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 3q45_1_I 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 0.000 176.236 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.208 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.216 0.000 1.302 2 I N 3.637 124.166 120.570 -0.067 0.000 2.692 2 I HA 0.258 4.429 4.170 0.001 0.000 0.284 2 I C 0.455 176.555 176.117 -0.027 0.000 1.159 2 I CA -0.141 61.134 61.300 -0.043 0.000 1.423 2 I CB 0.466 38.449 38.000 -0.028 0.000 1.380 2 I HN 0.772 nan 8.210 nan 0.000 0.580 3 I N 5.542 126.103 120.570 -0.015 0.000 2.416 3 I HA 0.053 4.223 4.170 0.001 0.000 0.288 3 I C 1.413 177.541 176.117 0.019 0.000 1.051 3 I CA -0.031 61.275 61.300 0.010 0.000 1.375 3 I CB 1.129 39.140 38.000 0.018 0.000 1.407 3 I HN 0.730 nan 8.210 nan 0.000 0.516 4 T N 1.739 116.315 114.554 0.037 0.000 3.042 4 T HA 0.108 4.459 4.350 0.001 0.000 0.245 4 T C 0.375 175.085 174.700 0.017 0.000 1.029 4 T CA -0.023 62.090 62.100 0.022 0.000 1.120 4 T CB 0.281 69.161 68.868 0.019 0.000 0.917 4 T HN 0.706 nan 8.240 nan 0.000 0.467 5 Q N -0.050 119.779 119.800 0.048 0.000 2.472 5 Q HA 0.667 5.008 4.340 0.001 0.000 0.281 5 Q C -1.908 174.159 176.000 0.112 0.000 0.997 5 Q CA -1.245 54.578 55.803 0.033 0.000 0.828 5 Q CB 2.380 31.083 28.738 -0.058 0.000 1.443 5 Q HN 0.218 nan 8.270 nan 0.000 0.390 6 V N 0.240 120.200 119.914 0.076 0.000 2.656 6 V HA 0.641 4.762 4.120 0.001 0.000 0.307 6 V C -1.367 174.727 176.094 0.001 0.000 1.051 6 V CA -0.206 62.139 62.300 0.074 0.000 0.893 6 V CB 1.973 33.854 31.823 0.096 0.000 0.999 6 V HN 0.943 nan 8.190 nan 0.000 0.426 7 E N 4.770 124.961 120.200 -0.015 0.000 2.191 7 E HA 0.679 5.030 4.350 0.001 0.000 0.274 7 E C -1.338 175.104 176.600 -0.263 0.000 0.948 7 E CA -0.623 55.674 56.400 -0.171 0.000 0.802 7 E CB 2.293 31.909 29.700 -0.140 0.000 1.137 7 E HN 0.717 nan 8.360 nan 0.000 0.397 8 L N 2.963 123.936 121.223 -0.417 0.000 2.365 8 L HA 0.503 4.844 4.340 0.001 0.000 0.273 8 L C -1.295 175.429 176.870 -0.243 0.000 1.000 8 L CA -0.702 53.964 54.840 -0.291 0.000 0.819 8 L CB 0.963 42.769 42.059 -0.422 0.000 1.284 8 L HN 0.527 nan 8.230 nan 0.000 0.418 9 Y N 0.961 121.373 120.300 0.188 0.000 2.425 9 Y HA 0.421 4.972 4.550 0.001 0.000 0.344 9 Y C -0.331 175.658 175.900 0.149 0.000 0.969 9 Y CA -1.054 57.151 58.100 0.175 0.000 1.052 9 Y CB 1.806 40.253 38.460 -0.022 0.000 1.215 9 Y HN 0.328 nan 8.280 nan 0.000 0.451 10 K N 1.672 122.136 120.400 0.106 0.000 2.316 10 K HA 0.312 4.632 4.320 0.001 0.000 0.289 10 K C -0.188 176.393 176.600 -0.032 0.000 1.070 10 K CA -0.308 55.941 56.287 -0.063 0.000 0.928 10 K CB 1.046 33.347 32.500 -0.331 0.000 1.039 10 K HN 0.521 nan 8.250 nan 0.000 0.480 11 S N 5.152 120.861 115.700 0.014 0.000 2.328 11 S HA 0.300 4.771 4.470 0.001 0.000 0.204 11 S C -2.547 172.081 174.600 0.046 0.000 1.475 11 S CA -1.560 56.668 58.200 0.046 0.000 1.148 11 S CB 0.342 63.604 63.200 0.104 0.000 1.077 11 S HN 0.330 nan 8.310 nan 0.000 0.479 12 P HA 0.301 nan 4.420 nan 0.000 0.295 12 P C -0.547 176.748 177.300 -0.010 0.000 1.354 12 P CA -0.462 62.614 63.100 -0.041 0.000 0.814 12 P CB 1.371 32.993 31.700 -0.131 0.000 0.935 13 V N 3.920 123.799 119.914 -0.059 0.000 2.513 13 V HA 0.459 4.579 4.120 0.001 0.000 0.299 13 V C -0.107 175.925 176.094 -0.103 0.000 1.035 13 V CA -1.095 61.136 62.300 -0.116 0.000 0.889 13 V CB 1.714 33.360 31.823 -0.295 0.000 0.988 13 V HN 0.400 nan 8.190 nan 0.000 0.440 14 K N 5.471 125.882 120.400 0.019 0.000 2.270 14 K HA 0.488 4.809 4.320 0.001 0.000 0.276 14 K C -0.680 175.815 176.600 -0.175 0.000 1.023 14 K CA -0.535 55.699 56.287 -0.089 0.000 0.955 14 K CB 0.791 33.261 32.500 -0.050 0.000 0.975 14 K HN 0.821 nan 8.250 nan 0.000 0.471 15 L N 4.655 125.759 121.223 -0.199 0.000 2.375 15 L HA 0.171 4.512 4.340 0.001 0.000 0.271 15 L C 1.368 178.220 176.870 -0.030 0.000 1.107 15 L CA -0.454 54.343 54.840 -0.071 0.000 0.806 15 L CB 1.104 43.151 42.059 -0.019 0.000 1.146 15 L HN 0.769 nan 8.230 nan 0.000 0.447 16 K N 0.786 121.206 120.400 0.034 0.000 1.978 16 K HA -0.074 4.247 4.320 0.001 0.000 0.214 16 K C 0.148 176.769 176.600 0.035 0.000 1.049 16 K CA 1.164 57.474 56.287 0.038 0.000 0.939 16 K CB 0.064 32.603 32.500 0.065 0.000 0.721 16 K HN 0.491 nan 8.250 nan 0.000 0.441 17 E N 0.977 121.216 120.200 0.065 0.000 2.202 17 E HA 0.247 4.598 4.350 0.001 0.000 0.272 17 E C -2.456 174.196 176.600 0.087 0.000 0.951 17 E CA -2.564 53.878 56.400 0.070 0.000 0.813 17 E CB 1.027 30.783 29.700 0.092 0.000 1.151 17 E HN 0.061 nan 8.360 nan 0.000 0.398 18 P HA 0.027 nan 4.420 nan 0.000 0.266 18 P C -0.528 176.874 177.300 0.170 0.000 1.195 18 P CA 0.020 63.175 63.100 0.090 0.000 0.768 18 P CB 0.213 31.941 31.700 0.047 0.000 0.838 19 F N 3.765 123.741 119.950 0.043 0.000 2.405 19 F HA 0.367 4.895 4.527 0.001 0.000 0.355 19 F C 0.141 175.988 175.800 0.079 0.000 1.121 19 F CA -0.506 57.534 58.000 0.067 0.000 1.112 19 F CB 1.039 40.099 39.000 0.099 0.000 1.126 19 F HN 0.112 nan 8.300 nan 0.000 0.481 20 K N 8.599 128.709 120.400 -0.483 0.000 2.413 20 K HA 0.560 4.880 4.320 0.001 0.000 0.257 20 K C -0.844 175.483 176.600 -0.455 0.000 0.946 20 K CA -0.655 55.436 56.287 -0.326 0.000 0.823 20 K CB 2.033 34.440 32.500 -0.156 0.000 1.109 20 K HN 0.701 nan 8.250 nan 0.000 0.427 21 I N -1.827 118.573 120.570 -0.284 0.000 3.206 21 I HA 0.369 4.540 4.170 0.001 0.000 0.313 21 I C 1.354 177.415 176.117 -0.094 0.000 1.103 21 I CA -0.863 60.313 61.300 -0.205 0.000 0.985 21 I CB 1.993 39.901 38.000 -0.153 0.000 1.240 21 I HN 0.536 nan 8.210 nan 0.000 0.464 22 S N 1.472 117.114 115.700 -0.096 0.000 2.440 22 S HA -0.079 4.392 4.470 0.001 0.000 0.238 22 S C 1.480 176.066 174.600 -0.022 0.000 1.010 22 S CA 1.001 59.157 58.200 -0.073 0.000 0.972 22 S CB -0.632 62.491 63.200 -0.128 0.000 0.774 22 S HN 0.709 nan 8.310 nan 0.000 0.501 23 L N 0.677 121.911 121.223 0.020 0.000 2.341 23 L HA 0.376 4.716 4.340 0.001 0.000 0.214 23 L C 1.392 178.307 176.870 0.076 0.000 1.115 23 L CA 0.449 55.333 54.840 0.074 0.000 0.820 23 L CB -0.169 41.988 42.059 0.164 0.000 0.944 23 L HN 0.654 nan 8.230 nan 0.000 0.452 24 G N -0.605 108.234 108.800 0.066 0.000 2.324 24 G HA2 0.284 4.245 3.960 0.001 0.000 0.293 24 G HA3 0.284 4.245 3.960 0.001 0.000 0.293 24 G C -1.742 173.183 174.900 0.041 0.000 1.297 24 G CA -0.778 44.348 45.100 0.044 0.000 0.853 24 G HN -0.142 nan 8.290 nan 0.000 0.535 25 I N 0.145 120.733 120.570 0.031 0.000 2.509 25 I HA 0.564 4.735 4.170 0.001 0.000 0.293 25 I C -0.714 175.445 176.117 0.071 0.000 1.020 25 I CA -0.793 60.531 61.300 0.041 0.000 1.088 25 I CB 1.990 40.002 38.000 0.021 0.000 1.267 25 I HN 0.281 nan 8.210 nan 0.000 0.430 26 L N 4.651 125.959 121.223 0.143 0.000 2.365 26 L HA 0.454 4.795 4.340 0.001 0.000 0.273 26 L C 0.946 177.883 176.870 0.112 0.000 1.000 26 L CA -0.247 54.684 54.840 0.151 0.000 0.819 26 L CB 2.027 44.247 42.059 0.268 0.000 1.284 26 L HN 0.706 nan 8.230 nan 0.000 0.418 27 T N -3.284 111.292 114.554 0.036 0.000 3.023 27 T HA 0.241 4.592 4.350 0.001 0.000 0.249 27 T C 0.613 175.104 174.700 -0.348 0.000 1.050 27 T CA 0.320 62.342 62.100 -0.130 0.000 1.088 27 T CB 0.015 68.784 68.868 -0.164 0.000 0.946 27 T HN 0.398 nan 8.240 nan 0.000 0.480 28 H N 0.368 119.441 119.070 0.005 0.000 2.821 28 H HA 0.686 5.242 4.556 0.001 0.000 0.373 28 H C -1.020 174.283 175.328 -0.041 0.000 1.165 28 H CA -0.930 55.089 56.048 -0.048 0.000 1.154 28 H CB 2.083 31.812 29.762 -0.054 0.000 1.765 28 H HN 0.305 nan 8.280 nan 0.000 0.549 29 A N 2.690 125.509 122.820 -0.002 0.000 2.316 29 A HA 0.176 4.496 4.320 0.001 0.000 0.311 29 A C -0.033 177.568 177.584 0.028 0.000 1.339 29 A CA -0.716 51.328 52.037 0.013 0.000 0.960 29 A CB -0.351 18.590 19.000 -0.098 0.000 1.152 29 A HN 0.566 nan 8.150 nan 0.000 0.547 30 N N 3.463 122.201 118.700 0.063 0.000 2.767 30 N HA 0.130 4.870 4.740 0.001 0.000 0.238 30 N C -0.807 174.734 175.510 0.051 0.000 1.083 30 N CA -0.114 52.952 53.050 0.026 0.000 0.964 30 N CB 0.668 39.149 38.487 -0.009 0.000 1.252 30 N HN 0.579 nan 8.380 nan 0.000 0.512 31 N N 0.085 118.830 118.700 0.074 0.000 2.482 31 N HA 0.398 5.138 4.740 0.001 0.000 0.279 31 N C -0.256 175.310 175.510 0.094 0.000 1.182 31 N CA -0.404 52.709 53.050 0.105 0.000 0.969 31 N CB 1.555 40.142 38.487 0.166 0.000 1.201 31 N HN -0.026 nan 8.380 nan 0.000 0.523 32 V N 1.401 121.379 119.914 0.107 0.000 2.540 32 V HA 0.472 4.593 4.120 0.001 0.000 0.302 32 V C 0.030 176.204 176.094 0.132 0.000 1.035 32 V CA -0.683 61.700 62.300 0.139 0.000 0.873 32 V CB 1.353 33.267 31.823 0.152 0.000 0.992 32 V HN 0.460 nan 8.190 nan 0.000 0.428 33 I N 4.577 125.243 120.570 0.160 0.000 2.437 33 I HA 0.564 4.735 4.170 0.001 0.000 0.298 33 I C -0.659 175.558 176.117 0.166 0.000 0.984 33 I CA -0.828 60.562 61.300 0.150 0.000 1.214 33 I CB 2.015 40.012 38.000 -0.006 0.000 1.365 33 I HN 0.245 nan 8.210 nan 0.000 0.469 34 V N 6.398 126.348 119.914 0.060 0.000 2.540 34 V HA 0.495 4.616 4.120 0.001 0.000 0.302 34 V C -0.205 175.830 176.094 -0.099 0.000 1.035 34 V CA -0.718 61.493 62.300 -0.147 0.000 0.873 34 V CB 1.967 33.454 31.823 -0.561 0.000 0.992 34 V HN 0.652 nan 8.190 nan 0.000 0.428 35 R N 4.700 125.133 120.500 -0.112 0.000 2.451 35 R HA 0.607 4.948 4.340 0.001 0.000 0.307 35 R C -1.229 174.931 176.300 -0.234 0.000 0.965 35 R CA -0.534 55.410 56.100 -0.260 0.000 0.865 35 R CB 2.130 32.320 30.300 -0.183 0.000 1.174 35 R HN 0.611 nan 8.270 nan 0.000 0.455 36 I N 3.263 123.661 120.570 -0.286 0.000 2.353 36 I HA 0.254 4.425 4.170 0.001 0.000 0.293 36 I C -0.153 175.823 176.117 -0.236 0.000 0.992 36 I CA -0.688 60.520 61.300 -0.154 0.000 1.268 36 I CB 1.133 39.080 38.000 -0.089 0.000 1.387 36 I HN 0.415 nan 8.210 nan 0.000 0.478 37 H N 2.641 121.680 119.070 -0.051 0.000 2.457 37 H HA 0.433 4.989 4.556 0.001 0.000 0.335 37 H C 0.096 175.418 175.328 -0.010 0.000 1.115 37 H CA -0.412 55.620 56.048 -0.026 0.000 1.219 37 H CB 1.625 31.375 29.762 -0.020 0.000 1.471 37 H HN 0.599 nan 8.280 nan 0.000 0.491 38 T N -1.004 113.618 114.554 0.113 0.000 2.948 38 T HA 0.542 4.893 4.350 0.001 0.000 0.285 38 T C 1.421 176.163 174.700 0.070 0.000 1.019 38 T CA -0.402 61.733 62.100 0.059 0.000 1.013 38 T CB 1.622 70.490 68.868 -0.000 0.000 1.117 38 T HN 0.601 nan 8.240 nan 0.000 0.533 39 A N 1.270 124.107 122.820 0.030 0.000 1.933 39 A HA -0.036 4.285 4.320 0.001 0.000 0.218 39 A C 2.432 180.043 177.584 0.045 0.000 1.175 39 A CA 1.993 54.047 52.037 0.028 0.000 0.628 39 A CB -1.472 17.531 19.000 0.006 0.000 0.814 39 A HN 1.221 nan 8.150 nan 0.000 0.444 40 S N -1.619 114.106 115.700 0.042 0.000 2.595 40 S HA 0.306 4.777 4.470 0.001 0.000 0.235 40 S C 1.429 176.142 174.600 0.188 0.000 0.974 40 S CA 1.092 59.343 58.200 0.085 0.000 0.942 40 S CB -0.582 62.630 63.200 0.019 0.000 0.766 40 S HN 1.977 nan 8.310 nan 0.000 0.536 41 G N 0.722 109.625 108.800 0.171 0.000 2.141 41 G HA2 -0.224 3.736 3.960 0.001 0.000 0.242 41 G HA3 -0.224 3.736 3.960 0.001 0.000 0.242 41 G C -0.057 174.952 174.900 0.183 0.000 0.982 41 G CA 0.073 45.275 45.100 0.170 0.000 0.662 41 G HN 0.709 nan 8.290 nan 0.000 0.527 42 H N -0.580 118.500 119.070 0.017 0.000 2.629 42 H HA 0.529 5.085 4.556 0.001 0.000 0.357 42 H C 0.319 175.596 175.328 -0.084 0.000 1.121 42 H CA 0.238 56.275 56.048 -0.018 0.000 1.406 42 H CB 1.158 30.909 29.762 -0.019 0.000 1.456 42 H HN 0.190 nan 8.280 nan 0.000 0.579 43 I N 1.362 121.900 120.570 -0.052 0.000 2.466 43 I HA 0.264 4.434 4.170 0.001 0.000 0.289 43 I C 0.372 176.366 176.117 -0.204 0.000 1.026 43 I CA -0.575 60.568 61.300 -0.263 0.000 1.078 43 I CB 2.134 39.905 38.000 -0.380 0.000 1.249 43 I HN 0.566 nan 8.210 nan 0.000 0.429 44 G N 5.101 113.743 108.800 -0.262 0.000 2.379 44 G HA2 0.609 4.569 3.960 0.001 0.000 0.327 44 G HA3 0.609 4.569 3.960 0.001 0.000 0.327 44 G C -1.562 173.188 174.900 -0.251 0.000 1.145 44 G CA -0.253 44.758 45.100 -0.148 0.000 0.905 44 G HN 0.387 nan 8.290 nan 0.000 0.466 45 Y N 0.437 120.720 120.300 -0.028 0.000 2.360 45 Y HA 0.628 5.179 4.550 0.001 0.000 0.337 45 Y C 0.843 176.750 175.900 0.011 0.000 1.039 45 Y CA -0.190 57.919 58.100 0.014 0.000 1.109 45 Y CB 2.663 41.154 38.460 0.051 0.000 1.201 45 Y HN 0.724 nan 8.280 nan 0.000 0.458 46 G N 1.884 110.781 108.800 0.161 0.000 2.620 46 G HA2 0.573 4.534 3.960 0.001 0.000 0.301 46 G HA3 0.573 4.534 3.960 0.001 0.000 0.301 46 G C -1.955 173.026 174.900 0.134 0.000 1.347 46 G CA -0.686 44.469 45.100 0.093 0.000 0.971 46 G HN 0.532 nan 8.290 nan 0.000 0.488 47 E N -0.800 119.473 120.200 0.123 0.000 2.369 47 E HA 0.668 5.018 4.350 0.001 0.000 0.270 47 E C -0.815 175.833 176.600 0.079 0.000 0.909 47 E CA -0.895 55.592 56.400 0.145 0.000 0.775 47 E CB 2.464 32.298 29.700 0.224 0.000 1.270 47 E HN 0.889 nan 8.360 nan 0.000 0.445 48 C N 0.518 119.863 119.300 0.076 0.000 3.086 48 C HA 0.777 5.238 4.460 0.001 0.000 0.311 48 C C -0.714 174.301 174.990 0.043 0.000 1.260 48 C CA -0.757 58.277 59.018 0.027 0.000 1.426 48 C CB 1.145 28.876 27.740 -0.016 0.000 1.826 48 C HN 0.506 nan 8.230 nan 0.000 0.474 49 S N 2.754 118.466 115.700 0.020 0.000 2.252 49 S HA 0.579 5.049 4.470 0.001 0.000 0.187 49 S C -2.748 171.861 174.600 0.016 0.000 1.587 49 S CA -0.630 57.627 58.200 0.094 0.000 1.215 49 S CB -0.089 63.252 63.200 0.236 0.000 1.085 49 S HN 0.745 nan 8.310 nan 0.000 0.466 50 P HA 0.108 nan 4.420 nan 0.000 0.262 50 P C -1.091 176.289 177.300 0.135 0.000 1.182 50 P CA 0.219 63.274 63.100 -0.075 0.000 0.761 50 P CB 0.006 31.678 31.700 -0.047 0.000 0.795 51 F N 3.921 123.952 119.950 0.136 0.000 2.430 51 F HA 0.327 4.855 4.527 0.001 0.000 0.362 51 F C 1.271 177.095 175.800 0.039 0.000 1.103 51 F CA -0.567 57.465 58.000 0.054 0.000 1.045 51 F CB 0.897 39.829 39.000 -0.113 0.000 1.276 51 F HN 0.246 nan 8.300 nan 0.000 0.444 52 M N 1.566 121.095 119.600 -0.117 0.000 2.106 52 M HA -0.174 4.307 4.480 0.001 0.000 0.259 52 M C 2.005 178.333 176.300 0.047 0.000 1.068 52 M CA 2.390 57.673 55.300 -0.028 0.000 1.100 52 M CB -0.332 32.217 32.600 -0.085 0.000 1.351 52 M HN 0.684 nan 8.290 nan 0.000 0.404 53 T N -2.175 112.418 114.554 0.065 0.000 3.160 53 T HA 0.142 4.493 4.350 0.001 0.000 0.257 53 T C 1.309 176.137 174.700 0.213 0.000 1.147 53 T CA 0.456 62.645 62.100 0.148 0.000 1.064 53 T CB -0.267 68.696 68.868 0.158 0.000 0.949 53 T HN 0.397 nan 8.240 nan 0.000 0.526 54 I N -1.117 119.600 120.570 0.245 0.000 4.046 54 I HA 0.201 4.372 4.170 0.001 0.000 0.285 54 I C 2.069 178.167 176.117 -0.032 0.000 1.183 54 I CA -0.124 61.233 61.300 0.094 0.000 1.337 54 I CB 0.090 38.133 38.000 0.071 0.000 1.478 54 I HN 0.149 nan 8.210 nan 0.000 0.452 55 H N 1.293 120.389 119.070 0.044 0.000 2.436 55 H HA 0.115 4.672 4.556 0.001 0.000 0.294 55 H C 1.484 176.812 175.328 0.000 0.000 1.048 55 H CA 1.070 57.098 56.048 -0.034 0.000 1.353 55 H CB 0.088 29.774 29.762 -0.126 0.000 1.414 55 H HN 0.461 nan 8.280 nan 0.000 0.536 56 G N 0.651 109.530 108.800 0.132 0.000 2.198 56 G HA2 -0.294 3.667 3.960 0.001 0.000 0.260 56 G HA3 -0.294 3.667 3.960 0.001 0.000 0.260 56 G C -0.312 174.630 174.900 0.071 0.000 1.025 56 G CA 0.529 45.680 45.100 0.086 0.000 0.769 56 G HN 0.500 nan 8.290 nan 0.000 0.507 57 E N -0.681 119.566 120.200 0.078 0.000 2.369 57 E HA 0.713 5.064 4.350 0.001 0.000 0.270 57 E C 0.008 176.617 176.600 0.016 0.000 0.909 57 E CA -0.331 56.088 56.400 0.030 0.000 0.775 57 E CB 2.016 31.708 29.700 -0.013 0.000 1.270 57 E HN 0.493 nan 8.360 nan 0.000 0.445 58 S N 0.473 116.174 115.700 0.001 0.000 2.709 58 S HA 0.331 4.802 4.470 0.001 0.000 0.302 58 S C 0.808 175.407 174.600 -0.003 0.000 1.127 58 S CA -0.797 57.398 58.200 -0.009 0.000 0.905 58 S CB 1.336 64.527 63.200 -0.015 0.000 1.151 58 S HN 0.759 nan 8.310 nan 0.000 0.510 59 M N 0.761 120.357 119.600 -0.006 0.000 2.106 59 M HA -0.167 4.314 4.480 0.001 0.000 0.259 59 M C 0.928 177.243 176.300 0.025 0.000 1.068 59 M CA 2.175 57.480 55.300 0.008 0.000 1.100 59 M CB -0.627 31.960 32.600 -0.022 0.000 1.351 59 M HN 0.768 nan 8.290 nan 0.000 0.404 60 D N -0.080 120.318 120.400 -0.004 0.000 2.097 60 D HA -0.157 4.483 4.640 0.001 0.000 0.195 60 D C 2.047 178.379 176.300 0.053 0.000 0.989 60 D CA 2.321 56.326 54.000 0.008 0.000 0.827 60 D CB -0.654 40.135 40.800 -0.018 0.000 0.966 60 D HN 0.568 nan 8.370 nan 0.000 0.456 61 T N -0.734 113.836 114.554 0.028 0.000 2.777 61 T HA 0.005 4.356 4.350 0.001 0.000 0.266 61 T C 2.149 176.852 174.700 0.006 0.000 1.040 61 T CA 1.548 63.658 62.100 0.017 0.000 1.141 61 T CB -0.388 68.489 68.868 0.015 0.000 0.868 61 T HN 0.082 nan 8.240 nan 0.000 0.444 62 A N 0.959 123.795 122.820 0.027 0.000 1.908 62 A HA 0.039 4.360 4.320 0.001 0.000 0.218 62 A C 2.064 179.678 177.584 0.050 0.000 1.181 62 A CA 1.557 53.611 52.037 0.028 0.000 0.627 62 A CB -1.305 17.717 19.000 0.037 0.000 0.818 62 A HN 0.524 nan 8.150 nan 0.000 0.445 63 F N 0.688 120.601 119.950 -0.063 0.000 2.216 63 F HA -0.143 4.384 4.527 0.001 0.000 0.300 63 F C 1.947 177.670 175.800 -0.129 0.000 1.085 63 F CA 1.409 59.366 58.000 -0.072 0.000 1.326 63 F CB 0.032 38.992 39.000 -0.066 0.000 1.027 63 F HN 0.187 nan 8.300 nan 0.000 0.497 64 I N -1.477 119.037 120.570 -0.093 0.000 2.270 64 I HA -0.162 4.008 4.170 0.001 0.000 0.239 64 I C 2.288 177.985 176.117 -0.699 0.000 1.080 64 I CA 0.863 61.968 61.300 -0.325 0.000 1.383 64 I CB -1.252 36.615 38.000 -0.220 0.000 1.097 64 I HN -0.138 nan 8.210 nan 0.000 0.420 65 V N 2.017 121.600 119.914 -0.552 0.000 2.324 65 V HA -0.233 3.888 4.120 0.001 0.000 0.250 65 V C 2.764 178.639 176.094 -0.365 0.000 1.060 65 V CA 2.221 64.196 62.300 -0.542 0.000 1.042 65 V CB -1.650 30.088 31.823 -0.142 0.000 0.650 65 V HN 0.588 nan 8.190 nan 0.000 0.450 66 G N -0.958 107.716 108.800 -0.210 0.000 2.475 66 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 66 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 66 G C 1.487 176.330 174.900 -0.095 0.000 1.125 66 G CA 0.960 46.048 45.100 -0.019 0.000 0.755 66 G HN 0.592 nan 8.290 nan 0.000 0.565 67 Q N -0.808 118.831 119.800 -0.268 0.000 2.083 67 Q HA -0.084 4.257 4.340 0.001 0.000 0.198 67 Q C 2.357 178.320 176.000 -0.062 0.000 0.969 67 Q CA 1.088 56.774 55.803 -0.196 0.000 0.838 67 Q CB -0.271 28.310 28.738 -0.262 0.000 0.900 67 Q HN 0.548 nan 8.270 nan 0.000 0.436 68 Y N 1.075 121.309 120.300 -0.110 0.000 2.102 68 Y HA -0.256 4.295 4.550 0.001 0.000 0.280 68 Y C 2.100 177.903 175.900 -0.162 0.000 1.178 68 Y CA 0.832 58.865 58.100 -0.111 0.000 1.146 68 Y CB -0.907 37.496 38.460 -0.095 0.000 0.968 68 Y HN 0.098 nan 8.280 nan 0.000 0.504 69 L N -0.953 120.201 121.223 -0.115 0.000 2.027 69 L HA -0.170 4.171 4.340 0.001 0.000 0.206 69 L C 2.734 179.389 176.870 -0.359 0.000 1.074 69 L CA 1.042 55.660 54.840 -0.372 0.000 0.745 69 L CB -1.045 40.521 42.059 -0.822 0.000 0.898 69 L HN 0.187 nan 8.230 nan 0.000 0.433 70 A N 0.486 123.158 122.820 -0.248 0.000 1.873 70 A HA -0.330 3.991 4.320 0.001 0.000 0.218 70 A C 2.299 179.882 177.584 -0.002 0.000 1.193 70 A CA 2.418 54.475 52.037 0.034 0.000 0.629 70 A CB -0.613 18.480 19.000 0.154 0.000 0.826 70 A HN 0.262 nan 8.150 nan 0.000 0.447 71 K N -0.848 119.545 120.400 -0.013 0.000 2.052 71 K HA -0.175 4.145 4.320 0.001 0.000 0.215 71 K C 1.902 178.490 176.600 -0.020 0.000 1.053 71 K CA 1.977 58.260 56.287 -0.007 0.000 0.934 71 K CB -0.770 31.735 32.500 0.009 0.000 0.717 71 K HN 0.438 nan 8.250 nan 0.000 0.450 72 G N -0.282 108.494 108.800 -0.041 0.000 2.443 72 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 72 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 72 G C 1.352 176.227 174.900 -0.040 0.000 1.131 72 G CA 0.592 45.664 45.100 -0.046 0.000 0.775 72 G HN 0.242 nan 8.290 nan 0.000 0.547 73 L N 0.690 121.890 121.223 -0.039 0.000 2.307 73 L HA 0.192 4.532 4.340 0.001 0.000 0.211 73 L C 0.617 177.491 176.870 0.007 0.000 1.099 73 L CA -0.306 54.528 54.840 -0.011 0.000 0.816 73 L CB -0.136 41.937 42.059 0.022 0.000 0.952 73 L HN 0.048 nan 8.230 nan 0.000 0.455 74 I N 1.477 122.053 120.570 0.010 0.000 2.828 74 I HA -0.041 4.130 4.170 0.001 0.000 0.292 74 I C 1.422 177.537 176.117 -0.003 0.000 1.206 74 I CA 1.354 62.660 61.300 0.009 0.000 1.420 74 I CB -0.491 37.512 38.000 0.006 0.000 1.368 74 I HN 0.422 nan 8.210 nan 0.000 0.556 75 G N 4.495 113.293 108.800 -0.004 0.000 2.213 75 G HA2 -0.219 3.742 3.960 0.001 0.000 0.226 75 G HA3 -0.219 3.742 3.960 0.001 0.000 0.226 75 G C 0.364 175.254 174.900 -0.017 0.000 0.992 75 G CA 0.171 45.264 45.100 -0.011 0.000 0.632 75 G HN 0.827 nan 8.290 nan 0.000 0.511 76 T N -1.275 113.269 114.554 -0.016 0.000 2.881 76 T HA 0.665 5.015 4.350 0.001 0.000 0.278 76 T C 0.452 175.131 174.700 -0.035 0.000 0.982 76 T CA 0.516 62.601 62.100 -0.024 0.000 0.989 76 T CB 1.895 70.749 68.868 -0.022 0.000 1.058 76 T HN 1.010 nan 8.240 nan 0.000 0.529 77 S N -0.050 115.621 115.700 -0.047 0.000 2.439 77 S HA 0.169 4.640 4.470 0.001 0.000 0.282 77 S C 1.551 176.104 174.600 -0.080 0.000 1.170 77 S CA -0.740 57.417 58.200 -0.071 0.000 1.054 77 S CB -0.826 62.327 63.200 -0.079 0.000 0.956 77 S HN 0.970 nan 8.310 nan 0.000 0.490 78 C N 5.427 124.671 119.300 -0.093 0.000 2.485 78 C HA 0.202 4.663 4.460 0.001 0.000 0.283 78 C C 1.729 176.638 174.990 -0.134 0.000 1.478 78 C CA -0.161 58.801 59.018 -0.094 0.000 1.741 78 C CB -1.958 25.728 27.740 -0.091 0.000 1.675 78 C HN 0.859 nan 8.230 nan 0.000 0.573 79 L N 0.275 121.408 121.223 -0.151 0.000 2.416 79 L HA 0.139 4.480 4.340 0.001 0.000 0.216 79 L C 0.721 177.527 176.870 -0.107 0.000 1.098 79 L CA 0.589 55.336 54.840 -0.155 0.000 0.840 79 L CB -0.418 41.522 42.059 -0.197 0.000 0.981 79 L HN 0.186 nan 8.230 nan 0.000 0.462 80 D N 1.351 121.698 120.400 -0.088 0.000 2.767 80 D HA 0.076 4.717 4.640 0.001 0.000 0.231 80 D C 1.573 177.832 176.300 -0.068 0.000 1.105 80 D CA 0.253 54.215 54.000 -0.063 0.000 1.024 80 D CB 0.200 40.971 40.800 -0.048 0.000 1.123 80 D HN 0.258 nan 8.370 nan 0.000 0.470 81 I N -0.210 120.298 120.570 -0.104 0.000 2.163 81 I HA -0.297 3.874 4.170 0.001 0.000 0.243 81 I C 2.252 178.338 176.117 -0.052 0.000 1.085 81 I CA 0.867 62.089 61.300 -0.130 0.000 1.347 81 I CB -0.137 37.675 38.000 -0.313 0.000 1.044 81 I HN 0.109 nan 8.210 nan 0.000 0.408 82 V N 0.384 120.280 119.914 -0.030 0.000 2.261 82 V HA -0.313 3.808 4.120 0.001 0.000 0.246 82 V C 2.710 178.805 176.094 0.001 0.000 1.047 82 V CA 2.286 64.588 62.300 0.003 0.000 1.015 82 V CB -0.666 31.163 31.823 0.010 0.000 0.642 82 V HN 0.529 nan 8.190 nan 0.000 0.446 83 S N 0.644 116.338 115.700 -0.010 0.000 2.374 83 S HA -0.278 4.193 4.470 0.001 0.000 0.227 83 S C 1.869 176.463 174.600 -0.011 0.000 1.037 83 S CA 2.248 60.442 58.200 -0.010 0.000 1.024 83 S CB -0.511 62.679 63.200 -0.017 0.000 0.861 83 S HN 0.656 nan 8.310 nan 0.000 0.456 84 N N 0.960 119.650 118.700 -0.016 0.000 2.270 84 N HA 0.085 4.826 4.740 0.001 0.000 0.181 84 N C 1.928 177.433 175.510 -0.008 0.000 1.016 84 N CA 1.284 54.325 53.050 -0.016 0.000 0.870 84 N CB -0.709 37.769 38.487 -0.014 0.000 0.979 84 N HN 0.437 nan 8.380 nan 0.000 0.431 85 S N 0.873 116.578 115.700 0.007 0.000 2.383 85 S HA -0.009 4.462 4.470 0.001 0.000 0.227 85 S C 1.961 176.570 174.600 0.015 0.000 1.026 85 S CA 0.502 58.715 58.200 0.022 0.000 0.981 85 S CB -0.129 63.099 63.200 0.048 0.000 0.818 85 S HN 0.140 nan 8.310 nan 0.000 0.472 86 L N 1.068 122.300 121.223 0.015 0.000 2.056 86 L HA -0.032 4.308 4.340 0.001 0.000 0.207 86 L C 2.193 179.065 176.870 0.003 0.000 1.078 86 L CA 0.943 55.794 54.840 0.017 0.000 0.749 86 L CB -0.626 41.444 42.059 0.018 0.000 0.901 86 L HN 0.264 nan 8.230 nan 0.000 0.433 87 L N -0.827 120.390 121.223 -0.010 0.000 2.012 87 L HA -0.257 4.084 4.340 0.001 0.000 0.210 87 L C 2.372 179.220 176.870 -0.036 0.000 1.073 87 L CA 1.941 56.768 54.840 -0.023 0.000 0.748 87 L CB -0.544 41.497 42.059 -0.030 0.000 0.891 87 L HN 0.260 nan 8.230 nan 0.000 0.431 88 M N -1.005 118.565 119.600 -0.050 0.000 2.080 88 M HA -0.217 4.263 4.480 0.001 0.000 0.260 88 M C 1.898 178.176 176.300 -0.036 0.000 1.068 88 M CA 1.950 57.205 55.300 -0.075 0.000 1.109 88 M CB -0.839 31.699 32.600 -0.104 0.000 1.342 88 M HN 0.220 nan 8.290 nan 0.000 0.405 89 D N 0.793 121.188 120.400 -0.009 0.000 2.149 89 D HA -0.118 4.523 4.640 0.001 0.000 0.198 89 D C 1.932 178.252 176.300 0.033 0.000 0.990 89 D CA 1.684 55.696 54.000 0.020 0.000 0.839 89 D CB -0.205 40.619 40.800 0.040 0.000 0.948 89 D HN 0.376 nan 8.370 nan 0.000 0.460 90 A N 0.101 122.930 122.820 0.015 0.000 2.067 90 A HA -0.061 4.260 4.320 0.001 0.000 0.219 90 A C 2.285 179.867 177.584 -0.003 0.000 1.158 90 A CA 0.562 52.605 52.037 0.010 0.000 0.661 90 A CB -0.425 18.574 19.000 -0.001 0.000 0.801 90 A HN 0.209 nan 8.150 nan 0.000 0.452 91 I N -1.628 118.934 120.570 -0.013 0.000 2.400 91 I HA 0.198 4.369 4.170 0.001 0.000 0.248 91 I C 0.737 176.850 176.117 -0.007 0.000 1.109 91 I CA 0.919 62.203 61.300 -0.026 0.000 1.425 91 I CB 0.243 38.220 38.000 -0.037 0.000 1.094 91 I HN 0.279 nan 8.210 nan 0.000 0.425 92 I N -1.302 119.283 120.570 0.025 0.000 2.775 92 I HA 0.190 4.360 4.170 0.001 0.000 0.295 92 I C -1.275 174.902 176.117 0.100 0.000 1.287 92 I CA -0.794 60.546 61.300 0.066 0.000 1.029 92 I CB 2.284 40.336 38.000 0.086 0.000 1.282 92 I HN -0.127 nan 8.210 nan 0.000 0.426 93 Y N 6.827 127.130 120.300 0.005 0.000 2.314 93 Y HA 0.544 5.095 4.550 0.001 0.000 0.334 93 Y C 0.989 176.901 175.900 0.020 0.000 1.266 93 Y CA 1.559 59.664 58.100 0.008 0.000 1.391 93 Y CB 0.941 39.401 38.460 0.001 0.000 1.306 93 Y HN 0.899 nan 8.280 nan 0.000 0.558 94 G N 3.718 112.024 108.800 -0.824 0.000 2.596 94 G HA2 -0.396 3.565 3.960 0.001 0.000 0.295 94 G HA3 -0.396 3.565 3.960 0.001 0.000 0.295 94 G C 0.203 174.982 174.900 -0.201 0.000 1.240 94 G CA 0.307 45.080 45.100 -0.546 0.000 0.985 94 G HN 1.256 nan 8.290 nan 0.000 0.555 95 N N -0.604 118.034 118.700 -0.103 0.000 2.727 95 N HA -0.214 4.527 4.740 0.001 0.000 0.249 95 N C 1.467 176.944 175.510 -0.054 0.000 1.048 95 N CA 1.148 54.167 53.050 -0.051 0.000 0.714 95 N CB -0.962 37.512 38.487 -0.023 0.000 0.959 95 N HN 0.685 nan 8.380 nan 0.000 0.544 96 S N -0.420 115.248 115.700 -0.054 0.000 2.382 96 S HA -0.153 4.318 4.470 0.001 0.000 0.228 96 S C 2.139 176.717 174.600 -0.037 0.000 1.027 96 S CA 1.013 59.196 58.200 -0.027 0.000 0.991 96 S CB -0.061 63.142 63.200 0.005 0.000 0.823 96 S HN 0.732 nan 8.310 nan 0.000 0.469 97 C N 1.440 120.665 119.300 -0.125 0.000 2.386 97 C HA -0.142 4.318 4.460 0.001 0.000 0.279 97 C C 2.460 177.387 174.990 -0.105 0.000 1.208 97 C CA 1.203 60.056 59.018 -0.275 0.000 1.747 97 C CB -1.217 26.147 27.740 -0.626 0.000 2.046 97 C HN 0.571 nan 8.230 nan 0.000 0.453 98 I N 1.152 121.690 120.570 -0.053 0.000 2.226 98 I HA -0.151 4.020 4.170 0.001 0.000 0.245 98 I C 2.414 178.633 176.117 0.169 0.000 1.100 98 I CA 1.790 63.127 61.300 0.062 0.000 1.374 98 I CB -0.707 37.331 38.000 0.064 0.000 1.057 98 I HN 0.349 nan 8.210 nan 0.000 0.413 99 K N 0.222 120.675 120.400 0.087 0.000 2.074 99 K HA -0.218 4.102 4.320 0.001 0.000 0.209 99 K C 2.307 179.004 176.600 0.161 0.000 1.048 99 K CA 1.908 58.258 56.287 0.105 0.000 0.926 99 K CB -0.431 32.084 32.500 0.025 0.000 0.713 99 K HN 0.588 nan 8.250 nan 0.000 0.444 100 S N 0.816 116.577 115.700 0.102 0.000 2.382 100 S HA -0.165 4.306 4.470 0.001 0.000 0.228 100 S C 2.229 176.899 174.600 0.116 0.000 1.027 100 S CA 1.107 59.365 58.200 0.096 0.000 0.991 100 S CB -0.299 62.933 63.200 0.054 0.000 0.823 100 S HN 0.308 nan 8.310 nan 0.000 0.469 101 A N 1.041 123.928 122.820 0.112 0.000 1.883 101 A HA 0.081 4.402 4.320 0.001 0.000 0.217 101 A C 1.962 179.573 177.584 0.044 0.000 1.186 101 A CA 1.515 53.589 52.037 0.061 0.000 0.624 101 A CB -1.232 17.777 19.000 0.014 0.000 0.822 101 A HN 0.581 nan 8.150 nan 0.000 0.444 102 F N -0.049 119.922 119.950 0.036 0.000 2.134 102 F HA -0.191 4.337 4.527 0.001 0.000 0.299 102 F C 2.305 178.137 175.800 0.053 0.000 1.097 102 F CA 1.753 59.772 58.000 0.031 0.000 1.264 102 F CB -0.481 38.526 39.000 0.011 0.000 1.001 102 F HN 0.342 nan 8.300 nan 0.000 0.479 103 N N 0.793 119.650 118.700 0.261 0.000 2.084 103 N HA -0.181 4.560 4.740 0.001 0.000 0.190 103 N C 1.793 177.468 175.510 0.276 0.000 1.030 103 N CA 1.498 54.692 53.050 0.239 0.000 0.849 103 N CB -0.288 38.333 38.487 0.224 0.000 1.012 103 N HN 0.187 nan 8.380 nan 0.000 0.423 104 I N 0.368 121.056 120.570 0.198 0.000 2.118 104 I HA -0.313 3.858 4.170 0.001 0.000 0.241 104 I C 2.343 178.550 176.117 0.151 0.000 1.070 104 I CA 1.300 62.700 61.300 0.166 0.000 1.327 104 I CB -0.522 37.531 38.000 0.089 0.000 1.034 104 I HN 0.254 nan 8.210 nan 0.000 0.405 105 A N 0.890 123.761 122.820 0.086 0.000 1.908 105 A HA -0.194 4.127 4.320 0.001 0.000 0.218 105 A C 2.311 179.914 177.584 0.032 0.000 1.181 105 A CA 1.553 53.609 52.037 0.032 0.000 0.627 105 A CB -0.920 18.042 19.000 -0.064 0.000 0.818 105 A HN 0.405 nan 8.150 nan 0.000 0.445 106 L N -2.416 118.841 121.223 0.057 0.000 2.012 106 L HA -0.235 4.106 4.340 0.001 0.000 0.210 106 L C 2.598 179.431 176.870 -0.063 0.000 1.073 106 L CA 1.688 56.521 54.840 -0.011 0.000 0.748 106 L CB -0.703 41.344 42.059 -0.020 0.000 0.891 106 L HN 0.456 nan 8.230 nan 0.000 0.431 107 Y N 0.083 120.382 120.300 -0.002 0.000 2.224 107 Y HA -0.296 4.255 4.550 0.001 0.000 0.289 107 Y C 2.465 178.285 175.900 -0.133 0.000 1.146 107 Y CA 1.719 59.806 58.100 -0.022 0.000 1.182 107 Y CB -0.327 38.166 38.460 0.055 0.000 0.983 107 Y HN 0.259 nan 8.280 nan 0.000 0.524 108 D N -0.031 120.408 120.400 0.065 0.000 2.103 108 D HA -0.181 4.460 4.640 0.001 0.000 0.190 108 D C 2.075 178.332 176.300 -0.073 0.000 0.997 108 D CA 1.273 55.264 54.000 -0.014 0.000 0.833 108 D CB -0.241 40.577 40.800 0.030 0.000 0.961 108 D HN 0.088 nan 8.370 nan 0.000 0.447 109 L N 0.841 122.026 121.223 -0.063 0.000 2.013 109 L HA -0.106 4.235 4.340 0.001 0.000 0.212 109 L C 2.586 179.366 176.870 -0.150 0.000 1.073 109 L CA 1.836 56.635 54.840 -0.068 0.000 0.753 109 L CB -1.621 40.394 42.059 -0.073 0.000 0.890 109 L HN 0.100 nan 8.230 nan 0.000 0.432 110 A N -0.733 121.925 122.820 -0.269 0.000 1.883 110 A HA -0.179 4.142 4.320 0.001 0.000 0.217 110 A C 2.504 179.596 177.584 -0.820 0.000 1.186 110 A CA 2.108 53.861 52.037 -0.474 0.000 0.624 110 A CB -0.916 17.767 19.000 -0.527 0.000 0.822 110 A HN 0.417 nan 8.150 nan 0.000 0.444 111 A N -0.867 121.402 122.820 -0.919 0.000 1.908 111 A HA -0.249 4.072 4.320 0.001 0.000 0.218 111 A C 2.130 179.538 177.584 -0.293 0.000 1.181 111 A CA 1.795 53.398 52.037 -0.723 0.000 0.627 111 A CB -0.677 18.097 19.000 -0.377 0.000 0.818 111 A HN 0.663 nan 8.150 nan 0.000 0.445 112 Q N -1.685 118.018 119.800 -0.161 0.000 2.077 112 Q HA -0.280 4.061 4.340 0.001 0.000 0.206 112 Q C 2.080 178.097 176.000 0.028 0.000 0.989 112 Q CA 1.999 57.792 55.803 -0.017 0.000 0.853 112 Q CB -0.342 28.453 28.738 0.095 0.000 0.907 112 Q HN 0.938 nan 8.270 nan 0.000 0.418 113 H N -0.268 118.742 119.070 -0.100 0.000 2.421 113 H HA -0.019 4.538 4.556 0.001 0.000 0.298 113 H C 1.500 176.794 175.328 -0.056 0.000 1.087 113 H CA 1.581 57.576 56.048 -0.088 0.000 1.330 113 H CB 0.057 29.731 29.762 -0.146 0.000 1.388 113 H HN 0.248 nan 8.280 nan 0.000 0.526 114 A N -0.613 122.159 122.820 -0.081 0.000 2.251 114 A HA 0.297 4.618 4.320 0.001 0.000 0.209 114 A C 1.857 179.417 177.584 -0.040 0.000 1.187 114 A CA 0.693 52.708 52.037 -0.035 0.000 0.823 114 A CB -0.728 18.363 19.000 0.151 0.000 0.846 114 A HN 0.732 nan 8.150 nan 0.000 0.486 115 G N -0.965 107.800 108.800 -0.059 0.000 2.198 115 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 115 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 115 G C -0.095 174.787 174.900 -0.030 0.000 1.025 115 G CA 0.704 45.780 45.100 -0.041 0.000 0.769 115 G HN 0.499 nan 8.290 nan 0.000 0.507 116 L N 0.367 121.571 121.223 -0.033 0.000 2.341 116 L HA 0.608 4.949 4.340 0.001 0.000 0.267 116 L C -1.879 174.940 176.870 -0.085 0.000 1.009 116 L CA -2.771 52.043 54.840 -0.042 0.000 0.819 116 L CB 2.418 44.491 42.059 0.022 0.000 1.323 116 L HN -0.123 nan 8.230 nan 0.000 0.425 117 P HA 0.030 nan 4.420 nan 0.000 0.272 117 P C 0.836 178.007 177.300 -0.216 0.000 1.230 117 P CA -0.265 62.748 63.100 -0.145 0.000 0.788 117 P CB 1.263 32.903 31.700 -0.101 0.000 0.949 118 L N 2.185 123.201 121.223 -0.346 0.000 1.990 118 L HA -0.279 4.062 4.340 0.001 0.000 0.213 118 L C 2.755 179.637 176.870 0.020 0.000 1.072 118 L CA 2.207 56.886 54.840 -0.269 0.000 0.755 118 L CB -0.945 40.699 42.059 -0.691 0.000 0.889 118 L HN 0.444 nan 8.230 nan 0.000 0.432 119 Y N -0.770 119.681 120.300 0.251 0.000 2.151 119 Y HA -0.245 4.306 4.550 0.001 0.000 0.284 119 Y C 2.308 178.303 175.900 0.157 0.000 1.166 119 Y CA 1.196 59.451 58.100 0.259 0.000 1.163 119 Y CB -1.318 37.316 38.460 0.291 0.000 0.974 119 Y HN 0.111 nan 8.280 nan 0.000 0.511 120 A N 0.304 122.801 122.820 -0.538 0.000 1.968 120 A HA -0.102 4.218 4.320 0.001 0.000 0.217 120 A C 2.155 179.716 177.584 -0.038 0.000 1.169 120 A CA 1.185 53.055 52.037 -0.279 0.000 0.638 120 A CB -1.431 17.309 19.000 -0.433 0.000 0.812 120 A HN 0.638 nan 8.150 nan 0.000 0.446 121 F N 0.557 120.433 119.950 -0.124 0.000 2.216 121 F HA -0.044 4.484 4.527 0.002 0.000 0.300 121 F C 1.513 177.332 175.800 0.032 0.000 1.085 121 F CA 1.293 59.276 58.000 -0.028 0.000 1.326 121 F CB -0.109 38.889 39.000 -0.005 0.000 1.027 121 F HN 0.119 nan 8.300 nan 0.000 0.497 122 L N -0.213 121.004 121.223 -0.009 0.000 2.599 122 L HA 0.219 4.560 4.340 0.001 0.000 0.230 122 L C 1.607 178.447 176.870 -0.049 0.000 1.141 122 L CA 0.622 55.426 54.840 -0.060 0.000 0.877 122 L CB -0.912 41.169 42.059 0.036 0.000 1.009 122 L HN 0.395 nan 8.230 nan 0.000 0.447 123 G N 0.093 108.873 108.800 -0.033 0.000 2.137 123 G HA2 -0.202 3.758 3.960 0.001 0.000 0.237 123 G HA3 -0.202 3.758 3.960 0.001 0.000 0.237 123 G C 0.440 175.376 174.900 0.060 0.000 1.002 123 G CA -0.105 44.992 45.100 -0.006 0.000 0.702 123 G HN 0.505 nan 8.290 nan 0.000 0.515 124 G N -0.479 108.400 108.800 0.132 0.000 2.535 124 G HA2 0.810 4.771 3.960 0.001 0.000 0.303 124 G HA3 0.810 4.771 3.960 0.001 0.000 0.303 124 G C -0.110 174.958 174.900 0.280 0.000 1.237 124 G CA -0.049 45.173 45.100 0.203 0.000 0.986 124 G HN 1.012 nan 8.290 nan 0.000 0.494 125 K N -0.661 119.875 120.400 0.227 0.000 2.568 125 K HA 0.330 4.651 4.320 0.001 0.000 0.273 125 K C -1.252 175.356 176.600 0.013 0.000 0.951 125 K CA -0.980 55.426 56.287 0.198 0.000 0.854 125 K CB 2.056 34.631 32.500 0.125 0.000 1.424 125 K HN 0.315 nan 8.250 nan 0.000 0.427 126 K N 2.069 122.435 120.400 -0.057 0.000 2.278 126 K HA 0.028 4.349 4.320 0.001 0.000 0.237 126 K C -0.607 175.947 176.600 -0.077 0.000 1.229 126 K CA 0.058 56.246 56.287 -0.165 0.000 1.155 126 K CB -0.139 32.236 32.500 -0.208 0.000 1.590 126 K HN 0.569 nan 8.250 nan 0.000 0.290 127 D N 1.062 121.430 120.400 -0.052 0.000 2.538 127 D HA 0.017 4.658 4.640 0.001 0.000 0.231 127 D C -0.305 175.975 176.300 -0.032 0.000 1.229 127 D CA -0.384 53.599 54.000 -0.029 0.000 0.828 127 D CB 0.184 40.981 40.800 -0.005 0.000 1.035 127 D HN 0.311 nan 8.370 nan 0.000 0.495 128 K N -0.274 120.093 120.400 -0.054 0.000 2.575 128 K HA 0.463 4.784 4.320 0.001 0.000 0.279 128 K C -0.754 175.792 176.600 -0.091 0.000 0.969 128 K CA -1.167 55.092 56.287 -0.047 0.000 0.868 128 K CB 1.292 33.787 32.500 -0.008 0.000 1.457 128 K HN 0.040 nan 8.250 nan 0.000 0.426 129 I N -0.321 120.198 120.570 -0.085 0.000 2.342 129 I HA 0.426 4.597 4.170 0.001 0.000 0.291 129 I C -0.546 175.433 176.117 -0.231 0.000 1.010 129 I CA -0.840 60.380 61.300 -0.133 0.000 1.308 129 I CB 0.609 38.555 38.000 -0.089 0.000 1.400 129 I HN 0.479 nan 8.210 nan 0.000 0.488 130 I N 6.101 126.443 120.570 -0.381 0.000 2.312 130 I HA 0.242 4.413 4.170 0.001 0.000 0.291 130 I C -0.023 175.817 176.117 -0.462 0.000 1.031 130 I CA 0.045 60.882 61.300 -0.772 0.000 1.293 130 I CB 1.024 38.588 38.000 -0.727 0.000 1.403 130 I HN 0.711 nan 8.210 nan 0.000 0.484 131 Q N 5.148 124.745 119.800 -0.338 0.000 2.325 131 Q HA 0.310 4.651 4.340 0.001 0.000 0.270 131 Q C -0.643 175.397 176.000 0.066 0.000 1.020 131 Q CA -0.478 55.296 55.803 -0.049 0.000 0.785 131 Q CB 2.102 30.866 28.738 0.042 0.000 1.259 131 Q HN 0.617 nan 8.270 nan 0.000 0.452 132 T N 2.294 116.895 114.554 0.079 0.000 2.913 132 T HA 0.224 4.575 4.350 0.001 0.000 0.287 132 T C -0.236 174.562 174.700 0.163 0.000 1.008 132 T CA -0.483 61.669 62.100 0.086 0.000 1.067 132 T CB 0.573 69.524 68.868 0.139 0.000 0.996 132 T HN 0.768 nan 8.240 nan 0.000 0.513 133 D N 1.414 121.853 120.400 0.066 0.000 2.478 133 D HA 0.317 4.958 4.640 0.001 0.000 0.274 133 D C -0.909 175.344 176.300 -0.078 0.000 1.234 133 D CA -0.249 53.777 54.000 0.043 0.000 1.069 133 D CB 0.249 41.054 40.800 0.007 0.000 1.113 133 D HN 0.600 nan 8.370 nan 0.000 0.571 134 Y N -2.291 117.842 120.300 -0.278 0.000 2.562 134 Y HA 0.420 4.971 4.550 0.001 0.000 0.345 134 Y C -1.139 174.646 175.900 -0.192 0.000 1.045 134 Y CA -0.806 57.046 58.100 -0.414 0.000 1.028 134 Y CB 2.482 40.398 38.460 -0.907 0.000 1.297 134 Y HN 0.370 nan 8.280 nan 0.000 0.463 135 T N 4.437 118.902 114.554 -0.149 0.000 2.758 135 T HA 0.415 4.765 4.350 0.001 0.000 0.285 135 T C -1.061 173.725 174.700 0.143 0.000 0.981 135 T CA -0.531 61.577 62.100 0.013 0.000 0.965 135 T CB 0.832 69.728 68.868 0.046 0.000 0.927 135 T HN 0.371 nan 8.240 nan 0.000 0.448 136 V N 4.055 124.024 119.914 0.091 0.000 2.432 136 V HA 0.223 4.344 4.120 0.001 0.000 0.271 136 V C 0.767 176.860 176.094 -0.001 0.000 1.046 136 V CA -0.521 61.820 62.300 0.068 0.000 0.945 136 V CB 1.037 32.881 31.823 0.035 0.000 0.992 136 V HN 0.957 nan 8.190 nan 0.000 0.471 137 S N 4.683 120.376 115.700 -0.012 0.000 2.572 137 S HA 0.295 4.766 4.470 0.001 0.000 0.279 137 S C 0.152 174.696 174.600 -0.094 0.000 1.341 137 S CA -0.259 57.866 58.200 -0.125 0.000 1.043 137 S CB 0.577 63.711 63.200 -0.111 0.000 0.887 137 S HN 0.670 nan 8.310 nan 0.000 0.516 138 I N 3.037 123.528 120.570 -0.132 0.000 2.505 138 I HA 0.090 4.261 4.170 0.001 0.000 0.287 138 I C 0.107 176.193 176.117 -0.052 0.000 1.104 138 I CA 0.786 62.036 61.300 -0.083 0.000 1.387 138 I CB -0.061 37.884 38.000 -0.092 0.000 1.404 138 I HN 0.552 nan 8.210 nan 0.000 0.528 139 D N 5.645 126.030 120.400 -0.025 0.000 2.825 139 D HA 0.131 4.771 4.640 0.001 0.000 0.327 139 D C -1.119 175.187 176.300 0.010 0.000 1.277 139 D CA -0.497 53.499 54.000 -0.005 0.000 0.950 139 D CB 1.344 42.145 40.800 0.002 0.000 1.438 139 D HN 0.408 nan 8.370 nan 0.000 0.526 140 E N 1.011 121.226 120.200 0.025 0.000 2.452 140 E HA 0.030 4.381 4.350 0.001 0.000 0.261 140 E C -1.748 174.885 176.600 0.055 0.000 0.987 140 E CA -0.902 55.526 56.400 0.047 0.000 0.926 140 E CB 1.239 30.974 29.700 0.059 0.000 0.934 140 E HN 0.042 nan 8.360 nan 0.000 0.452 141 P HA -0.166 nan 4.420 nan 0.000 0.216 141 P C 0.952 178.227 177.300 -0.042 0.000 1.150 141 P CA 1.317 64.407 63.100 -0.018 0.000 0.843 141 P CB 0.044 31.709 31.700 -0.058 0.000 0.787 142 H N -0.728 118.341 119.070 -0.002 0.000 2.321 142 H HA -0.094 4.463 4.556 0.001 0.000 0.300 142 H C 2.059 177.388 175.328 0.002 0.000 1.087 142 H CA 1.235 57.284 56.048 0.001 0.000 1.319 142 H CB -0.325 29.438 29.762 0.002 0.000 1.379 142 H HN 0.022 nan 8.280 nan 0.000 0.501 143 K N 1.202 121.679 120.400 0.129 0.000 2.044 143 K HA -0.144 4.177 4.320 0.001 0.000 0.210 143 K C 2.272 178.896 176.600 0.041 0.000 1.049 143 K CA 1.245 57.574 56.287 0.069 0.000 0.927 143 K CB -0.344 32.187 32.500 0.052 0.000 0.713 143 K HN 0.295 nan 8.250 nan 0.000 0.443 144 M N -0.323 119.291 119.600 0.024 0.000 2.117 144 M HA -0.160 4.320 4.480 0.001 0.000 0.262 144 M C 2.319 178.619 176.300 -0.001 0.000 1.065 144 M CA 1.725 57.029 55.300 0.006 0.000 1.114 144 M CB -0.345 32.249 32.600 -0.011 0.000 1.361 144 M HN 0.137 nan 8.290 nan 0.000 0.408 145 A N 0.449 123.260 122.820 -0.015 0.000 1.933 145 A HA -0.035 4.286 4.320 0.001 0.000 0.218 145 A C 2.388 179.974 177.584 0.003 0.000 1.175 145 A CA 1.836 53.861 52.037 -0.020 0.000 0.628 145 A CB -0.894 18.074 19.000 -0.053 0.000 0.814 145 A HN 0.490 nan 8.150 nan 0.000 0.444 146 A N 0.369 123.201 122.820 0.020 0.000 1.883 146 A HA -0.222 4.098 4.320 0.001 0.000 0.217 146 A C 1.775 179.370 177.584 0.018 0.000 1.186 146 A CA 2.023 54.075 52.037 0.026 0.000 0.624 146 A CB -0.702 18.320 19.000 0.038 0.000 0.822 146 A HN 0.465 nan 8.150 nan 0.000 0.444 147 D N 0.124 120.536 120.400 0.021 0.000 2.104 147 D HA -0.084 4.557 4.640 0.001 0.000 0.194 147 D C 2.241 178.547 176.300 0.010 0.000 0.994 147 D CA 1.657 55.668 54.000 0.019 0.000 0.830 147 D CB -0.628 40.195 40.800 0.038 0.000 0.959 147 D HN 0.429 nan 8.370 nan 0.000 0.452 148 A N 0.676 123.504 122.820 0.014 0.000 1.917 148 A HA -0.187 4.133 4.320 0.001 0.000 0.219 148 A C 2.545 180.136 177.584 0.012 0.000 1.182 148 A CA 1.558 53.604 52.037 0.014 0.000 0.633 148 A CB -0.840 18.165 19.000 0.009 0.000 0.819 148 A HN 0.161 nan 8.150 nan 0.000 0.448 149 V N -0.393 119.526 119.914 0.009 0.000 2.237 149 V HA -0.307 3.814 4.120 0.001 0.000 0.245 149 V C 2.721 178.817 176.094 0.004 0.000 1.046 149 V CA 2.432 64.737 62.300 0.009 0.000 1.007 149 V CB -0.847 30.981 31.823 0.009 0.000 0.638 149 V HN 0.714 nan 8.190 nan 0.000 0.445 150 Q N 0.101 119.899 119.800 -0.003 0.000 2.096 150 Q HA -0.244 4.097 4.340 0.001 0.000 0.208 150 Q C 1.884 177.869 176.000 -0.025 0.000 0.993 150 Q CA 2.313 58.106 55.803 -0.016 0.000 0.862 150 Q CB -0.578 28.146 28.738 -0.023 0.000 0.915 150 Q HN 0.679 nan 8.270 nan 0.000 0.416 151 I N -0.039 120.509 120.570 -0.037 0.000 2.179 151 I HA -0.301 3.870 4.170 0.001 0.000 0.242 151 I C 2.459 178.632 176.117 0.093 0.000 1.088 151 I CA 1.635 62.921 61.300 -0.024 0.000 1.357 151 I CB -0.401 37.558 38.000 -0.069 0.000 1.051 151 I HN 0.267 nan 8.210 nan 0.000 0.409 152 K N 1.393 121.827 120.400 0.057 0.000 2.057 152 K HA -0.223 4.098 4.320 0.001 0.000 0.207 152 K C 2.177 178.792 176.600 0.025 0.000 1.049 152 K CA 1.514 57.835 56.287 0.055 0.000 0.931 152 K CB 0.002 32.523 32.500 0.036 0.000 0.714 152 K HN 0.127 nan 8.250 nan 0.000 0.440 153 K N 0.322 120.727 120.400 0.010 0.000 2.057 153 K HA -0.099 4.222 4.320 0.001 0.000 0.207 153 K C 1.628 178.211 176.600 -0.029 0.000 1.049 153 K CA 1.595 57.876 56.287 -0.009 0.000 0.931 153 K CB -0.052 32.442 32.500 -0.010 0.000 0.714 153 K HN 0.186 nan 8.250 nan 0.000 0.440 154 N N -0.482 118.204 118.700 -0.022 0.000 2.573 154 N HA -0.066 4.675 4.740 0.001 0.000 0.187 154 N C 0.940 176.336 175.510 -0.189 0.000 1.107 154 N CA 1.253 54.261 53.050 -0.068 0.000 0.918 154 N CB 0.481 38.964 38.487 -0.006 0.000 0.966 154 N HN 0.464 nan 8.380 nan 0.000 0.448 155 G N -0.915 107.807 108.800 -0.129 0.000 2.179 155 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 155 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 155 G C -0.115 174.669 174.900 -0.192 0.000 0.990 155 G CA -0.548 44.446 45.100 -0.176 0.000 0.646 155 G HN 0.213 nan 8.290 nan 0.000 0.517 156 F N 1.593 121.532 119.950 -0.017 0.000 2.529 156 F HA 0.418 4.946 4.527 0.001 0.000 0.365 156 F C 1.588 177.399 175.800 0.018 0.000 1.102 156 F CA 0.475 58.484 58.000 0.015 0.000 1.271 156 F CB 0.769 39.789 39.000 0.033 0.000 1.120 156 F HN 0.143 nan 8.300 nan 0.000 0.579 157 E N 2.690 123.012 120.200 0.204 0.000 2.481 157 E HA 0.230 4.580 4.350 0.001 0.000 0.198 157 E C -0.321 176.351 176.600 0.120 0.000 1.027 157 E CA 0.262 56.734 56.400 0.121 0.000 0.900 157 E CB 0.434 30.179 29.700 0.076 0.000 0.993 157 E HN 0.430 nan 8.360 nan 0.000 0.482 158 I N 1.693 122.359 120.570 0.159 0.000 2.534 158 I HA 0.352 4.523 4.170 0.001 0.000 0.288 158 I C -0.661 175.509 176.117 0.087 0.000 1.077 158 I CA -0.667 60.695 61.300 0.103 0.000 1.051 158 I CB 2.038 40.098 38.000 0.099 0.000 1.234 158 I HN -0.147 nan 8.210 nan 0.000 0.425 159 I N 5.406 126.003 120.570 0.046 0.000 2.404 159 I HA 0.379 4.550 4.170 0.001 0.000 0.293 159 I C -0.198 175.917 176.117 -0.003 0.000 0.992 159 I CA -0.728 60.592 61.300 0.034 0.000 1.149 159 I CB 1.965 39.986 38.000 0.035 0.000 1.315 159 I HN 0.516 nan 8.210 nan 0.000 0.446 160 K N 6.172 126.570 120.400 -0.004 0.000 2.293 160 K HA 0.561 4.881 4.320 0.001 0.000 0.267 160 K C -1.406 175.184 176.600 -0.015 0.000 1.010 160 K CA -0.477 55.796 56.287 -0.024 0.000 0.875 160 K CB 1.363 33.846 32.500 -0.028 0.000 1.106 160 K HN 0.430 nan 8.250 nan 0.000 0.450 161 V N 5.060 124.958 119.914 -0.028 0.000 2.398 161 V HA 0.257 4.377 4.120 0.001 0.000 0.286 161 V C -0.185 175.879 176.094 -0.050 0.000 1.026 161 V CA -1.000 61.282 62.300 -0.030 0.000 0.868 161 V CB 1.306 33.113 31.823 -0.026 0.000 0.982 161 V HN 0.665 nan 8.190 nan 0.000 0.443 162 K N 4.779 125.137 120.400 -0.071 0.000 2.292 162 K HA 0.344 4.664 4.320 0.001 0.000 0.290 162 K C -0.065 176.478 176.600 -0.095 0.000 1.083 162 K CA 0.074 56.295 56.287 -0.110 0.000 0.918 162 K CB 1.186 33.587 32.500 -0.164 0.000 1.089 162 K HN 0.667 nan 8.250 nan 0.000 0.473 163 V N -1.083 118.764 119.914 -0.112 0.000 3.369 163 V HA 0.929 5.050 4.120 0.001 0.000 0.301 163 V C 0.902 176.859 176.094 -0.229 0.000 1.184 163 V CA -0.085 62.170 62.300 -0.075 0.000 1.013 163 V CB 1.412 33.281 31.823 0.077 0.000 1.230 163 V HN 0.786 nan 8.190 nan 0.000 0.464 164 G N -1.727 106.953 108.800 -0.200 0.000 2.321 164 G HA2 0.132 4.093 3.960 0.001 0.000 0.174 164 G HA3 0.132 4.093 3.960 0.001 0.000 0.174 164 G C 0.382 175.268 174.900 -0.023 0.000 1.008 164 G CA 0.143 44.991 45.100 -0.420 0.000 0.739 164 G HN 1.493 nan 8.290 nan 0.000 0.502 165 G N 0.677 109.572 108.800 0.158 0.000 2.504 165 G HA2 0.587 4.548 3.960 0.001 0.000 0.257 165 G HA3 0.587 4.548 3.960 0.001 0.000 0.257 165 G C 0.862 175.917 174.900 0.259 0.000 1.451 165 G CA 0.698 45.897 45.100 0.165 0.000 1.059 165 G HN 1.481 nan 8.290 nan 0.000 0.550 166 S N -0.950 114.838 115.700 0.147 0.000 2.572 166 S HA 0.104 4.575 4.470 0.001 0.000 0.279 166 S C 1.382 176.021 174.600 0.064 0.000 1.341 166 S CA 0.196 58.456 58.200 0.101 0.000 1.043 166 S CB 1.607 64.839 63.200 0.054 0.000 0.887 166 S HN 0.774 nan 8.310 nan 0.000 0.516 167 K N 1.477 121.860 120.400 -0.029 0.000 2.059 167 K HA -0.269 4.052 4.320 0.001 0.000 0.212 167 K C 1.957 178.517 176.600 -0.067 0.000 1.050 167 K CA 2.034 58.245 56.287 -0.127 0.000 0.927 167 K CB -0.372 32.026 32.500 -0.169 0.000 0.714 167 K HN 0.852 nan 8.250 nan 0.000 0.447 168 E N 0.166 120.345 120.200 -0.034 0.000 2.033 168 E HA -0.240 4.110 4.350 0.001 0.000 0.199 168 E C 2.098 178.691 176.600 -0.012 0.000 1.011 168 E CA 1.596 57.984 56.400 -0.020 0.000 0.815 168 E CB -0.134 29.562 29.700 -0.006 0.000 0.755 168 E HN 0.248 nan 8.360 nan 0.000 0.451 169 L N 1.435 122.663 121.223 0.009 0.000 2.046 169 L HA -0.174 4.167 4.340 0.001 0.000 0.208 169 L C 1.662 178.540 176.870 0.013 0.000 1.077 169 L CA 1.888 56.738 54.840 0.016 0.000 0.747 169 L CB -0.442 41.638 42.059 0.035 0.000 0.896 169 L HN 0.086 nan 8.230 nan 0.000 0.432 170 D N -1.308 119.119 120.400 0.044 0.000 2.178 170 D HA -0.122 4.519 4.640 0.001 0.000 0.202 170 D C 2.290 178.573 176.300 -0.027 0.000 0.974 170 D CA 1.191 55.230 54.000 0.064 0.000 0.841 170 D CB 0.029 40.958 40.800 0.214 0.000 0.953 170 D HN 0.232 nan 8.370 nan 0.000 0.478 171 V N 0.527 120.402 119.914 -0.066 0.000 2.407 171 V HA -0.141 3.980 4.120 0.001 0.000 0.245 171 V C 2.373 178.361 176.094 -0.176 0.000 1.041 171 V CA 1.262 63.478 62.300 -0.140 0.000 1.040 171 V CB -0.342 31.430 31.823 -0.086 0.000 0.671 171 V HN 0.180 nan 8.190 nan 0.000 0.455 172 E N 0.369 120.510 120.200 -0.097 0.000 2.085 172 E HA -0.259 4.092 4.350 0.001 0.000 0.194 172 E C 2.433 178.960 176.600 -0.122 0.000 0.994 172 E CA 1.390 57.736 56.400 -0.089 0.000 0.801 172 E CB 0.003 29.676 29.700 -0.046 0.000 0.743 172 E HN 0.516 nan 8.360 nan 0.000 0.453 173 R N 0.085 120.524 120.500 -0.102 0.000 2.082 173 R HA -0.155 4.186 4.340 0.001 0.000 0.234 173 R C 2.444 178.656 176.300 -0.146 0.000 1.136 173 R CA 1.669 57.711 56.100 -0.097 0.000 0.935 173 R CB -0.311 29.959 30.300 -0.051 0.000 0.842 173 R HN 0.247 nan 8.270 nan 0.000 0.430 174 I N 0.797 121.243 120.570 -0.208 0.000 2.226 174 I HA -0.266 3.904 4.170 0.001 0.000 0.245 174 I C 2.500 178.369 176.117 -0.413 0.000 1.100 174 I CA 1.389 62.511 61.300 -0.295 0.000 1.374 174 I CB -1.012 36.765 38.000 -0.372 0.000 1.057 174 I HN 0.252 nan 8.210 nan 0.000 0.413 175 R N 0.644 120.812 120.500 -0.555 0.000 2.070 175 R HA -0.163 4.178 4.340 0.001 0.000 0.232 175 R C 2.414 178.664 176.300 -0.083 0.000 1.138 175 R CA 1.520 57.429 56.100 -0.319 0.000 0.936 175 R CB -0.158 30.058 30.300 -0.140 0.000 0.839 175 R HN 0.179 nan 8.270 nan 0.000 0.429 176 M N 0.303 119.835 119.600 -0.113 0.000 2.144 176 M HA -0.229 4.252 4.480 0.001 0.000 0.260 176 M C 2.324 178.581 176.300 -0.072 0.000 1.067 176 M CA 1.675 56.914 55.300 -0.103 0.000 1.095 176 M CB -0.378 32.119 32.600 -0.171 0.000 1.365 176 M HN 0.296 nan 8.290 nan 0.000 0.406 177 I N -0.889 119.637 120.570 -0.073 0.000 2.163 177 I HA -0.266 3.904 4.170 0.001 0.000 0.240 177 I C 2.622 178.734 176.117 -0.007 0.000 1.081 177 I CA 0.990 62.266 61.300 -0.040 0.000 1.353 177 I CB -0.386 37.587 38.000 -0.044 0.000 1.054 177 I HN 0.198 nan 8.210 nan 0.000 0.407 178 R N 1.504 122.011 120.500 0.010 0.000 2.091 178 R HA -0.219 4.122 4.340 0.001 0.000 0.238 178 R C 2.049 178.390 176.300 0.069 0.000 1.136 178 R CA 1.900 58.046 56.100 0.076 0.000 0.959 178 R CB -0.516 29.912 30.300 0.213 0.000 0.856 178 R HN 0.606 nan 8.270 nan 0.000 0.437 179 E N -1.481 118.755 120.200 0.061 0.000 2.435 179 E HA 0.016 4.367 4.350 0.001 0.000 0.195 179 E C 0.838 177.450 176.600 0.020 0.000 1.029 179 E CA 0.866 57.293 56.400 0.044 0.000 0.865 179 E CB 0.146 29.874 29.700 0.047 0.000 0.833 179 E HN 0.266 nan 8.360 nan 0.000 0.510 180 A N 0.381 123.207 122.820 0.009 0.000 2.390 180 A HA 0.632 4.953 4.320 0.001 0.000 0.232 180 A C 1.561 179.151 177.584 0.009 0.000 1.233 180 A CA 0.376 52.415 52.037 0.004 0.000 0.907 180 A CB 0.458 19.452 19.000 -0.010 0.000 0.967 180 A HN 0.337 nan 8.150 nan 0.000 0.512 181 A N -1.944 120.885 122.820 0.015 0.000 2.644 181 A HA 0.563 4.883 4.320 0.001 0.000 0.193 181 A C 0.987 178.584 177.584 0.021 0.000 1.464 181 A CA 0.945 52.993 52.037 0.017 0.000 1.095 181 A CB 0.010 19.021 19.000 0.017 0.000 1.405 181 A HN 2.078 nan 8.150 nan 0.000 0.558 182 G N -0.555 108.260 108.800 0.025 0.000 2.479 182 G HA2 0.163 4.124 3.960 0.001 0.000 0.686 182 G HA3 0.163 4.124 3.960 0.001 0.000 0.686 182 G C -0.806 174.112 174.900 0.031 0.000 1.295 182 G CA 0.093 45.208 45.100 0.025 0.000 0.922 182 G HN -0.024 nan 8.290 nan 0.000 0.582 183 D N -0.591 119.824 120.400 0.025 0.000 2.441 183 D HA 0.175 4.816 4.640 0.001 0.000 0.210 183 D C 2.371 178.682 176.300 0.020 0.000 1.102 183 D CA 1.143 55.158 54.000 0.026 0.000 0.840 183 D CB 0.604 41.413 40.800 0.015 0.000 0.990 183 D HN 0.520 nan 8.370 nan 0.000 0.505 184 S N 0.003 115.714 115.700 0.018 0.000 2.427 184 S HA 0.068 4.539 4.470 0.001 0.000 0.224 184 S C 1.143 175.756 174.600 0.021 0.000 1.047 184 S CA -0.341 57.869 58.200 0.016 0.000 0.953 184 S CB 0.139 63.347 63.200 0.013 0.000 0.824 184 S HN 0.201 nan 8.310 nan 0.000 0.502 185 I N 3.925 124.510 120.570 0.025 0.000 2.742 185 I HA 0.022 4.193 4.170 0.001 0.000 0.287 185 I C 0.531 176.663 176.117 0.026 0.000 1.186 185 I CA 0.154 61.473 61.300 0.031 0.000 1.417 185 I CB 0.701 38.723 38.000 0.036 0.000 1.377 185 I HN 0.294 nan 8.210 nan 0.000 0.556 186 T N 8.029 122.599 114.554 0.027 0.000 2.870 186 T HA 0.410 4.760 4.350 0.001 0.000 0.300 186 T C -0.536 174.159 174.700 -0.008 0.000 0.989 186 T CA -0.627 61.479 62.100 0.009 0.000 1.139 186 T CB 0.323 69.202 68.868 0.018 0.000 0.920 186 T HN 0.442 nan 8.240 nan 0.000 0.537 187 L N 2.925 124.127 121.223 -0.037 0.000 2.401 187 L HA 0.826 5.167 4.340 0.001 0.000 0.266 187 L C -0.417 176.375 176.870 -0.129 0.000 0.991 187 L CA -1.278 53.528 54.840 -0.057 0.000 0.818 187 L CB 1.808 43.853 42.059 -0.022 0.000 1.321 187 L HN 0.869 nan 8.230 nan 0.000 0.413 188 R N 2.905 123.308 120.500 -0.161 0.000 2.803 188 R HA 0.954 5.295 4.340 0.001 0.000 0.276 188 R C -0.859 175.376 176.300 -0.107 0.000 0.978 188 R CA -0.876 55.075 56.100 -0.249 0.000 0.939 188 R CB 2.266 32.286 30.300 -0.467 0.000 1.179 188 R HN 0.920 nan 8.270 nan 0.000 0.472 189 I N -1.594 118.942 120.570 -0.058 0.000 2.846 189 I HA 0.638 4.809 4.170 0.001 0.000 0.307 189 I C -1.302 174.804 176.117 -0.019 0.000 1.053 189 I CA -0.910 60.380 61.300 -0.017 0.000 1.050 189 I CB 2.528 40.547 38.000 0.031 0.000 1.239 189 I HN 0.572 nan 8.210 nan 0.000 0.439 190 D N 2.848 123.204 120.400 -0.074 0.000 2.763 190 D HA 0.557 5.197 4.640 0.001 0.000 0.235 190 D C -0.051 176.106 176.300 -0.238 0.000 1.334 190 D CA -0.356 53.569 54.000 -0.126 0.000 0.950 190 D CB 2.387 43.129 40.800 -0.097 0.000 1.433 190 D HN 0.756 nan 8.370 nan 0.000 0.580 191 A N 3.431 126.027 122.820 -0.373 0.000 2.169 191 A HA 0.127 4.447 4.320 0.001 0.000 0.210 191 A C 0.760 178.098 177.584 -0.411 0.000 1.168 191 A CA 0.017 51.678 52.037 -0.625 0.000 0.813 191 A CB -0.179 18.075 19.000 -1.242 0.000 0.861 191 A HN 0.677 nan 8.150 nan 0.000 0.481 192 N N 0.324 118.867 118.700 -0.261 0.000 2.705 192 N HA -0.238 4.503 4.740 0.001 0.000 0.255 192 N C -0.302 175.120 175.510 -0.147 0.000 1.008 192 N CA 1.297 54.248 53.050 -0.164 0.000 0.742 192 N CB -1.508 36.906 38.487 -0.122 0.000 0.906 192 N HN 0.765 nan 8.380 nan 0.000 0.541 193 Q N -3.841 115.863 119.800 -0.159 0.000 2.452 193 Q HA -0.252 4.089 4.340 0.001 0.000 0.248 193 Q C 1.399 177.325 176.000 -0.123 0.000 0.874 193 Q CA 1.156 56.901 55.803 -0.097 0.000 1.208 193 Q CB -1.775 26.947 28.738 -0.026 0.000 1.569 193 Q HN 0.682 nan 8.270 nan 0.000 0.579 194 G N -0.339 108.292 108.800 -0.281 0.000 2.422 194 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 194 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 194 G C 0.222 175.065 174.900 -0.096 0.000 1.146 194 G CA 0.502 45.440 45.100 -0.270 0.000 0.769 194 G HN 0.263 nan 8.290 nan 0.000 0.547 195 W N 1.105 122.414 121.300 0.014 0.000 2.359 195 W HA 0.591 5.252 4.660 0.001 0.000 0.344 195 W C 0.749 177.278 176.519 0.016 0.000 1.170 195 W CA -1.550 55.803 57.345 0.012 0.000 1.296 195 W CB 0.309 29.775 29.460 0.009 0.000 1.197 195 W HN 0.116 nan 8.180 nan 0.000 0.618 196 S N -0.289 115.566 115.700 0.258 0.000 2.614 196 S HA 0.170 4.641 4.470 0.001 0.000 0.265 196 S C 0.825 175.514 174.600 0.147 0.000 1.303 196 S CA -0.670 57.620 58.200 0.151 0.000 1.000 196 S CB 1.129 64.385 63.200 0.094 0.000 0.935 196 S HN 0.257 nan 8.310 nan 0.000 0.551 197 V N 1.062 121.036 119.914 0.099 0.000 2.324 197 V HA -0.178 3.942 4.120 0.001 0.000 0.250 197 V C 2.813 178.936 176.094 0.048 0.000 1.060 197 V CA 2.548 64.896 62.300 0.080 0.000 1.042 197 V CB -1.307 30.546 31.823 0.050 0.000 0.650 197 V HN 0.981 nan 8.190 nan 0.000 0.450 198 E N 0.637 120.855 120.200 0.029 0.000 2.007 198 E HA -0.188 4.163 4.350 0.001 0.000 0.194 198 E C 2.292 178.866 176.600 -0.043 0.000 0.999 198 E CA 2.280 58.678 56.400 -0.003 0.000 0.811 198 E CB -0.739 28.963 29.700 0.003 0.000 0.762 198 E HN 0.574 nan 8.360 nan 0.000 0.450 199 T N 0.711 115.241 114.554 -0.041 0.000 2.803 199 T HA -0.156 4.194 4.350 0.001 0.000 0.269 199 T C 1.726 176.220 174.700 -0.344 0.000 1.052 199 T CA 1.295 63.305 62.100 -0.151 0.000 1.136 199 T CB -0.496 68.325 68.868 -0.079 0.000 0.864 199 T HN 0.340 nan 8.240 nan 0.000 0.467 200 A N 1.624 124.354 122.820 -0.150 0.000 1.835 200 A HA -0.043 4.278 4.320 0.001 0.000 0.215 200 A C 2.262 179.703 177.584 -0.238 0.000 1.199 200 A CA 1.397 53.340 52.037 -0.157 0.000 0.615 200 A CB -0.901 18.240 19.000 0.235 0.000 0.838 200 A HN 0.494 nan 8.150 nan 0.000 0.444 201 I N -0.263 120.248 120.570 -0.098 0.000 2.194 201 I HA -0.318 3.853 4.170 0.001 0.000 0.246 201 I C 2.534 178.574 176.117 -0.128 0.000 1.093 201 I CA 1.907 63.159 61.300 -0.080 0.000 1.355 201 I CB -0.520 37.458 38.000 -0.037 0.000 1.046 201 I HN 0.457 nan 8.210 nan 0.000 0.413 202 E N 0.182 120.286 120.200 -0.161 0.000 2.072 202 E HA -0.167 4.184 4.350 0.001 0.000 0.191 202 E C 2.179 178.650 176.600 -0.215 0.000 0.985 202 E CA 1.848 58.153 56.400 -0.158 0.000 0.801 202 E CB -0.125 29.490 29.700 -0.142 0.000 0.750 202 E HN 0.477 nan 8.360 nan 0.000 0.452 203 T N 1.374 115.700 114.554 -0.381 0.000 2.857 203 T HA -0.047 4.304 4.350 0.001 0.000 0.266 203 T C 1.914 176.415 174.700 -0.332 0.000 1.048 203 T CA 0.585 62.410 62.100 -0.459 0.000 1.139 203 T CB -0.049 68.267 68.868 -0.921 0.000 0.874 203 T HN 0.071 nan 8.240 nan 0.000 0.455 204 L N 1.379 122.419 121.223 -0.306 0.000 2.156 204 L HA -0.074 4.267 4.340 0.001 0.000 0.208 204 L C 2.989 179.828 176.870 -0.052 0.000 1.095 204 L CA 1.394 56.160 54.840 -0.123 0.000 0.770 204 L CB -0.801 41.228 42.059 -0.049 0.000 0.914 204 L HN 0.467 nan 8.230 nan 0.000 0.439 205 T N -2.881 111.634 114.554 -0.065 0.000 2.896 205 T HA -0.098 4.253 4.350 0.001 0.000 0.263 205 T C 1.808 176.500 174.700 -0.014 0.000 1.050 205 T CA 0.449 62.530 62.100 -0.031 0.000 1.140 205 T CB -0.406 68.441 68.868 -0.034 0.000 0.877 205 T HN 0.165 nan 8.240 nan 0.000 0.457 206 L N 0.034 121.239 121.223 -0.031 0.000 2.450 206 L HA 0.183 4.524 4.340 0.001 0.000 0.224 206 L C 2.165 179.095 176.870 0.099 0.000 1.149 206 L CA 0.825 55.671 54.840 0.010 0.000 0.816 206 L CB -0.240 41.801 42.059 -0.030 0.000 0.932 206 L HN 0.304 nan 8.230 nan 0.000 0.449 207 L N -1.675 119.596 121.223 0.080 0.000 2.515 207 L HA -0.010 4.331 4.340 0.001 0.000 0.223 207 L C 2.265 179.266 176.870 0.218 0.000 1.079 207 L CA 0.118 55.065 54.840 0.179 0.000 0.857 207 L CB -0.093 42.002 42.059 0.059 0.000 1.050 207 L HN 0.216 nan 8.230 nan 0.000 0.476 208 E N 1.660 121.920 120.200 0.101 0.000 2.114 208 E HA -0.241 4.110 4.350 0.001 0.000 0.199 208 E C -0.645 175.976 176.600 0.035 0.000 1.008 208 E CA 1.774 58.209 56.400 0.059 0.000 0.810 208 E CB -0.594 29.118 29.700 0.021 0.000 0.739 208 E HN 0.302 nan 8.360 nan 0.000 0.456 209 P HA -0.190 nan 4.420 nan 0.000 0.217 209 P C 0.502 177.668 177.300 -0.224 0.000 1.148 209 P CA 1.427 64.424 63.100 -0.171 0.000 0.828 209 P CB -0.342 31.164 31.700 -0.323 0.000 0.783 210 Y N -0.982 119.309 120.300 -0.014 0.000 2.578 210 Y HA 0.072 4.622 4.550 0.001 0.000 0.297 210 Y C 0.784 176.675 175.900 -0.014 0.000 1.176 210 Y CA 0.179 58.271 58.100 -0.013 0.000 1.315 210 Y CB -1.185 37.268 38.460 -0.011 0.000 1.031 210 Y HN -0.001 nan 8.280 nan 0.000 0.524 211 N N 1.076 119.825 118.700 0.082 0.000 2.610 211 N HA -0.218 4.523 4.740 0.001 0.000 0.271 211 N C -0.980 174.553 175.510 0.038 0.000 1.146 211 N CA 0.538 53.612 53.050 0.041 0.000 0.711 211 N CB -1.330 37.169 38.487 0.020 0.000 0.883 211 N HN 0.557 nan 8.380 nan 0.000 0.548 212 I N -1.222 119.368 120.570 0.033 0.000 2.460 212 I HA 0.410 4.581 4.170 0.001 0.000 0.298 212 I C 1.379 177.462 176.117 -0.057 0.000 0.989 212 I CA -0.604 60.691 61.300 -0.009 0.000 1.173 212 I CB 1.776 39.783 38.000 0.011 0.000 1.338 212 I HN 0.392 nan 8.210 nan 0.000 0.456 213 Q N 3.120 122.825 119.800 -0.159 0.000 2.049 213 Q HA -0.028 4.313 4.340 0.001 0.000 0.198 213 Q C -0.556 175.305 176.000 -0.231 0.000 0.971 213 Q CA 1.781 57.441 55.803 -0.238 0.000 0.833 213 Q CB 0.064 28.555 28.738 -0.412 0.000 0.896 213 Q HN 0.949 nan 8.270 nan 0.000 0.434 214 H N -3.710 115.289 119.070 -0.117 0.000 2.987 214 H HA 0.412 4.968 4.556 0.001 0.000 0.316 214 H C -1.867 173.422 175.328 -0.066 0.000 1.380 214 H CA -1.423 54.562 56.048 -0.105 0.000 1.160 214 H CB 0.713 30.363 29.762 -0.186 0.000 1.865 214 H HN 0.093 nan 8.280 nan 0.000 0.521 215 C N 1.727 121.136 119.300 0.182 0.000 2.369 215 C HA 0.533 4.993 4.460 0.001 0.000 0.322 215 C C -0.423 174.616 174.990 0.081 0.000 1.258 215 C CA -0.224 58.873 59.018 0.132 0.000 1.487 215 C CB -0.105 27.735 27.740 0.166 0.000 2.165 215 C HN 0.859 nan 8.230 nan 0.000 0.483 216 E N 2.601 122.819 120.200 0.031 0.000 2.259 216 E HA 0.261 4.612 4.350 0.001 0.000 0.281 216 E C -0.183 176.382 176.600 -0.059 0.000 1.027 216 E CA 0.180 56.562 56.400 -0.029 0.000 0.838 216 E CB 0.734 30.401 29.700 -0.054 0.000 1.066 216 E HN 0.757 nan 8.360 nan 0.000 0.401 217 E N 2.937 123.118 120.200 -0.032 0.000 2.272 217 E HA -0.191 4.159 4.350 0.001 0.000 0.160 217 E C -1.951 174.598 176.600 -0.085 0.000 1.627 217 E CA -0.005 56.373 56.400 -0.035 0.000 0.641 217 E CB -0.089 29.579 29.700 -0.054 0.000 1.060 217 E HN 0.331 nan 8.360 nan 0.000 0.324 218 P HA -0.062 nan 4.420 nan 0.000 0.220 218 P C 0.617 177.937 177.300 0.033 0.000 1.152 218 P CA 1.445 64.548 63.100 0.005 0.000 0.812 218 P CB 0.132 32.019 31.700 0.311 0.000 0.792 219 V N -4.221 115.735 119.914 0.071 0.000 3.155 219 V HA 0.611 4.731 4.120 0.001 0.000 0.313 219 V C 0.188 176.315 176.094 0.055 0.000 1.162 219 V CA -1.389 60.962 62.300 0.085 0.000 1.048 219 V CB 1.040 32.936 31.823 0.122 0.000 1.092 219 V HN -0.028 nan 8.190 nan 0.000 0.447 220 S N 0.976 116.713 115.700 0.061 0.000 2.593 220 S HA 0.016 4.486 4.470 0.001 0.000 0.300 220 S C 1.518 176.171 174.600 0.089 0.000 1.267 220 S CA 0.625 58.862 58.200 0.062 0.000 1.065 220 S CB 0.153 63.391 63.200 0.063 0.000 0.807 220 S HN 1.097 nan 8.310 nan 0.000 0.499 221 R N 4.135 124.687 120.500 0.087 0.000 2.200 221 R HA -0.124 4.217 4.340 0.001 0.000 0.234 221 R C 1.039 177.454 176.300 0.192 0.000 1.127 221 R CA 1.559 57.730 56.100 0.118 0.000 0.989 221 R CB -0.633 29.713 30.300 0.076 0.000 0.869 221 R HN 0.557 nan 8.270 nan 0.000 0.459 222 N N 1.087 119.875 118.700 0.148 0.000 2.396 222 N HA -0.023 4.718 4.740 0.001 0.000 0.180 222 N C 1.024 176.606 175.510 0.120 0.000 1.028 222 N CA 0.870 54.011 53.050 0.153 0.000 0.893 222 N CB 0.110 38.652 38.487 0.093 0.000 0.967 222 N HN 0.327 nan 8.380 nan 0.000 0.440 223 L N 1.327 122.606 121.223 0.094 0.000 2.984 223 L HA 0.171 4.511 4.340 0.001 0.000 0.246 223 L C 1.046 177.916 176.870 0.000 0.000 1.268 223 L CA -0.373 54.472 54.840 0.008 0.000 1.054 223 L CB -0.454 41.622 42.059 0.028 0.000 1.393 223 L HN 0.123 nan 8.230 nan 0.000 0.532 224 Y N -1.013 119.315 120.300 0.046 0.000 2.384 224 Y HA -0.212 4.338 4.550 0.001 0.000 0.289 224 Y C 2.397 178.329 175.900 0.052 0.000 1.152 224 Y CA 1.227 59.357 58.100 0.051 0.000 1.258 224 Y CB -1.243 37.248 38.460 0.052 0.000 0.979 224 Y HN 0.300 nan 8.280 nan 0.000 0.549 225 T N -2.219 111.973 114.554 -0.603 0.000 2.995 225 T HA 0.098 4.449 4.350 0.001 0.000 0.269 225 T C 1.794 176.414 174.700 -0.133 0.000 1.091 225 T CA 0.714 62.569 62.100 -0.408 0.000 1.128 225 T CB -0.517 68.076 68.868 -0.457 0.000 0.891 225 T HN 0.492 nan 8.240 nan 0.000 0.492 226 A N 0.577 123.348 122.820 -0.081 0.000 2.251 226 A HA 0.475 4.796 4.320 0.001 0.000 0.209 226 A C 2.154 179.756 177.584 0.030 0.000 1.187 226 A CA -0.063 51.965 52.037 -0.014 0.000 0.823 226 A CB -0.670 18.329 19.000 -0.002 0.000 0.846 226 A HN 0.516 nan 8.150 nan 0.000 0.486 227 L N -0.178 121.078 121.223 0.056 0.000 2.017 227 L HA -0.116 4.225 4.340 0.001 0.000 0.208 227 L C -0.504 176.408 176.870 0.071 0.000 1.073 227 L CA 1.501 56.393 54.840 0.087 0.000 0.745 227 L CB -1.335 40.804 42.059 0.133 0.000 0.894 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 P HA -0.220 nan 4.420 nan 0.000 0.216 228 P C 1.399 178.721 177.300 0.037 0.000 1.150 228 P CA 1.392 64.523 63.100 0.051 0.000 0.837 228 P CB -0.030 31.698 31.700 0.047 0.000 0.786 229 K N -0.003 120.416 120.400 0.030 0.000 2.057 229 K HA -0.126 4.195 4.320 0.001 0.000 0.207 229 K C 1.952 178.569 176.600 0.028 0.000 1.049 229 K CA 1.363 57.664 56.287 0.023 0.000 0.931 229 K CB -0.481 32.029 32.500 0.016 0.000 0.714 229 K HN 0.087 nan 8.250 nan 0.000 0.440 230 I N 0.436 121.030 120.570 0.040 0.000 2.286 230 I HA -0.216 3.955 4.170 0.001 0.000 0.245 230 I C 2.725 178.869 176.117 0.045 0.000 1.104 230 I CA 0.796 62.124 61.300 0.046 0.000 1.397 230 I CB -0.372 37.671 38.000 0.071 0.000 1.072 230 I HN 0.235 nan 8.210 nan 0.000 0.417 231 R N 1.222 121.751 120.500 0.048 0.000 2.117 231 R HA -0.231 4.110 4.340 0.001 0.000 0.243 231 R C 2.162 178.480 176.300 0.030 0.000 1.143 231 R CA 1.816 57.941 56.100 0.042 0.000 0.968 231 R CB -0.075 30.250 30.300 0.041 0.000 0.863 231 R HN 0.479 nan 8.270 nan 0.000 0.444 232 Q N -1.010 118.806 119.800 0.026 0.000 2.212 232 Q HA 0.044 4.385 4.340 0.001 0.000 0.199 232 Q C 1.918 177.926 176.000 0.014 0.000 0.950 232 Q CA 1.044 56.858 55.803 0.018 0.000 0.863 232 Q CB 0.219 28.967 28.738 0.017 0.000 0.944 232 Q HN 0.394 nan 8.270 nan 0.000 0.465 233 A N -0.263 122.565 122.820 0.014 0.000 2.119 233 A HA 0.006 4.327 4.320 0.001 0.000 0.216 233 A C 0.686 178.274 177.584 0.006 0.000 1.152 233 A CA 0.263 52.304 52.037 0.007 0.000 0.708 233 A CB 0.097 19.099 19.000 0.004 0.000 0.805 233 A HN 0.337 nan 8.150 nan 0.000 0.460 234 C N -1.910 117.398 119.300 0.014 0.000 2.507 234 C HA 0.606 5.066 4.460 0.001 0.000 0.319 234 C C 1.506 176.508 174.990 0.020 0.000 1.208 234 C CA -0.732 58.295 59.018 0.016 0.000 1.619 234 C CB 1.519 29.274 27.740 0.025 0.000 2.230 234 C HN 0.680 nan 8.230 nan 0.000 0.492 235 R N 1.283 121.793 120.500 0.017 0.000 2.062 235 R HA 0.240 4.581 4.340 0.001 0.000 0.226 235 R C 0.514 176.830 176.300 0.027 0.000 1.125 235 R CA 0.776 56.887 56.100 0.018 0.000 0.966 235 R CB -0.167 30.140 30.300 0.012 0.000 0.861 235 R HN 0.763 nan 8.270 nan 0.000 0.433 236 I N 3.401 123.991 120.570 0.033 0.000 2.828 236 I HA -0.051 4.120 4.170 0.001 0.000 0.292 236 I C -1.957 174.193 176.117 0.055 0.000 1.206 236 I CA -1.218 60.109 61.300 0.045 0.000 1.420 236 I CB 0.270 38.305 38.000 0.058 0.000 1.368 236 I HN 0.077 nan 8.210 nan 0.000 0.556 237 P HA 0.176 nan 4.420 nan 0.000 0.271 237 P C -0.591 176.751 177.300 0.071 0.000 1.216 237 P CA -0.155 62.979 63.100 0.057 0.000 0.776 237 P CB 0.507 32.244 31.700 0.062 0.000 0.881 238 I N -0.392 120.205 120.570 0.046 0.000 2.441 238 I HA 0.634 4.805 4.170 0.001 0.000 0.295 238 I C -0.562 175.554 176.117 -0.001 0.000 0.994 238 I CA -1.205 60.124 61.300 0.049 0.000 1.144 238 I CB 1.906 39.950 38.000 0.074 0.000 1.314 238 I HN 0.232 nan 8.210 nan 0.000 0.445 239 M N 5.897 125.479 119.600 -0.029 0.000 2.167 239 M HA 0.676 5.156 4.480 0.001 0.000 0.333 239 M C -0.618 175.686 176.300 0.007 0.000 1.030 239 M CA -0.447 54.807 55.300 -0.077 0.000 0.963 239 M CB 1.570 34.006 32.600 -0.273 0.000 1.589 239 M HN 0.902 nan 8.290 nan 0.000 0.431 240 A N 3.833 126.712 122.820 0.098 0.000 2.409 240 A HA 0.250 4.571 4.320 0.001 0.000 0.267 240 A C -0.137 177.482 177.584 0.059 0.000 1.127 240 A CA -0.287 51.819 52.037 0.114 0.000 0.795 240 A CB 0.217 19.342 19.000 0.208 0.000 1.061 240 A HN 0.980 nan 8.150 nan 0.000 0.502 241 D N 1.397 121.797 120.400 -0.001 0.000 2.949 241 D HA 0.002 4.643 4.640 0.001 0.000 0.247 241 D C 1.347 177.622 176.300 -0.041 0.000 1.552 241 D CA 0.532 54.507 54.000 -0.042 0.000 1.231 241 D CB -0.095 40.656 40.800 -0.082 0.000 0.990 241 D HN 0.503 nan 8.370 nan 0.000 0.270 242 E N 0.224 120.404 120.200 -0.034 0.000 2.219 242 E HA -0.077 4.273 4.350 0.001 0.000 0.198 242 E C 2.013 178.605 176.600 -0.013 0.000 0.998 242 E CA 1.087 57.480 56.400 -0.012 0.000 0.818 242 E CB -0.106 29.595 29.700 0.001 0.000 0.741 242 E HN 0.045 nan 8.360 nan 0.000 0.477 243 S N -0.879 114.815 115.700 -0.010 0.000 2.489 243 S HA -0.015 4.456 4.470 0.001 0.000 0.228 243 S C 0.577 175.118 174.600 -0.099 0.000 0.995 243 S CA 0.220 58.405 58.200 -0.024 0.000 0.934 243 S CB 0.103 63.331 63.200 0.046 0.000 0.771 243 S HN 0.341 nan 8.310 nan 0.000 0.522 244 C N 1.031 120.263 119.300 -0.113 0.000 2.409 244 C HA 0.546 5.006 4.460 0.001 0.000 0.297 244 C C 1.323 176.205 174.990 -0.180 0.000 1.083 244 C CA -0.945 57.934 59.018 -0.232 0.000 1.515 244 C CB -1.520 25.970 27.740 -0.418 0.000 1.869 244 C HN 0.584 nan 8.230 nan 0.000 0.413 245 C N 3.292 122.514 119.300 -0.129 0.000 2.519 245 C HA 0.258 4.719 4.460 0.001 0.000 0.297 245 C C 1.130 176.081 174.990 -0.065 0.000 1.414 245 C CA 0.409 59.391 59.018 -0.060 0.000 1.893 245 C CB -0.921 26.810 27.740 -0.015 0.000 2.134 245 C HN 0.962 nan 8.230 nan 0.000 0.580 246 N N 0.192 118.857 118.700 -0.059 0.000 2.815 246 N HA 0.259 5.000 4.740 0.001 0.000 0.315 246 N C 0.616 176.064 175.510 -0.103 0.000 1.320 246 N CA 0.262 53.288 53.050 -0.040 0.000 0.846 246 N CB 0.220 38.742 38.487 0.059 0.000 1.344 246 N HN 0.166 nan 8.380 nan 0.000 0.593 247 S N -0.932 114.679 115.700 -0.149 0.000 2.382 247 S HA -0.131 4.340 4.470 0.001 0.000 0.228 247 S C 1.422 175.880 174.600 -0.236 0.000 1.027 247 S CA 0.662 58.718 58.200 -0.240 0.000 0.991 247 S CB -0.956 62.053 63.200 -0.320 0.000 0.823 247 S HN 0.453 nan 8.310 nan 0.000 0.469 248 F N 2.899 122.816 119.950 -0.055 0.000 2.069 248 F HA -0.057 4.470 4.527 0.001 0.000 0.298 248 F C 2.517 178.269 175.800 -0.079 0.000 1.113 248 F CA 1.524 59.497 58.000 -0.045 0.000 1.214 248 F CB -0.908 38.076 39.000 -0.027 0.000 0.978 248 F HN 0.161 nan 8.300 nan 0.000 0.474 249 D N 0.247 120.687 120.400 0.067 0.000 2.133 249 D HA -0.211 4.429 4.640 0.001 0.000 0.195 249 D C 2.324 178.542 176.300 -0.136 0.000 0.997 249 D CA 1.595 55.541 54.000 -0.091 0.000 0.840 249 D CB -0.710 40.004 40.800 -0.143 0.000 0.947 249 D HN 0.284 nan 8.370 nan 0.000 0.452 250 A N 0.814 123.517 122.820 -0.195 0.000 1.877 250 A HA -0.218 4.103 4.320 0.001 0.000 0.216 250 A C 2.166 179.778 177.584 0.047 0.000 1.186 250 A CA 1.858 53.749 52.037 -0.244 0.000 0.620 250 A CB -0.655 18.137 19.000 -0.348 0.000 0.822 250 A HN 0.260 nan 8.150 nan 0.000 0.443 251 E N -0.532 119.682 120.200 0.024 0.000 2.058 251 E HA -0.249 4.101 4.350 0.001 0.000 0.194 251 E C 2.299 178.955 176.600 0.094 0.000 0.997 251 E CA 1.400 57.841 56.400 0.067 0.000 0.801 251 E CB -0.138 29.589 29.700 0.045 0.000 0.746 251 E HN 0.555 nan 8.360 nan 0.000 0.450 252 R N 0.030 120.578 120.500 0.080 0.000 2.081 252 R HA -0.129 4.211 4.340 0.001 0.000 0.235 252 R C 2.456 178.831 176.300 0.124 0.000 1.131 252 R CA 1.272 57.427 56.100 0.092 0.000 0.960 252 R CB -0.160 30.164 30.300 0.040 0.000 0.856 252 R HN 0.250 nan 8.270 nan 0.000 0.436 253 L N 0.107 121.399 121.223 0.115 0.000 2.056 253 L HA -0.158 4.183 4.340 0.001 0.000 0.207 253 L C 2.338 179.325 176.870 0.194 0.000 1.078 253 L CA 1.084 56.036 54.840 0.187 0.000 0.749 253 L CB -0.278 41.924 42.059 0.239 0.000 0.901 253 L HN 0.251 nan 8.230 nan 0.000 0.433 254 I N -0.545 120.144 120.570 0.198 0.000 2.179 254 I HA -0.329 3.842 4.170 0.001 0.000 0.242 254 I C 2.658 178.837 176.117 0.103 0.000 1.088 254 I CA 1.212 62.595 61.300 0.138 0.000 1.357 254 I CB -0.217 37.866 38.000 0.137 0.000 1.051 254 I HN 0.322 nan 8.210 nan 0.000 0.409 255 Q N 1.169 121.033 119.800 0.107 0.000 2.112 255 Q HA -0.214 4.127 4.340 0.001 0.000 0.206 255 Q C 1.917 177.970 176.000 0.089 0.000 0.987 255 Q CA 1.969 57.827 55.803 0.092 0.000 0.858 255 Q CB -0.137 28.660 28.738 0.098 0.000 0.905 255 Q HN 0.754 nan 8.270 nan 0.000 0.420 256 I N -2.813 117.823 120.570 0.109 0.000 3.904 256 I HA 0.175 4.346 4.170 0.001 0.000 0.333 256 I C -0.630 175.539 176.117 0.087 0.000 1.361 256 I CA -0.208 61.151 61.300 0.099 0.000 1.116 256 I CB -0.085 37.989 38.000 0.123 0.000 1.028 256 I HN 0.124 nan 8.210 nan 0.000 0.398 257 Q N 1.296 121.145 119.800 0.083 0.000 2.431 257 Q HA -0.244 4.096 4.340 0.001 0.000 0.344 257 Q C 1.283 177.327 176.000 0.073 0.000 1.384 257 Q CA 0.402 56.244 55.803 0.065 0.000 0.984 257 Q CB -0.923 27.842 28.738 0.045 0.000 1.204 257 Q HN 0.814 nan 8.270 nan 0.000 0.392 258 A N -0.668 122.216 122.820 0.106 0.000 2.016 258 A HA 0.128 4.449 4.320 0.001 0.000 0.217 258 A C 0.962 178.604 177.584 0.096 0.000 1.162 258 A CA 1.259 53.370 52.037 0.123 0.000 0.662 258 A CB 0.210 19.326 19.000 0.194 0.000 0.812 258 A HN 0.992 nan 8.150 nan 0.000 0.450 259 C N -4.129 115.211 119.300 0.067 0.000 3.321 259 C HA 0.635 5.096 4.460 0.001 0.000 0.329 259 C C 0.139 175.102 174.990 -0.046 0.000 1.394 259 C CA -0.391 58.645 59.018 0.031 0.000 1.291 259 C CB 0.761 28.541 27.740 0.068 0.000 1.606 259 C HN 0.304 nan 8.230 nan 0.000 0.463 260 D N 0.916 121.280 120.400 -0.060 0.000 2.277 260 D HA 0.127 4.768 4.640 0.001 0.000 0.209 260 D C 0.848 177.043 176.300 -0.176 0.000 0.970 260 D CA 1.553 55.501 54.000 -0.086 0.000 0.874 260 D CB 0.491 41.272 40.800 -0.033 0.000 0.982 260 D HN 0.896 nan 8.370 nan 0.000 0.504 261 S N -0.637 114.936 115.700 -0.212 0.000 2.607 261 S HA 0.589 5.060 4.470 0.001 0.000 0.273 261 S C -1.041 173.435 174.600 -0.206 0.000 1.148 261 S CA -0.939 57.091 58.200 -0.283 0.000 0.833 261 S CB 1.657 64.746 63.200 -0.185 0.000 1.130 261 S HN -0.154 nan 8.310 nan 0.000 0.470 262 F N 1.566 121.471 119.950 -0.075 0.000 2.470 262 F HA 0.595 5.123 4.527 0.001 0.000 0.329 262 F C 0.519 176.258 175.800 -0.102 0.000 1.072 262 F CA -1.536 56.419 58.000 -0.075 0.000 0.989 262 F CB 1.276 40.249 39.000 -0.046 0.000 1.193 262 F HN 0.680 nan 8.300 nan 0.000 0.481 263 N N 2.760 121.532 118.700 0.120 0.000 2.546 263 N HA 0.221 4.962 4.740 0.001 0.000 0.238 263 N C -1.468 174.051 175.510 0.015 0.000 0.984 263 N CA -0.415 52.644 53.050 0.016 0.000 0.935 263 N CB 0.611 39.067 38.487 -0.052 0.000 1.122 263 N HN 0.551 nan 8.380 nan 0.000 0.510 264 L N 3.541 124.789 121.223 0.042 0.000 2.319 264 L HA 0.408 4.749 4.340 0.001 0.000 0.280 264 L C -0.434 176.463 176.870 0.045 0.000 1.099 264 L CA 0.312 55.171 54.840 0.033 0.000 0.828 264 L CB 0.225 42.319 42.059 0.059 0.000 1.150 264 L HN 0.370 nan 8.230 nan 0.000 0.442 265 K N 5.632 126.056 120.400 0.040 0.000 2.482 265 K HA 0.315 4.636 4.320 0.001 0.000 0.251 265 K C 0.537 177.196 176.600 0.098 0.000 0.936 265 K CA -0.717 55.613 56.287 0.072 0.000 0.791 265 K CB 2.101 34.645 32.500 0.074 0.000 1.213 265 K HN 0.582 nan 8.250 nan 0.000 0.428 266 L N 0.807 122.076 121.223 0.077 0.000 2.083 266 L HA -0.227 4.113 4.340 0.001 0.000 0.209 266 L C 2.118 179.045 176.870 0.095 0.000 1.083 266 L CA 1.565 56.442 54.840 0.061 0.000 0.752 266 L CB -0.618 41.453 42.059 0.021 0.000 0.899 266 L HN 0.707 nan 8.230 nan 0.000 0.433 267 S N 0.131 115.927 115.700 0.160 0.000 2.370 267 S HA -0.225 4.246 4.470 0.001 0.000 0.226 267 S C 1.870 176.594 174.600 0.206 0.000 1.033 267 S CA 1.205 59.506 58.200 0.168 0.000 1.011 267 S CB -0.344 63.016 63.200 0.268 0.000 0.852 267 S HN 0.432 nan 8.310 nan 0.000 0.457 268 K N 1.581 122.140 120.400 0.264 0.000 2.155 268 K HA 0.020 4.340 4.320 0.001 0.000 0.203 268 K C 2.199 178.851 176.600 0.085 0.000 1.052 268 K CA 1.388 57.786 56.287 0.184 0.000 0.948 268 K CB -0.230 32.359 32.500 0.149 0.000 0.728 268 K HN 0.598 nan 8.250 nan 0.000 0.448 269 S N -0.216 115.522 115.700 0.065 0.000 2.605 269 S HA 0.330 4.801 4.470 0.001 0.000 0.217 269 S C 0.906 175.529 174.600 0.039 0.000 0.958 269 S CA 0.174 58.392 58.200 0.031 0.000 0.919 269 S CB 0.526 63.732 63.200 0.010 0.000 0.780 269 S HN 0.279 nan 8.310 nan 0.000 0.507 270 A N -0.400 122.450 122.820 0.049 0.000 2.887 270 A HA 0.255 4.576 4.320 0.001 0.000 0.257 270 A C 1.164 178.790 177.584 0.071 0.000 1.372 270 A CA 0.730 52.795 52.037 0.047 0.000 0.879 270 A CB -1.861 17.157 19.000 0.029 0.000 1.082 270 A HN 2.272 nan 8.150 nan 0.000 0.703 271 G N -2.638 106.204 108.800 0.070 0.000 2.334 271 G HA2 0.302 4.262 3.960 0.001 0.000 0.315 271 G HA3 0.302 4.262 3.960 0.001 0.000 0.315 271 G C 0.359 175.287 174.900 0.047 0.000 1.284 271 G CA -0.218 44.934 45.100 0.086 0.000 0.985 271 G HN 0.814 nan 8.290 nan 0.000 0.504 272 I N 0.682 121.260 120.570 0.013 0.000 2.286 272 I HA -0.089 4.082 4.170 0.001 0.000 0.245 272 I C 3.066 179.155 176.117 -0.046 0.000 1.104 272 I CA 2.015 63.228 61.300 -0.146 0.000 1.397 272 I CB -0.512 37.125 38.000 -0.605 0.000 1.072 272 I HN 0.666 nan 8.210 nan 0.000 0.417 273 T N 0.537 115.183 114.554 0.153 0.000 2.624 273 T HA -0.286 4.064 4.350 0.001 0.000 0.268 273 T C 1.696 176.441 174.700 0.075 0.000 1.041 273 T CA 2.328 64.546 62.100 0.197 0.000 1.159 273 T CB -0.503 68.502 68.868 0.227 0.000 0.863 273 T HN 0.307 nan 8.240 nan 0.000 0.434 274 N N 0.699 119.428 118.700 0.049 0.000 2.354 274 N HA 0.129 4.870 4.740 0.001 0.000 0.179 274 N C 1.879 177.377 175.510 -0.021 0.000 1.021 274 N CA 0.862 53.913 53.050 0.001 0.000 0.887 274 N CB -0.342 38.145 38.487 -0.000 0.000 0.974 274 N HN 0.354 nan 8.380 nan 0.000 0.437 275 A N 0.617 123.432 122.820 -0.009 0.000 1.940 275 A HA -0.121 4.200 4.320 0.001 0.000 0.219 275 A C 2.118 179.693 177.584 -0.016 0.000 1.176 275 A CA 1.052 53.080 52.037 -0.015 0.000 0.631 275 A CB -0.813 18.182 19.000 -0.009 0.000 0.814 275 A HN 0.371 nan 8.150 nan 0.000 0.446 276 L N -0.425 120.788 121.223 -0.017 0.000 2.083 276 L HA -0.215 4.125 4.340 0.001 0.000 0.209 276 L C 2.416 179.277 176.870 -0.016 0.000 1.083 276 L CA 1.223 56.056 54.840 -0.012 0.000 0.752 276 L CB -0.678 41.378 42.059 -0.005 0.000 0.899 276 L HN 0.406 nan 8.230 nan 0.000 0.433 277 N N 0.486 119.167 118.700 -0.031 0.000 2.084 277 N HA -0.155 4.586 4.740 0.001 0.000 0.190 277 N C 1.928 177.409 175.510 -0.048 0.000 1.030 277 N CA 1.451 54.468 53.050 -0.054 0.000 0.849 277 N CB -0.201 38.227 38.487 -0.098 0.000 1.012 277 N HN 0.315 nan 8.380 nan 0.000 0.423 278 I N 1.087 121.624 120.570 -0.054 0.000 2.208 278 I HA -0.254 3.916 4.170 0.001 0.000 0.245 278 I C 2.055 178.200 176.117 0.046 0.000 1.097 278 I CA 0.934 62.209 61.300 -0.042 0.000 1.363 278 I CB -0.229 37.714 38.000 -0.096 0.000 1.051 278 I HN 0.066 nan 8.210 nan 0.000 0.413 279 I N 0.285 120.875 120.570 0.034 0.000 2.179 279 I HA -0.300 3.871 4.170 0.001 0.000 0.242 279 I C 2.759 178.893 176.117 0.028 0.000 1.088 279 I CA 1.164 62.493 61.300 0.047 0.000 1.357 279 I CB -0.332 37.686 38.000 0.031 0.000 1.051 279 I HN 0.151 nan 8.210 nan 0.000 0.409 280 R N 1.428 121.932 120.500 0.006 0.000 2.094 280 R HA -0.190 4.150 4.340 0.001 0.000 0.239 280 R C 2.200 178.494 176.300 -0.010 0.000 1.137 280 R CA 1.839 57.933 56.100 -0.010 0.000 0.943 280 R CB -0.707 29.581 30.300 -0.020 0.000 0.850 280 R HN 0.253 nan 8.270 nan 0.000 0.433 281 L N -0.170 121.061 121.223 0.013 0.000 2.013 281 L HA -0.215 4.126 4.340 0.001 0.000 0.212 281 L C 2.618 179.516 176.870 0.047 0.000 1.073 281 L CA 1.599 56.462 54.840 0.037 0.000 0.753 281 L CB -0.799 41.305 42.059 0.076 0.000 0.890 281 L HN 0.415 nan 8.230 nan 0.000 0.432 282 A N -0.226 122.656 122.820 0.103 0.000 1.908 282 A HA -0.255 4.066 4.320 0.001 0.000 0.218 282 A C 2.151 179.692 177.584 -0.071 0.000 1.181 282 A CA 1.962 54.017 52.037 0.030 0.000 0.627 282 A CB -0.507 18.551 19.000 0.097 0.000 0.818 282 A HN 0.495 nan 8.150 nan 0.000 0.445 283 E N -0.515 119.644 120.200 -0.069 0.000 2.023 283 E HA -0.248 4.103 4.350 0.001 0.000 0.196 283 E C 2.277 178.706 176.600 -0.285 0.000 1.003 283 E CA 1.536 57.854 56.400 -0.136 0.000 0.809 283 E CB -0.254 29.394 29.700 -0.087 0.000 0.755 283 E HN 0.735 nan 8.360 nan 0.000 0.449 284 Q N -0.392 119.284 119.800 -0.207 0.000 2.297 284 Q HA -0.100 4.240 4.340 0.001 0.000 0.208 284 Q C 1.376 177.199 176.000 -0.295 0.000 0.981 284 Q CA 1.141 56.803 55.803 -0.237 0.000 0.876 284 Q CB 0.068 28.746 28.738 -0.099 0.000 0.921 284 Q HN 0.172 nan 8.270 nan 0.000 0.446 285 A N -0.397 122.293 122.820 -0.216 0.000 2.500 285 A HA 0.066 4.387 4.320 0.001 0.000 0.267 285 A C -0.602 176.954 177.584 -0.046 0.000 1.290 285 A CA -0.406 51.575 52.037 -0.094 0.000 0.928 285 A CB -0.097 18.878 19.000 -0.040 0.000 1.066 285 A HN 0.389 nan 8.150 nan 0.000 0.516 286 H N -1.158 117.888 119.070 -0.040 0.000 2.626 286 H HA -0.164 4.393 4.556 0.001 0.000 0.317 286 H C -0.214 175.071 175.328 -0.072 0.000 1.140 286 H CA 1.259 57.280 56.048 -0.045 0.000 1.134 286 H CB -1.483 28.260 29.762 -0.032 0.000 1.486 286 H HN 0.570 nan 8.280 nan 0.000 0.417 287 M N 2.016 121.579 119.600 -0.061 0.000 2.167 287 M HA 0.258 4.739 4.480 0.001 0.000 0.333 287 M C -2.063 174.167 176.300 -0.115 0.000 1.030 287 M CA -1.544 53.672 55.300 -0.140 0.000 0.963 287 M CB 2.058 34.458 32.600 -0.335 0.000 1.589 287 M HN -0.125 nan 8.290 nan 0.000 0.431 288 P HA 0.081 nan 4.420 nan 0.000 0.266 288 P C -1.027 176.259 177.300 -0.024 0.000 1.195 288 P CA -0.158 62.929 63.100 -0.023 0.000 0.768 288 P CB 0.666 32.435 31.700 0.114 0.000 0.838 289 V N 3.559 123.464 119.914 -0.016 0.000 2.555 289 V HA 0.316 4.437 4.120 0.001 0.000 0.302 289 V C 0.270 176.368 176.094 0.006 0.000 1.038 289 V CA -0.538 61.777 62.300 0.025 0.000 0.887 289 V CB 1.601 33.451 31.823 0.046 0.000 0.991 289 V HN 0.546 nan 8.190 nan 0.000 0.434 290 Q N 3.237 123.053 119.800 0.027 0.000 2.307 290 Q HA 0.625 4.965 4.340 0.001 0.000 0.262 290 Q C -1.478 174.508 176.000 -0.022 0.000 0.961 290 Q CA -0.478 55.309 55.803 -0.026 0.000 0.882 290 Q CB 1.994 30.712 28.738 -0.033 0.000 1.264 290 Q HN 0.588 nan 8.270 nan 0.000 0.446 291 V N 3.815 123.707 119.914 -0.036 0.000 2.465 291 V HA 0.724 4.845 4.120 0.001 0.000 0.279 291 V C 0.591 176.828 176.094 0.237 0.000 1.045 291 V CA 0.179 62.570 62.300 0.153 0.000 0.938 291 V CB 0.984 33.014 31.823 0.345 0.000 0.986 291 V HN 0.958 nan 8.190 nan 0.000 0.467 292 G N 2.321 111.285 108.800 0.275 0.000 3.085 292 G HA2 0.904 4.864 3.960 0.001 0.000 0.264 292 G HA3 0.904 4.864 3.960 0.001 0.000 0.264 292 G C -0.329 174.725 174.900 0.257 0.000 1.206 292 G CA -0.075 45.217 45.100 0.321 0.000 0.809 292 G HN 1.177 nan 8.290 nan 0.000 0.592 293 G N -2.195 106.660 108.800 0.091 0.000 2.348 293 G HA2 0.510 4.470 3.960 0.001 0.000 0.296 293 G HA3 0.510 4.470 3.960 0.001 0.000 0.296 293 G C -1.015 173.719 174.900 -0.277 0.000 1.258 293 G CA -0.373 44.657 45.100 -0.116 0.000 0.868 293 G HN 0.441 nan 8.290 nan 0.000 0.488 294 F N -1.306 118.689 119.950 0.076 0.000 2.186 294 F HA 0.592 5.120 4.527 0.001 0.000 0.195 294 F C 1.286 177.213 175.800 0.211 0.000 1.284 294 F CA -0.258 57.815 58.000 0.122 0.000 1.259 294 F CB 0.008 39.118 39.000 0.184 0.000 1.795 294 F HN 0.155 nan 8.300 nan 0.000 0.270 295 L N 0.638 122.154 121.223 0.488 0.000 3.141 295 L HA 0.302 4.643 4.340 0.001 0.000 0.267 295 L C -0.709 176.456 176.870 0.491 0.000 1.281 295 L CA 0.009 55.102 54.840 0.421 0.000 1.037 295 L CB -0.653 41.608 42.059 0.336 0.000 1.407 295 L HN 0.119 nan 8.230 nan 0.000 0.566 296 E N -0.157 120.274 120.200 0.385 0.000 2.437 296 E HA 0.158 4.509 4.350 0.001 0.000 0.263 296 E C 0.922 177.785 176.600 0.438 0.000 1.030 296 E CA 0.240 56.809 56.400 0.282 0.000 0.934 296 E CB 0.438 30.066 29.700 -0.119 0.000 0.943 296 E HN 0.348 nan 8.360 nan 0.000 0.444 297 S N 2.491 118.411 115.700 0.367 0.000 2.632 297 S HA 0.080 4.550 4.470 0.001 0.000 0.254 297 S C 1.012 175.676 174.600 0.106 0.000 1.291 297 S CA -0.322 57.947 58.200 0.115 0.000 0.974 297 S CB 0.575 63.940 63.200 0.275 0.000 1.016 297 S HN 0.548 nan 8.310 nan 0.000 0.579 298 R N -0.573 119.900 120.500 -0.045 0.000 2.241 298 R HA -0.001 4.340 4.340 0.001 0.000 0.224 298 R C 2.137 178.430 176.300 -0.012 0.000 1.101 298 R CA 0.973 57.083 56.100 0.017 0.000 0.995 298 R CB -0.774 29.514 30.300 -0.021 0.000 0.870 298 R HN 0.652 nan 8.270 nan 0.000 0.463 299 L N -0.134 121.046 121.223 -0.072 0.000 2.027 299 L HA -0.045 4.295 4.340 0.001 0.000 0.206 299 L C 2.266 179.115 176.870 -0.035 0.000 1.074 299 L CA 1.827 56.590 54.840 -0.128 0.000 0.745 299 L CB -0.595 41.300 42.059 -0.273 0.000 0.898 299 L HN 0.171 nan 8.230 nan 0.000 0.433 300 G N -0.814 107.986 108.800 0.000 0.000 2.421 300 G HA2 -0.295 3.666 3.960 0.001 0.000 0.216 300 G HA3 -0.295 3.666 3.960 0.001 0.000 0.216 300 G C 1.307 176.079 174.900 -0.214 0.000 1.171 300 G CA 0.882 45.926 45.100 -0.093 0.000 0.775 300 G HN 0.385 nan 8.290 nan 0.000 0.543 301 F N 1.329 121.193 119.950 -0.142 0.000 2.407 301 F HA 0.047 4.574 4.527 0.001 0.000 0.299 301 F C 2.970 178.521 175.800 -0.415 0.000 1.097 301 F CA 1.317 59.109 58.000 -0.346 0.000 1.422 301 F CB -0.338 38.444 39.000 -0.364 0.000 1.067 301 F HN 0.027 nan 8.300 nan 0.000 0.539 302 T N -0.253 114.252 114.554 -0.081 0.000 2.746 302 T HA -0.191 4.160 4.350 0.001 0.000 0.267 302 T C 2.363 177.083 174.700 0.035 0.000 1.039 302 T CA 1.270 63.324 62.100 -0.078 0.000 1.142 302 T CB -0.558 68.299 68.868 -0.018 0.000 0.866 302 T HN 0.294 nan 8.240 nan 0.000 0.444 303 A N 1.676 124.519 122.820 0.038 0.000 1.865 303 A HA 0.063 4.383 4.320 0.001 0.000 0.217 303 A C 2.682 180.281 177.584 0.025 0.000 1.191 303 A CA 2.050 54.129 52.037 0.069 0.000 0.623 303 A CB -1.295 17.709 19.000 0.007 0.000 0.826 303 A HN 0.509 nan 8.150 nan 0.000 0.444 304 A N -0.178 122.584 122.820 -0.096 0.000 1.892 304 A HA 0.048 4.369 4.320 0.001 0.000 0.218 304 A C 2.539 180.117 177.584 -0.009 0.000 1.188 304 A CA 2.598 54.589 52.037 -0.077 0.000 0.631 304 A CB -1.149 17.733 19.000 -0.197 0.000 0.822 304 A HN 1.191 nan 8.150 nan 0.000 0.447 305 A N -1.486 121.211 122.820 -0.205 0.000 1.902 305 A HA -0.193 4.128 4.320 0.001 0.000 0.217 305 A C 2.060 179.628 177.584 -0.028 0.000 1.181 305 A CA 1.591 53.573 52.037 -0.092 0.000 0.623 305 A CB -0.941 17.901 19.000 -0.264 0.000 0.818 305 A HN 0.679 nan 8.150 nan 0.000 0.443 306 H N -0.657 118.427 119.070 0.024 0.000 2.319 306 H HA -0.104 4.452 4.556 0.001 0.000 0.299 306 H C 2.292 177.687 175.328 0.113 0.000 1.092 306 H CA 1.904 58.016 56.048 0.106 0.000 1.302 306 H CB -0.392 29.438 29.762 0.112 0.000 1.373 306 H HN 0.292 nan 8.280 nan 0.000 0.497 307 V N 1.094 121.127 119.914 0.198 0.000 2.515 307 V HA -0.198 3.923 4.120 0.001 0.000 0.250 307 V C 2.733 178.918 176.094 0.153 0.000 1.058 307 V CA 1.271 63.649 62.300 0.131 0.000 1.064 307 V CB -0.914 30.952 31.823 0.073 0.000 0.675 307 V HN 0.448 nan 8.190 nan 0.000 0.461 308 A N -0.398 122.546 122.820 0.206 0.000 2.070 308 A HA -0.080 4.241 4.320 0.001 0.000 0.220 308 A C 1.957 179.657 177.584 0.193 0.000 1.159 308 A CA 1.310 53.510 52.037 0.271 0.000 0.656 308 A CB -0.433 18.851 19.000 0.474 0.000 0.800 308 A HN 0.558 nan 8.150 nan 0.000 0.453 309 L N -0.586 120.711 121.223 0.123 0.000 2.611 309 L HA 0.069 4.410 4.340 0.001 0.000 0.229 309 L C 1.524 178.455 176.870 0.101 0.000 1.137 309 L CA -0.209 54.670 54.840 0.066 0.000 0.901 309 L CB 0.299 42.333 42.059 -0.042 0.000 1.098 309 L HN 0.168 nan 8.230 nan 0.000 0.456 310 V N -1.648 118.331 119.914 0.109 0.000 2.951 310 V HA 0.005 4.126 4.120 0.001 0.000 0.255 310 V C 0.949 177.078 176.094 0.059 0.000 1.088 310 V CA 0.796 63.149 62.300 0.088 0.000 1.109 310 V CB 0.454 32.320 31.823 0.072 0.000 0.724 310 V HN 0.436 nan 8.190 nan 0.000 0.471 311 S N -1.416 114.317 115.700 0.054 0.000 2.533 311 S HA 0.400 4.871 4.470 0.001 0.000 0.271 311 S C 0.027 174.642 174.600 0.026 0.000 1.143 311 S CA -0.704 57.515 58.200 0.032 0.000 0.891 311 S CB 1.956 65.169 63.200 0.022 0.000 1.105 311 S HN 0.097 nan 8.310 nan 0.000 0.468 312 K N 1.706 122.114 120.400 0.013 0.000 2.439 312 K HA 0.071 4.391 4.320 0.001 0.000 0.197 312 K C 1.733 178.320 176.600 -0.022 0.000 1.041 312 K CA 1.101 57.390 56.287 0.002 0.000 0.970 312 K CB -0.188 32.314 32.500 0.002 0.000 0.773 312 K HN 0.630 nan 8.250 nan 0.000 0.479 313 T N 0.127 114.667 114.554 -0.023 0.000 2.995 313 T HA 0.094 4.445 4.350 0.001 0.000 0.269 313 T C 0.418 175.074 174.700 -0.074 0.000 1.091 313 T CA 0.254 62.328 62.100 -0.043 0.000 1.128 313 T CB -0.026 68.822 68.868 -0.033 0.000 0.891 313 T HN 0.043 nan 8.240 nan 0.000 0.492 314 I N 1.793 122.328 120.570 -0.057 0.000 2.416 314 I HA 0.166 4.336 4.170 0.001 0.000 0.288 314 I C 1.144 177.129 176.117 -0.220 0.000 1.051 314 I CA -0.469 60.766 61.300 -0.109 0.000 1.375 314 I CB 0.885 38.880 38.000 -0.009 0.000 1.407 314 I HN 0.375 nan 8.210 nan 0.000 0.516 315 C N 3.190 122.190 119.300 -0.499 0.000 4.150 315 C HA 0.344 4.805 4.460 0.001 0.000 0.330 315 C C -0.314 174.058 174.990 -1.030 0.000 1.905 315 C CA -0.603 58.030 59.018 -0.643 0.000 1.724 315 C CB -1.229 26.166 27.740 -0.575 0.000 3.096 315 C HN 0.574 nan 8.230 nan 0.000 0.601 316 Y N 0.424 120.254 120.300 -0.782 0.000 2.485 316 Y HA 0.730 5.280 4.550 0.001 0.000 0.345 316 Y C -0.578 174.704 175.900 -1.031 0.000 0.998 316 Y CA -1.049 56.662 58.100 -0.648 0.000 1.059 316 Y CB 1.060 39.397 38.460 -0.204 0.000 1.234 316 Y HN 0.202 nan 8.280 nan 0.000 0.461 317 Y N 0.408 120.660 120.300 -0.080 0.000 2.421 317 Y HA 0.401 4.952 4.550 0.001 0.000 0.339 317 Y C -0.970 174.646 175.900 -0.473 0.000 0.996 317 Y CA -1.366 56.434 58.100 -0.499 0.000 1.046 317 Y CB 1.968 39.983 38.460 -0.742 0.000 1.226 317 Y HN 0.485 nan 8.280 nan 0.000 0.445 318 D N 2.683 122.843 120.400 -0.399 0.000 2.404 318 D HA 0.343 4.984 4.640 0.001 0.000 0.267 318 D C -1.247 175.097 176.300 0.073 0.000 1.194 318 D CA -0.326 53.590 54.000 -0.140 0.000 0.910 318 D CB 0.121 40.904 40.800 -0.028 0.000 1.090 318 D HN 0.319 nan 8.370 nan 0.000 0.511 319 F N 1.514 121.416 119.950 -0.080 0.000 2.850 319 F HA 0.178 4.706 4.527 0.001 0.000 0.329 319 F C 1.325 176.752 175.800 -0.621 0.000 1.182 319 F CA -0.811 56.922 58.000 -0.446 0.000 1.270 319 F CB 0.283 39.172 39.000 -0.184 0.000 0.979 319 F HN 0.277 nan 8.300 nan 0.000 0.506 320 D N -1.374 118.810 120.400 -0.360 0.000 2.213 320 D HA -0.120 4.521 4.640 0.001 0.000 0.205 320 D C 1.719 177.670 176.300 -0.581 0.000 0.961 320 D CA 1.364 55.085 54.000 -0.464 0.000 0.853 320 D CB -1.009 39.357 40.800 -0.723 0.000 0.967 320 D HN 0.260 nan 8.370 nan 0.000 0.496 321 T N -0.493 113.732 114.554 -0.548 0.000 2.737 321 T HA -0.129 4.222 4.350 0.001 0.000 0.269 321 T C -0.771 173.715 174.700 -0.356 0.000 1.040 321 T CA 1.226 63.092 62.100 -0.390 0.000 1.142 321 T CB -1.666 67.083 68.868 -0.199 0.000 0.861 321 T HN 0.139 nan 8.240 nan 0.000 0.456 322 P HA 0.014 nan 4.420 nan 0.000 0.218 322 P C 1.495 178.407 177.300 -0.647 0.000 1.148 322 P CA 0.827 63.369 63.100 -0.931 0.000 0.822 322 P CB -0.375 30.935 31.700 -0.651 0.000 0.784 323 L N -2.208 118.725 121.223 -0.482 0.000 2.456 323 L HA -0.044 4.297 4.340 0.001 0.000 0.224 323 L C 2.064 178.918 176.870 -0.027 0.000 1.148 323 L CA 1.034 55.718 54.840 -0.260 0.000 0.825 323 L CB -0.832 41.141 42.059 -0.142 0.000 0.937 323 L HN 0.050 nan 8.230 nan 0.000 0.450 324 M N -1.486 118.119 119.600 0.008 0.000 2.495 324 M HA 0.114 4.595 4.480 0.001 0.000 0.237 324 M C -0.129 176.337 176.300 0.276 0.000 1.131 324 M CA 0.031 55.417 55.300 0.144 0.000 1.032 324 M CB 0.230 32.879 32.600 0.081 0.000 1.513 324 M HN -0.076 nan 8.290 nan 0.000 0.488 325 F N 1.503 121.430 119.950 -0.038 0.000 2.471 325 F HA 0.043 4.571 4.527 0.001 0.000 0.353 325 F C 1.619 177.416 175.800 -0.006 0.000 1.113 325 F CA -0.301 57.690 58.000 -0.014 0.000 1.262 325 F CB 0.247 39.236 39.000 -0.018 0.000 1.146 325 F HN 0.082 nan 8.300 nan 0.000 0.578 326 E N 1.026 121.302 120.200 0.126 0.000 2.204 326 E HA 0.132 4.483 4.350 0.001 0.000 0.194 326 E C -0.208 176.448 176.600 0.093 0.000 0.989 326 E CA 0.745 57.194 56.400 0.080 0.000 0.824 326 E CB 0.253 29.975 29.700 0.036 0.000 0.756 326 E HN 0.554 nan 8.360 nan 0.000 0.477 327 A N 0.674 123.574 122.820 0.134 0.000 2.517 327 A HA 0.242 4.563 4.320 0.001 0.000 0.297 327 A C -1.713 175.959 177.584 0.146 0.000 1.050 327 A CA -0.781 51.319 52.037 0.105 0.000 0.694 327 A CB 1.513 20.554 19.000 0.069 0.000 1.277 327 A HN -0.012 nan 8.150 nan 0.000 0.400 328 D N 3.491 123.928 120.400 0.062 0.000 2.428 328 D HA 0.427 5.067 4.640 0.001 0.000 0.221 328 D C -1.444 174.812 176.300 -0.072 0.000 1.123 328 D CA -1.519 52.489 54.000 0.014 0.000 0.869 328 D CB 1.247 42.023 40.800 -0.039 0.000 1.032 328 D HN 0.262 nan 8.370 nan 0.000 0.506 329 P HA 0.059 nan 4.420 nan 0.000 0.255 329 P C 0.077 177.248 177.300 -0.215 0.000 1.248 329 P CA -0.155 62.703 63.100 -0.403 0.000 0.807 329 P CB 0.488 31.505 31.700 -1.137 0.000 1.150 330 V N 1.522 121.334 119.914 -0.171 0.000 2.546 330 V HA 0.233 4.354 4.120 0.001 0.000 0.284 330 V C 0.803 176.770 176.094 -0.212 0.000 1.050 330 V CA -0.524 61.610 62.300 -0.277 0.000 0.981 330 V CB 1.217 32.872 31.823 -0.281 0.000 0.990 330 V HN 0.033 nan 8.190 nan 0.000 0.474 331 R N 3.053 123.399 120.500 -0.257 0.000 2.295 331 R HA 0.601 4.942 4.340 0.001 0.000 0.324 331 R C 0.641 176.830 176.300 -0.184 0.000 0.968 331 R CA 0.764 56.759 56.100 -0.174 0.000 0.837 331 R CB 0.907 31.122 30.300 -0.142 0.000 1.133 331 R HN 1.073 nan 8.270 nan 0.000 0.450 332 G N 2.660 111.387 108.800 -0.121 0.000 2.512 332 G HA2 0.038 3.998 3.960 0.001 0.000 0.254 332 G HA3 0.038 3.998 3.960 0.001 0.000 0.254 332 G C 0.359 175.196 174.900 -0.104 0.000 1.199 332 G CA -0.369 44.672 45.100 -0.099 0.000 0.941 332 G HN 1.536 nan 8.290 nan 0.000 0.569 333 G N -1.114 107.631 108.800 -0.092 0.000 2.750 333 G HA2 0.257 4.218 3.960 0.001 0.000 0.228 333 G HA3 0.257 4.218 3.960 0.001 0.000 0.228 333 G C 0.533 175.382 174.900 -0.085 0.000 1.367 333 G CA 0.689 45.738 45.100 -0.085 0.000 0.871 333 G HN 2.456 nan 8.290 nan 0.000 0.560 334 I N -1.795 118.706 120.570 -0.116 0.000 2.752 334 I HA 0.527 4.698 4.170 0.001 0.000 0.287 334 I C 0.865 176.898 176.117 -0.140 0.000 1.188 334 I CA -0.518 60.675 61.300 -0.179 0.000 1.427 334 I CB 0.929 38.760 38.000 -0.281 0.000 1.365 334 I HN 1.096 nan 8.210 nan 0.000 0.585 335 V N 6.890 126.710 119.914 -0.156 0.000 2.495 335 V HA 0.441 4.562 4.120 0.001 0.000 0.298 335 V C -0.945 175.077 176.094 -0.120 0.000 1.031 335 V CA -0.553 61.712 62.300 -0.058 0.000 0.871 335 V CB 1.389 33.192 31.823 -0.032 0.000 0.988 335 V HN 0.643 nan 8.190 nan 0.000 0.432 336 Y N 5.491 125.767 120.300 -0.040 0.000 2.404 336 Y HA 0.462 5.013 4.550 0.001 0.000 0.344 336 Y C 0.884 176.761 175.900 -0.039 0.000 0.995 336 Y CA 0.026 58.115 58.100 -0.018 0.000 1.201 336 Y CB 0.975 39.447 38.460 0.019 0.000 1.151 336 Y HN 0.688 nan 8.280 nan 0.000 0.517 337 Q N 1.919 121.740 119.800 0.035 0.000 2.239 337 Q HA 0.300 4.641 4.340 0.001 0.000 0.193 337 Q C -0.533 175.437 176.000 -0.050 0.000 1.004 337 Q CA -1.210 54.585 55.803 -0.014 0.000 1.040 337 Q CB 0.880 29.589 28.738 -0.048 0.000 1.149 337 Q HN 0.584 nan 8.270 nan 0.000 0.535 338 Q N 0.261 120.011 119.800 -0.084 0.000 2.394 338 Q HA 0.206 4.546 4.340 0.001 0.000 0.248 338 Q C -0.553 175.354 176.000 -0.155 0.000 0.992 338 Q CA -0.096 55.622 55.803 -0.142 0.000 0.888 338 Q CB 0.581 29.251 28.738 -0.114 0.000 1.257 338 Q HN 0.546 nan 8.270 nan 0.000 0.462 339 R N 0.096 120.451 120.500 -0.242 0.000 3.954 339 R HA -0.198 4.143 4.340 0.001 0.000 0.422 339 R C 0.720 176.946 176.300 -0.124 0.000 1.091 339 R CA 0.406 56.395 56.100 -0.185 0.000 1.168 339 R CB -2.364 27.885 30.300 -0.085 0.000 1.752 339 R HN 1.240 nan 8.270 nan 0.000 0.547 340 G N 0.484 109.175 108.800 -0.181 0.000 2.160 340 G HA2 -0.314 3.647 3.960 0.001 0.000 0.251 340 G HA3 -0.314 3.647 3.960 0.001 0.000 0.251 340 G C 0.225 175.185 174.900 0.099 0.000 1.008 340 G CA 0.384 45.574 45.100 0.150 0.000 0.724 340 G HN 0.404 nan 8.290 nan 0.000 0.514 341 I N 1.307 121.871 120.570 -0.010 0.000 2.441 341 I HA 0.244 4.415 4.170 0.001 0.000 0.287 341 I C 0.659 176.706 176.117 -0.116 0.000 1.049 341 I CA -0.472 60.787 61.300 -0.068 0.000 1.381 341 I CB 0.691 38.644 38.000 -0.077 0.000 1.409 341 I HN -0.053 nan 8.210 nan 0.000 0.523 342 I N 6.199 126.659 120.570 -0.183 0.000 2.359 342 I HA 0.314 4.484 4.170 0.001 0.000 0.294 342 I C 0.097 176.074 176.117 -0.234 0.000 0.987 342 I CA -0.354 60.787 61.300 -0.265 0.000 1.225 342 I CB 1.417 39.257 38.000 -0.267 0.000 1.366 342 I HN 0.642 nan 8.210 nan 0.000 0.466 343 E N 4.880 124.946 120.200 -0.223 0.000 2.166 343 E HA 0.473 4.824 4.350 0.001 0.000 0.275 343 E C -1.308 175.167 176.600 -0.208 0.000 0.941 343 E CA -0.608 55.678 56.400 -0.190 0.000 0.784 343 E CB 2.019 31.639 29.700 -0.134 0.000 1.115 343 E HN 0.348 nan 8.360 nan 0.000 0.399 344 V N 6.139 125.913 119.914 -0.233 0.000 2.465 344 V HA 0.260 4.381 4.120 0.001 0.000 0.279 344 V C -2.069 173.943 176.094 -0.136 0.000 1.045 344 V CA -1.825 60.310 62.300 -0.274 0.000 0.938 344 V CB 1.005 32.572 31.823 -0.426 0.000 0.986 344 V HN 0.756 nan 8.190 nan 0.000 0.467 345 P HA 0.035 nan 4.420 nan 0.000 0.266 345 P C 0.255 177.666 177.300 0.185 0.000 1.193 345 P CA 0.277 63.409 63.100 0.054 0.000 0.770 345 P CB 0.759 32.517 31.700 0.098 0.000 0.836 346 E N -0.285 120.005 120.200 0.150 0.000 2.526 346 E HA 0.029 4.380 4.350 0.001 0.000 0.208 346 E C 0.176 176.841 176.600 0.109 0.000 0.997 346 E CA -0.035 56.480 56.400 0.191 0.000 0.961 346 E CB 0.176 29.961 29.700 0.141 0.000 1.030 346 E HN 0.566 nan 8.360 nan 0.000 0.483 347 T N -1.404 113.199 114.554 0.082 0.000 2.868 347 T HA 0.525 4.876 4.350 0.001 0.000 0.292 347 T C 0.611 175.323 174.700 0.019 0.000 1.028 347 T CA -0.424 61.698 62.100 0.037 0.000 1.059 347 T CB 1.462 70.342 68.868 0.021 0.000 0.991 347 T HN 0.104 nan 8.240 nan 0.000 0.531 348 A N 1.482 124.296 122.820 -0.009 0.000 2.531 348 A HA 0.569 4.890 4.320 0.001 0.000 0.236 348 A C 1.375 178.933 177.584 -0.043 0.000 1.062 348 A CA 0.387 52.404 52.037 -0.033 0.000 0.760 348 A CB -1.361 17.620 19.000 -0.032 0.000 0.995 348 A HN 2.379 nan 8.150 nan 0.000 0.501 349 G N 0.067 108.816 108.800 -0.084 0.000 2.584 349 G HA2 -0.176 3.785 3.960 0.001 0.000 0.229 349 G HA3 -0.176 3.785 3.960 0.001 0.000 0.229 349 G C 0.805 175.617 174.900 -0.146 0.000 1.320 349 G CA 0.077 45.115 45.100 -0.103 0.000 0.891 349 G HN 1.466 nan 8.290 nan 0.000 0.573 350 L N 1.092 122.253 121.223 -0.102 0.000 2.079 350 L HA 0.168 4.509 4.340 0.001 0.000 0.210 350 L C 2.428 179.319 176.870 0.035 0.000 1.081 350 L CA 2.443 57.225 54.840 -0.096 0.000 0.752 350 L CB -0.749 41.309 42.059 -0.001 0.000 0.896 350 L HN 2.539 nan 8.230 nan 0.000 0.433 351 G N -0.743 108.072 108.800 0.025 0.000 2.137 351 G HA2 -0.162 3.798 3.960 0.001 0.000 0.237 351 G HA3 -0.162 3.798 3.960 0.001 0.000 0.237 351 G C 0.038 174.932 174.900 -0.010 0.000 1.002 351 G CA 0.296 45.426 45.100 0.049 0.000 0.702 351 G HN 0.885 nan 8.290 nan 0.000 0.515 352 A N -1.678 121.096 122.820 -0.076 0.000 2.606 352 A HA 1.104 5.425 4.320 0.001 0.000 0.293 352 A C 0.285 177.635 177.584 -0.390 0.000 1.082 352 A CA 0.214 52.130 52.037 -0.202 0.000 0.685 352 A CB 1.412 20.295 19.000 -0.196 0.000 1.284 352 A HN 2.025 nan 8.150 nan 0.000 0.408 353 G N -0.921 107.523 108.800 -0.593 0.000 2.634 353 G HA2 0.587 4.547 3.960 0.001 0.000 0.309 353 G HA3 0.587 4.547 3.960 0.001 0.000 0.309 353 G C -1.930 172.413 174.900 -0.928 0.000 1.299 353 G CA -0.466 44.003 45.100 -1.052 0.000 0.798 353 G HN 0.621 nan 8.290 nan 0.000 0.490 354 Y N -0.059 119.942 120.300 -0.498 0.000 2.420 354 Y HA 0.603 5.154 4.550 0.001 0.000 0.334 354 Y C 0.764 176.611 175.900 -0.088 0.000 1.094 354 Y CA -0.607 57.376 58.100 -0.195 0.000 1.126 354 Y CB 1.846 40.288 38.460 -0.031 0.000 1.217 354 Y HN 0.479 nan 8.280 nan 0.000 0.462 355 Q N 2.450 122.305 119.800 0.092 0.000 2.414 355 Q HA -0.002 4.339 4.340 0.001 0.000 0.288 355 Q C -0.535 175.552 176.000 0.144 0.000 1.086 355 Q CA 0.010 55.858 55.803 0.077 0.000 0.943 355 Q CB 0.415 29.181 28.738 0.048 0.000 1.282 355 Q HN 0.548 nan 8.270 nan 0.000 0.438 356 K N 1.631 122.090 120.400 0.098 0.000 2.451 356 K HA 0.029 4.350 4.320 0.001 0.000 0.280 356 K C -0.248 176.421 176.600 0.114 0.000 1.020 356 K CA 0.459 56.805 56.287 0.098 0.000 1.008 356 K CB 0.185 32.725 32.500 0.067 0.000 0.917 356 K HN 0.772 nan 8.250 nan 0.000 0.478 357 D N -0.152 120.310 120.400 0.102 0.000 2.997 357 D HA -0.364 4.276 4.640 0.001 0.000 0.226 357 D C 0.251 176.606 176.300 0.092 0.000 1.189 357 D CA 1.659 55.706 54.000 0.079 0.000 0.834 357 D CB -1.793 39.042 40.800 0.059 0.000 1.105 357 D HN 0.800 nan 8.370 nan 0.000 0.415 358 Y N 0.546 120.857 120.300 0.019 0.000 2.184 358 Y HA 0.064 4.615 4.550 0.001 0.000 0.290 358 Y C 1.994 177.870 175.900 -0.040 0.000 1.129 358 Y CA 1.642 59.745 58.100 0.005 0.000 1.144 358 Y CB -0.394 38.084 38.460 0.030 0.000 0.995 358 Y HN 0.199 nan 8.280 nan 0.000 0.513 359 L N 0.217 121.329 121.223 -0.186 0.000 2.079 359 L HA -0.237 4.103 4.340 0.001 0.000 0.210 359 L C 2.701 179.477 176.870 -0.156 0.000 1.081 359 L CA 1.783 56.393 54.840 -0.384 0.000 0.752 359 L CB -0.922 40.913 42.059 -0.373 0.000 0.896 359 L HN 0.426 nan 8.230 nan 0.000 0.433 360 S N -0.499 115.174 115.700 -0.045 0.000 2.447 360 S HA -0.083 4.388 4.470 0.001 0.000 0.233 360 S C 1.826 176.411 174.600 -0.025 0.000 1.006 360 S CA 0.833 59.044 58.200 0.019 0.000 0.957 360 S CB -0.575 62.646 63.200 0.035 0.000 0.773 360 S HN 0.436 nan 8.310 nan 0.000 0.507 361 G N 0.494 109.233 108.800 -0.102 0.000 2.985 361 G HA2 0.363 4.324 3.960 0.001 0.000 0.209 361 G HA3 0.363 4.324 3.960 0.001 0.000 0.209 361 G C 0.111 174.927 174.900 -0.140 0.000 1.165 361 G CA -0.204 44.832 45.100 -0.106 0.000 0.776 361 G HN 0.362 nan 8.290 nan 0.000 0.541 362 L N 0.493 121.623 121.223 -0.155 0.000 2.357 362 L HA 0.332 4.673 4.340 0.001 0.000 0.273 362 L C 0.477 177.327 176.870 -0.033 0.000 1.080 362 L CA -1.294 53.468 54.840 -0.130 0.000 0.803 362 L CB 1.676 43.646 42.059 -0.149 0.000 1.174 362 L HN 0.185 nan 8.230 nan 0.000 0.443 363 E N 4.289 124.440 120.200 -0.082 0.000 2.415 363 E HA 0.129 4.480 4.350 0.001 0.000 0.260 363 E C -0.669 175.903 176.600 -0.047 0.000 1.016 363 E CA -0.001 56.336 56.400 -0.104 0.000 0.924 363 E CB 0.404 29.975 29.700 -0.215 0.000 0.961 363 E HN 0.543 nan 8.360 nan 0.000 0.459 364 K N 4.922 125.331 120.400 0.015 0.000 2.482 364 K HA 0.519 4.839 4.320 0.001 0.000 0.257 364 K C -1.394 175.264 176.600 0.096 0.000 0.969 364 K CA -0.887 55.415 56.287 0.025 0.000 0.842 364 K CB 1.645 34.001 32.500 -0.241 0.000 1.359 364 K HN 0.564 nan 8.250 nan 0.000 0.441 365 I N 0.573 121.157 120.570 0.023 0.000 3.108 365 I HA 0.535 4.706 4.170 0.001 0.000 0.312 365 I C -1.581 174.413 176.117 -0.206 0.000 1.095 365 I CA -0.974 60.275 61.300 -0.084 0.000 1.000 365 I CB 2.317 40.238 38.000 -0.131 0.000 1.229 365 I HN 0.895 nan 8.210 nan 0.000 0.454 366 C N 6.666 125.877 119.300 -0.148 0.000 2.516 366 C HA 0.548 5.009 4.460 0.001 0.000 0.338 366 C C -1.063 173.871 174.990 -0.095 0.000 1.132 366 C CA -0.641 58.298 59.018 -0.131 0.000 1.310 366 C CB 0.433 28.108 27.740 -0.109 0.000 1.898 366 C HN 0.470 nan 8.230 nan 0.000 0.452 367 I N 6.314 126.837 120.570 -0.077 0.000 2.297 367 I HA 0.344 4.515 4.170 0.001 0.000 0.291 367 I C 0.486 176.583 176.117 -0.032 0.000 1.033 367 I CA 0.220 61.492 61.300 -0.047 0.000 1.253 367 I CB 0.415 38.399 38.000 -0.027 0.000 1.396 367 I HN 0.685 nan 8.210 nan 0.000 0.476 368 N N 0.000 118.680 118.700 -0.033 0.000 1.763 368 N HA 0.000 4.741 4.740 0.001 0.000 0.220 368 N CA 0.000 53.032 53.050 -0.030 0.000 0.885 368 N CB 0.000 38.467 38.487 -0.034 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667