.004 0.000 1.140 74 I CA 1.096 62.400 61.300 0.007 0.000 1.420 74 I CB -0.096 37.907 38.000 0.005 0.000 1.387 74 I HN 0.364 nan 8.210 nan 0.000 0.553 75 G N 4.545 113.344 108.800 -0.003 0.000 2.234 75 G HA2 -0.241 3.724 3.960 0.009 0.000 0.235 75 G HA3 -0.241 3.724 3.960 0.009 0.000 0.235 75 G C 0.429 175.320 174.900 -0.015 0.000 0.997 75 G CA 0.251 45.346 45.100 -0.009 0.000 0.623 75 G HN 0.810 nan 8.290 nan 0.000 0.514 76 T N -1.241 113.304 114.554 -0.016 0.000 2.824 76 T HA 0.637 4.992 4.350 0.009 0.000 0.277 76 T C 0.511 175.191 174.700 -0.033 0.000 0.975 76 T CA 0.630 62.715 62.100 -0.025 0.000 0.966 76 T CB 1.807 70.660 68.868 -0.025 0.000 1.054 76 T HN 1.062 nan 8.240 nan 0.000 0.533 77 S N -0.266 115.406 115.700 -0.046 0.000 2.430 77 S HA 0.204 4.679 4.470 0.009 0.000 0.289 77 S C 1.656 176.208 174.600 -0.080 0.000 1.143 77 S CA -0.691 57.468 58.200 -0.068 0.000 1.067 77 S CB -0.776 62.378 63.200 -0.076 0.000 0.964 77 S HN 0.957 nan 8.310 nan 0.000 0.485 78 C N 5.182 124.427 119.300 -0.091 0.000 2.413 78 C HA 0.059 4.525 4.460 0.009 0.000 0.292 78 C C 1.987 176.895 174.990 -0.138 0.000 1.435 78 C CA 0.102 59.061 59.018 -0.098 0.000 1.791 78 C CB -1.838 25.843 27.740 -0.099 0.000 1.784 78 C HN 0.857 nan 8.230 nan 0.000 0.548 79 L N 0.538 121.667 121.223 -0.157 0.000 2.341 79 L HA 0.077 4.422 4.340 0.009 0.000 0.214 79 L C 0.778 177.581 176.870 -0.112 0.000 1.115 79 L CA 0.839 55.582 54.840 -0.162 0.000 0.820 79 L CB -0.492 41.442 42.059 -0.207 0.000 0.944 79 L HN 0.235 nan 8.230 nan 0.000 0.452 80 D N 1.013 121.357 120.400 -0.094 0.000 2.801 80 D HA 0.091 4.736 4.640 0.009 0.000 0.232 80 D C 1.605 177.861 176.300 -0.075 0.000 1.128 80 D CA 0.187 54.146 54.000 -0.068 0.000 1.003 80 D CB 0.185 40.954 40.800 -0.051 0.000 1.110 80 D HN 0.238 nan 8.370 nan 0.000 0.477 81 I N -0.272 120.230 120.570 -0.113 0.000 2.151 81 I HA -0.310 3.866 4.170 0.009 0.000 0.243 81 I C 2.236 178.315 176.117 -0.062 0.000 1.080 81 I CA 0.942 62.155 61.300 -0.145 0.000 1.339 81 I CB -0.180 37.622 38.000 -0.331 0.000 1.039 81 I HN 0.110 nan 8.210 nan 0.000 0.409 82 V N 0.349 120.243 119.914 -0.034 0.000 2.295 82 V HA -0.305 3.821 4.120 0.009 0.000 0.246 82 V C 2.711 178.803 176.094 -0.002 0.000 1.049 82 V CA 2.270 64.570 62.300 0.000 0.000 1.024 82 V CB -0.606 31.223 31.823 0.010 0.000 0.648 82 V HN 0.524 nan 8.190 nan 0.000 0.447 83 S N 0.547 116.240 115.700 -0.013 0.000 2.374 83 S HA -0.266 4.209 4.470 0.009 0.000 0.227 83 S C 1.871 176.462 174.600 -0.015 0.000 1.037 83 S CA 2.197 60.390 58.200 -0.013 0.000 1.024 83 S CB -0.482 62.706 63.200 -0.019 0.000 0.861 83 S HN 0.661 nan 8.310 nan 0.000 0.456 84 N N 1.089 119.776 118.700 -0.022 0.000 2.171 84 N HA 0.069 4.814 4.740 0.009 0.000 0.184 84 N C 1.983 177.484 175.510 -0.015 0.000 1.021 84 N CA 1.349 54.386 53.050 -0.023 0.000 0.854 84 N CB -0.911 37.562 38.487 -0.024 0.000 0.994 84 N HN 0.396 nan 8.380 nan 0.000 0.426 85 S N 1.091 116.793 115.700 0.002 0.000 2.383 85 S HA -0.066 4.410 4.470 0.009 0.000 0.229 85 S C 1.992 176.600 174.600 0.012 0.000 1.030 85 S CA 0.632 58.843 58.200 0.020 0.000 1.002 85 S CB -0.231 62.996 63.200 0.045 0.000 0.829 85 S HN 0.222 nan 8.310 nan 0.000 0.467 86 L N 0.646 121.875 121.223 0.010 0.000 2.109 86 L HA -0.007 4.338 4.340 0.009 0.000 0.207 86 L C 2.141 179.011 176.870 0.000 0.000 1.086 86 L CA 0.752 55.600 54.840 0.013 0.000 0.760 86 L CB -0.250 41.818 42.059 0.015 0.000 0.910 86 L HN 0.256 nan 8.230 nan 0.000 0.437 87 L N -0.629 120.586 121.223 -0.014 0.000 2.046 87 L HA -0.232 4.113 4.340 0.009 0.000 0.208 87 L C 2.337 179.183 176.870 -0.040 0.000 1.077 87 L CA 1.900 56.724 54.840 -0.027 0.000 0.747 87 L CB -0.462 41.577 42.059 -0.035 0.000 0.896 87 L HN 0.248 nan 8.230 nan 0.000 0.432 88 M N -1.056 118.512 119.600 -0.053 0.000 2.086 88 M HA -0.212 4.273 4.480 0.009 0.000 0.261 88 M C 1.799 178.078 176.300 -0.036 0.000 1.067 88 M CA 1.853 57.108 55.300 -0.074 0.000 1.116 88 M CB -0.759 31.780 32.600 -0.101 0.000 1.348 88 M HN 0.184 nan 8.290 nan 0.000 0.407 89 D N 0.714 121.107 120.400 -0.011 0.000 2.178 89 D HA -0.082 4.563 4.640 0.009 0.000 0.201 89 D C 1.954 178.269 176.300 0.026 0.000 0.980 89 D CA 1.517 55.525 54.000 0.014 0.000 0.842 89 D CB -0.145 40.675 40.800 0.033 0.000 0.948 89 D HN 0.366 nan 8.370 nan 0.000 0.472 90 A N 0.157 122.982 122.820 0.008 0.000 2.014 90 A HA -0.040 4.286 4.320 0.009 0.000 0.218 90 A C 2.287 179.865 177.584 -0.010 0.000 1.163 90 A CA 0.467 52.506 52.037 0.004 0.000 0.652 90 A CB -0.394 18.603 19.000 -0.005 0.000 0.808 90 A HN 0.174 nan 8.150 nan 0.000 0.449 91 I N -1.373 119.184 120.570 -0.022 0.000 2.233 91 I HA 0.096 4.272 4.170 0.009 0.000 0.243 91 I C 0.812 176.911 176.117 -0.031 0.000 1.093 91 I CA 1.105 62.381 61.300 -0.040 0.000 1.380 91 I CB 0.178 38.149 38.000 -0.048 0.000 1.067 91 I HN 0.299 nan 8.210 nan 0.000 0.413 92 I N -1.226 119.347 120.570 0.004 0.000 2.680 92 I HA 0.187 4.363 4.170 0.009 0.000 0.291 92 I C -1.134 175.033 176.117 0.083 0.000 1.244 92 I CA -0.819 60.505 61.300 0.040 0.000 1.042 92 I CB 2.044 40.072 38.000 0.047 0.000 1.277 92 I HN -0.091 nan 8.210 nan 0.000 0.423 93 Y N 7.423 127.719 120.300 -0.006 0.000 2.379 93 Y HA 0.544 5.099 4.550 0.009 0.000 0.337 93 Y C 0.971 176.881 175.900 0.017 0.000 1.238 93 Y CA 1.599 59.700 58.100 0.002 0.000 1.405 93 Y CB 0.897 39.354 38.460 -0.006 0.000 1.310 93 Y HN 0.914 nan 8.280 nan 0.000 0.569 94 G N 3.760 112.069 108.800 -0.818 0.000 2.574 94 G HA2 -0.381 3.585 3.960 0.009 0.000 0.286 94 G HA3 -0.381 3.585 3.960 0.009 0.000 0.286 94 G C 0.178 174.963 174.900 -0.193 0.000 1.212 94 G CA 0.229 45.001 45.100 -0.546 0.000 0.979 94 G HN 1.299 nan 8.290 nan 0.000 0.557 95 N N -0.772 117.874 118.700 -0.090 0.000 2.740 95 N HA -0.213 4.532 4.740 0.009 0.000 0.248 95 N C 1.478 176.976 175.510 -0.020 0.000 1.062 95 N CA 1.234 54.270 53.050 -0.024 0.000 0.704 95 N CB -1.065 37.425 38.487 0.005 0.000 0.968 95 N HN 0.716 nan 8.380 nan 0.000 0.547 96 S N -0.338 115.350 115.700 -0.020 0.000 2.383 96 S HA -0.168 4.307 4.470 0.009 0.000 0.229 96 S C 2.145 176.756 174.600 0.018 0.000 1.030 96 S CA 1.118 59.324 58.200 0.009 0.000 1.002 96 S CB -0.104 63.115 63.200 0.031 0.000 0.829 96 S HN 0.729 nan 8.310 nan 0.000 0.467 97 C N 1.416 120.696 119.300 -0.033 0.000 2.359 97 C HA -0.155 4.310 4.460 0.009 0.000 0.277 97 C C 2.455 177.408 174.990 -0.060 0.000 1.192 97 C CA 1.247 60.158 59.018 -0.178 0.000 1.759 97 C CB -1.244 26.182 27.740 -0.525 0.000 2.038 97 C HN 0.574 nan 8.230 nan 0.000 0.448 98 I N 1.193 121.755 120.570 -0.014 0.000 2.226 98 I HA -0.157 4.018 4.170 0.009 0.000 0.245 98 I C 2.433 178.668 176.117 0.196 0.000 1.100 98 I CA 1.819 63.172 61.300 0.090 0.000 1.374 98 I CB -0.729 37.334 38.000 0.105 0.000 1.057 98 I HN 0.355 nan 8.210 nan 0.000 0.413 99 K N 0.275 120.753 120.400 0.130 0.000 2.074 99 K HA -0.229 4.096 4.320 0.009 0.000 0.209 99 K C 2.284 178.993 176.600 0.182 0.000 1.048 99 K CA 1.976 58.350 56.287 0.144 0.000 0.926 99 K CB -0.452 32.081 32.500 0.055 0.000 0.713 99 K HN 0.605 nan 8.250 nan 0.000 0.444 100 S N 0.751 116.524 115.700 0.122 0.000 2.382 100 S HA -0.146 4.330 4.470 0.009 0.000 0.228 100 S C 2.238 176.909 174.600 0.118 0.000 1.027 100 S CA 1.039 59.306 58.200 0.111 0.000 0.991 100 S CB -0.289 62.956 63.200 0.075 0.000 0.823 100 S HN 0.311 nan 8.310 nan 0.000 0.469 101 A N 1.058 123.941 122.820 0.105 0.000 1.877 101 A HA 0.087 4.413 4.320 0.009 0.000 0.216 101 A C 1.938 179.525 177.584 0.005 0.000 1.186 101 A CA 1.476 53.536 52.037 0.039 0.000 0.620 101 A CB -1.177 17.815 19.000 -0.013 0.000 0.822 101 A HN 0.563 nan 8.150 nan 0.000 0.443 102 F N -0.031 119.943 119.950 0.040 0.000 2.102 102 F HA -0.182 4.350 4.527 0.009 0.000 0.298 102 F C 2.289 178.118 175.800 0.050 0.000 1.105 102 F CA 1.784 59.803 58.000 0.032 0.000 1.239 102 F CB -0.577 38.432 39.000 0.014 0.000 0.991 102 F HN 0.340 nan 8.300 nan 0.000 0.474 103 N N 0.811 119.665 118.700 0.257 0.000 2.069 103 N HA -0.198 4.548 4.740 0.009 0.000 0.191 103 N C 1.786 177.454 175.510 0.263 0.000 1.031 103 N CA 1.616 54.803 53.050 0.228 0.000 0.852 103 N CB -0.322 38.298 38.487 0.223 0.000 1.018 103 N HN 0.207 nan 8.380 nan 0.000 0.423 104 I N 0.247 120.936 120.570 0.197 0.000 2.163 104 I HA -0.301 3.874 4.170 0.009 0.000 0.243 104 I C 2.334 178.537 176.117 0.144 0.000 1.085 104 I CA 1.249 62.651 61.300 0.170 0.000 1.347 104 I CB -0.478 37.575 38.000 0.089 0.000 1.044 104 I HN 0.265 nan 8.210 nan 0.000 0.408 105 A N 0.954 123.822 122.820 0.080 0.000 1.877 105 A HA -0.172 4.153 4.320 0.009 0.000 0.216 105 A C 2.303 179.901 177.584 0.023 0.000 1.186 105 A CA 1.422 53.475 52.037 0.028 0.000 0.620 105 A CB -0.907 18.058 19.000 -0.059 0.000 0.822 105 A HN 0.386 nan 8.150 nan 0.000 0.443 106 L N -2.230 119.016 121.223 0.038 0.000 2.043 106 L HA -0.261 4.085 4.340 0.009 0.000 0.212 106 L C 2.607 179.420 176.870 -0.096 0.000 1.075 106 L CA 1.742 56.560 54.840 -0.036 0.000 0.752 106 L CB -0.740 41.287 42.059 -0.052 0.000 0.891 106 L HN 0.457 nan 8.230 nan 0.000 0.432 107 Y N 0.044 120.340 120.300 -0.006 0.000 2.181 107 Y HA -0.297 4.259 4.550 0.009 0.000 0.288 107 Y C 2.500 178.317 175.900 -0.139 0.000 1.146 107 Y CA 1.780 59.863 58.100 -0.028 0.000 1.164 107 Y CB -0.375 38.114 38.460 0.047 0.000 0.982 107 Y HN 0.249 nan 8.280 nan 0.000 0.515 108 D N -0.064 120.368 120.400 0.053 0.000 2.106 108 D HA -0.181 4.465 4.640 0.009 0.000 0.191 108 D C 2.094 178.347 176.300 -0.078 0.000 0.997 108 D CA 1.210 55.197 54.000 -0.022 0.000 0.834 108 D CB -0.221 40.593 40.800 0.023 0.000 0.956 108 D HN 0.077 nan 8.370 nan 0.000 0.448 109 L N 0.855 122.033 121.223 -0.075 0.000 1.990 109 L HA -0.131 4.214 4.340 0.009 0.000 0.213 109 L C 2.633 179.398 176.870 -0.175 0.000 1.072 109 L CA 1.928 56.713 54.840 -0.092 0.000 0.755 109 L CB -1.720 40.280 42.059 -0.097 0.000 0.889 109 L HN 0.100 nan 8.230 nan 0.000 0.432 110 A N -0.672 121.981 122.820 -0.279 0.000 1.883 110 A HA -0.181 4.145 4.320 0.009 0.000 0.217 110 A C 2.498 179.626 177.584 -0.760 0.000 1.186 110 A CA 2.171 53.938 52.037 -0.449 0.000 0.624 110 A CB -0.869 17.849 19.000 -0.471 0.000 0.822 110 A HN 0.431 nan 8.150 nan 0.000 0.444 111 A N -0.882 121.389 122.820 -0.917 0.000 1.908 111 A HA -0.242 4.084 4.320 0.009 0.000 0.218 111 A C 2.123 179.529 177.584 -0.297 0.000 1.181 111 A CA 1.763 53.345 52.037 -0.757 0.000 0.627 111 A CB -0.657 18.091 19.000 -0.420 0.000 0.818 111 A HN 0.663 nan 8.150 nan 0.000 0.445 112 Q N -1.680 118.019 119.800 -0.168 0.000 2.112 112 Q HA -0.274 4.072 4.340 0.009 0.000 0.206 112 Q C 2.039 178.042 176.000 0.005 0.000 0.987 112 Q CA 1.957 57.748 55.803 -0.020 0.000 0.858 112 Q CB -0.324 28.473 28.738 0.099 0.000 0.905 112 Q HN 0.949 nan 8.270 nan 0.000 0.420 113 H N -0.488 118.491 119.070 -0.152 0.000 2.457 113 H HA 0.029 4.590 4.556 0.009 0.000 0.294 113 H C 1.425 176.703 175.328 -0.084 0.000 1.064 113 H CA 1.372 57.331 56.048 -0.148 0.000 1.330 113 H CB 0.164 29.811 29.762 -0.193 0.000 1.395 113 H HN 0.240 nan 8.280 nan 0.000 0.541 114 A N -0.667 122.106 122.820 -0.078 0.000 2.238 114 A HA 0.335 4.661 4.320 0.009 0.000 0.210 114 A C 1.797 179.358 177.584 -0.038 0.000 1.179 114 A CA 0.576 52.595 52.037 -0.029 0.000 0.827 114 A CB -0.524 18.563 19.000 0.145 0.000 0.856 114 A HN 0.672 nan 8.150 nan 0.000 0.488 115 G N -0.748 108.018 108.800 -0.057 0.000 2.221 115 G HA2 -0.206 3.759 3.960 0.009 0.000 0.265 115 G HA3 -0.206 3.759 3.960 0.009 0.000 0.265 115 G C -0.150 174.736 174.900 -0.024 0.000 1.041 115 G CA 0.685 45.764 45.100 -0.035 0.000 0.807 115 G HN 0.515 nan 8.290 nan 0.000 0.502 116 L N 0.115 121.320 121.223 -0.029 0.000 2.354 116 L HA 0.611 4.957 4.340 0.009 0.000 0.264 116 L C -1.977 174.848 176.870 -0.074 0.000 1.008 116 L CA -2.788 52.030 54.840 -0.037 0.000 0.819 116 L CB 2.530 44.605 42.059 0.026 0.000 1.339 116 L HN -0.129 nan 8.230 nan 0.000 0.420 117 P HA 0.013 nan 4.420 nan 0.000 0.269 117 P C 0.845 178.046 177.300 -0.164 0.000 1.215 117 P CA -0.214 62.818 63.100 -0.113 0.000 0.780 117 P CB 1.212 32.852 31.700 -0.099 0.000 0.898 118 L N 2.349 123.408 121.223 -0.272 0.000 2.013 118 L HA -0.270 4.075 4.340 0.009 0.000 0.212 118 L C 2.693 179.616 176.870 0.088 0.000 1.073 118 L CA 2.272 56.985 54.840 -0.211 0.000 0.753 118 L CB -0.883 40.777 42.059 -0.666 0.000 0.890 118 L HN 0.449 nan 8.230 nan 0.000 0.432 119 Y N -0.921 119.582 120.300 0.339 0.000 2.165 119 Y HA -0.185 4.370 4.550 0.009 0.000 0.286 119 Y C 2.352 178.356 175.900 0.173 0.000 1.155 119 Y CA 1.105 59.380 58.100 0.293 0.000 1.164 119 Y CB -1.278 37.362 38.460 0.299 0.000 0.978 119 Y HN 0.098 nan 8.280 nan 0.000 0.513 120 A N 0.433 122.946 122.820 -0.512 0.000 1.930 120 A HA -0.124 4.201 4.320 0.009 0.000 0.217 120 A C 2.154 179.723 177.584 -0.024 0.000 1.175 120 A CA 1.281 53.155 52.037 -0.272 0.000 0.627 120 A CB -1.452 17.288 19.000 -0.434 0.000 0.815 120 A HN 0.640 nan 8.150 nan 0.000 0.443 121 F N 0.422 120.305 119.950 -0.111 0.000 2.269 121 F HA -0.023 4.510 4.527 0.010 0.000 0.301 121 F C 1.496 177.314 175.800 0.030 0.000 1.082 121 F CA 1.229 59.215 58.000 -0.023 0.000 1.360 121 F CB -0.079 38.921 39.000 0.000 0.000 1.041 121 F HN 0.117 nan 8.300 nan 0.000 0.512 122 L N -0.365 120.859 121.223 0.002 0.000 2.591 122 L HA 0.244 4.590 4.340 0.009 0.000 0.228 122 L C 1.624 178.462 176.870 -0.052 0.000 1.133 122 L CA 0.625 55.426 54.840 -0.065 0.000 0.880 122 L CB -0.770 41.305 42.059 0.028 0.000 1.033 122 L HN 0.383 nan 8.230 nan 0.000 0.450 123 G N -0.022 108.760 108.800 -0.030 0.000 2.132 123 G HA2 -0.203 3.762 3.960 0.009 0.000 0.234 123 G HA3 -0.203 3.762 3.960 0.009 0.000 0.234 123 G C 0.454 175.388 174.900 0.057 0.000 0.989 123 G CA -0.129 44.968 45.100 -0.006 0.000 0.676 123 G HN 0.499 nan 8.290 nan 0.000 0.522 124 G N -0.466 108.411 108.800 0.129 0.000 2.535 124 G HA2 0.818 4.783 3.960 0.009 0.000 0.303 124 G HA3 0.818 4.783 3.960 0.009 0.000 0.303 124 G C -0.136 174.930 174.900 0.276 0.000 1.237 124 G CA -0.046 45.170 45.100 0.192 0.000 0.986 124 G HN 1.019 nan 8.290 nan 0.000 0.494 125 K N -0.742 119.793 120.400 0.225 0.000 2.587 125 K HA 0.322 4.648 4.320 0.009 0.000 0.276 125 K C -1.372 175.238 176.600 0.016 0.000 0.956 125 K CA -0.990 55.422 56.287 0.208 0.000 0.857 125 K CB 1.940 34.520 32.500 0.134 0.000 1.431 125 K HN 0.309 nan 8.250 nan 0.000 0.420 126 K N 1.982 122.354 120.400 -0.046 0.000 2.111 126 K HA 0.048 4.374 4.320 0.009 0.000 0.249 126 K C -0.723 175.835 176.600 -0.070 0.000 1.157 126 K CA 0.001 56.196 56.287 -0.153 0.000 1.048 126 K CB -0.088 32.294 32.500 -0.196 0.000 1.498 126 K HN 0.590 nan 8.250 nan 0.000 0.344 127 D N 1.406 121.773 120.400 -0.053 0.000 2.501 127 D HA 0.016 4.661 4.640 0.009 0.000 0.224 127 D C -0.337 175.942 176.300 -0.036 0.000 1.202 127 D CA -0.403 53.579 54.000 -0.030 0.000 0.829 127 D CB 0.242 41.038 40.800 -0.007 0.000 1.023 127 D HN 0.330 nan 8.370 nan 0.000 0.499 128 K N -0.005 120.360 120.400 -0.058 0.000 2.575 128 K HA 0.470 4.796 4.320 0.009 0.000 0.279 128 K C -0.774 175.767 176.600 -0.099 0.000 0.969 128 K CA -1.192 55.063 56.287 -0.054 0.000 0.868 128 K CB 1.443 33.932 32.500 -0.018 0.000 1.457 128 K HN 0.049 nan 8.250 nan 0.000 0.426 129 I N -0.420 120.094 120.570 -0.094 0.000 2.395 129 I HA 0.413 4.588 4.170 0.009 0.000 0.289 129 I C -0.526 175.442 176.117 -0.248 0.000 1.023 129 I CA -0.834 60.380 61.300 -0.143 0.000 1.350 129 I CB 0.556 38.498 38.000 -0.097 0.000 1.409 129 I HN 0.466 nan 8.210 nan 0.000 0.507 130 I N 6.039 126.368 120.570 -0.402 0.000 2.312 130 I HA 0.256 4.432 4.170 0.009 0.000 0.291 130 I C -0.035 175.777 176.117 -0.508 0.000 1.031 130 I CA 0.020 60.829 61.300 -0.817 0.000 1.293 130 I CB 1.072 38.608 38.000 -0.773 0.000 1.403 130 I HN 0.709 nan 8.210 nan 0.000 0.484 131 Q N 5.283 124.849 119.800 -0.389 0.000 2.309 131 Q HA 0.306 4.652 4.340 0.009 0.000 0.270 131 Q C -0.727 175.302 176.000 0.048 0.000 1.023 131 Q CA -0.491 55.264 55.803 -0.080 0.000 0.758 131 Q CB 2.094 30.845 28.738 0.022 0.000 1.247 131 Q HN 0.626 nan 8.270 nan 0.000 0.455 132 T N 2.392 116.989 114.554 0.071 0.000 2.913 132 T HA 0.222 4.578 4.350 0.009 0.000 0.287 132 T C -0.226 174.592 174.700 0.195 0.000 1.008 132 T CA -0.410 61.756 62.100 0.111 0.000 1.067 132 T CB 0.543 69.511 68.868 0.167 0.000 0.996 132 T HN 0.769 nan 8.240 nan 0.000 0.513 133 D N 1.520 121.984 120.400 0.107 0.000 2.440 133 D HA 0.301 4.947 4.640 0.009 0.000 0.269 133 D C -0.976 175.314 176.300 -0.017 0.000 1.249 133 D CA -0.270 53.779 54.000 0.083 0.000 1.055 133 D CB 0.246 41.064 40.800 0.030 0.000 1.104 133 D HN 0.584 nan 8.370 nan 0.000 0.561 134 Y N -1.969 118.187 120.300 -0.240 0.000 2.492 134 Y HA 0.389 4.945 4.550 0.009 0.000 0.346 134 Y C -0.965 174.832 175.900 -0.172 0.000 0.997 134 Y CA -0.806 57.066 58.100 -0.381 0.000 1.025 134 Y CB 2.391 40.329 38.460 -0.870 0.000 1.263 134 Y HN 0.351 nan 8.280 nan 0.000 0.454 135 T N 4.931 119.338 114.554 -0.245 0.000 2.767 135 T HA 0.385 4.741 4.350 0.009 0.000 0.288 135 T C -0.865 173.892 174.700 0.095 0.000 0.963 135 T CA -0.494 61.586 62.100 -0.032 0.000 1.019 135 T CB 0.740 69.626 68.868 0.031 0.000 0.923 135 T HN 0.365 nan 8.240 nan 0.000 0.468 136 V N 4.207 124.163 119.914 0.070 0.000 2.368 136 V HA 0.211 4.337 4.120 0.009 0.000 0.266 136 V C 0.755 176.841 176.094 -0.013 0.000 1.045 136 V CA -0.585 61.749 62.300 0.058 0.000 0.899 136 V CB 0.888 32.733 31.823 0.037 0.000 1.006 136 V HN 0.975 nan 8.190 nan 0.000 0.470 137 S N 4.593 120.276 115.700 -0.028 0.000 2.566 137 S HA 0.245 4.721 4.470 0.009 0.000 0.280 137 S C 0.168 174.709 174.600 -0.099 0.000 1.343 137 S CA -0.184 57.934 58.200 -0.137 0.000 1.036 137 S CB 0.522 63.650 63.200 -0.121 0.000 0.866 137 S HN 0.672 nan 8.310 nan 0.000 0.526 138 I N 2.593 123.083 120.570 -0.133 0.000 2.436 138 I HA 0.150 4.325 4.170 0.009 0.000 0.289 138 I C 0.076 176.159 176.117 -0.057 0.000 1.083 138 I CA 0.568 61.816 61.300 -0.087 0.000 1.372 138 I CB -0.022 37.920 38.000 -0.097 0.000 1.408 138 I HN 0.560 nan 8.210 nan 0.000 0.516 139 D N 5.559 125.938 120.400 -0.035 0.000 2.921 139 D HA 0.141 4.786 4.640 0.009 0.000 0.329 139 D C -1.108 175.183 176.300 -0.014 0.000 1.293 139 D CA -0.464 53.524 54.000 -0.019 0.000 0.964 139 D CB 1.354 42.150 40.800 -0.007 0.000 1.435 139 D HN 0.410 nan 8.370 nan 0.000 0.548 140 E N 1.061 121.260 120.200 -0.003 0.000 2.384 140 E HA 0.070 4.425 4.350 0.009 0.000 0.266 140 E C -1.795 174.791 176.600 -0.024 0.000 1.012 140 E CA -1.048 55.349 56.400 -0.006 0.000 0.901 140 E CB 1.370 31.083 29.700 0.022 0.000 0.967 140 E HN 0.022 nan 8.360 nan 0.000 0.435 141 P HA -0.177 nan 4.420 nan 0.000 0.216 141 P C 0.898 178.126 177.300 -0.119 0.000 1.150 141 P CA 1.293 64.314 63.100 -0.132 0.000 0.843 141 P CB 0.070 31.640 31.700 -0.218 0.000 0.787 142 H N -0.667 118.401 119.070 -0.004 0.000 2.321 142 H HA -0.075 4.487 4.556 0.009 0.000 0.300 142 H C 2.019 177.347 175.328 0.001 0.000 1.087 142 H CA 1.205 57.252 56.048 -0.001 0.000 1.319 142 H CB -0.558 29.205 29.762 0.001 0.000 1.379 142 H HN 0.025 nan 8.280 nan 0.000 0.501 143 K N 1.078 121.551 120.400 0.122 0.000 2.032 143 K HA -0.119 4.206 4.320 0.009 0.000 0.209 143 K C 2.287 178.914 176.600 0.045 0.000 1.048 143 K CA 1.138 57.466 56.287 0.068 0.000 0.927 143 K CB -0.328 32.201 32.500 0.048 0.000 0.712 143 K HN 0.288 nan 8.250 nan 0.000 0.441 144 M N -0.301 119.314 119.600 0.025 0.000 2.117 144 M HA -0.156 4.329 4.480 0.009 0.000 0.262 144 M C 2.328 178.638 176.300 0.017 0.000 1.065 144 M CA 1.689 56.996 55.300 0.011 0.000 1.114 144 M CB -0.358 32.234 32.600 -0.013 0.000 1.361 144 M HN 0.136 nan 8.290 nan 0.000 0.408 145 A N 0.575 123.407 122.820 0.021 0.000 1.883 145 A HA -0.098 4.227 4.320 0.009 0.000 0.217 145 A C 2.394 180.001 177.584 0.038 0.000 1.186 145 A CA 2.041 54.095 52.037 0.029 0.000 0.624 145 A CB -1.024 18.003 19.000 0.045 0.000 0.822 145 A HN 0.499 nan 8.150 nan 0.000 0.444 146 A N 0.170 123.020 122.820 0.049 0.000 1.883 146 A HA -0.242 4.084 4.320 0.009 0.000 0.217 146 A C 1.784 179.385 177.584 0.029 0.000 1.186 146 A CA 2.058 54.118 52.037 0.039 0.000 0.624 146 A CB -0.728 18.296 19.000 0.040 0.000 0.822 146 A HN 0.482 nan 8.150 nan 0.000 0.444 147 D N 0.013 120.432 120.400 0.032 0.000 2.117 147 D HA -0.068 4.577 4.640 0.009 0.000 0.197 147 D C 2.230 178.545 176.300 0.025 0.000 0.987 147 D CA 1.533 55.552 54.000 0.031 0.000 0.829 147 D CB -0.527 40.302 40.800 0.048 0.000 0.961 147 D HN 0.441 nan 8.370 nan 0.000 0.460 148 A N 0.683 123.520 122.820 0.028 0.000 1.908 148 A HA -0.160 4.165 4.320 0.009 0.000 0.218 148 A C 2.555 180.154 177.584 0.024 0.000 1.181 148 A CA 1.409 53.462 52.037 0.027 0.000 0.627 148 A CB -0.783 18.231 19.000 0.023 0.000 0.818 148 A HN 0.151 nan 8.150 nan 0.000 0.445 149 V N -0.239 119.688 119.914 0.022 0.000 2.237 149 V HA -0.307 3.819 4.120 0.009 0.000 0.245 149 V C 2.732 178.834 176.094 0.013 0.000 1.046 149 V CA 2.396 64.708 62.300 0.020 0.000 1.007 149 V CB -0.883 30.951 31.823 0.019 0.000 0.638 149 V HN 0.692 nan 8.190 nan 0.000 0.445 150 Q N 0.080 119.883 119.800 0.005 0.000 2.173 150 Q HA -0.218 4.127 4.340 0.009 0.000 0.208 150 Q C 1.875 177.864 176.000 -0.018 0.000 0.989 150 Q CA 2.121 57.919 55.803 -0.009 0.000 0.872 150 Q CB -0.544 28.185 28.738 -0.015 0.000 0.909 150 Q HN 0.690 nan 8.270 nan 0.000 0.420 151 I N -0.178 120.377 120.570 -0.026 0.000 2.252 151 I HA -0.251 3.925 4.170 0.009 0.000 0.245 151 I C 2.426 178.603 176.117 0.100 0.000 1.102 151 I CA 1.324 62.609 61.300 -0.025 0.000 1.385 151 I CB -0.346 37.613 38.000 -0.067 0.000 1.064 151 I HN 0.233 nan 8.210 nan 0.000 0.414 152 K N 1.381 121.821 120.400 0.066 0.000 2.057 152 K HA -0.218 4.108 4.320 0.009 0.000 0.206 152 K C 2.203 178.824 176.600 0.035 0.000 1.050 152 K CA 1.409 57.735 56.287 0.065 0.000 0.935 152 K CB 0.009 32.536 32.500 0.044 0.000 0.715 152 K HN 0.118 nan 8.250 nan 0.000 0.439 153 K N 0.405 120.816 120.400 0.018 0.000 2.097 153 K HA -0.112 4.214 4.320 0.009 0.000 0.206 153 K C 1.554 178.143 176.600 -0.018 0.000 1.049 153 K CA 1.434 57.720 56.287 -0.002 0.000 0.933 153 K CB -0.007 32.491 32.500 -0.004 0.000 0.717 153 K HN 0.169 nan 8.250 nan 0.000 0.442 154 N N -0.575 118.121 118.700 -0.007 0.000 2.512 154 N HA -0.058 4.688 4.740 0.009 0.000 0.183 154 N C 0.971 176.381 175.510 -0.167 0.000 1.073 154 N CA 1.228 54.249 53.050 -0.048 0.000 0.911 154 N CB 0.632 39.134 38.487 0.025 0.000 0.964 154 N HN 0.474 nan 8.380 nan 0.000 0.447 155 G N -0.835 107.894 108.800 -0.117 0.000 2.184 155 G HA2 -0.230 3.735 3.960 0.009 0.000 0.206 155 G HA3 -0.230 3.735 3.960 0.009 0.000 0.206 155 G C -0.099 174.685 174.900 -0.193 0.000 0.995 155 G CA -0.575 44.420 45.100 -0.176 0.000 0.651 155 G HN 0.194 nan 8.290 nan 0.000 0.511 156 F N 1.580 121.519 119.950 -0.019 0.000 2.529 156 F HA 0.434 4.966 4.527 0.009 0.000 0.365 156 F C 1.597 177.408 175.800 0.018 0.000 1.102 156 F CA 0.612 58.620 58.000 0.014 0.000 1.271 156 F CB 0.767 39.783 39.000 0.027 0.000 1.120 156 F HN 0.138 nan 8.300 nan 0.000 0.579 157 E N 2.208 122.534 120.200 0.209 0.000 2.489 157 E HA 0.236 4.592 4.350 0.009 0.000 0.204 157 E C -0.265 176.407 176.600 0.120 0.000 1.006 157 E CA 0.241 56.714 56.400 0.122 0.000 0.936 157 E CB 0.537 30.282 29.700 0.075 0.000 1.002 157 E HN 0.423 nan 8.360 nan 0.000 0.488 158 I N 1.810 122.475 120.570 0.159 0.000 2.466 158 I HA 0.362 4.538 4.170 0.009 0.000 0.289 158 I C -0.605 175.568 176.117 0.093 0.000 1.026 158 I CA -0.692 60.670 61.300 0.103 0.000 1.078 158 I CB 2.053 40.112 38.000 0.099 0.000 1.249 158 I HN -0.150 nan 8.210 nan 0.000 0.429 159 I N 5.610 126.209 120.570 0.048 0.000 2.378 159 I HA 0.342 4.517 4.170 0.009 0.000 0.291 159 I C -0.189 175.928 176.117 0.001 0.000 0.992 159 I CA -0.717 60.606 61.300 0.038 0.000 1.154 159 I CB 1.899 39.923 38.000 0.040 0.000 1.315 159 I HN 0.515 nan 8.210 nan 0.000 0.448 160 K N 6.395 126.796 120.400 0.001 0.000 2.263 160 K HA 0.548 4.873 4.320 0.009 0.000 0.272 160 K C -1.326 175.267 176.600 -0.012 0.000 1.033 160 K CA -0.448 55.828 56.287 -0.018 0.000 0.884 160 K CB 1.222 33.711 32.500 -0.018 0.000 1.107 160 K HN 0.416 nan 8.250 nan 0.000 0.460 161 V N 5.057 124.958 119.914 -0.023 0.000 2.435 161 V HA 0.274 4.400 4.120 0.009 0.000 0.290 161 V C -0.214 175.851 176.094 -0.047 0.000 1.030 161 V CA -0.976 61.308 62.300 -0.027 0.000 0.881 161 V CB 1.400 33.209 31.823 -0.023 0.000 0.983 161 V HN 0.675 nan 8.190 nan 0.000 0.445 162 K N 4.540 124.898 120.400 -0.069 0.000 2.285 162 K HA 0.459 4.785 4.320 0.009 0.000 0.286 162 K C -0.153 176.389 176.600 -0.097 0.000 1.072 162 K CA -0.002 56.221 56.287 -0.107 0.000 0.913 162 K CB 1.502 33.908 32.500 -0.157 0.000 1.067 162 K HN 0.652 nan 8.250 nan 0.000 0.479 163 V N -1.282 118.560 119.914 -0.120 0.000 3.240 163 V HA 0.933 5.059 4.120 0.009 0.000 0.306 163 V C 0.795 176.743 176.094 -0.242 0.000 1.227 163 V CA -0.155 62.089 62.300 -0.092 0.000 1.047 163 V CB 1.442 33.289 31.823 0.041 0.000 1.203 163 V HN 0.801 nan 8.190 nan 0.000 0.471 164 G N -1.776 106.892 108.800 -0.221 0.000 2.321 164 G HA2 0.150 4.115 3.960 0.009 0.000 0.174 164 G HA3 0.150 4.115 3.960 0.009 0.000 0.174 164 G C 0.374 175.248 174.900 -0.044 0.000 1.008 164 G CA 0.169 45.004 45.100 -0.441 0.000 0.739 164 G HN 1.513 nan 8.290 nan 0.000 0.502 165 G N 0.690 109.573 108.800 0.138 0.000 2.504 165 G HA2 0.606 4.572 3.960 0.009 0.000 0.257 165 G HA3 0.606 4.572 3.960 0.009 0.000 0.257 165 G C 0.937 175.988 174.900 0.252 0.000 1.451 165 G CA 0.752 45.943 45.100 0.152 0.000 1.059 165 G HN 1.497 nan 8.290 nan 0.000 0.550 166 S N -1.065 114.722 115.700 0.145 0.000 2.589 166 S HA 0.100 4.576 4.470 0.009 0.000 0.265 166 S C 1.408 176.053 174.600 0.075 0.000 1.342 166 S CA 0.302 58.565 58.200 0.104 0.000 1.005 166 S CB 1.445 64.676 63.200 0.051 0.000 0.909 166 S HN 0.736 nan 8.310 nan 0.000 0.555 167 K N 1.014 121.404 120.400 -0.018 0.000 2.032 167 K HA -0.199 4.127 4.320 0.009 0.000 0.209 167 K C 1.987 178.557 176.600 -0.051 0.000 1.048 167 K CA 1.879 58.104 56.287 -0.103 0.000 0.927 167 K CB -0.391 32.022 32.500 -0.145 0.000 0.712 167 K HN 0.807 nan 8.250 nan 0.000 0.441 168 E N 0.349 120.532 120.200 -0.028 0.000 2.049 168 E HA -0.230 4.125 4.350 0.009 0.000 0.198 168 E C 2.045 178.637 176.600 -0.014 0.000 1.007 168 E CA 1.405 57.793 56.400 -0.019 0.000 0.809 168 E CB -0.114 29.579 29.700 -0.011 0.000 0.749 168 E HN 0.197 nan 8.360 nan 0.000 0.450 169 L N 1.268 122.492 121.223 0.003 0.000 2.109 169 L HA -0.134 4.211 4.340 0.009 0.000 0.207 169 L C 1.485 178.359 176.870 0.006 0.000 1.086 169 L CA 1.745 56.586 54.840 0.002 0.000 0.760 169 L CB -0.178 41.891 42.059 0.017 0.000 0.910 169 L HN -0.024 nan 8.230 nan 0.000 0.437 170 D N -1.258 119.170 120.400 0.047 0.000 2.149 170 D HA -0.109 4.537 4.640 0.009 0.000 0.201 170 D C 2.333 178.630 176.300 -0.005 0.000 0.972 170 D CA 1.229 55.274 54.000 0.075 0.000 0.835 170 D CB -0.021 40.920 40.800 0.234 0.000 0.966 170 D HN 0.193 nan 8.370 nan 0.000 0.476 171 V N 0.821 120.715 119.914 -0.034 0.000 2.358 171 V HA -0.198 3.927 4.120 0.009 0.000 0.246 171 V C 2.398 178.408 176.094 -0.141 0.000 1.047 171 V CA 1.638 63.886 62.300 -0.087 0.000 1.035 171 V CB -0.400 31.401 31.823 -0.038 0.000 0.658 171 V HN 0.220 nan 8.190 nan 0.000 0.452 172 E N 0.156 120.301 120.200 -0.090 0.000 2.110 172 E HA -0.245 4.111 4.350 0.009 0.000 0.193 172 E C 2.434 178.953 176.600 -0.135 0.000 0.988 172 E CA 1.245 57.583 56.400 -0.103 0.000 0.804 172 E CB -0.021 29.631 29.700 -0.080 0.000 0.745 172 E HN 0.521 nan 8.360 nan 0.000 0.458 173 R N 0.091 120.523 120.500 -0.112 0.000 2.080 173 R HA -0.146 4.200 4.340 0.009 0.000 0.236 173 R C 2.405 178.619 176.300 -0.144 0.000 1.137 173 R CA 1.574 57.611 56.100 -0.106 0.000 0.943 173 R CB -0.261 30.003 30.300 -0.060 0.000 0.846 173 R HN 0.262 nan 8.270 nan 0.000 0.431 174 I N 0.691 121.142 120.570 -0.199 0.000 2.226 174 I HA -0.237 3.938 4.170 0.009 0.000 0.245 174 I C 2.490 178.338 176.117 -0.448 0.000 1.100 174 I CA 1.306 62.432 61.300 -0.289 0.000 1.374 174 I CB -0.969 36.833 38.000 -0.331 0.000 1.057 174 I HN 0.226 nan 8.210 nan 0.000 0.413 175 R N 0.839 120.987 120.500 -0.587 0.000 2.088 175 R HA -0.169 4.177 4.340 0.009 0.000 0.232 175 R C 2.393 178.607 176.300 -0.144 0.000 1.136 175 R CA 1.641 57.469 56.100 -0.454 0.000 0.926 175 R CB -0.209 29.954 30.300 -0.229 0.000 0.837 175 R HN 0.172 nan 8.270 nan 0.000 0.429 176 M N 0.219 119.749 119.600 -0.116 0.000 2.260 176 M HA -0.212 4.274 4.480 0.009 0.000 0.261 176 M C 2.183 178.464 176.300 -0.032 0.000 1.066 176 M CA 1.493 56.759 55.300 -0.057 0.000 1.082 176 M CB -0.258 32.287 32.600 -0.091 0.000 1.388 176 M HN 0.326 nan 8.290 nan 0.000 0.419 177 I N -0.988 119.547 120.570 -0.058 0.000 2.339 177 I HA -0.204 3.971 4.170 0.009 0.000 0.245 177 I C 2.535 178.651 176.117 -0.002 0.000 1.096 177 I CA 0.762 62.046 61.300 -0.027 0.000 1.408 177 I CB -0.271 37.705 38.000 -0.040 0.000 1.092 177 I HN 0.150 nan 8.210 nan 0.000 0.423 178 R N 1.073 121.570 120.500 -0.006 0.000 2.120 178 R HA -0.185 4.161 4.340 0.009 0.000 0.234 178 R C 2.001 178.343 176.300 0.070 0.000 1.123 178 R CA 1.401 57.538 56.100 0.060 0.000 0.975 178 R CB -0.391 30.007 30.300 0.162 0.000 0.866 178 R HN 0.343 nan 8.270 nan 0.000 0.446 179 E N -1.417 118.818 120.200 0.058 0.000 2.152 179 E HA -0.041 4.315 4.350 0.009 0.000 0.192 179 E C 0.869 177.496 176.600 0.045 0.000 0.983 179 E CA 1.050 57.486 56.400 0.059 0.000 0.818 179 E CB 0.095 29.828 29.700 0.055 0.000 0.758 179 E HN 0.378 nan 8.360 nan 0.000 0.467 180 A N -0.780 122.062 122.820 0.037 0.000 2.390 180 A HA 0.503 4.829 4.320 0.009 0.000 0.232 180 A C 1.292 178.895 177.584 0.031 0.000 1.233 180 A CA 0.563 52.621 52.037 0.035 0.000 0.907 180 A CB 0.611 19.634 19.000 0.038 0.000 0.967 180 A HN 0.231 nan 8.150 nan 0.000 0.512 181 A N -1.794 121.045 122.820 0.032 0.000 2.530 181 A HA 0.565 4.891 4.320 0.009 0.000 0.214 181 A C 1.052 178.656 177.584 0.032 0.000 1.352 181 A CA 0.935 52.991 52.037 0.030 0.000 1.035 181 A CB 0.011 19.029 19.000 0.030 0.000 1.296 181 A HN 2.066 nan 8.150 nan 0.000 0.563 182 G N -0.457 108.365 108.800 0.037 0.000 2.541 182 G HA2 0.065 4.031 3.960 0.009 0.000 0.686 182 G HA3 0.065 4.031 3.960 0.009 0.000 0.686 182 G C -0.698 174.228 174.900 0.043 0.000 1.286 182 G CA 0.061 45.183 45.100 0.037 0.000 0.894 182 G HN -0.007 nan 8.290 nan 0.000 0.575 183 D N -0.445 119.978 120.400 0.038 0.000 2.398 183 D HA 0.163 4.809 4.640 0.009 0.000 0.210 183 D C 2.349 178.667 176.300 0.031 0.000 1.094 183 D CA 1.138 55.162 54.000 0.040 0.000 0.839 183 D CB 0.516 41.336 40.800 0.033 0.000 0.963 183 D HN 0.548 nan 8.370 nan 0.000 0.506 184 S N -0.209 115.507 115.700 0.027 0.000 2.483 184 S HA 0.103 4.578 4.470 0.009 0.000 0.221 184 S C 1.056 175.672 174.600 0.026 0.000 1.030 184 S CA -0.388 57.826 58.200 0.023 0.000 0.925 184 S CB 0.393 63.605 63.200 0.019 0.000 0.795 184 S HN 0.165 nan 8.310 nan 0.000 0.511 185 I N 3.919 124.507 120.570 0.030 0.000 2.598 185 I HA 0.083 4.259 4.170 0.009 0.000 0.284 185 I C 0.503 176.637 176.117 0.028 0.000 1.140 185 I CA -0.019 61.302 61.300 0.034 0.000 1.420 185 I CB 0.997 39.021 38.000 0.041 0.000 1.387 185 I HN 0.249 nan 8.210 nan 0.000 0.553 186 T N 7.896 122.466 114.554 0.026 0.000 2.870 186 T HA 0.410 4.766 4.350 0.009 0.000 0.300 186 T C -0.565 174.128 174.700 -0.012 0.000 0.989 186 T CA -0.615 61.489 62.100 0.006 0.000 1.139 186 T CB 0.356 69.230 68.868 0.009 0.000 0.920 186 T HN 0.438 nan 8.240 nan 0.000 0.537 187 L N 2.896 124.096 121.223 -0.038 0.000 2.401 187 L HA 0.818 5.164 4.340 0.009 0.000 0.266 187 L C -0.405 176.390 176.870 -0.125 0.000 0.991 187 L CA -1.246 53.560 54.840 -0.057 0.000 0.818 187 L CB 1.909 43.956 42.059 -0.020 0.000 1.321 187 L HN 0.864 nan 8.230 nan 0.000 0.413 188 R N 3.301 123.705 120.500 -0.160 0.000 2.740 188 R HA 0.943 5.288 4.340 0.009 0.000 0.282 188 R C -0.813 175.432 176.300 -0.092 0.000 0.969 188 R CA -0.852 55.108 56.100 -0.234 0.000 0.918 188 R CB 2.129 32.156 30.300 -0.455 0.000 1.175 188 R HN 0.929 nan 8.270 nan 0.000 0.464 189 I N -1.602 118.945 120.570 -0.037 0.000 2.957 189 I HA 0.632 4.808 4.170 0.009 0.000 0.310 189 I C -1.217 174.895 176.117 -0.008 0.000 1.063 189 I CA -0.929 60.367 61.300 -0.005 0.000 1.033 189 I CB 2.503 40.526 38.000 0.038 0.000 1.230 189 I HN 0.571 nan 8.210 nan 0.000 0.447 190 D N 2.685 123.046 120.400 -0.065 0.000 2.763 190 D HA 0.518 5.163 4.640 0.009 0.000 0.235 190 D C -0.114 176.051 176.300 -0.224 0.000 1.334 190 D CA -0.354 53.578 54.000 -0.113 0.000 0.950 190 D CB 2.354 43.106 40.800 -0.080 0.000 1.433 190 D HN 0.766 nan 8.370 nan 0.000 0.580 191 A N 3.424 126.028 122.820 -0.360 0.000 2.220 191 A HA 0.129 4.455 4.320 0.009 0.000 0.211 191 A C 0.790 178.141 177.584 -0.388 0.000 1.176 191 A CA -0.034 51.646 52.037 -0.595 0.000 0.834 191 A CB -0.170 18.081 19.000 -1.248 0.000 0.868 191 A HN 0.675 nan 8.150 nan 0.000 0.488 192 N N 0.545 119.102 118.700 -0.237 0.000 2.686 192 N HA -0.236 4.509 4.740 0.009 0.000 0.261 192 N C -0.398 175.033 175.510 -0.131 0.000 1.001 192 N CA 1.328 54.294 53.050 -0.141 0.000 0.764 192 N CB -1.417 37.016 38.487 -0.090 0.000 0.898 192 N HN 0.773 nan 8.380 nan 0.000 0.544 193 Q N -3.965 115.750 119.800 -0.142 0.000 2.489 193 Q HA -0.233 4.113 4.340 0.009 0.000 0.259 193 Q C 1.288 177.224 176.000 -0.105 0.000 0.934 193 Q CA 1.079 56.833 55.803 -0.082 0.000 1.131 193 Q CB -1.824 26.901 28.738 -0.020 0.000 1.472 193 Q HN 0.669 nan 8.270 nan 0.000 0.560 194 G N -0.840 107.805 108.800 -0.258 0.000 2.464 194 G HA2 -0.091 3.875 3.960 0.009 0.000 0.217 194 G HA3 -0.091 3.875 3.960 0.009 0.000 0.217 194 G C 0.126 174.980 174.900 -0.077 0.000 1.138 194 G CA 0.181 45.133 45.100 -0.246 0.000 0.793 194 G HN 0.229 nan 8.290 nan 0.000 0.539 195 W N 1.041 122.351 121.300 0.017 0.000 2.509 195 W HA 0.612 5.277 4.660 0.008 0.000 0.351 195 W C 0.642 177.171 176.519 0.017 0.000 1.107 195 W CA -1.674 55.680 57.345 0.014 0.000 1.264 195 W CB 0.624 30.092 29.460 0.013 0.000 1.312 195 W HN 0.068 nan 8.180 nan 0.000 0.608 196 S N -0.314 115.540 115.700 0.257 0.000 2.614 196 S HA 0.209 4.685 4.470 0.009 0.000 0.265 196 S C 0.795 175.478 174.600 0.138 0.000 1.303 196 S CA -0.638 57.651 58.200 0.148 0.000 1.000 196 S CB 1.186 64.442 63.200 0.092 0.000 0.935 196 S HN 0.249 nan 8.310 nan 0.000 0.551 197 V N 1.131 121.100 119.914 0.093 0.000 2.324 197 V HA -0.176 3.949 4.120 0.009 0.000 0.250 197 V C 2.800 178.918 176.094 0.040 0.000 1.060 197 V CA 2.546 64.889 62.300 0.073 0.000 1.042 197 V CB -1.307 30.543 31.823 0.046 0.000 0.650 197 V HN 0.952 nan 8.190 nan 0.000 0.450 198 E N 0.448 120.661 120.200 0.021 0.000 2.012 198 E HA -0.186 4.169 4.350 0.009 0.000 0.197 198 E C 2.346 178.910 176.600 -0.060 0.000 1.007 198 E CA 2.195 58.587 56.400 -0.013 0.000 0.816 198 E CB -0.737 28.957 29.700 -0.009 0.000 0.762 198 E HN 0.588 nan 8.360 nan 0.000 0.451 199 T N 0.689 115.204 114.554 -0.065 0.000 2.737 199 T HA -0.222 4.134 4.350 0.009 0.000 0.269 199 T C 1.764 176.222 174.700 -0.402 0.000 1.040 199 T CA 1.403 63.389 62.100 -0.191 0.000 1.142 199 T CB -0.532 68.261 68.868 -0.125 0.000 0.861 199 T HN 0.332 nan 8.240 nan 0.000 0.456 200 A N 1.460 124.158 122.820 -0.205 0.000 1.851 200 A HA -0.083 4.242 4.320 0.009 0.000 0.216 200 A C 2.293 179.722 177.584 -0.257 0.000 1.195 200 A CA 1.546 53.462 52.037 -0.201 0.000 0.622 200 A CB -0.860 18.266 19.000 0.209 0.000 0.831 200 A HN 0.530 nan 8.150 nan 0.000 0.444 201 I N -0.461 120.037 120.570 -0.119 0.000 2.226 201 I HA -0.275 3.901 4.170 0.009 0.000 0.245 201 I C 2.523 178.558 176.117 -0.136 0.000 1.100 201 I CA 1.756 63.001 61.300 -0.091 0.000 1.374 201 I CB -0.562 37.411 38.000 -0.044 0.000 1.057 201 I HN 0.441 nan 8.210 nan 0.000 0.413 202 E N 0.321 120.422 120.200 -0.165 0.000 2.077 202 E HA -0.175 4.180 4.350 0.009 0.000 0.193 202 E C 2.148 178.622 176.600 -0.210 0.000 0.989 202 E CA 1.830 58.136 56.400 -0.157 0.000 0.800 202 E CB -0.162 29.453 29.700 -0.142 0.000 0.746 202 E HN 0.454 nan 8.360 nan 0.000 0.452 203 T N 1.244 115.574 114.554 -0.373 0.000 2.904 203 T HA -0.026 4.330 4.350 0.009 0.000 0.267 203 T C 1.884 176.397 174.700 -0.312 0.000 1.059 203 T CA 0.573 62.406 62.100 -0.446 0.000 1.137 203 T CB -0.006 68.311 68.868 -0.919 0.000 0.879 203 T HN 0.068 nan 8.240 nan 0.000 0.467 204 L N 1.295 122.347 121.223 -0.283 0.000 2.179 204 L HA -0.043 4.303 4.340 0.009 0.000 0.208 204 L C 2.958 179.803 176.870 -0.043 0.000 1.096 204 L CA 1.290 56.066 54.840 -0.106 0.000 0.779 204 L CB -0.730 41.306 42.059 -0.039 0.000 0.922 204 L HN 0.430 nan 8.230 nan 0.000 0.443 205 T N -2.782 111.736 114.554 -0.060 0.000 2.942 205 T HA -0.094 4.261 4.350 0.009 0.000 0.265 205 T C 1.816 176.504 174.700 -0.019 0.000 1.062 205 T CA 0.490 62.571 62.100 -0.031 0.000 1.139 205 T CB -0.316 68.531 68.868 -0.035 0.000 0.883 205 T HN 0.176 nan 8.240 nan 0.000 0.468 206 L N -0.068 121.136 121.223 -0.030 0.000 2.362 206 L HA 0.207 4.552 4.340 0.009 0.000 0.219 206 L C 2.154 179.081 176.870 0.094 0.000 1.134 206 L CA 0.816 55.661 54.840 0.008 0.000 0.807 206 L CB -0.198 41.848 42.059 -0.020 0.000 0.927 206 L HN 0.308 nan 8.230 nan 0.000 0.447 207 L N -1.539 119.738 121.223 0.089 0.000 2.556 207 L HA -0.023 4.322 4.340 0.009 0.000 0.226 207 L C 2.241 179.226 176.870 0.193 0.000 1.089 207 L CA 0.116 55.078 54.840 0.203 0.000 0.864 207 L CB -0.127 42.000 42.059 0.114 0.000 1.067 207 L HN 0.220 nan 8.230 nan 0.000 0.477 208 E N 1.526 121.774 120.200 0.080 0.000 2.114 208 E HA -0.256 4.099 4.350 0.009 0.000 0.199 208 E C -0.615 175.988 176.600 0.005 0.000 1.008 208 E CA 1.765 58.189 56.400 0.040 0.000 0.810 208 E CB -0.570 29.135 29.700 0.009 0.000 0.739 208 E HN 0.285 nan 8.360 nan 0.000 0.456 209 P HA -0.180 nan 4.420 nan 0.000 0.217 209 P C 0.288 177.439 177.300 -0.249 0.000 1.151 209 P CA 1.382 64.350 63.100 -0.221 0.000 0.849 209 P CB -0.200 31.252 31.700 -0.413 0.000 0.787 210 Y N -2.026 118.270 120.300 -0.006 0.000 2.502 210 Y HA 0.112 4.667 4.550 0.009 0.000 0.295 210 Y C 0.625 176.522 175.900 -0.006 0.000 1.193 210 Y CA -0.089 58.008 58.100 -0.004 0.000 1.295 210 Y CB -1.318 37.141 38.460 -0.001 0.000 1.059 210 Y HN -0.048 nan 8.280 nan 0.000 0.514 211 N N 1.231 119.982 118.700 0.085 0.000 2.610 211 N HA -0.220 4.525 4.740 0.009 0.000 0.271 211 N C -1.006 174.530 175.510 0.043 0.000 1.146 211 N CA 0.491 53.569 53.050 0.047 0.000 0.711 211 N CB -1.237 37.267 38.487 0.028 0.000 0.883 211 N HN 0.536 nan 8.380 nan 0.000 0.548 212 I N -0.993 119.600 120.570 0.039 0.000 2.460 212 I HA 0.396 4.572 4.170 0.009 0.000 0.298 212 I C 1.382 177.470 176.117 -0.049 0.000 0.989 212 I CA -0.496 60.804 61.300 -0.000 0.000 1.173 212 I CB 1.740 39.755 38.000 0.025 0.000 1.338 212 I HN 0.412 nan 8.210 nan 0.000 0.456 213 Q N 3.194 122.904 119.800 -0.150 0.000 2.046 213 Q HA -0.047 4.299 4.340 0.009 0.000 0.200 213 Q C -0.588 175.272 176.000 -0.233 0.000 0.975 213 Q CA 1.866 57.524 55.803 -0.241 0.000 0.836 213 Q CB 0.046 28.526 28.738 -0.429 0.000 0.896 213 Q HN 0.953 nan 8.270 nan 0.000 0.428 214 H N -3.887 115.119 119.070 -0.107 0.000 2.987 214 H HA 0.375 4.937 4.556 0.009 0.000 0.316 214 H C -1.892 173.404 175.328 -0.053 0.000 1.380 214 H CA -1.456 54.539 56.048 -0.087 0.000 1.160 214 H CB 0.542 30.213 29.762 -0.151 0.000 1.865 214 H HN 0.087 nan 8.280 nan 0.000 0.521 215 C N 1.836 121.256 119.300 0.200 0.000 2.345 215 C HA 0.538 5.004 4.460 0.009 0.000 0.323 215 C C -0.316 174.727 174.990 0.088 0.000 1.276 215 C CA -0.199 58.906 59.018 0.146 0.000 1.543 215 C CB -0.201 27.644 27.740 0.175 0.000 2.211 215 C HN 0.846 nan 8.230 nan 0.000 0.493 216 E N 2.512 122.735 120.200 0.039 0.000 2.283 216 E HA 0.243 4.598 4.350 0.009 0.000 0.278 216 E C -0.183 176.389 176.600 -0.046 0.000 1.027 216 E CA 0.077 56.466 56.400 -0.018 0.000 0.843 216 E CB 0.759 30.435 29.700 -0.040 0.000 1.062 216 E HN 0.752 nan 8.360 nan 0.000 0.401 217 E N 2.879 123.066 120.200 -0.022 0.000 2.216 217 E HA -0.196 4.160 4.350 0.009 0.000 0.162 217 E C -1.895 174.666 176.600 -0.065 0.000 1.642 217 E CA -0.033 56.354 56.400 -0.023 0.000 0.599 217 E CB -0.061 29.615 29.700 -0.041 0.000 1.045 217 E HN 0.319 nan 8.360 nan 0.000 0.308 218 P HA -0.060 nan 4.420 nan 0.000 0.222 218 P C 0.505 177.847 177.300 0.069 0.000 1.153 218 P CA 1.368 64.488 63.100 0.033 0.000 0.798 218 P CB 0.150 32.044 31.700 0.323 0.000 0.796 219 V N -4.419 115.547 119.914 0.086 0.000 3.158 219 V HA 0.604 4.729 4.120 0.009 0.000 0.311 219 V C 0.197 176.330 176.094 0.063 0.000 1.181 219 V CA -1.445 60.914 62.300 0.098 0.000 1.054 219 V CB 1.049 32.950 31.823 0.131 0.000 1.085 219 V HN -0.037 nan 8.190 nan 0.000 0.446 220 S N 1.004 116.743 115.700 0.066 0.000 2.573 220 S HA 0.005 4.481 4.470 0.009 0.000 0.297 220 S C 1.482 176.135 174.600 0.088 0.000 1.280 220 S CA 0.648 58.886 58.200 0.063 0.000 1.061 220 S CB 0.213 63.452 63.200 0.064 0.000 0.812 220 S HN 1.106 nan 8.310 nan 0.000 0.500 221 R N 3.792 124.341 120.500 0.083 0.000 2.241 221 R HA -0.070 4.276 4.340 0.009 0.000 0.224 221 R C 0.945 177.353 176.300 0.180 0.000 1.101 221 R CA 1.321 57.486 56.100 0.109 0.000 0.995 221 R CB -0.562 29.776 30.300 0.063 0.000 0.870 221 R HN 0.547 nan 8.270 nan 0.000 0.463 222 N N 1.009 119.796 118.700 0.145 0.000 2.457 222 N HA 0.011 4.756 4.740 0.009 0.000 0.180 222 N C 1.043 176.633 175.510 0.135 0.000 1.050 222 N CA 0.745 53.890 53.050 0.158 0.000 0.906 222 N CB 0.189 38.733 38.487 0.096 0.000 0.968 222 N HN 0.305 nan 8.380 nan 0.000 0.445 223 L N 1.404 122.692 121.223 0.109 0.000 2.848 223 L HA 0.138 4.483 4.340 0.009 0.000 0.240 223 L C 1.205 178.092 176.870 0.027 0.000 1.232 223 L CA -0.306 54.553 54.840 0.031 0.000 1.031 223 L CB -0.446 41.638 42.059 0.042 0.000 1.338 223 L HN 0.150 nan 8.230 nan 0.000 0.509 224 Y N -0.975 119.351 120.300 0.044 0.000 2.384 224 Y HA -0.228 4.326 4.550 0.007 0.000 0.289 224 Y C 2.414 178.344 175.900 0.050 0.000 1.152 224 Y CA 1.287 59.417 58.100 0.049 0.000 1.258 224 Y CB -1.232 37.258 38.460 0.049 0.000 0.979 224 Y HN 0.278 nan 8.280 nan 0.000 0.549 225 T N -2.156 112.031 114.554 -0.611 0.000 3.035 225 T HA 0.107 4.463 4.350 0.009 0.000 0.268 225 T C 1.752 176.367 174.700 -0.142 0.000 1.109 225 T CA 0.683 62.530 62.100 -0.421 0.000 1.119 225 T CB -0.495 68.093 68.868 -0.467 0.000 0.900 225 T HN 0.499 nan 8.240 nan 0.000 0.503 226 A N 0.483 123.254 122.820 -0.082 0.000 2.251 226 A HA 0.490 4.815 4.320 0.009 0.000 0.209 226 A C 2.127 179.728 177.584 0.027 0.000 1.187 226 A CA -0.103 51.925 52.037 -0.016 0.000 0.823 226 A CB -0.660 18.340 19.000 -0.001 0.000 0.846 226 A HN 0.517 nan 8.150 nan 0.000 0.486 227 L N -0.254 121.000 121.223 0.051 0.000 2.027 227 L HA -0.097 4.249 4.340 0.009 0.000 0.206 227 L C -0.524 176.387 176.870 0.068 0.000 1.074 227 L CA 1.393 56.284 54.840 0.084 0.000 0.745 227 L CB -1.214 40.923 42.059 0.131 0.000 0.898 227 L HN 0.214 nan 8.230 nan 0.000 0.433 228 P HA -0.226 nan 4.420 nan 0.000 0.215 228 P C 1.402 178.723 177.300 0.035 0.000 1.153 228 P CA 1.400 64.529 63.100 0.048 0.000 0.853 228 P CB -0.016 31.709 31.700 0.042 0.000 0.788 229 K N -0.179 120.238 120.400 0.028 0.000 2.063 229 K HA -0.150 4.175 4.320 0.009 0.000 0.208 229 K C 1.974 178.590 176.600 0.027 0.000 1.048 229 K CA 1.420 57.719 56.287 0.021 0.000 0.928 229 K CB -0.534 31.975 32.500 0.014 0.000 0.713 229 K HN 0.086 nan 8.250 nan 0.000 0.442 230 I N 0.292 120.885 120.570 0.039 0.000 2.286 230 I HA -0.223 3.952 4.170 0.009 0.000 0.245 230 I C 2.704 178.848 176.117 0.044 0.000 1.104 230 I CA 0.791 62.118 61.300 0.045 0.000 1.397 230 I CB -0.269 37.773 38.000 0.070 0.000 1.072 230 I HN 0.217 nan 8.210 nan 0.000 0.417 231 R N 1.075 121.604 120.500 0.047 0.000 2.105 231 R HA -0.223 4.123 4.340 0.009 0.000 0.239 231 R C 2.144 178.462 176.300 0.030 0.000 1.135 231 R CA 1.723 57.848 56.100 0.042 0.000 0.967 231 R CB -0.073 30.252 30.300 0.042 0.000 0.861 231 R HN 0.455 nan 8.270 nan 0.000 0.442 232 Q N -1.060 118.756 119.800 0.025 0.000 2.245 232 Q HA 0.039 4.384 4.340 0.009 0.000 0.201 232 Q C 1.673 177.681 176.000 0.013 0.000 0.955 232 Q CA 1.071 56.884 55.803 0.018 0.000 0.870 232 Q CB 0.333 29.081 28.738 0.016 0.000 0.945 232 Q HN 0.378 nan 8.270 nan 0.000 0.461 233 A N -0.618 122.210 122.820 0.014 0.000 2.218 233 A HA 0.095 4.420 4.320 0.009 0.000 0.209 233 A C 0.442 178.029 177.584 0.006 0.000 1.168 233 A CA 0.021 52.062 52.037 0.007 0.000 0.804 233 A CB 0.298 19.300 19.000 0.003 0.000 0.834 233 A HN 0.308 nan 8.150 nan 0.000 0.482 234 C N -1.649 117.660 119.300 0.014 0.000 2.498 234 C HA 0.591 5.057 4.460 0.009 0.000 0.316 234 C C 1.435 176.438 174.990 0.022 0.000 1.209 234 C CA -0.728 58.300 59.018 0.017 0.000 1.518 234 C CB 1.633 29.389 27.740 0.027 0.000 2.147 234 C HN 0.626 nan 8.230 nan 0.000 0.483 235 R N 1.306 121.817 120.500 0.018 0.000 2.075 235 R HA 0.252 4.597 4.340 0.009 0.000 0.226 235 R C 0.496 176.814 176.300 0.030 0.000 1.114 235 R CA 0.845 56.957 56.100 0.019 0.000 0.972 235 R CB -0.264 30.043 30.300 0.012 0.000 0.869 235 R HN 0.774 nan 8.270 nan 0.000 0.437 236 I N 3.237 123.830 120.570 0.038 0.000 2.668 236 I HA 0.013 4.188 4.170 0.009 0.000 0.285 236 I C -1.914 174.241 176.117 0.063 0.000 1.168 236 I CA -1.533 59.798 61.300 0.053 0.000 1.424 236 I CB 0.524 38.564 38.000 0.067 0.000 1.377 236 I HN 0.063 nan 8.210 nan 0.000 0.560 237 P HA 0.218 nan 4.420 nan 0.000 0.275 237 P C -0.692 176.655 177.300 0.080 0.000 1.228 237 P CA -0.254 62.887 63.100 0.068 0.000 0.786 237 P CB 0.579 32.325 31.700 0.075 0.000 0.927 238 I N -0.536 120.066 120.570 0.054 0.000 2.441 238 I HA 0.641 4.817 4.170 0.009 0.000 0.295 238 I C -0.513 175.606 176.117 0.004 0.000 0.994 238 I CA -1.202 60.131 61.300 0.054 0.000 1.144 238 I CB 1.836 39.883 38.000 0.079 0.000 1.314 238 I HN 0.216 nan 8.210 nan 0.000 0.445 239 M N 5.971 125.556 119.600 -0.026 0.000 2.227 239 M HA 0.697 5.182 4.480 0.009 0.000 0.335 239 M C -0.650 175.657 176.300 0.012 0.000 1.053 239 M CA -0.472 54.785 55.300 -0.071 0.000 0.973 239 M CB 1.569 34.011 32.600 -0.263 0.000 1.623 239 M HN 0.907 nan 8.290 nan 0.000 0.434 240 A N 3.775 126.657 122.820 0.103 0.000 2.362 240 A HA 0.284 4.610 4.320 0.009 0.000 0.276 240 A C -0.215 177.402 177.584 0.056 0.000 1.153 240 A CA -0.326 51.779 52.037 0.113 0.000 0.813 240 A CB 0.292 19.414 19.000 0.203 0.000 1.081 240 A HN 0.979 nan 8.150 nan 0.000 0.507 241 D N 1.250 121.650 120.400 0.001 0.000 2.949 241 D HA 0.017 4.663 4.640 0.009 0.000 0.247 241 D C 1.359 177.633 176.300 -0.043 0.000 1.552 241 D CA 0.513 54.490 54.000 -0.038 0.000 1.231 241 D CB -0.060 40.701 40.800 -0.065 0.000 0.990 241 D HN 0.497 nan 8.370 nan 0.000 0.270 242 E N 0.254 120.435 120.200 -0.032 0.000 2.160 242 E HA -0.062 4.294 4.350 0.009 0.000 0.195 242 E C 2.002 178.584 176.600 -0.030 0.000 0.991 242 E CA 1.010 57.397 56.400 -0.022 0.000 0.810 242 E CB -0.125 29.571 29.700 -0.006 0.000 0.742 242 E HN 0.037 nan 8.360 nan 0.000 0.466 243 S N -0.783 114.903 115.700 -0.023 0.000 2.515 243 S HA -0.031 4.444 4.470 0.009 0.000 0.231 243 S C 0.610 175.140 174.600 -0.115 0.000 0.987 243 S CA 0.278 58.453 58.200 -0.042 0.000 0.936 243 S CB 0.013 63.229 63.200 0.027 0.000 0.766 243 S HN 0.348 nan 8.310 nan 0.000 0.528 244 C N 1.013 120.237 119.300 -0.127 0.000 2.409 244 C HA 0.557 5.023 4.460 0.009 0.000 0.297 244 C C 1.293 176.170 174.990 -0.190 0.000 1.083 244 C CA -0.952 57.922 59.018 -0.240 0.000 1.515 244 C CB -1.552 25.930 27.740 -0.431 0.000 1.869 244 C HN 0.582 nan 8.230 nan 0.000 0.413 245 C N 3.326 122.542 119.300 -0.141 0.000 2.598 245 C HA 0.260 4.725 4.460 0.009 0.000 0.291 245 C C 1.228 176.173 174.990 -0.074 0.000 1.437 245 C CA 0.434 59.406 59.018 -0.077 0.000 1.864 245 C CB -0.952 26.765 27.740 -0.039 0.000 2.068 245 C HN 0.960 nan 8.230 nan 0.000 0.618 246 N N 0.600 119.265 118.700 -0.058 0.000 2.725 246 N HA 0.251 4.996 4.740 0.009 0.000 0.312 246 N C 0.680 176.130 175.510 -0.100 0.000 1.295 246 N CA 0.305 53.332 53.050 -0.039 0.000 0.914 246 N CB 0.088 38.611 38.487 0.061 0.000 1.177 246 N HN 0.225 nan 8.380 nan 0.000 0.601 247 S N -1.218 114.399 115.700 -0.139 0.000 2.387 247 S HA -0.066 4.410 4.470 0.009 0.000 0.226 247 S C 1.486 175.939 174.600 -0.245 0.000 1.026 247 S CA 0.465 58.522 58.200 -0.238 0.000 0.972 247 S CB -0.940 62.070 63.200 -0.317 0.000 0.814 247 S HN 0.449 nan 8.310 nan 0.000 0.477 248 F N 2.922 122.840 119.950 -0.054 0.000 2.126 248 F HA -0.048 4.485 4.527 0.009 0.000 0.299 248 F C 2.444 178.197 175.800 -0.077 0.000 1.096 248 F CA 1.374 59.348 58.000 -0.044 0.000 1.255 248 F CB -0.786 38.198 39.000 -0.026 0.000 0.997 248 F HN 0.157 nan 8.300 nan 0.000 0.479 249 D N 0.307 120.741 120.400 0.057 0.000 2.104 249 D HA -0.188 4.457 4.640 0.009 0.000 0.194 249 D C 2.368 178.588 176.300 -0.133 0.000 0.994 249 D CA 1.562 55.508 54.000 -0.090 0.000 0.830 249 D CB -0.742 39.971 40.800 -0.146 0.000 0.959 249 D HN 0.255 nan 8.370 nan 0.000 0.452 250 A N 1.012 123.714 122.820 -0.197 0.000 1.851 250 A HA -0.252 4.074 4.320 0.009 0.000 0.216 250 A C 2.160 179.767 177.584 0.038 0.000 1.195 250 A CA 2.064 53.960 52.037 -0.235 0.000 0.622 250 A CB -0.815 17.997 19.000 -0.313 0.000 0.831 250 A HN 0.296 nan 8.150 nan 0.000 0.444 251 E N -0.587 119.623 120.200 0.016 0.000 2.070 251 E HA -0.284 4.072 4.350 0.009 0.000 0.197 251 E C 2.307 178.961 176.600 0.090 0.000 1.004 251 E CA 1.607 58.042 56.400 0.058 0.000 0.805 251 E CB -0.159 29.558 29.700 0.027 0.000 0.744 251 E HN 0.556 nan 8.360 nan 0.000 0.451 252 R N -0.029 120.519 120.500 0.080 0.000 2.091 252 R HA -0.126 4.219 4.340 0.009 0.000 0.238 252 R C 2.568 178.948 176.300 0.133 0.000 1.136 252 R CA 1.381 57.541 56.100 0.100 0.000 0.959 252 R CB -0.196 30.141 30.300 0.062 0.000 0.856 252 R HN 0.264 nan 8.270 nan 0.000 0.437 253 L N 0.149 121.446 121.223 0.123 0.000 2.046 253 L HA -0.194 4.152 4.340 0.009 0.000 0.208 253 L C 2.339 179.326 176.870 0.194 0.000 1.077 253 L CA 1.206 56.160 54.840 0.191 0.000 0.747 253 L CB -0.312 41.887 42.059 0.235 0.000 0.896 253 L HN 0.265 nan 8.230 nan 0.000 0.432 254 I N -0.589 120.099 120.570 0.198 0.000 2.179 254 I HA -0.339 3.837 4.170 0.009 0.000 0.242 254 I C 2.654 178.831 176.117 0.101 0.000 1.088 254 I CA 1.268 62.651 61.300 0.137 0.000 1.357 254 I CB -0.230 37.852 38.000 0.136 0.000 1.051 254 I HN 0.324 nan 8.210 nan 0.000 0.409 255 Q N 1.028 120.890 119.800 0.104 0.000 2.197 255 Q HA -0.202 4.143 4.340 0.009 0.000 0.207 255 Q C 1.824 177.875 176.000 0.085 0.000 0.984 255 Q CA 1.736 57.591 55.803 0.088 0.000 0.869 255 Q CB -0.081 28.713 28.738 0.093 0.000 0.906 255 Q HN 0.770 nan 8.270 nan 0.000 0.426 256 I N -3.331 117.302 120.570 0.104 0.000 3.941 256 I HA 0.219 4.395 4.170 0.009 0.000 0.335 256 I C -0.638 175.528 176.117 0.083 0.000 1.402 256 I CA -0.358 60.998 61.300 0.093 0.000 1.112 256 I CB 0.127 38.194 38.000 0.111 0.000 1.043 256 I HN 0.052 nan 8.210 nan 0.000 0.395 257 Q N 1.293 121.140 119.800 0.079 0.000 2.443 257 Q HA -0.240 4.105 4.340 0.009 0.000 0.337 257 Q C 1.216 177.258 176.000 0.070 0.000 1.401 257 Q CA 0.431 56.270 55.803 0.061 0.000 0.943 257 Q CB -0.924 27.840 28.738 0.043 0.000 1.177 257 Q HN 0.822 nan 8.270 nan 0.000 0.394 258 A N -0.819 122.062 122.820 0.101 0.000 2.021 258 A HA 0.180 4.505 4.320 0.009 0.000 0.216 258 A C 0.888 178.531 177.584 0.097 0.000 1.163 258 A CA 1.229 53.338 52.037 0.120 0.000 0.676 258 A CB 0.305 19.417 19.000 0.188 0.000 0.818 258 A HN 0.942 nan 8.150 nan 0.000 0.453 259 C N -3.845 115.497 119.300 0.070 0.000 3.321 259 C HA 0.624 5.089 4.460 0.009 0.000 0.329 259 C C 0.184 175.151 174.990 -0.039 0.000 1.394 259 C CA -0.491 58.549 59.018 0.037 0.000 1.291 259 C CB 0.827 28.615 27.740 0.079 0.000 1.606 259 C HN 0.333 nan 8.230 nan 0.000 0.463 260 D N 0.863 121.233 120.400 -0.049 0.000 2.240 260 D HA 0.109 4.754 4.640 0.009 0.000 0.206 260 D C 0.776 176.982 176.300 -0.158 0.000 0.963 260 D CA 1.439 55.393 54.000 -0.076 0.000 0.863 260 D CB 0.490 41.277 40.800 -0.022 0.000 0.973 260 D HN 0.869 nan 8.370 nan 0.000 0.501 261 S N -0.545 115.041 115.700 -0.190 0.000 2.596 261 S HA 0.567 5.042 4.470 0.009 0.000 0.270 261 S C -1.072 173.426 174.600 -0.171 0.000 1.155 261 S CA -0.949 57.100 58.200 -0.253 0.000 0.827 261 S CB 1.630 64.742 63.200 -0.147 0.000 1.130 261 S HN -0.152 nan 8.310 nan 0.000 0.467 262 F N 1.664 121.575 119.950 -0.064 0.000 2.458 262 F HA 0.585 5.118 4.527 0.010 0.000 0.330 262 F C 0.521 176.268 175.800 -0.088 0.000 1.082 262 F CA -1.562 56.398 58.000 -0.067 0.000 0.995 262 F CB 1.317 40.291 39.000 -0.044 0.000 1.170 262 F HN 0.669 nan 8.300 nan 0.000 0.478 263 N N 2.935 121.710 118.700 0.124 0.000 2.501 263 N HA 0.242 4.988 4.740 0.009 0.000 0.245 263 N C -1.517 173.998 175.510 0.010 0.000 0.974 263 N CA -0.389 52.674 53.050 0.022 0.000 0.941 263 N CB 0.757 39.219 38.487 -0.041 0.000 1.122 263 N HN 0.576 nan 8.380 nan 0.000 0.507 264 L N 3.657 124.900 121.223 0.032 0.000 2.276 264 L HA 0.482 4.828 4.340 0.009 0.000 0.286 264 L C -0.599 176.288 176.870 0.028 0.000 1.061 264 L CA 0.060 54.912 54.840 0.020 0.000 0.807 264 L CB 0.383 42.469 42.059 0.046 0.000 1.177 264 L HN 0.364 nan 8.230 nan 0.000 0.429 265 K N 5.510 125.921 120.400 0.018 0.000 2.443 265 K HA 0.335 4.661 4.320 0.009 0.000 0.252 265 K C 0.536 177.178 176.600 0.071 0.000 0.933 265 K CA -0.714 55.596 56.287 0.038 0.000 0.792 265 K CB 2.165 34.679 32.500 0.023 0.000 1.185 265 K HN 0.599 nan 8.250 nan 0.000 0.425 266 L N 0.816 122.071 121.223 0.053 0.000 2.079 266 L HA -0.237 4.109 4.340 0.009 0.000 0.210 266 L C 2.142 179.069 176.870 0.095 0.000 1.081 266 L CA 1.637 56.507 54.840 0.051 0.000 0.752 266 L CB -0.583 41.484 42.059 0.014 0.000 0.896 266 L HN 0.718 nan 8.230 nan 0.000 0.433 267 S N -0.246 115.553 115.700 0.165 0.000 2.402 267 S HA -0.167 4.308 4.470 0.009 0.000 0.229 267 S C 1.860 176.600 174.600 0.233 0.000 1.021 267 S CA 0.842 59.165 58.200 0.205 0.000 0.974 267 S CB -0.246 63.143 63.200 0.314 0.000 0.800 267 S HN 0.428 nan 8.310 nan 0.000 0.484 268 K N 1.770 122.313 120.400 0.237 0.000 2.103 268 K HA 0.029 4.355 4.320 0.009 0.000 0.204 268 K C 2.180 178.822 176.600 0.070 0.000 1.052 268 K CA 1.370 57.744 56.287 0.144 0.000 0.945 268 K CB -0.254 32.303 32.500 0.094 0.000 0.722 268 K HN 0.583 nan 8.250 nan 0.000 0.443 269 S N 0.121 115.854 115.700 0.056 0.000 2.631 269 S HA 0.292 4.768 4.470 0.009 0.000 0.217 269 S C 0.895 175.521 174.600 0.043 0.000 0.958 269 S CA 0.203 58.420 58.200 0.028 0.000 0.920 269 S CB 0.284 63.488 63.200 0.007 0.000 0.776 269 S HN 0.292 nan 8.310 nan 0.000 0.517 270 A N -0.407 122.448 122.820 0.058 0.000 2.860 270 A HA 0.259 4.585 4.320 0.009 0.000 0.267 270 A C 1.162 178.795 177.584 0.082 0.000 1.421 270 A CA 0.688 52.761 52.037 0.061 0.000 0.831 270 A CB -1.885 17.139 19.000 0.040 0.000 1.041 270 A HN 2.311 nan 8.150 nan 0.000 0.623 271 G N -2.557 106.291 108.800 0.080 0.000 2.331 271 G HA2 0.244 4.209 3.960 0.009 0.000 0.402 271 G HA3 0.244 4.209 3.960 0.009 0.000 0.402 271 G C 0.372 175.309 174.900 0.061 0.000 1.275 271 G CA -0.216 44.942 45.100 0.097 0.000 1.003 271 G HN 0.859 nan 8.290 nan 0.000 0.500 272 I N 0.628 121.223 120.570 0.041 0.000 2.333 272 I HA -0.072 4.103 4.170 0.009 0.000 0.246 272 I C 3.071 179.170 176.117 -0.029 0.000 1.106 272 I CA 1.939 63.173 61.300 -0.111 0.000 1.411 272 I CB -0.562 37.125 38.000 -0.523 0.000 1.082 272 I HN 0.682 nan 8.210 nan 0.000 0.420 273 T N 0.615 115.268 114.554 0.165 0.000 2.620 273 T HA -0.302 4.054 4.350 0.009 0.000 0.267 273 T C 1.679 176.423 174.700 0.073 0.000 1.044 273 T CA 2.394 64.610 62.100 0.193 0.000 1.161 273 T CB -0.522 68.478 68.868 0.221 0.000 0.862 273 T HN 0.300 nan 8.240 nan 0.000 0.438 274 N N 0.543 119.273 118.700 0.050 0.000 2.376 274 N HA 0.153 4.899 4.740 0.009 0.000 0.177 274 N C 1.854 177.354 175.510 -0.018 0.000 1.024 274 N CA 0.788 53.841 53.050 0.005 0.000 0.893 274 N CB -0.299 38.192 38.487 0.006 0.000 0.980 274 N HN 0.368 nan 8.380 nan 0.000 0.439 275 A N 0.494 123.309 122.820 -0.008 0.000 1.978 275 A HA -0.096 4.230 4.320 0.009 0.000 0.220 275 A C 2.080 179.653 177.584 -0.018 0.000 1.170 275 A CA 0.944 52.971 52.037 -0.017 0.000 0.636 275 A CB -0.704 18.290 19.000 -0.011 0.000 0.810 275 A HN 0.346 nan 8.150 nan 0.000 0.448 276 L N -0.467 120.744 121.223 -0.020 0.000 2.046 276 L HA -0.209 4.137 4.340 0.009 0.000 0.208 276 L C 2.391 179.249 176.870 -0.019 0.000 1.077 276 L CA 1.254 56.084 54.840 -0.017 0.000 0.747 276 L CB -0.732 41.319 42.059 -0.014 0.000 0.896 276 L HN 0.374 nan 8.230 nan 0.000 0.432 277 N N 0.556 119.237 118.700 -0.031 0.000 2.069 277 N HA -0.180 4.565 4.740 0.009 0.000 0.191 277 N C 1.898 177.378 175.510 -0.050 0.000 1.031 277 N CA 1.478 54.496 53.050 -0.053 0.000 0.852 277 N CB -0.268 38.166 38.487 -0.090 0.000 1.018 277 N HN 0.319 nan 8.380 nan 0.000 0.423 278 I N 0.892 121.429 120.570 -0.054 0.000 2.208 278 I HA -0.257 3.918 4.170 0.009 0.000 0.245 278 I C 2.046 178.186 176.117 0.037 0.000 1.097 278 I CA 0.941 62.217 61.300 -0.040 0.000 1.363 278 I CB -0.258 37.689 38.000 -0.088 0.000 1.051 278 I HN 0.062 nan 8.210 nan 0.000 0.413 279 I N 0.511 121.096 120.570 0.026 0.000 2.179 279 I HA -0.317 3.859 4.170 0.009 0.000 0.242 279 I C 2.782 178.910 176.117 0.019 0.000 1.088 279 I CA 1.360 62.682 61.300 0.037 0.000 1.357 279 I CB -0.343 37.670 38.000 0.021 0.000 1.051 279 I HN 0.179 nan 8.210 nan 0.000 0.409 280 R N 1.455 121.954 120.500 -0.001 0.000 2.083 280 R HA -0.177 4.169 4.340 0.009 0.000 0.237 280 R C 2.154 178.443 176.300 -0.018 0.000 1.137 280 R CA 1.728 57.817 56.100 -0.017 0.000 0.951 280 R CB -0.593 29.692 30.300 -0.024 0.000 0.851 280 R HN 0.287 nan 8.270 nan 0.000 0.434 281 L N -0.016 121.210 121.223 0.006 0.000 2.017 281 L HA -0.115 4.230 4.340 0.009 0.000 0.208 281 L C 2.665 179.558 176.870 0.039 0.000 1.073 281 L CA 1.407 56.263 54.840 0.028 0.000 0.745 281 L CB -0.740 41.354 42.059 0.059 0.000 0.894 281 L HN 0.412 nan 8.230 nan 0.000 0.432 282 A N -0.249 122.624 122.820 0.088 0.000 1.933 282 A HA -0.228 4.098 4.320 0.009 0.000 0.218 282 A C 2.147 179.684 177.584 -0.079 0.000 1.175 282 A CA 1.687 53.736 52.037 0.020 0.000 0.628 282 A CB -0.416 18.636 19.000 0.086 0.000 0.814 282 A HN 0.457 nan 8.150 nan 0.000 0.444 283 E N -0.427 119.726 120.200 -0.077 0.000 2.017 283 E HA -0.245 4.111 4.350 0.009 0.000 0.193 283 E C 2.223 178.653 176.600 -0.284 0.000 0.997 283 E CA 1.499 57.813 56.400 -0.144 0.000 0.804 283 E CB -0.249 29.395 29.700 -0.093 0.000 0.757 283 E HN 0.720 nan 8.360 nan 0.000 0.448 284 Q N -0.531 119.149 119.800 -0.201 0.000 2.308 284 Q HA -0.128 4.217 4.340 0.009 0.000 0.209 284 Q C 1.185 177.024 176.000 -0.268 0.000 0.985 284 Q CA 1.143 56.814 55.803 -0.220 0.000 0.881 284 Q CB 0.068 28.749 28.738 -0.094 0.000 0.917 284 Q HN 0.169 nan 8.270 nan 0.000 0.443 285 A N -0.605 122.084 122.820 -0.219 0.000 2.564 285 A HA 0.095 4.421 4.320 0.009 0.000 0.279 285 A C -0.646 176.911 177.584 -0.045 0.000 1.232 285 A CA -0.467 51.515 52.037 -0.092 0.000 0.950 285 A CB -0.016 18.959 19.000 -0.042 0.000 1.138 285 A HN 0.392 nan 8.150 nan 0.000 0.526 286 H N -1.048 117.994 119.070 -0.046 0.000 2.557 286 H HA -0.171 4.388 4.556 0.006 0.000 0.319 286 H C -0.155 175.125 175.328 -0.079 0.000 1.102 286 H CA 1.282 57.300 56.048 -0.052 0.000 1.126 286 H CB -1.371 28.368 29.762 -0.037 0.000 1.498 286 H HN 0.579 nan 8.280 nan 0.000 0.411 287 M N 2.176 121.736 119.600 -0.066 0.000 2.167 287 M HA 0.258 4.744 4.480 0.009 0.000 0.333 287 M C -2.086 174.138 176.300 -0.128 0.000 1.030 287 M CA -1.566 53.647 55.300 -0.146 0.000 0.963 287 M CB 1.998 34.399 32.600 -0.333 0.000 1.589 287 M HN -0.113 nan 8.290 nan 0.000 0.431 288 P HA 0.108 nan 4.420 nan 0.000 0.268 288 P C -1.082 176.186 177.300 -0.052 0.000 1.205 288 P CA -0.190 62.869 63.100 -0.068 0.000 0.771 288 P CB 0.791 32.499 31.700 0.014 0.000 0.858 289 V N 3.769 123.649 119.914 -0.056 0.000 2.555 289 V HA 0.312 4.438 4.120 0.009 0.000 0.302 289 V C 0.277 176.357 176.094 -0.023 0.000 1.038 289 V CA -0.545 61.756 62.300 0.002 0.000 0.887 289 V CB 1.643 33.482 31.823 0.027 0.000 0.991 289 V HN 0.553 nan 8.190 nan 0.000 0.434 290 Q N 3.213 123.029 119.800 0.026 0.000 2.307 290 Q HA 0.593 4.939 4.340 0.009 0.000 0.262 290 Q C -1.457 174.528 176.000 -0.025 0.000 0.961 290 Q CA -0.469 55.321 55.803 -0.021 0.000 0.882 290 Q CB 1.949 30.692 28.738 0.009 0.000 1.264 290 Q HN 0.589 nan 8.270 nan 0.000 0.446 291 V N 4.096 123.978 119.914 -0.052 0.000 2.432 291 V HA 0.636 4.761 4.120 0.009 0.000 0.275 291 V C 0.621 176.877 176.094 0.270 0.000 1.043 291 V CA 0.179 62.567 62.300 0.147 0.000 0.925 291 V CB 0.931 32.949 31.823 0.324 0.000 0.985 291 V HN 0.948 nan 8.190 nan 0.000 0.466 292 G N 2.567 111.530 108.800 0.271 0.000 3.247 292 G HA2 0.924 4.890 3.960 0.009 0.000 0.199 292 G HA3 0.924 4.890 3.960 0.009 0.000 0.199 292 G C -0.223 174.799 174.900 0.204 0.000 1.172 292 G CA -0.161 45.122 45.100 0.305 0.000 0.844 292 G HN 1.199 nan 8.290 nan 0.000 0.619 293 G N -2.268 106.526 108.800 -0.010 0.000 2.335 293 G HA2 0.475 4.441 3.960 0.009 0.000 0.291 293 G HA3 0.475 4.441 3.960 0.009 0.000 0.291 293 G C -1.001 173.648 174.900 -0.419 0.000 1.261 293 G CA -0.382 44.573 45.100 -0.242 0.000 0.871 293 G HN 0.448 nan 8.290 nan 0.000 0.491 294 F N -1.419 118.556 119.950 0.041 0.000 2.186 294 F HA 0.607 5.139 4.527 0.009 0.000 0.195 294 F C 1.369 177.317 175.800 0.245 0.000 1.284 294 F CA -0.344 57.708 58.000 0.087 0.000 1.259 294 F CB -0.038 39.033 39.000 0.118 0.000 1.795 294 F HN 0.200 nan 8.300 nan 0.000 0.270 295 L N 0.812 122.365 121.223 0.551 0.000 3.017 295 L HA 0.303 4.649 4.340 0.009 0.000 0.255 295 L C -0.533 176.640 176.870 0.505 0.000 1.247 295 L CA -0.132 54.977 54.840 0.448 0.000 1.038 295 L CB -1.233 41.028 42.059 0.337 0.000 1.380 295 L HN 0.148 nan 8.230 nan 0.000 0.548 296 E N -0.267 120.178 120.200 0.408 0.000 2.459 296 E HA 0.102 4.457 4.350 0.009 0.000 0.264 296 E C 0.940 177.800 176.600 0.434 0.000 1.055 296 E CA 0.349 56.931 56.400 0.303 0.000 0.957 296 E CB 0.399 30.067 29.700 -0.054 0.000 0.952 296 E HN 0.358 nan 8.360 nan 0.000 0.448 297 S N 2.144 118.040 115.700 0.327 0.000 2.640 297 S HA 0.153 4.628 4.470 0.009 0.000 0.262 297 S C 1.004 175.625 174.600 0.035 0.000 1.232 297 S CA -0.480 57.734 58.200 0.024 0.000 0.988 297 S CB 0.737 64.045 63.200 0.179 0.000 1.034 297 S HN 0.536 nan 8.310 nan 0.000 0.569 298 R N -0.585 119.845 120.500 -0.116 0.000 2.200 298 R HA -0.046 4.299 4.340 0.009 0.000 0.234 298 R C 2.093 178.377 176.300 -0.028 0.000 1.127 298 R CA 1.101 57.188 56.100 -0.020 0.000 0.989 298 R CB -0.797 29.471 30.300 -0.052 0.000 0.869 298 R HN 0.682 nan 8.270 nan 0.000 0.459 299 L N -0.268 120.902 121.223 -0.089 0.000 2.027 299 L HA -0.034 4.312 4.340 0.009 0.000 0.206 299 L C 2.260 179.104 176.870 -0.044 0.000 1.074 299 L CA 1.813 56.569 54.840 -0.141 0.000 0.745 299 L CB -0.635 41.245 42.059 -0.299 0.000 0.898 299 L HN 0.165 nan 8.230 nan 0.000 0.433 300 G N -0.595 108.203 108.800 -0.003 0.000 2.446 300 G HA2 -0.313 3.652 3.960 0.009 0.000 0.217 300 G HA3 -0.313 3.652 3.960 0.009 0.000 0.217 300 G C 1.318 176.097 174.900 -0.202 0.000 1.168 300 G CA 0.987 46.039 45.100 -0.080 0.000 0.771 300 G HN 0.396 nan 8.290 nan 0.000 0.551 301 F N 1.208 121.066 119.950 -0.153 0.000 2.365 301 F HA 0.034 4.566 4.527 0.009 0.000 0.300 301 F C 2.969 178.537 175.800 -0.385 0.000 1.090 301 F CA 1.349 59.134 58.000 -0.357 0.000 1.408 301 F CB -0.276 38.499 39.000 -0.375 0.000 1.060 301 F HN 0.036 nan 8.300 nan 0.000 0.534 302 T N -0.495 114.026 114.554 -0.055 0.000 2.821 302 T HA -0.133 4.223 4.350 0.009 0.000 0.267 302 T C 2.320 177.066 174.700 0.076 0.000 1.046 302 T CA 1.134 63.215 62.100 -0.032 0.000 1.139 302 T CB -0.412 68.460 68.868 0.007 0.000 0.871 302 T HN 0.291 nan 8.240 nan 0.000 0.454 303 A N 1.538 124.379 122.820 0.036 0.000 1.877 303 A HA 0.134 4.459 4.320 0.009 0.000 0.216 303 A C 2.653 180.253 177.584 0.027 0.000 1.186 303 A CA 1.853 53.926 52.037 0.060 0.000 0.620 303 A CB -1.174 17.825 19.000 -0.002 0.000 0.822 303 A HN 0.493 nan 8.150 nan 0.000 0.443 304 A N -0.048 122.710 122.820 -0.105 0.000 1.892 304 A HA 0.062 4.388 4.320 0.009 0.000 0.218 304 A C 2.528 180.135 177.584 0.039 0.000 1.188 304 A CA 2.476 54.460 52.037 -0.088 0.000 0.631 304 A CB -1.119 17.698 19.000 -0.305 0.000 0.822 304 A HN 1.142 nan 8.150 nan 0.000 0.447 305 A N -1.447 121.308 122.820 -0.108 0.000 1.933 305 A HA -0.186 4.139 4.320 0.009 0.000 0.218 305 A C 2.058 179.661 177.584 0.031 0.000 1.175 305 A CA 1.565 53.633 52.037 0.051 0.000 0.628 305 A CB -0.936 18.001 19.000 -0.105 0.000 0.814 305 A HN 0.685 nan 8.150 nan 0.000 0.444 306 H N -0.646 118.458 119.070 0.056 0.000 2.290 306 H HA -0.114 4.447 4.556 0.009 0.000 0.298 306 H C 2.334 177.735 175.328 0.121 0.000 1.087 306 H CA 1.938 58.058 56.048 0.120 0.000 1.291 306 H CB -0.463 29.376 29.762 0.130 0.000 1.369 306 H HN 0.284 nan 8.280 nan 0.000 0.492 307 V N 1.230 121.271 119.914 0.212 0.000 2.407 307 V HA -0.254 3.871 4.120 0.009 0.000 0.248 307 V C 2.804 178.990 176.094 0.153 0.000 1.055 307 V CA 1.441 63.823 62.300 0.136 0.000 1.049 307 V CB -1.010 30.860 31.823 0.078 0.000 0.662 307 V HN 0.476 nan 8.190 nan 0.000 0.455 308 A N -0.481 122.466 122.820 0.211 0.000 2.024 308 A HA -0.143 4.183 4.320 0.009 0.000 0.220 308 A C 2.010 179.703 177.584 0.182 0.000 1.164 308 A CA 1.532 53.728 52.037 0.265 0.000 0.643 308 A CB -0.491 18.787 19.000 0.464 0.000 0.806 308 A HN 0.560 nan 8.150 nan 0.000 0.451 309 L N -0.719 120.572 121.223 0.114 0.000 2.612 309 L HA 0.059 4.405 4.340 0.009 0.000 0.230 309 L C 1.749 178.673 176.870 0.090 0.000 1.140 309 L CA -0.163 54.709 54.840 0.053 0.000 0.896 309 L CB 0.170 42.190 42.059 -0.065 0.000 1.065 309 L HN 0.201 nan 8.230 nan 0.000 0.447 310 V N -1.489 118.485 119.914 0.100 0.000 2.951 310 V HA -0.000 4.125 4.120 0.009 0.000 0.255 310 V C 0.923 177.048 176.094 0.052 0.000 1.088 310 V CA 0.813 63.163 62.300 0.082 0.000 1.109 310 V CB 0.511 32.374 31.823 0.067 0.000 0.724 310 V HN 0.454 nan 8.190 nan 0.000 0.471 311 S N -1.600 114.127 115.700 0.045 0.000 2.533 311 S HA 0.378 4.853 4.470 0.009 0.000 0.271 311 S C 0.057 174.666 174.600 0.015 0.000 1.143 311 S CA -0.683 57.531 58.200 0.023 0.000 0.891 311 S CB 1.900 65.107 63.200 0.011 0.000 1.105 311 S HN 0.082 nan 8.310 nan 0.000 0.468 312 K N 1.596 121.997 120.400 0.003 0.000 2.439 312 K HA 0.080 4.405 4.320 0.009 0.000 0.197 312 K C 1.776 178.356 176.600 -0.033 0.000 1.041 312 K CA 1.262 57.544 56.287 -0.008 0.000 0.970 312 K CB -0.246 32.250 32.500 -0.005 0.000 0.773 312 K HN 0.635 nan 8.250 nan 0.000 0.479 313 T N -0.039 114.494 114.554 -0.036 0.000 2.995 313 T HA 0.088 4.444 4.350 0.009 0.000 0.269 313 T C 0.446 175.089 174.700 -0.095 0.000 1.091 313 T CA 0.246 62.311 62.100 -0.059 0.000 1.128 313 T CB -0.057 68.782 68.868 -0.048 0.000 0.891 313 T HN 0.050 nan 8.240 nan 0.000 0.492 314 I N 1.805 122.329 120.570 -0.076 0.000 2.471 314 I HA 0.149 4.324 4.170 0.009 0.000 0.286 314 I C 1.157 177.135 176.117 -0.231 0.000 1.079 314 I CA -0.417 60.804 61.300 -0.130 0.000 1.398 314 I CB 0.876 38.856 38.000 -0.034 0.000 1.403 314 I HN 0.413 nan 8.210 nan 0.000 0.530 315 C N 3.317 122.319 119.300 -0.496 0.000 4.150 315 C HA 0.347 4.813 4.460 0.009 0.000 0.330 315 C C -0.342 174.094 174.990 -0.923 0.000 1.905 315 C CA -0.605 58.053 59.018 -0.599 0.000 1.724 315 C CB -1.205 26.203 27.740 -0.553 0.000 3.096 315 C HN 0.563 nan 8.230 nan 0.000 0.601 316 Y N 0.341 120.169 120.300 -0.787 0.000 2.524 316 Y HA 0.733 5.288 4.550 0.008 0.000 0.344 316 Y C -0.602 174.651 175.900 -1.079 0.000 1.012 316 Y CA -1.177 56.533 58.100 -0.650 0.000 1.068 316 Y CB 1.053 39.394 38.460 -0.199 0.000 1.249 316 Y HN 0.203 nan 8.280 nan 0.000 0.468 317 Y N 0.281 120.546 120.300 -0.058 0.000 2.396 317 Y HA 0.373 4.929 4.550 0.010 0.000 0.332 317 Y C -0.982 174.696 175.900 -0.370 0.000 1.034 317 Y CA -1.355 56.475 58.100 -0.451 0.000 1.057 317 Y CB 1.951 39.980 38.460 -0.717 0.000 1.220 317 Y HN 0.486 nan 8.280 nan 0.000 0.440 318 D N 2.783 123.050 120.400 -0.222 0.000 2.434 318 D HA 0.344 4.989 4.640 0.009 0.000 0.275 318 D C -1.263 175.194 176.300 0.262 0.000 1.172 318 D CA -0.245 53.756 54.000 0.001 0.000 0.916 318 D CB 0.103 40.934 40.800 0.052 0.000 1.041 318 D HN 0.301 nan 8.370 nan 0.000 0.501 319 F N 1.775 121.704 119.950 -0.035 0.000 2.879 319 F HA 0.200 4.732 4.527 0.009 0.000 0.354 319 F C 1.096 176.579 175.800 -0.528 0.000 1.291 319 F CA -0.869 56.908 58.000 -0.371 0.000 1.238 319 F CB 0.328 39.252 39.000 -0.127 0.000 1.005 319 F HN 0.292 nan 8.300 nan 0.000 0.508 320 D N -1.875 118.337 120.400 -0.312 0.000 2.324 320 D HA -0.094 4.551 4.640 0.009 0.000 0.212 320 D C 1.713 177.727 176.300 -0.477 0.000 0.984 320 D CA 1.118 54.906 54.000 -0.353 0.000 0.885 320 D CB -0.858 39.593 40.800 -0.583 0.000 0.996 320 D HN 0.252 nan 8.370 nan 0.000 0.505 321 T N -0.574 113.698 114.554 -0.471 0.000 2.778 321 T HA -0.102 4.253 4.350 0.009 0.000 0.269 321 T C -0.775 173.801 174.700 -0.206 0.000 1.050 321 T CA 1.067 62.988 62.100 -0.298 0.000 1.137 321 T CB -1.601 67.183 68.868 -0.140 0.000 0.860 321 T HN 0.101 nan 8.240 nan 0.000 0.468 322 P HA 0.034 nan 4.420 nan 0.000 0.218 322 P C 1.432 178.430 177.300 -0.504 0.000 1.148 322 P CA 0.775 63.444 63.100 -0.719 0.000 0.822 322 P CB -0.363 31.004 31.700 -0.555 0.000 0.784 323 L N -2.218 118.785 121.223 -0.367 0.000 2.549 323 L HA -0.023 4.322 4.340 0.009 0.000 0.229 323 L C 2.020 178.908 176.870 0.029 0.000 1.158 323 L CA 0.982 55.709 54.840 -0.188 0.000 0.842 323 L CB -0.755 41.263 42.059 -0.069 0.000 0.952 323 L HN 0.052 nan 8.230 nan 0.000 0.452 324 M N -1.583 118.070 119.600 0.089 0.000 2.428 324 M HA 0.129 4.615 4.480 0.009 0.000 0.239 324 M C -0.145 176.318 176.300 0.271 0.000 1.121 324 M CA -0.057 55.349 55.300 0.178 0.000 1.019 324 M CB 0.330 33.005 32.600 0.124 0.000 1.485 324 M HN -0.082 nan 8.290 nan 0.000 0.484 325 F N 1.560 121.490 119.950 -0.033 0.000 2.506 325 F HA 0.031 4.564 4.527 0.009 0.000 0.351 325 F C 1.624 177.415 175.800 -0.015 0.000 1.136 325 F CA -0.111 57.877 58.000 -0.020 0.000 1.298 325 F CB 0.242 39.230 39.000 -0.020 0.000 1.145 325 F HN 0.084 nan 8.300 nan 0.000 0.593 326 E N 1.108 121.375 120.200 0.112 0.000 2.150 326 E HA 0.090 4.445 4.350 0.009 0.000 0.193 326 E C -0.078 176.577 176.600 0.092 0.000 0.985 326 E CA 0.887 57.330 56.400 0.071 0.000 0.814 326 E CB 0.206 29.919 29.700 0.022 0.000 0.752 326 E HN 0.523 nan 8.360 nan 0.000 0.466 327 A N 1.111 124.013 122.820 0.137 0.000 2.437 327 A HA 0.222 4.548 4.320 0.009 0.000 0.293 327 A C -1.607 176.063 177.584 0.144 0.000 1.038 327 A CA -0.777 51.326 52.037 0.110 0.000 0.708 327 A CB 1.446 20.497 19.000 0.085 0.000 1.251 327 A HN -0.044 nan 8.150 nan 0.000 0.409 328 D N 3.849 124.280 120.400 0.053 0.000 2.365 328 D HA 0.409 5.055 4.640 0.009 0.000 0.237 328 D C -1.431 174.818 176.300 -0.086 0.000 1.190 328 D CA -1.497 52.493 54.000 -0.015 0.000 0.867 328 D CB 1.234 41.991 40.800 -0.073 0.000 1.050 328 D HN 0.264 nan 8.370 nan 0.000 0.491 329 P HA 0.088 nan 4.420 nan 0.000 0.262 329 P C -0.165 176.999 177.300 -0.226 0.000 1.304 329 P CA -0.180 62.676 63.100 -0.407 0.000 0.859 329 P CB 0.466 31.497 31.700 -1.115 0.000 1.310 330 V N 1.324 121.130 119.914 -0.181 0.000 2.509 330 V HA 0.297 4.422 4.120 0.009 0.000 0.284 330 V C 0.691 176.654 176.094 -0.219 0.000 1.047 330 V CA -0.640 61.498 62.300 -0.270 0.000 0.952 330 V CB 1.634 33.289 31.823 -0.280 0.000 0.988 330 V HN 0.014 nan 8.190 nan 0.000 0.469 331 R N 2.823 123.160 120.500 -0.271 0.000 2.338 331 R HA 0.610 4.956 4.340 0.009 0.000 0.317 331 R C 0.646 176.831 176.300 -0.192 0.000 0.968 331 R CA 0.776 56.765 56.100 -0.186 0.000 0.849 331 R CB 1.022 31.229 30.300 -0.155 0.000 1.128 331 R HN 1.073 nan 8.270 nan 0.000 0.448 332 G N 2.647 111.373 108.800 -0.124 0.000 2.509 332 G HA2 0.018 3.983 3.960 0.009 0.000 0.259 332 G HA3 0.018 3.983 3.960 0.009 0.000 0.259 332 G C 0.361 175.202 174.900 -0.098 0.000 1.169 332 G CA -0.349 44.692 45.100 -0.098 0.000 0.953 332 G HN 1.504 nan 8.290 nan 0.000 0.563 333 G N -1.022 107.728 108.800 -0.083 0.000 2.796 333 G HA2 0.245 4.211 3.960 0.009 0.000 0.226 333 G HA3 0.245 4.211 3.960 0.009 0.000 0.226 333 G C 0.551 175.414 174.900 -0.062 0.000 1.381 333 G CA 0.737 45.794 45.100 -0.070 0.000 0.867 333 G HN 2.439 nan 8.290 nan 0.000 0.552 334 I N -1.772 118.750 120.570 -0.079 0.000 2.813 334 I HA 0.542 4.717 4.170 0.009 0.000 0.287 334 I C 0.880 176.945 176.117 -0.088 0.000 1.196 334 I CA -0.455 60.768 61.300 -0.128 0.000 1.421 334 I CB 0.951 38.826 38.000 -0.208 0.000 1.365 334 I HN 1.207 nan 8.210 nan 0.000 0.591 335 V N 6.198 126.045 119.914 -0.112 0.000 2.540 335 V HA 0.466 4.591 4.120 0.009 0.000 0.302 335 V C -1.016 175.040 176.094 -0.064 0.000 1.035 335 V CA -0.576 61.715 62.300 -0.014 0.000 0.873 335 V CB 1.424 33.242 31.823 -0.008 0.000 0.992 335 V HN 0.663 nan 8.190 nan 0.000 0.428 336 Y N 5.072 125.351 120.300 -0.035 0.000 2.365 336 Y HA 0.497 5.052 4.550 0.009 0.000 0.340 336 Y C 0.901 176.774 175.900 -0.045 0.000 1.016 336 Y CA -0.045 58.043 58.100 -0.019 0.000 1.196 336 Y CB 1.111 39.583 38.460 0.020 0.000 1.167 336 Y HN 0.697 nan 8.280 nan 0.000 0.509 337 Q N 1.907 121.727 119.800 0.032 0.000 2.364 337 Q HA 0.318 4.663 4.340 0.009 0.000 0.204 337 Q C -0.621 175.343 176.000 -0.060 0.000 1.002 337 Q CA -1.277 54.514 55.803 -0.020 0.000 1.012 337 Q CB 0.976 29.684 28.738 -0.051 0.000 1.188 337 Q HN 0.585 nan 8.270 nan 0.000 0.522 338 Q N 0.194 119.940 119.800 -0.090 0.000 2.417 338 Q HA 0.223 4.569 4.340 0.009 0.000 0.241 338 Q C -0.508 175.396 176.000 -0.160 0.000 1.008 338 Q CA -0.171 55.545 55.803 -0.145 0.000 0.901 338 Q CB 0.637 29.306 28.738 -0.114 0.000 1.259 338 Q HN 0.561 nan 8.270 nan 0.000 0.489 339 R N -0.131 120.229 120.500 -0.233 0.000 3.922 339 R HA -0.219 4.127 4.340 0.009 0.000 0.447 339 R C 0.770 176.981 176.300 -0.149 0.000 1.035 339 R CA 0.507 56.499 56.100 -0.181 0.000 1.289 339 R CB -2.315 27.932 30.300 -0.089 0.000 1.906 339 R HN 1.245 nan 8.270 nan 0.000 0.540 340 G N 0.339 109.008 108.800 -0.217 0.000 2.136 340 G HA2 -0.308 3.658 3.960 0.009 0.000 0.242 340 G HA3 -0.308 3.658 3.960 0.009 0.000 0.242 340 G C 0.251 175.184 174.900 0.055 0.000 0.989 340 G CA 0.286 45.415 45.100 0.049 0.000 0.682 340 G HN 0.367 nan 8.290 nan 0.000 0.522 341 I N 1.433 121.978 120.570 -0.041 0.000 2.529 341 I HA 0.275 4.451 4.170 0.009 0.000 0.284 341 I C 0.711 176.744 176.117 -0.139 0.000 1.082 341 I CA -0.338 60.908 61.300 -0.091 0.000 1.406 341 I CB 0.649 38.593 38.000 -0.093 0.000 1.405 341 I HN -0.054 nan 8.210 nan 0.000 0.548 342 I N 5.813 126.259 120.570 -0.207 0.000 2.441 342 I HA 0.371 4.547 4.170 0.009 0.000 0.295 342 I C -0.013 175.964 176.117 -0.232 0.000 0.994 342 I CA -0.470 60.663 61.300 -0.277 0.000 1.144 342 I CB 1.556 39.382 38.000 -0.291 0.000 1.314 342 I HN 0.604 nan 8.210 nan 0.000 0.445 343 E N 4.113 124.186 120.200 -0.212 0.000 2.171 343 E HA 0.486 4.841 4.350 0.009 0.000 0.271 343 E C -1.211 175.276 176.600 -0.190 0.000 0.916 343 E CA -0.669 55.624 56.400 -0.178 0.000 0.774 343 E CB 2.867 32.492 29.700 -0.125 0.000 1.128 343 E HN 0.265 nan 8.360 nan 0.000 0.403 344 V N 5.103 124.887 119.914 -0.217 0.000 2.439 344 V HA 0.244 4.369 4.120 0.009 0.000 0.282 344 V C -2.134 173.885 176.094 -0.125 0.000 1.039 344 V CA -1.971 60.176 62.300 -0.255 0.000 0.913 344 V CB 1.152 32.717 31.823 -0.430 0.000 0.983 344 V HN 0.625 nan 8.190 nan 0.000 0.460 345 P HA 0.046 nan 4.420 nan 0.000 0.266 345 P C 0.248 177.659 177.300 0.185 0.000 1.193 345 P CA 0.273 63.409 63.100 0.061 0.000 0.770 345 P CB 0.823 32.587 31.700 0.106 0.000 0.836 346 E N -0.081 120.210 120.200 0.152 0.000 2.511 346 E HA 0.023 4.378 4.350 0.009 0.000 0.209 346 E C 0.239 176.904 176.600 0.109 0.000 0.986 346 E CA 0.016 56.528 56.400 0.186 0.000 0.974 346 E CB 0.126 29.906 29.700 0.134 0.000 1.030 346 E HN 0.573 nan 8.360 nan 0.000 0.490 347 T N -1.398 113.205 114.554 0.083 0.000 2.766 347 T HA 0.532 4.888 4.350 0.009 0.000 0.295 347 T C 0.676 175.393 174.700 0.029 0.000 1.024 347 T CA -0.407 61.719 62.100 0.042 0.000 1.018 347 T CB 1.349 70.233 68.868 0.027 0.000 1.002 347 T HN 0.114 nan 8.240 nan 0.000 0.532 348 A N 0.947 123.769 122.820 0.003 0.000 2.483 348 A HA 0.583 4.908 4.320 0.009 0.000 0.238 348 A C 1.366 178.934 177.584 -0.026 0.000 1.070 348 A CA 0.309 52.334 52.037 -0.019 0.000 0.770 348 A CB -1.309 17.682 19.000 -0.015 0.000 1.008 348 A HN 2.366 nan 8.150 nan 0.000 0.497 349 G N -0.358 108.401 108.800 -0.069 0.000 2.593 349 G HA2 -0.177 3.788 3.960 0.009 0.000 0.237 349 G HA3 -0.177 3.788 3.960 0.009 0.000 0.237 349 G C 0.810 175.633 174.900 -0.128 0.000 1.312 349 G CA 0.049 45.094 45.100 -0.091 0.000 0.896 349 G HN 1.444 nan 8.290 nan 0.000 0.574 350 L N 1.159 122.322 121.223 -0.100 0.000 2.079 350 L HA 0.099 4.445 4.340 0.009 0.000 0.210 350 L C 2.476 179.357 176.870 0.018 0.000 1.081 350 L CA 2.624 57.398 54.840 -0.110 0.000 0.752 350 L CB -0.921 41.125 42.059 -0.021 0.000 0.896 350 L HN 2.512 nan 8.230 nan 0.000 0.433 351 G N -0.588 108.224 108.800 0.020 0.000 2.147 351 G HA2 -0.170 3.795 3.960 0.009 0.000 0.244 351 G HA3 -0.170 3.795 3.960 0.009 0.000 0.244 351 G C 0.064 174.955 174.900 -0.015 0.000 1.005 351 G CA 0.380 45.506 45.100 0.044 0.000 0.713 351 G HN 0.889 nan 8.290 nan 0.000 0.515 352 A N -1.781 120.988 122.820 -0.085 0.000 2.606 352 A HA 1.107 5.433 4.320 0.009 0.000 0.293 352 A C 0.286 177.621 177.584 -0.416 0.000 1.082 352 A CA 0.217 52.126 52.037 -0.214 0.000 0.685 352 A CB 1.350 20.225 19.000 -0.207 0.000 1.284 352 A HN 2.033 nan 8.150 nan 0.000 0.408 353 G N -1.018 107.401 108.800 -0.635 0.000 2.634 353 G HA2 0.581 4.547 3.960 0.009 0.000 0.309 353 G HA3 0.581 4.547 3.960 0.009 0.000 0.309 353 G C -2.023 172.289 174.900 -0.980 0.000 1.299 353 G CA -0.454 43.966 45.100 -1.133 0.000 0.798 353 G HN 0.625 nan 8.290 nan 0.000 0.490 354 Y N 0.122 120.103 120.300 -0.531 0.000 2.387 354 Y HA 0.595 5.150 4.550 0.009 0.000 0.336 354 Y C 0.764 176.605 175.900 -0.099 0.000 1.067 354 Y CA -0.593 57.377 58.100 -0.217 0.000 1.114 354 Y CB 1.968 40.394 38.460 -0.057 0.000 1.208 354 Y HN 0.511 nan 8.280 nan 0.000 0.458 355 Q N 2.624 122.466 119.800 0.069 0.000 2.394 355 Q HA -0.049 4.297 4.340 0.009 0.000 0.303 355 Q C -0.450 175.632 176.000 0.137 0.000 1.117 355 Q CA 0.155 55.997 55.803 0.064 0.000 0.966 355 Q CB 0.396 29.159 28.738 0.042 0.000 1.275 355 Q HN 0.583 nan 8.270 nan 0.000 0.429 356 K N 1.695 122.152 120.400 0.096 0.000 2.451 356 K HA 0.043 4.368 4.320 0.009 0.000 0.280 356 K C -0.230 176.443 176.600 0.121 0.000 1.020 356 K CA 0.412 56.760 56.287 0.101 0.000 1.008 356 K CB 0.277 32.818 32.500 0.069 0.000 0.917 356 K HN 0.768 nan 8.250 nan 0.000 0.478 357 D N 0.197 120.667 120.400 0.116 0.000 2.931 357 D HA -0.365 4.280 4.640 0.009 0.000 0.228 357 D C 0.180 176.547 176.300 0.111 0.000 1.180 357 D CA 1.706 55.764 54.000 0.097 0.000 0.784 357 D CB -1.871 38.971 40.800 0.071 0.000 1.093 357 D HN 0.816 nan 8.370 nan 0.000 0.421 358 Y N 0.429 120.752 120.300 0.037 0.000 2.220 358 Y HA 0.091 4.647 4.550 0.009 0.000 0.291 358 Y C 1.983 177.879 175.900 -0.007 0.000 1.129 358 Y CA 1.558 59.673 58.100 0.024 0.000 1.161 358 Y CB -0.291 38.194 38.460 0.042 0.000 0.997 358 Y HN 0.207 nan 8.280 nan 0.000 0.522 359 L N 0.167 121.331 121.223 -0.099 0.000 2.083 359 L HA -0.218 4.128 4.340 0.009 0.000 0.209 359 L C 2.672 179.515 176.870 -0.044 0.000 1.083 359 L CA 1.673 56.366 54.840 -0.246 0.000 0.752 359 L CB -0.877 41.039 42.059 -0.239 0.000 0.899 359 L HN 0.404 nan 8.230 nan 0.000 0.433 360 S N -0.502 115.207 115.700 0.015 0.000 2.474 360 S HA -0.086 4.390 4.470 0.009 0.000 0.235 360 S C 1.860 176.458 174.600 -0.005 0.000 0.997 360 S CA 0.844 59.075 58.200 0.052 0.000 0.949 360 S CB -0.596 62.636 63.200 0.054 0.000 0.766 360 S HN 0.446 nan 8.310 nan 0.000 0.517 361 G N 0.518 109.269 108.800 -0.083 0.000 2.777 361 G HA2 0.328 4.293 3.960 0.009 0.000 0.211 361 G HA3 0.328 4.293 3.960 0.009 0.000 0.211 361 G C 0.217 175.039 174.900 -0.130 0.000 1.149 361 G CA -0.156 44.883 45.100 -0.102 0.000 0.785 361 G HN 0.359 nan 8.290 nan 0.000 0.536 362 L N 0.548 121.686 121.223 -0.141 0.000 2.399 362 L HA 0.320 4.666 4.340 0.009 0.000 0.266 362 L C 0.527 177.373 176.870 -0.040 0.000 1.114 362 L CA -1.184 53.589 54.840 -0.110 0.000 0.804 362 L CB 1.513 43.515 42.059 -0.095 0.000 1.146 362 L HN 0.196 nan 8.230 nan 0.000 0.451 363 E N 3.869 124.015 120.200 -0.091 0.000 2.415 363 E HA 0.147 4.503 4.350 0.009 0.000 0.260 363 E C -0.658 175.894 176.600 -0.081 0.000 1.016 363 E CA -0.081 56.247 56.400 -0.120 0.000 0.924 363 E CB 0.434 29.995 29.700 -0.231 0.000 0.961 363 E HN 0.554 nan 8.360 nan 0.000 0.459 364 K N 4.533 124.906 120.400 -0.044 0.000 2.480 364 K HA 0.571 4.896 4.320 0.009 0.000 0.258 364 K C -1.312 175.316 176.600 0.045 0.000 0.990 364 K CA -0.923 55.320 56.287 -0.073 0.000 0.857 364 K CB 1.644 33.901 32.500 -0.406 0.000 1.384 364 K HN 0.560 nan 8.250 nan 0.000 0.446 365 I N 0.192 120.750 120.570 -0.020 0.000 3.042 365 I HA 0.500 4.676 4.170 0.009 0.000 0.310 365 I C -1.731 174.278 176.117 -0.179 0.000 1.117 365 I CA -0.874 60.377 61.300 -0.082 0.000 1.003 365 I CB 2.327 40.253 38.000 -0.123 0.000 1.228 365 I HN 0.890 nan 8.210 nan 0.000 0.443 366 C N 7.294 126.517 119.300 -0.130 0.000 2.432 366 C HA 0.561 5.026 4.460 0.009 0.000 0.334 366 C C -0.998 173.944 174.990 -0.080 0.000 1.155 366 C CA -0.649 58.303 59.018 -0.110 0.000 1.335 366 C CB 0.243 27.926 27.740 -0.094 0.000 1.964 366 C HN 0.473 nan 8.230 nan 0.000 0.444 367 I N 6.487 127.020 120.570 -0.061 0.000 2.297 367 I HA 0.393 4.569 4.170 0.009 0.000 0.291 367 I C 0.496 176.600 176.117 -0.022 0.000 1.033 367 I CA 0.479 61.756 61.300 -0.038 0.000 1.253 367 I CB -0.391 37.595 38.000 -0.023 0.000 1.396 367 I HN 0.921 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.684 118.700 -0.027 0.000 1.763 368 N HA 0.000 4.746 4.740 0.009 0.000 0.220 368 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 368 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667