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 3q4g_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXEHKIRE EXRVLPSIDP QFEIERRVAF IKRKLTEARY KSLVLGISGG DATA SEQUENCE VDSTTCGRLA QLAVEELNQQ HNTTEYQFIA VRLPYGEQKD EDEAQLALSF DATA SEQUENCE IRPTHSVSVN IKAGVDGLHA ASHHALANTG LIPSXXXKVD FIKGNVKARA DATA SEQUENCE RXVAQYEIAG YVGGLVLGTD HSAENITGFY TKFGDGACDL APLFGLNKRQ DATA SEQUENCE VRLLAKTLGA PEQLVYKXXX XXXXXXXXXX XXXXXXNLTY EQIDDFLEGK DATA SEQUENCE AVPAEVSQRL VAIYHATQHK RQPIPTIYD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.604 174.600 0.007 0.000 1.055 -2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 -2 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 -1 N N 2.718 121.436 118.700 0.030 0.000 2.353 -1 N HA 0.418 5.158 4.740 0.001 0.000 0.248 -1 N C 0.653 176.191 175.510 0.046 0.000 1.240 -1 N CA 1.081 54.152 53.050 0.035 0.000 0.862 -1 N CB 1.034 39.550 38.487 0.049 0.000 1.086 -1 N HN 0.757 nan 8.380 nan 0.000 0.453 3 H N 2.534 121.569 119.070 -0.057 0.000 2.357 3 H HA 0.101 4.658 4.556 0.001 0.000 0.301 3 H C 2.105 177.392 175.328 -0.069 0.000 1.082 3 H CA 2.397 58.396 56.048 -0.081 0.000 1.342 3 H CB 0.263 29.992 29.762 -0.054 0.000 1.389 3 H HN 0.188 nan 8.280 nan 0.000 0.511 4 K N 0.348 120.701 120.400 -0.079 0.000 2.026 4 K HA -0.125 4.196 4.320 0.001 0.000 0.208 4 K C 2.100 178.602 176.600 -0.163 0.000 1.048 4 K CA 1.931 58.151 56.287 -0.112 0.000 0.929 4 K CB -0.176 32.317 32.500 -0.012 0.000 0.713 4 K HN 0.393 nan 8.250 nan 0.000 0.439 5 I N 0.653 121.105 120.570 -0.197 0.000 2.226 5 I HA -0.268 3.902 4.170 0.001 0.000 0.245 5 I C 2.671 178.696 176.117 -0.154 0.000 1.100 5 I CA 1.188 62.319 61.300 -0.281 0.000 1.374 5 I CB -0.310 37.457 38.000 -0.388 0.000 1.057 5 I HN 0.199 nan 8.210 nan 0.000 0.413 6 R N 0.590 120.970 120.500 -0.199 0.000 2.096 6 R HA -0.150 4.190 4.340 0.001 0.000 0.235 6 R C 2.252 178.435 176.300 -0.195 0.000 1.127 6 R CA 1.211 57.174 56.100 -0.228 0.000 0.968 6 R CB -0.148 29.956 30.300 -0.328 0.000 0.861 6 R HN 0.412 nan 8.270 nan 0.000 0.440 7 E N 0.618 120.667 120.200 -0.253 0.000 2.072 7 E HA -0.135 4.215 4.350 0.001 0.000 0.191 7 E C 0.866 177.426 176.600 -0.067 0.000 0.985 7 E CA 0.605 56.889 56.400 -0.193 0.000 0.801 7 E CB -0.066 29.481 29.700 -0.254 0.000 0.750 7 E HN 0.421 nan 8.360 nan 0.000 0.452 11 V N 3.586 123.399 119.914 -0.168 0.000 2.572 11 V HA 0.184 4.304 4.120 0.001 0.000 0.291 11 V C 1.097 177.133 176.094 -0.098 0.000 1.039 11 V CA 0.087 62.304 62.300 -0.138 0.000 1.055 11 V CB 0.814 32.565 31.823 -0.120 0.000 0.969 11 V HN 0.039 nan 8.190 nan 0.000 0.482 12 L N 7.542 128.720 121.223 -0.075 0.000 2.421 12 L HA 0.353 4.693 4.340 0.001 0.000 0.263 12 L C -1.037 175.805 176.870 -0.048 0.000 1.122 12 L CA -1.566 53.244 54.840 -0.050 0.000 0.804 12 L CB 0.980 43.024 42.059 -0.024 0.000 1.150 12 L HN 0.435 nan 8.230 nan 0.000 0.457 13 P HA -0.062 nan 4.420 nan 0.000 0.226 13 P C 0.176 177.461 177.300 -0.025 0.000 1.153 13 P CA 0.729 63.808 63.100 -0.036 0.000 0.777 13 P CB 0.547 32.227 31.700 -0.033 0.000 0.794 14 S N -0.704 114.984 115.700 -0.020 0.000 2.543 14 S HA 0.603 5.074 4.470 0.001 0.000 0.274 14 S C -1.144 173.455 174.600 -0.001 0.000 1.149 14 S CA -0.861 57.332 58.200 -0.012 0.000 0.866 14 S CB 0.574 63.768 63.200 -0.010 0.000 1.111 14 S HN 0.033 nan 8.310 nan 0.000 0.457 15 I N 0.464 121.038 120.570 0.006 0.000 2.846 15 I HA 0.698 4.868 4.170 0.001 0.000 0.307 15 I C -1.092 175.054 176.117 0.048 0.000 1.053 15 I CA -0.755 60.565 61.300 0.033 0.000 1.050 15 I CB 1.992 40.004 38.000 0.020 0.000 1.239 15 I HN 0.510 nan 8.210 nan 0.000 0.439 16 D N 5.975 126.437 120.400 0.103 0.000 2.456 16 D HA 0.314 4.954 4.640 0.001 0.000 0.219 16 D C -1.687 174.696 176.300 0.137 0.000 1.126 16 D CA -2.487 51.581 54.000 0.113 0.000 0.890 16 D CB 1.416 42.290 40.800 0.123 0.000 1.025 16 D HN 0.360 nan 8.370 nan 0.000 0.511 17 P HA -0.195 nan 4.420 nan 0.000 0.217 17 P C 1.256 178.578 177.300 0.037 0.000 1.150 17 P CA 0.945 64.064 63.100 0.032 0.000 0.832 17 P CB 0.563 32.269 31.700 0.010 0.000 0.787 18 Q N -0.398 119.440 119.800 0.064 0.000 2.079 18 Q HA -0.144 4.197 4.340 0.001 0.000 0.200 18 Q C 2.011 178.068 176.000 0.094 0.000 0.974 18 Q CA 1.293 57.133 55.803 0.062 0.000 0.840 18 Q CB -1.380 27.396 28.738 0.063 0.000 0.898 18 Q HN 0.119 nan 8.270 nan 0.000 0.430 19 F N 1.156 121.099 119.950 -0.012 0.000 2.095 19 F HA -0.158 4.370 4.527 0.000 0.000 0.298 19 F C 1.753 177.546 175.800 -0.012 0.000 1.104 19 F CA 1.817 59.809 58.000 -0.012 0.000 1.232 19 F CB -0.257 38.734 39.000 -0.015 0.000 0.987 19 F HN 0.107 nan 8.300 nan 0.000 0.475 20 E N 0.786 120.856 120.200 -0.217 0.000 2.085 20 E HA -0.215 4.136 4.350 0.001 0.000 0.194 20 E C 2.515 178.981 176.600 -0.224 0.000 0.994 20 E CA 1.697 57.910 56.400 -0.311 0.000 0.801 20 E CB -0.654 28.966 29.700 -0.133 0.000 0.743 20 E HN 0.524 nan 8.360 nan 0.000 0.453 21 I N 1.088 121.587 120.570 -0.118 0.000 2.179 21 I HA -0.277 3.893 4.170 0.001 0.000 0.242 21 I C 2.303 178.366 176.117 -0.091 0.000 1.088 21 I CA 1.307 62.561 61.300 -0.078 0.000 1.357 21 I CB -0.224 37.757 38.000 -0.033 0.000 1.051 21 I HN 0.092 nan 8.210 nan 0.000 0.409 22 E N 0.599 120.740 120.200 -0.097 0.000 2.072 22 E HA -0.244 4.107 4.350 0.001 0.000 0.191 22 E C 2.222 178.756 176.600 -0.110 0.000 0.985 22 E CA 1.272 57.628 56.400 -0.072 0.000 0.801 22 E CB -0.136 29.559 29.700 -0.009 0.000 0.750 22 E HN 0.533 nan 8.360 nan 0.000 0.452 23 R N 0.761 121.113 120.500 -0.247 0.000 2.193 23 R HA 0.025 4.365 4.340 0.001 0.000 0.213 23 R C 1.948 178.187 176.300 -0.102 0.000 1.055 23 R CA 0.840 56.808 56.100 -0.219 0.000 0.995 23 R CB -0.084 29.949 30.300 -0.445 0.000 0.893 23 R HN -0.011 nan 8.270 nan 0.000 0.459 24 R N 0.606 121.041 120.500 -0.108 0.000 2.161 24 R HA 0.079 4.419 4.340 0.001 0.000 0.213 24 R C 2.112 178.459 176.300 0.079 0.000 1.055 24 R CA 0.823 56.927 56.100 0.008 0.000 0.996 24 R CB 0.026 30.303 30.300 -0.038 0.000 0.901 24 R HN 0.027 nan 8.270 nan 0.000 0.456 25 V N 0.951 120.865 119.914 0.001 0.000 2.379 25 V HA -0.169 3.951 4.120 0.001 0.000 0.245 25 V C 2.385 178.472 176.094 -0.011 0.000 1.044 25 V CA 1.899 64.188 62.300 -0.019 0.000 1.036 25 V CB -0.502 31.292 31.823 -0.048 0.000 0.664 25 V HN 0.358 nan 8.190 nan 0.000 0.453 26 A N -0.145 122.677 122.820 0.005 0.000 1.940 26 A HA -0.259 4.062 4.320 0.001 0.000 0.219 26 A C 2.103 179.720 177.584 0.055 0.000 1.176 26 A CA 2.104 54.149 52.037 0.013 0.000 0.631 26 A CB -0.712 18.299 19.000 0.018 0.000 0.814 26 A HN 0.550 nan 8.150 nan 0.000 0.446 27 F N 0.797 120.716 119.950 -0.051 0.000 2.075 27 F HA -0.174 4.354 4.527 0.001 0.000 0.297 27 F C 1.929 177.714 175.800 -0.025 0.000 1.113 27 F CA 1.737 59.717 58.000 -0.033 0.000 1.218 27 F CB -0.447 38.532 39.000 -0.034 0.000 0.984 27 F HN 0.185 nan 8.300 nan 0.000 0.472 28 I N 0.588 121.016 120.570 -0.238 0.000 2.208 28 I HA -0.360 3.811 4.170 0.001 0.000 0.245 28 I C 2.415 178.388 176.117 -0.241 0.000 1.097 28 I CA 1.745 62.851 61.300 -0.324 0.000 1.363 28 I CB -0.561 37.353 38.000 -0.144 0.000 1.051 28 I HN 0.159 nan 8.210 nan 0.000 0.413 29 K N 0.286 120.595 120.400 -0.152 0.000 2.057 29 K HA -0.214 4.106 4.320 0.001 0.000 0.207 29 K C 2.258 178.795 176.600 -0.106 0.000 1.049 29 K CA 1.334 57.547 56.287 -0.123 0.000 0.931 29 K CB -0.272 32.164 32.500 -0.107 0.000 0.714 29 K HN 0.280 nan 8.250 nan 0.000 0.440 30 R N 1.377 121.812 120.500 -0.108 0.000 2.075 30 R HA -0.111 4.229 4.340 0.001 0.000 0.232 30 R C 1.846 178.078 176.300 -0.112 0.000 1.126 30 R CA 1.326 57.380 56.100 -0.077 0.000 0.963 30 R CB 0.125 30.406 30.300 -0.031 0.000 0.858 30 R HN -0.082 nan 8.270 nan 0.000 0.435 31 K N 0.758 121.020 120.400 -0.230 0.000 2.057 31 K HA -0.143 4.177 4.320 0.001 0.000 0.207 31 K C 2.023 178.559 176.600 -0.107 0.000 1.049 31 K CA 0.851 57.005 56.287 -0.220 0.000 0.931 31 K CB -0.568 31.680 32.500 -0.420 0.000 0.714 31 K HN 0.205 nan 8.250 nan 0.000 0.440 32 L N 1.348 122.524 121.223 -0.079 0.000 2.056 32 L HA -0.104 4.237 4.340 0.001 0.000 0.207 32 L C 2.051 178.948 176.870 0.046 0.000 1.078 32 L CA 1.872 56.730 54.840 0.031 0.000 0.749 32 L CB -0.932 41.164 42.059 0.062 0.000 0.901 32 L HN 0.121 nan 8.230 nan 0.000 0.433 33 T N -0.003 114.562 114.554 0.017 0.000 2.674 33 T HA -0.212 4.138 4.350 0.001 0.000 0.265 33 T C 1.565 176.252 174.700 -0.023 0.000 1.039 33 T CA 1.666 63.781 62.100 0.026 0.000 1.150 33 T CB -0.255 68.625 68.868 0.021 0.000 0.864 33 T HN 0.678 nan 8.240 nan 0.000 0.427 34 E N 1.234 121.409 120.200 -0.041 0.000 2.338 34 E HA 0.054 4.405 4.350 0.001 0.000 0.197 34 E C 1.975 178.514 176.600 -0.102 0.000 1.007 34 E CA 0.888 57.255 56.400 -0.056 0.000 0.849 34 E CB -0.157 29.519 29.700 -0.041 0.000 0.774 34 E HN 0.472 nan 8.360 nan 0.000 0.506 35 A N 1.354 124.091 122.820 -0.138 0.000 2.178 35 A HA 0.127 4.447 4.320 0.001 0.000 0.211 35 A C 0.910 178.204 177.584 -0.483 0.000 1.157 35 A CA 0.352 52.215 52.037 -0.291 0.000 0.780 35 A CB -0.225 18.630 19.000 -0.242 0.000 0.828 35 A HN 0.236 nan 8.150 nan 0.000 0.476 36 R N -2.477 117.869 120.500 -0.257 0.000 3.656 36 R HA -0.177 4.164 4.340 0.001 0.000 0.297 36 R C -1.262 174.934 176.300 -0.173 0.000 1.166 36 R CA 0.741 56.722 56.100 -0.198 0.000 0.799 36 R CB -2.498 27.681 30.300 -0.203 0.000 1.285 36 R HN 0.515 nan 8.270 nan 0.000 0.477 37 Y N -0.111 120.199 120.300 0.016 0.000 2.534 37 Y HA 0.373 4.924 4.550 0.000 0.000 0.329 37 Y C 1.486 177.402 175.900 0.027 0.000 1.154 37 Y CA -1.487 56.617 58.100 0.007 0.000 1.192 37 Y CB 0.776 39.247 38.460 0.017 0.000 1.275 37 Y HN -0.223 nan 8.280 nan 0.000 0.491 38 K N -0.198 120.296 120.400 0.157 0.000 2.402 38 K HA 0.290 4.610 4.320 0.001 0.000 0.203 38 K C -0.398 176.291 176.600 0.148 0.000 1.077 38 K CA 0.175 56.458 56.287 -0.005 0.000 1.051 38 K CB 0.796 33.120 32.500 -0.295 0.000 0.907 38 K HN 0.408 nan 8.250 nan 0.000 0.554 39 S N 1.203 116.977 115.700 0.123 0.000 2.503 39 S HA 0.589 5.060 4.470 0.001 0.000 0.301 39 S C -0.294 174.375 174.600 0.116 0.000 1.087 39 S CA -0.703 57.558 58.200 0.102 0.000 1.042 39 S CB 1.817 65.021 63.200 0.007 0.000 1.043 39 S HN 0.035 nan 8.310 nan 0.000 0.489 40 L N 2.205 123.539 121.223 0.185 0.000 2.346 40 L HA 0.746 5.086 4.340 0.001 0.000 0.274 40 L C -1.042 175.986 176.870 0.263 0.000 1.007 40 L CA -0.900 54.069 54.840 0.213 0.000 0.818 40 L CB 1.806 44.013 42.059 0.246 0.000 1.284 40 L HN 0.328 nan 8.230 nan 0.000 0.424 41 V N 3.630 123.640 119.914 0.159 0.000 2.588 41 V HA 0.605 4.725 4.120 0.001 0.000 0.304 41 V C -0.899 175.289 176.094 0.157 0.000 1.042 41 V CA -0.557 61.796 62.300 0.089 0.000 0.877 41 V CB 2.287 34.080 31.823 -0.051 0.000 0.996 41 V HN 0.496 nan 8.190 nan 0.000 0.425 42 L N 3.916 125.256 121.223 0.196 0.000 2.543 42 L HA 0.832 5.173 4.340 0.001 0.000 0.265 42 L C 0.211 177.155 176.870 0.122 0.000 0.945 42 L CA 0.103 55.066 54.840 0.204 0.000 0.869 42 L CB 1.970 44.249 42.059 0.367 0.000 1.294 42 L HN 0.734 nan 8.230 nan 0.000 0.405 43 G N 5.387 114.241 108.800 0.090 0.000 2.365 43 G HA2 0.450 4.410 3.960 0.001 0.000 0.249 43 G HA3 0.450 4.410 3.960 0.001 0.000 0.249 43 G C -0.452 174.506 174.900 0.097 0.000 1.288 43 G CA -0.296 44.848 45.100 0.074 0.000 0.887 43 G HN 0.439 nan 8.290 nan 0.000 0.524 44 I N 3.042 123.661 120.570 0.082 0.000 2.328 44 I HA 0.149 4.319 4.170 0.001 0.000 0.287 44 I C 1.248 177.412 176.117 0.078 0.000 1.012 44 I CA -0.580 60.778 61.300 0.096 0.000 1.195 44 I CB 1.137 39.194 38.000 0.095 0.000 1.350 44 I HN 0.598 nan 8.210 nan 0.000 0.464 45 S N 3.263 119.013 115.700 0.082 0.000 2.503 45 S HA 0.216 4.686 4.470 0.001 0.000 0.215 45 S C 1.355 175.996 174.600 0.068 0.000 1.003 45 S CA 0.459 58.703 58.200 0.073 0.000 0.910 45 S CB 0.599 63.846 63.200 0.077 0.000 0.790 45 S HN 0.981 nan 8.310 nan 0.000 0.514 46 G N 0.522 109.365 108.800 0.071 0.000 2.194 46 G HA2 -0.083 3.878 3.960 0.001 0.000 0.236 46 G HA3 -0.083 3.878 3.960 0.001 0.000 0.236 46 G C 0.443 175.375 174.900 0.054 0.000 0.987 46 G CA -0.198 44.940 45.100 0.062 0.000 0.635 46 G HN 1.069 nan 8.290 nan 0.000 0.520 47 G N -0.761 108.077 108.800 0.063 0.000 2.539 47 G HA2 0.538 4.498 3.960 0.001 0.000 0.258 47 G HA3 0.538 4.498 3.960 0.001 0.000 0.258 47 G C 1.205 176.129 174.900 0.040 0.000 1.202 47 G CA 0.538 45.672 45.100 0.058 0.000 0.851 47 G HN 0.961 nan 8.290 nan 0.000 0.556 48 V N 0.485 120.405 119.914 0.010 0.000 2.515 48 V HA -0.105 4.015 4.120 0.001 0.000 0.250 48 V C 2.200 178.294 176.094 0.000 0.000 1.058 48 V CA 2.598 64.877 62.300 -0.035 0.000 1.064 48 V CB -0.470 31.285 31.823 -0.114 0.000 0.675 48 V HN 0.696 nan 8.190 nan 0.000 0.461 49 D N 0.524 120.953 120.400 0.047 0.000 2.084 49 D HA -0.142 4.499 4.640 0.001 0.000 0.194 49 D C 2.444 178.797 176.300 0.087 0.000 0.990 49 D CA 1.985 56.041 54.000 0.094 0.000 0.826 49 D CB -0.571 40.335 40.800 0.176 0.000 0.971 49 D HN 0.661 nan 8.370 nan 0.000 0.453 50 S N -0.152 115.604 115.700 0.092 0.000 2.402 50 S HA -0.111 4.359 4.470 0.001 0.000 0.229 50 S C 2.067 176.734 174.600 0.111 0.000 1.021 50 S CA 1.332 59.593 58.200 0.103 0.000 0.974 50 S CB -0.737 62.529 63.200 0.110 0.000 0.800 50 S HN 0.126 nan 8.310 nan 0.000 0.484 51 T N 2.505 117.119 114.554 0.100 0.000 2.708 51 T HA -0.082 4.268 4.350 0.001 0.000 0.266 51 T C 2.025 176.812 174.700 0.144 0.000 1.037 51 T CA 1.994 64.174 62.100 0.133 0.000 1.146 51 T CB -0.957 67.963 68.868 0.088 0.000 0.865 51 T HN 0.565 nan 8.240 nan 0.000 0.435 52 T N 0.955 115.559 114.554 0.083 0.000 2.674 52 T HA -0.144 4.207 4.350 0.001 0.000 0.265 52 T C 2.255 176.980 174.700 0.042 0.000 1.039 52 T CA 1.278 63.417 62.100 0.066 0.000 1.150 52 T CB -0.843 68.033 68.868 0.013 0.000 0.864 52 T HN 0.477 nan 8.240 nan 0.000 0.427 53 C N 1.473 120.794 119.300 0.034 0.000 2.429 53 C HA 0.047 4.507 4.460 0.001 0.000 0.277 53 C C 3.099 178.041 174.990 -0.080 0.000 1.262 53 C CA 0.912 59.929 59.018 -0.001 0.000 1.733 53 C CB -1.530 26.230 27.740 0.033 0.000 2.010 53 C HN 0.693 nan 8.230 nan 0.000 0.483 54 G N 0.085 108.871 108.800 -0.023 0.000 2.440 54 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 54 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 54 G C 1.729 176.510 174.900 -0.199 0.000 1.154 54 G CA 1.174 46.224 45.100 -0.084 0.000 0.767 54 G HN 0.554 nan 8.290 nan 0.000 0.552 55 R N 0.440 120.913 120.500 -0.046 0.000 2.075 55 R HA 0.123 4.463 4.340 0.001 0.000 0.232 55 R C 2.602 178.819 176.300 -0.139 0.000 1.126 55 R CA 1.012 57.062 56.100 -0.083 0.000 0.963 55 R CB -0.805 29.512 30.300 0.028 0.000 0.858 55 R HN 0.414 nan 8.270 nan 0.000 0.435 56 L N -0.250 120.903 121.223 -0.117 0.000 2.042 56 L HA -0.149 4.192 4.340 0.001 0.000 0.210 56 L C 2.468 179.217 176.870 -0.202 0.000 1.076 56 L CA 1.525 56.292 54.840 -0.122 0.000 0.749 56 L CB -0.746 41.267 42.059 -0.076 0.000 0.893 56 L HN 0.320 nan 8.230 nan 0.000 0.432 57 A N -0.438 122.169 122.820 -0.355 0.000 1.902 57 A HA -0.279 4.041 4.320 0.001 0.000 0.217 57 A C 2.214 179.523 177.584 -0.458 0.000 1.181 57 A CA 1.878 53.596 52.037 -0.531 0.000 0.623 57 A CB -0.495 17.866 19.000 -1.064 0.000 0.818 57 A HN 0.404 nan 8.150 nan 0.000 0.443 58 Q N -0.002 119.548 119.800 -0.417 0.000 2.119 58 Q HA -0.013 4.327 4.340 0.001 0.000 0.201 58 Q C 1.797 177.740 176.000 -0.095 0.000 0.972 58 Q CA 1.467 57.192 55.803 -0.130 0.000 0.847 58 Q CB -0.504 28.216 28.738 -0.029 0.000 0.903 58 Q HN 0.663 nan 8.270 nan 0.000 0.433 59 L N -0.398 120.751 121.223 -0.123 0.000 2.141 59 L HA -0.108 4.232 4.340 0.001 0.000 0.209 59 L C 2.333 179.148 176.870 -0.091 0.000 1.094 59 L CA 0.913 55.697 54.840 -0.094 0.000 0.763 59 L CB -0.765 41.240 42.059 -0.089 0.000 0.908 59 L HN 0.296 nan 8.230 nan 0.000 0.437 60 A N 0.397 123.151 122.820 -0.111 0.000 1.858 60 A HA -0.171 4.150 4.320 0.001 0.000 0.216 60 A C 2.321 179.838 177.584 -0.111 0.000 1.190 60 A CA 2.031 54.001 52.037 -0.111 0.000 0.617 60 A CB -0.929 17.998 19.000 -0.122 0.000 0.827 60 A HN 0.297 nan 8.150 nan 0.000 0.443 61 V N -2.034 117.842 119.914 -0.064 0.000 2.515 61 V HA -0.191 3.929 4.120 0.001 0.000 0.250 61 V C 1.874 177.964 176.094 -0.007 0.000 1.058 61 V CA 2.247 64.541 62.300 -0.010 0.000 1.064 61 V CB -1.068 30.833 31.823 0.131 0.000 0.675 61 V HN 0.594 nan 8.190 nan 0.000 0.461 62 E N 0.619 120.809 120.200 -0.016 0.000 2.077 62 E HA -0.198 4.153 4.350 0.001 0.000 0.193 62 E C 2.294 178.869 176.600 -0.042 0.000 0.989 62 E CA 1.697 58.087 56.400 -0.016 0.000 0.800 62 E CB -0.171 29.513 29.700 -0.027 0.000 0.746 62 E HN 0.758 nan 8.360 nan 0.000 0.452 63 E N 0.560 120.716 120.200 -0.075 0.000 2.106 63 E HA -0.140 4.210 4.350 0.001 0.000 0.192 63 E C 2.192 178.710 176.600 -0.138 0.000 0.984 63 E CA 0.581 56.924 56.400 -0.095 0.000 0.806 63 E CB 0.011 29.653 29.700 -0.097 0.000 0.750 63 E HN 0.231 nan 8.360 nan 0.000 0.458 64 L N 1.187 122.292 121.223 -0.197 0.000 2.056 64 L HA -0.169 4.172 4.340 0.001 0.000 0.207 64 L C 2.123 178.931 176.870 -0.104 0.000 1.078 64 L CA 0.698 55.348 54.840 -0.317 0.000 0.749 64 L CB -0.343 41.211 42.059 -0.842 0.000 0.901 64 L HN 0.117 nan 8.230 nan 0.000 0.433 65 N N -0.280 118.433 118.700 0.021 0.000 2.149 65 N HA -0.237 4.503 4.740 0.001 0.000 0.188 65 N C 1.864 177.424 175.510 0.084 0.000 1.019 65 N CA 1.179 54.329 53.050 0.166 0.000 0.857 65 N CB -0.132 38.442 38.487 0.144 0.000 0.997 65 N HN 0.307 nan 8.380 nan 0.000 0.426 66 Q N 0.972 120.776 119.800 0.006 0.000 2.049 66 Q HA -0.032 4.309 4.340 0.001 0.000 0.198 66 Q C 2.020 177.986 176.000 -0.057 0.000 0.971 66 Q CA 1.284 57.076 55.803 -0.018 0.000 0.833 66 Q CB -0.214 28.503 28.738 -0.036 0.000 0.896 66 Q HN 0.389 nan 8.270 nan 0.000 0.434 67 Q N -0.965 118.749 119.800 -0.142 0.000 2.096 67 Q HA -0.194 4.146 4.340 0.001 0.000 0.204 67 Q C 0.703 176.516 176.000 -0.310 0.000 0.982 67 Q CA 1.406 57.039 55.803 -0.284 0.000 0.850 67 Q CB 0.014 28.469 28.738 -0.472 0.000 0.901 67 Q HN 0.572 nan 8.270 nan 0.000 0.422 68 H N 0.032 119.120 119.070 0.030 0.000 2.505 68 H HA 0.171 4.727 4.556 0.000 0.000 0.289 68 H C -0.394 174.979 175.328 0.076 0.000 1.052 68 H CA -0.004 56.089 56.048 0.074 0.000 1.156 68 H CB -0.019 29.837 29.762 0.156 0.000 1.507 68 H HN 0.343 nan 8.280 nan 0.000 0.548 69 N N 1.444 120.216 118.700 0.119 0.000 2.669 69 N HA -0.198 4.543 4.740 0.001 0.000 0.266 69 N C -0.262 175.314 175.510 0.109 0.000 1.024 69 N CA 1.355 54.458 53.050 0.089 0.000 0.766 69 N CB -0.486 38.039 38.487 0.063 0.000 0.898 69 N HN 0.437 nan 8.380 nan 0.000 0.548 70 T N -2.654 111.981 114.554 0.134 0.000 2.762 70 T HA 0.663 5.013 4.350 0.001 0.000 0.301 70 T C 0.470 175.244 174.700 0.122 0.000 1.299 70 T CA 0.027 62.201 62.100 0.124 0.000 1.005 70 T CB 1.175 70.132 68.868 0.149 0.000 1.377 70 T HN 0.220 nan 8.240 nan 0.000 0.504 71 T N -1.279 113.328 114.554 0.089 0.000 3.111 71 T HA 0.367 4.718 4.350 0.001 0.000 0.284 71 T C 1.021 175.765 174.700 0.074 0.000 0.983 71 T CA -0.119 62.032 62.100 0.085 0.000 0.900 71 T CB 0.050 68.950 68.868 0.053 0.000 1.132 71 T HN 0.636 nan 8.240 nan 0.000 0.531 72 E N 0.729 120.946 120.200 0.029 0.000 2.077 72 E HA -0.039 4.311 4.350 0.001 0.000 0.193 72 E C -0.394 176.158 176.600 -0.079 0.000 0.989 72 E CA 0.857 57.209 56.400 -0.081 0.000 0.800 72 E CB -0.213 29.345 29.700 -0.238 0.000 0.746 72 E HN 0.631 nan 8.360 nan 0.000 0.452 73 Y N 1.551 121.889 120.300 0.064 0.000 2.497 73 Y HA -0.015 4.535 4.550 0.000 0.000 0.334 73 Y C 0.593 176.545 175.900 0.086 0.000 1.199 73 Y CA 0.199 58.344 58.100 0.074 0.000 1.425 73 Y CB 0.415 38.919 38.460 0.074 0.000 1.291 73 Y HN 0.039 nan 8.280 nan 0.000 0.562 74 Q N 2.591 122.547 119.800 0.260 0.000 2.353 74 Q HA 0.463 4.803 4.340 0.001 0.000 0.275 74 Q C -2.121 174.043 176.000 0.273 0.000 1.029 74 Q CA -1.003 54.936 55.803 0.227 0.000 0.848 74 Q CB 1.937 30.812 28.738 0.228 0.000 1.390 74 Q HN 0.546 nan 8.270 nan 0.000 0.401 75 F N 3.264 123.265 119.950 0.084 0.000 2.444 75 F HA 0.592 5.120 4.527 0.000 0.000 0.342 75 F C -1.397 174.448 175.800 0.076 0.000 1.121 75 F CA -1.462 56.573 58.000 0.059 0.000 0.997 75 F CB 1.057 40.072 39.000 0.025 0.000 1.130 75 F HN 0.595 nan 8.300 nan 0.000 0.454 76 I N 6.958 127.231 120.570 -0.494 0.000 2.337 76 I HA 0.388 4.559 4.170 0.001 0.000 0.285 76 I C 0.127 175.758 176.117 -0.809 0.000 1.041 76 I CA -0.736 60.271 61.300 -0.488 0.000 1.199 76 I CB 0.841 38.728 38.000 -0.189 0.000 1.370 76 I HN 0.773 nan 8.210 nan 0.000 0.470 77 A N 6.707 128.992 122.820 -0.892 0.000 2.450 77 A HA 0.569 4.889 4.320 0.001 0.000 0.255 77 A C -0.147 177.305 177.584 -0.221 0.000 1.096 77 A CA -0.175 51.542 52.037 -0.534 0.000 0.778 77 A CB 0.413 19.223 19.000 -0.317 0.000 1.031 77 A HN 0.488 nan 8.150 nan 0.000 0.494 78 V N 4.105 123.954 119.914 -0.108 0.000 2.444 78 V HA 0.367 4.487 4.120 0.001 0.000 0.294 78 V C 0.282 176.373 176.094 -0.006 0.000 1.022 78 V CA -0.610 61.660 62.300 -0.051 0.000 0.850 78 V CB 1.317 33.121 31.823 -0.032 0.000 0.992 78 V HN 0.957 nan 8.190 nan 0.000 0.426 79 R N 3.925 124.423 120.500 -0.003 0.000 2.308 79 R HA 0.612 4.953 4.340 0.001 0.000 0.305 79 R C -0.623 175.691 176.300 0.024 0.000 1.053 79 R CA -0.298 55.812 56.100 0.018 0.000 0.957 79 R CB 0.846 31.154 30.300 0.014 0.000 1.022 79 R HN 0.653 nan 8.270 nan 0.000 0.461 80 L N 5.654 126.901 121.223 0.041 0.000 2.732 80 L HA 0.312 4.652 4.340 0.001 0.000 0.246 80 L C -2.087 174.824 176.870 0.068 0.000 1.407 80 L CA -1.722 53.148 54.840 0.051 0.000 0.861 80 L CB 1.140 43.235 42.059 0.061 0.000 1.161 80 L HN 0.389 nan 8.230 nan 0.000 0.510 81 P HA -0.077 nan 4.420 nan 0.000 0.271 81 P C -1.104 176.254 177.300 0.097 0.000 1.216 81 P CA 0.027 63.170 63.100 0.071 0.000 0.776 81 P CB 0.739 32.460 31.700 0.035 0.000 0.881 82 Y N 2.845 123.151 120.300 0.010 0.000 2.425 82 Y HA 0.414 4.965 4.550 0.001 0.000 0.347 82 Y C 1.373 177.274 175.900 0.003 0.000 0.976 82 Y CA 1.262 59.365 58.100 0.005 0.000 1.190 82 Y CB 0.051 38.511 38.460 -0.000 0.000 1.136 82 Y HN 0.882 nan 8.280 nan 0.000 0.517 83 G N 5.011 113.529 108.800 -0.471 0.000 2.815 83 G HA2 -0.296 3.664 3.960 0.001 0.000 0.326 83 G HA3 -0.296 3.664 3.960 0.001 0.000 0.326 83 G C -0.154 174.676 174.900 -0.117 0.000 1.191 83 G CA 0.634 45.532 45.100 -0.336 0.000 0.965 83 G HN 0.584 nan 8.290 nan 0.000 0.564 84 E N 2.405 122.579 120.200 -0.044 0.000 2.242 84 E HA 0.596 4.946 4.350 0.001 0.000 0.275 84 E C 0.749 177.369 176.600 0.034 0.000 1.002 84 E CA 0.346 56.745 56.400 -0.002 0.000 0.841 84 E CB 0.896 30.600 29.700 0.006 0.000 1.109 84 E HN 1.026 nan 8.360 nan 0.000 0.394 85 Q N 1.544 121.361 119.800 0.029 0.000 2.262 85 Q HA 0.267 4.608 4.340 0.001 0.000 0.272 85 Q C 1.044 177.070 176.000 0.045 0.000 1.076 85 Q CA 0.587 56.415 55.803 0.041 0.000 0.905 85 Q CB -0.421 28.336 28.738 0.032 0.000 1.182 85 Q HN 0.645 nan 8.270 nan 0.000 0.390 86 K N 1.421 121.854 120.400 0.055 0.000 2.026 86 K HA -0.085 4.235 4.320 0.001 0.000 0.208 86 K C 0.651 177.276 176.600 0.041 0.000 1.048 86 K CA 1.550 57.866 56.287 0.049 0.000 0.929 86 K CB 0.280 32.811 32.500 0.052 0.000 0.713 86 K HN 0.786 nan 8.250 nan 0.000 0.439 87 D N -0.659 119.766 120.400 0.042 0.000 2.441 87 D HA 0.190 4.831 4.640 0.001 0.000 0.287 87 D C 0.600 176.922 176.300 0.037 0.000 1.198 87 D CA -0.288 53.735 54.000 0.039 0.000 0.894 87 D CB 0.950 41.775 40.800 0.042 0.000 1.070 87 D HN 0.393 nan 8.370 nan 0.000 0.499 88 E N 1.235 121.455 120.200 0.033 0.000 2.077 88 E HA -0.177 4.173 4.350 0.001 0.000 0.193 88 E C 0.934 177.552 176.600 0.031 0.000 0.989 88 E CA 1.448 57.865 56.400 0.030 0.000 0.800 88 E CB 0.324 30.039 29.700 0.024 0.000 0.746 88 E HN 0.234 nan 8.360 nan 0.000 0.452 89 D N -0.059 120.359 120.400 0.029 0.000 2.144 89 D HA -0.159 4.482 4.640 0.001 0.000 0.199 89 D C 1.789 178.109 176.300 0.034 0.000 0.984 89 D CA 1.165 55.183 54.000 0.029 0.000 0.834 89 D CB -0.188 40.628 40.800 0.026 0.000 0.955 89 D HN 0.244 nan 8.370 nan 0.000 0.465 90 E N 0.898 121.119 120.200 0.036 0.000 2.051 90 E HA -0.102 4.248 4.350 0.001 0.000 0.192 90 E C 1.909 178.537 176.600 0.046 0.000 0.991 90 E CA 1.486 57.910 56.400 0.039 0.000 0.799 90 E CB -0.283 29.442 29.700 0.041 0.000 0.748 90 E HN 0.145 nan 8.360 nan 0.000 0.449 91 A N 0.351 123.200 122.820 0.047 0.000 1.930 91 A HA -0.188 4.132 4.320 0.001 0.000 0.217 91 A C 2.135 179.751 177.584 0.054 0.000 1.175 91 A CA 1.477 53.547 52.037 0.053 0.000 0.627 91 A CB -0.520 18.509 19.000 0.048 0.000 0.815 91 A HN 0.226 nan 8.150 nan 0.000 0.443 92 Q N -0.846 118.981 119.800 0.045 0.000 2.084 92 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 92 Q C 2.105 178.139 176.000 0.056 0.000 0.978 92 Q CA 1.406 57.236 55.803 0.044 0.000 0.844 92 Q CB -0.705 28.054 28.738 0.034 0.000 0.898 92 Q HN 0.584 nan 8.270 nan 0.000 0.426 93 L N 0.700 121.957 121.223 0.057 0.000 2.083 93 L HA -0.081 4.259 4.340 0.001 0.000 0.209 93 L C 2.080 179.012 176.870 0.104 0.000 1.083 93 L CA 2.028 56.909 54.840 0.068 0.000 0.752 93 L CB -0.879 41.209 42.059 0.047 0.000 0.899 93 L HN 0.128 nan 8.230 nan 0.000 0.433 94 A N -0.541 122.339 122.820 0.099 0.000 1.902 94 A HA -0.170 4.151 4.320 0.001 0.000 0.217 94 A C 2.266 179.953 177.584 0.173 0.000 1.181 94 A CA 1.956 54.079 52.037 0.143 0.000 0.623 94 A CB -0.873 18.194 19.000 0.112 0.000 0.818 94 A HN 0.491 nan 8.150 nan 0.000 0.443 95 L N 0.425 121.717 121.223 0.115 0.000 2.083 95 L HA -0.187 4.154 4.340 0.001 0.000 0.209 95 L C 3.023 179.943 176.870 0.084 0.000 1.083 95 L CA 1.611 56.505 54.840 0.090 0.000 0.752 95 L CB -0.497 41.593 42.059 0.052 0.000 0.899 95 L HN 0.641 nan 8.230 nan 0.000 0.433 96 S N -0.399 115.358 115.700 0.095 0.000 2.402 96 S HA -0.215 4.255 4.470 0.001 0.000 0.229 96 S C 1.894 176.565 174.600 0.117 0.000 1.021 96 S CA 0.860 59.111 58.200 0.085 0.000 0.974 96 S CB -0.613 62.636 63.200 0.082 0.000 0.800 96 S HN 0.437 nan 8.310 nan 0.000 0.484 97 F N 1.961 121.926 119.950 0.025 0.000 2.219 97 F HA 0.336 4.864 4.527 0.001 0.000 0.294 97 F C 1.804 177.622 175.800 0.031 0.000 1.086 97 F CA 0.477 58.490 58.000 0.022 0.000 1.330 97 F CB -0.246 38.764 39.000 0.017 0.000 1.047 97 F HN 0.127 nan 8.300 nan 0.000 0.495 98 I N 0.402 120.947 120.570 -0.041 0.000 2.286 98 I HA -0.229 3.941 4.170 0.001 0.000 0.248 98 I C 0.686 176.737 176.117 -0.110 0.000 1.115 98 I CA 1.061 62.299 61.300 -0.103 0.000 1.392 98 I CB -0.465 37.618 38.000 0.138 0.000 1.065 98 I HN 0.039 nan 8.210 nan 0.000 0.418 99 R N -0.199 120.272 120.500 -0.049 0.000 3.146 99 R HA -0.135 4.205 4.340 0.001 0.000 0.250 99 R C -2.355 173.947 176.300 0.003 0.000 0.912 99 R CA -0.274 55.803 56.100 -0.038 0.000 0.633 99 R CB -1.802 28.448 30.300 -0.083 0.000 1.180 99 R HN 0.323 nan 8.270 nan 0.000 0.464 100 P HA 0.020 nan 4.420 nan 0.000 0.272 100 P C 0.630 177.904 177.300 -0.043 0.000 1.230 100 P CA -0.130 63.017 63.100 0.078 0.000 0.788 100 P CB 0.710 32.366 31.700 -0.074 0.000 0.949 101 T N 0.263 114.788 114.554 -0.049 0.000 2.720 101 T HA -0.134 4.216 4.350 0.001 0.000 0.268 101 T C 0.344 174.719 174.700 -0.543 0.000 1.037 101 T CA 1.728 63.682 62.100 -0.243 0.000 1.144 101 T CB -0.584 68.203 68.868 -0.134 0.000 0.864 101 T HN 0.629 nan 8.240 nan 0.000 0.444 102 H N -0.896 118.115 119.070 -0.099 0.000 2.980 102 H HA 0.591 5.148 4.556 0.001 0.000 0.367 102 H C -0.850 174.378 175.328 -0.168 0.000 1.206 102 H CA -0.866 55.115 56.048 -0.111 0.000 1.126 102 H CB 1.795 31.495 29.762 -0.104 0.000 1.838 102 H HN 0.165 nan 8.280 nan 0.000 0.552 103 S N 0.779 116.485 115.700 0.011 0.000 2.575 103 S HA 0.697 5.168 4.470 0.001 0.000 0.278 103 S C -0.885 173.694 174.600 -0.035 0.000 1.139 103 S CA -0.667 57.499 58.200 -0.056 0.000 0.954 103 S CB 0.946 64.115 63.200 -0.052 0.000 1.054 103 S HN 0.739 nan 8.310 nan 0.000 0.483 104 V N -0.480 119.401 119.914 -0.055 0.000 3.126 104 V HA 0.955 5.076 4.120 0.001 0.000 0.314 104 V C -0.229 175.844 176.094 -0.035 0.000 1.138 104 V CA -0.790 61.483 62.300 -0.045 0.000 1.034 104 V CB 1.528 33.315 31.823 -0.060 0.000 1.075 104 V HN 0.972 nan 8.190 nan 0.000 0.442 105 S N 0.460 116.144 115.700 -0.027 0.000 2.519 105 S HA 0.778 5.248 4.470 0.001 0.000 0.309 105 S C -1.062 173.529 174.600 -0.015 0.000 1.100 105 S CA -0.424 57.767 58.200 -0.016 0.000 1.059 105 S CB 1.356 64.549 63.200 -0.012 0.000 1.008 105 S HN 0.922 nan 8.310 nan 0.000 0.478 106 V N 6.171 126.082 119.914 -0.004 0.000 2.380 106 V HA 0.399 4.519 4.120 0.001 0.000 0.286 106 V C -0.051 176.048 176.094 0.008 0.000 1.015 106 V CA -1.063 61.237 62.300 0.000 0.000 0.834 106 V CB 1.422 33.251 31.823 0.009 0.000 1.009 106 V HN 0.858 nan 8.190 nan 0.000 0.428 107 N N 4.573 123.269 118.700 -0.006 0.000 2.420 107 N HA 0.201 4.941 4.740 0.001 0.000 0.262 107 N C 0.957 176.462 175.510 -0.010 0.000 1.144 107 N CA -0.174 52.865 53.050 -0.018 0.000 0.952 107 N CB 1.319 39.776 38.487 -0.049 0.000 1.081 107 N HN 0.805 nan 8.380 nan 0.000 0.480 108 I N 1.158 121.741 120.570 0.021 0.000 3.793 108 I HA 0.062 4.233 4.170 0.001 0.000 0.315 108 I C 1.840 177.993 176.117 0.060 0.000 1.275 108 I CA 0.012 61.351 61.300 0.065 0.000 1.214 108 I CB 0.106 38.182 38.000 0.126 0.000 1.018 108 I HN 0.371 nan 8.210 nan 0.000 0.439 109 K N 2.347 122.686 120.400 -0.101 0.000 2.044 109 K HA -0.200 4.120 4.320 0.001 0.000 0.210 109 K C 2.209 178.770 176.600 -0.064 0.000 1.049 109 K CA 1.964 58.075 56.287 -0.293 0.000 0.927 109 K CB -0.152 31.977 32.500 -0.618 0.000 0.713 109 K HN 0.494 nan 8.250 nan 0.000 0.443 110 A N 0.554 123.344 122.820 -0.049 0.000 1.877 110 A HA -0.060 4.260 4.320 0.001 0.000 0.216 110 A C 2.380 179.983 177.584 0.033 0.000 1.186 110 A CA 1.894 53.926 52.037 -0.009 0.000 0.620 110 A CB -1.185 17.805 19.000 -0.017 0.000 0.822 110 A HN 0.566 nan 8.150 nan 0.000 0.443 111 G N -0.671 108.155 108.800 0.044 0.000 2.402 111 G HA2 -0.065 3.895 3.960 0.001 0.000 0.216 111 G HA3 -0.065 3.895 3.960 0.001 0.000 0.216 111 G C 1.517 176.470 174.900 0.088 0.000 1.162 111 G CA 1.163 46.299 45.100 0.060 0.000 0.777 111 G HN 0.296 nan 8.290 nan 0.000 0.539 112 V N 1.501 121.490 119.914 0.125 0.000 2.295 112 V HA -0.167 3.953 4.120 0.001 0.000 0.246 112 V C 2.591 178.792 176.094 0.178 0.000 1.049 112 V CA 2.278 64.675 62.300 0.162 0.000 1.024 112 V CB -0.414 31.564 31.823 0.259 0.000 0.648 112 V HN 0.271 nan 8.190 nan 0.000 0.447 113 D N 0.503 121.014 120.400 0.185 0.000 2.144 113 D HA -0.093 4.547 4.640 0.001 0.000 0.200 113 D C 2.200 178.578 176.300 0.130 0.000 0.978 113 D CA 1.532 55.636 54.000 0.174 0.000 0.833 113 D CB -0.648 40.229 40.800 0.128 0.000 0.961 113 D HN 0.468 nan 8.370 nan 0.000 0.470 114 G N 0.597 109.451 108.800 0.090 0.000 2.422 114 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 114 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 114 G C 1.750 176.690 174.900 0.068 0.000 1.146 114 G CA 0.330 45.467 45.100 0.062 0.000 0.769 114 G HN 0.250 nan 8.290 nan 0.000 0.547 115 L N -0.829 120.448 121.223 0.091 0.000 2.068 115 L HA 0.041 4.382 4.340 0.001 0.000 0.204 115 L C 2.612 179.549 176.870 0.113 0.000 1.076 115 L CA 1.271 56.164 54.840 0.088 0.000 0.753 115 L CB -0.497 41.613 42.059 0.086 0.000 0.910 115 L HN 0.294 nan 8.230 nan 0.000 0.439 116 H N 0.282 119.384 119.070 0.053 0.000 2.353 116 H HA -0.113 4.444 4.556 0.001 0.000 0.300 116 H C 2.088 177.470 175.328 0.090 0.000 1.090 116 H CA 1.566 57.650 56.048 0.059 0.000 1.327 116 H CB 0.105 29.888 29.762 0.036 0.000 1.383 116 H HN 0.262 nan 8.280 nan 0.000 0.508 117 A N 0.980 123.790 122.820 -0.017 0.000 1.877 117 A HA -0.046 4.275 4.320 0.001 0.000 0.216 117 A C 2.652 180.243 177.584 0.011 0.000 1.186 117 A CA 1.746 53.759 52.037 -0.040 0.000 0.620 117 A CB -1.418 17.596 19.000 0.024 0.000 0.822 117 A HN 0.628 nan 8.150 nan 0.000 0.443 118 A N -0.559 122.273 122.820 0.021 0.000 1.865 118 A HA -0.136 4.184 4.320 0.001 0.000 0.217 118 A C 2.483 180.096 177.584 0.049 0.000 1.191 118 A CA 2.311 54.370 52.037 0.037 0.000 0.623 118 A CB -1.030 17.986 19.000 0.027 0.000 0.826 118 A HN 0.453 nan 8.150 nan 0.000 0.444 119 S N -1.718 113.994 115.700 0.020 0.000 2.368 119 S HA -0.151 4.320 4.470 0.001 0.000 0.224 119 S C 1.975 176.567 174.600 -0.014 0.000 1.029 119 S CA 1.054 59.259 58.200 0.009 0.000 0.988 119 S CB -0.524 62.689 63.200 0.022 0.000 0.838 119 S HN 0.753 nan 8.310 nan 0.000 0.462 120 H N 0.246 119.216 119.070 -0.165 0.000 2.357 120 H HA -0.122 4.435 4.556 0.001 0.000 0.301 120 H C 2.244 177.534 175.328 -0.063 0.000 1.082 120 H CA 2.061 58.005 56.048 -0.173 0.000 1.342 120 H CB -0.325 29.220 29.762 -0.363 0.000 1.389 120 H HN 0.530 nan 8.280 nan 0.000 0.511 121 H N 0.436 119.488 119.070 -0.030 0.000 2.352 121 H HA -0.059 4.497 4.556 0.001 0.000 0.299 121 H C 2.254 177.531 175.328 -0.085 0.000 1.097 121 H CA 2.079 58.102 56.048 -0.041 0.000 1.311 121 H CB -0.258 29.505 29.762 0.002 0.000 1.377 121 H HN 0.422 nan 8.280 nan 0.000 0.504 122 A N 0.403 123.211 122.820 -0.020 0.000 1.940 122 A HA -0.119 4.202 4.320 0.001 0.000 0.219 122 A C 2.435 179.934 177.584 -0.143 0.000 1.176 122 A CA 1.648 53.646 52.037 -0.066 0.000 0.631 122 A CB -0.704 18.291 19.000 -0.008 0.000 0.814 122 A HN 0.501 nan 8.150 nan 0.000 0.446 123 L N -1.394 119.723 121.223 -0.176 0.000 2.209 123 L HA -0.023 4.317 4.340 0.001 0.000 0.207 123 L C 3.007 179.735 176.870 -0.237 0.000 1.094 123 L CA 0.702 55.431 54.840 -0.185 0.000 0.790 123 L CB -0.487 41.467 42.059 -0.176 0.000 0.932 123 L HN 0.420 nan 8.230 nan 0.000 0.447 124 A N 0.650 123.265 122.820 -0.342 0.000 1.933 124 A HA -0.192 4.128 4.320 0.001 0.000 0.218 124 A C 1.927 179.379 177.584 -0.221 0.000 1.175 124 A CA 1.616 53.467 52.037 -0.309 0.000 0.628 124 A CB -0.499 18.299 19.000 -0.337 0.000 0.814 124 A HN 0.447 nan 8.150 nan 0.000 0.444 125 N N -0.055 118.491 118.700 -0.257 0.000 2.364 125 N HA -0.104 4.636 4.740 0.001 0.000 0.183 125 N C 1.469 176.904 175.510 -0.124 0.000 1.022 125 N CA 1.846 54.780 53.050 -0.193 0.000 0.883 125 N CB -0.392 37.965 38.487 -0.216 0.000 0.965 125 N HN 0.738 nan 8.380 nan 0.000 0.438 126 T N -4.370 110.112 114.554 -0.121 0.000 3.010 126 T HA 0.321 4.671 4.350 0.001 0.000 0.257 126 T C 1.246 175.904 174.700 -0.070 0.000 1.020 126 T CA 0.355 62.405 62.100 -0.084 0.000 0.938 126 T CB 0.378 69.200 68.868 -0.078 0.000 1.049 126 T HN 0.185 nan 8.240 nan 0.000 0.522 127 G N 1.637 110.390 108.800 -0.078 0.000 2.249 127 G HA2 -0.237 3.724 3.960 0.001 0.000 0.273 127 G HA3 -0.237 3.724 3.960 0.001 0.000 0.273 127 G C 0.545 175.414 174.900 -0.051 0.000 1.036 127 G CA 0.625 45.690 45.100 -0.059 0.000 0.824 127 G HN 0.576 nan 8.290 nan 0.000 0.504 128 L N -0.736 120.450 121.223 -0.062 0.000 2.416 128 L HA 0.335 4.675 4.340 0.001 0.000 0.216 128 L C 1.648 178.492 176.870 -0.043 0.000 1.098 128 L CA 0.083 54.895 54.840 -0.048 0.000 0.840 128 L CB 0.077 42.106 42.059 -0.050 0.000 0.981 128 L HN 0.310 nan 8.230 nan 0.000 0.462 129 I N 2.445 122.979 120.570 -0.059 0.000 2.436 129 I HA 0.090 4.261 4.170 0.001 0.000 0.289 129 I C -1.702 174.405 176.117 -0.018 0.000 1.083 129 I CA -1.544 59.731 61.300 -0.040 0.000 1.372 129 I CB 0.145 38.103 38.000 -0.070 0.000 1.408 129 I HN -0.007 nan 8.210 nan 0.000 0.516 130 P HA 0.383 nan 4.420 nan 0.000 0.281 130 P C -0.749 176.559 177.300 0.014 0.000 1.264 130 P CA -0.494 62.608 63.100 0.004 0.000 0.824 130 P CB 1.350 33.054 31.700 0.006 0.000 1.092 136 V N 2.892 122.866 119.914 0.100 0.000 2.688 136 V HA -0.168 3.953 4.120 0.001 0.000 0.256 136 V C 1.565 177.674 176.094 0.026 0.000 1.084 136 V CA 2.839 65.191 62.300 0.087 0.000 1.103 136 V CB -0.270 31.615 31.823 0.104 0.000 0.688 136 V HN 0.579 nan 8.190 nan 0.000 0.480 137 D N -0.738 119.685 120.400 0.039 0.000 2.103 137 D HA -0.192 4.448 4.640 0.001 0.000 0.199 137 D C 1.946 178.272 176.300 0.043 0.000 0.978 137 D CA 1.498 55.504 54.000 0.011 0.000 0.829 137 D CB -0.096 40.719 40.800 0.026 0.000 0.981 137 D HN 0.519 nan 8.370 nan 0.000 0.464 138 F N 1.553 121.470 119.950 -0.056 0.000 2.234 138 F HA -0.031 4.497 4.527 0.001 0.000 0.299 138 F C 2.163 177.935 175.800 -0.046 0.000 1.087 138 F CA 0.732 58.699 58.000 -0.054 0.000 1.340 138 F CB -0.337 38.638 39.000 -0.043 0.000 1.031 138 F HN -0.059 nan 8.300 nan 0.000 0.500 139 I N 0.041 120.539 120.570 -0.121 0.000 2.202 139 I HA -0.278 3.892 4.170 0.001 0.000 0.242 139 I C 2.544 178.541 176.117 -0.201 0.000 1.091 139 I CA 1.375 62.563 61.300 -0.186 0.000 1.368 139 I CB -0.503 37.490 38.000 -0.011 0.000 1.058 139 I HN 0.011 nan 8.210 nan 0.000 0.410 140 K N 0.956 121.233 120.400 -0.206 0.000 2.147 140 K HA -0.136 4.184 4.320 0.001 0.000 0.205 140 K C 2.067 178.512 176.600 -0.259 0.000 1.049 140 K CA 1.314 57.423 56.287 -0.297 0.000 0.936 140 K CB -0.258 31.977 32.500 -0.441 0.000 0.722 140 K HN 0.404 nan 8.250 nan 0.000 0.446 141 G N 0.802 109.465 108.800 -0.229 0.000 2.440 141 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 141 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 141 G C 1.098 175.882 174.900 -0.193 0.000 1.154 141 G CA 1.093 46.077 45.100 -0.192 0.000 0.767 141 G HN 0.417 nan 8.290 nan 0.000 0.552 142 N N -0.179 118.355 118.700 -0.276 0.000 2.216 142 N HA -0.058 4.683 4.740 0.001 0.000 0.183 142 N C 2.184 177.626 175.510 -0.113 0.000 1.017 142 N CA 0.733 53.648 53.050 -0.226 0.000 0.861 142 N CB 0.002 38.285 38.487 -0.340 0.000 0.986 142 N HN 0.173 nan 8.380 nan 0.000 0.428 143 V N 1.746 121.595 119.914 -0.108 0.000 2.407 143 V HA -0.245 3.875 4.120 0.001 0.000 0.248 143 V C 2.017 178.094 176.094 -0.028 0.000 1.055 143 V CA 1.619 63.893 62.300 -0.044 0.000 1.049 143 V CB -0.417 31.388 31.823 -0.030 0.000 0.662 143 V HN 0.290 nan 8.190 nan 0.000 0.455 144 K N 0.515 120.872 120.400 -0.071 0.000 2.026 144 K HA -0.096 4.225 4.320 0.001 0.000 0.208 144 K C 2.356 178.962 176.600 0.010 0.000 1.048 144 K CA 1.492 57.757 56.287 -0.036 0.000 0.929 144 K CB -0.477 31.958 32.500 -0.108 0.000 0.713 144 K HN 0.454 nan 8.250 nan 0.000 0.439 145 A N 1.650 124.469 122.820 -0.002 0.000 1.972 145 A HA -0.169 4.151 4.320 0.001 0.000 0.219 145 A C 2.017 179.640 177.584 0.066 0.000 1.169 145 A CA 1.342 53.401 52.037 0.038 0.000 0.635 145 A CB -0.340 18.680 19.000 0.033 0.000 0.810 145 A HN 0.220 nan 8.150 nan 0.000 0.446 146 R N -0.869 119.664 120.500 0.055 0.000 2.161 146 R HA 0.132 4.473 4.340 0.001 0.000 0.213 146 R C 2.372 178.718 176.300 0.078 0.000 1.055 146 R CA 0.826 56.972 56.100 0.077 0.000 0.996 146 R CB -0.279 30.062 30.300 0.068 0.000 0.901 146 R HN 0.487 nan 8.270 nan 0.000 0.456 147 A N 1.508 124.369 122.820 0.068 0.000 1.929 147 A HA -0.057 4.263 4.320 0.001 0.000 0.216 147 A C 1.142 178.779 177.584 0.088 0.000 1.176 147 A CA 0.599 52.682 52.037 0.076 0.000 0.628 147 A CB -0.156 18.892 19.000 0.080 0.000 0.816 147 A HN 0.139 nan 8.150 nan 0.000 0.444 151 A N 0.058 122.946 122.820 0.114 0.000 1.883 151 A HA -0.308 4.013 4.320 0.001 0.000 0.217 151 A C 1.892 179.529 177.584 0.088 0.000 1.186 151 A CA 2.670 54.763 52.037 0.093 0.000 0.624 151 A CB -0.535 18.508 19.000 0.072 0.000 0.822 151 A HN 0.695 nan 8.150 nan 0.000 0.444 152 Q N -1.987 117.867 119.800 0.090 0.000 2.084 152 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 152 Q C 1.936 177.917 176.000 -0.032 0.000 0.978 152 Q CA 1.891 57.707 55.803 0.021 0.000 0.844 152 Q CB -0.299 28.444 28.738 0.007 0.000 0.898 152 Q HN 0.843 nan 8.270 nan 0.000 0.426 153 Y N 0.602 120.915 120.300 0.022 0.000 2.314 153 Y HA -0.165 4.385 4.550 0.001 0.000 0.293 153 Y C 2.308 178.200 175.900 -0.013 0.000 1.129 153 Y CA 1.237 59.338 58.100 0.002 0.000 1.201 153 Y CB 0.105 38.566 38.460 0.003 0.000 0.999 153 Y HN 0.187 nan 8.280 nan 0.000 0.541 154 E N 0.540 120.824 120.200 0.140 0.000 2.077 154 E HA -0.204 4.146 4.350 0.001 0.000 0.193 154 E C 1.978 178.651 176.600 0.120 0.000 0.989 154 E CA 1.567 58.021 56.400 0.090 0.000 0.800 154 E CB -0.279 29.492 29.700 0.118 0.000 0.746 154 E HN 0.470 nan 8.360 nan 0.000 0.452 155 I N 0.879 121.512 120.570 0.105 0.000 2.226 155 I HA -0.256 3.914 4.170 0.001 0.000 0.245 155 I C 2.569 178.702 176.117 0.026 0.000 1.100 155 I CA 1.009 62.364 61.300 0.090 0.000 1.374 155 I CB -0.353 37.654 38.000 0.012 0.000 1.057 155 I HN 0.203 nan 8.210 nan 0.000 0.413 156 A N 0.939 123.725 122.820 -0.057 0.000 1.940 156 A HA -0.141 4.179 4.320 0.001 0.000 0.219 156 A C 2.427 179.924 177.584 -0.145 0.000 1.176 156 A CA 1.906 53.858 52.037 -0.142 0.000 0.631 156 A CB -1.420 17.440 19.000 -0.233 0.000 0.814 156 A HN 0.475 nan 8.150 nan 0.000 0.446 157 G N -1.527 107.220 108.800 -0.088 0.000 2.446 157 G HA2 -0.235 3.726 3.960 0.001 0.000 0.217 157 G HA3 -0.235 3.726 3.960 0.001 0.000 0.217 157 G C 1.467 176.272 174.900 -0.158 0.000 1.168 157 G CA 1.262 46.279 45.100 -0.138 0.000 0.771 157 G HN 0.521 nan 8.290 nan 0.000 0.551 158 Y N 0.582 120.840 120.300 -0.070 0.000 2.181 158 Y HA -0.085 4.466 4.550 0.001 0.000 0.288 158 Y C 3.067 178.913 175.900 -0.091 0.000 1.146 158 Y CA 1.493 59.551 58.100 -0.069 0.000 1.164 158 Y CB -0.407 38.015 38.460 -0.063 0.000 0.982 158 Y HN 0.163 nan 8.280 nan 0.000 0.515 159 V N -3.118 116.821 119.914 0.041 0.000 3.354 159 V HA 0.437 4.557 4.120 0.001 0.000 0.258 159 V C 1.091 177.118 176.094 -0.112 0.000 1.159 159 V CA 0.502 62.779 62.300 -0.037 0.000 1.125 159 V CB -0.506 31.282 31.823 -0.058 0.000 0.774 159 V HN 0.454 nan 8.190 nan 0.000 0.464 160 G N -0.490 108.173 108.800 -0.228 0.000 2.799 160 G HA2 0.349 4.310 3.960 0.001 0.000 0.271 160 G HA3 0.349 4.310 3.960 0.001 0.000 0.271 160 G C 0.070 174.547 174.900 -0.706 0.000 1.067 160 G CA 0.099 44.904 45.100 -0.492 0.000 1.251 160 G HN 1.653 nan 8.290 nan 0.000 0.560 161 G N -0.569 107.752 108.800 -0.798 0.000 2.682 161 G HA2 0.786 4.746 3.960 0.001 0.000 0.290 161 G HA3 0.786 4.746 3.960 0.001 0.000 0.290 161 G C -0.616 174.098 174.900 -0.311 0.000 1.425 161 G CA -1.111 43.720 45.100 -0.448 0.000 0.807 161 G HN 0.816 nan 8.290 nan 0.000 0.482 162 L N 0.350 121.534 121.223 -0.066 0.000 2.322 162 L HA 0.546 4.886 4.340 0.001 0.000 0.279 162 L C -0.116 176.693 176.870 -0.103 0.000 1.036 162 L CA -1.132 53.692 54.840 -0.026 0.000 0.807 162 L CB 1.925 44.023 42.059 0.063 0.000 1.226 162 L HN 0.163 nan 8.230 nan 0.000 0.433 163 V N 4.232 124.017 119.914 -0.216 0.000 2.406 163 V HA 0.271 4.392 4.120 0.001 0.000 0.272 163 V C 0.329 176.375 176.094 -0.079 0.000 1.043 163 V CA -0.410 61.734 62.300 -0.258 0.000 0.915 163 V CB 1.316 32.722 31.823 -0.696 0.000 0.988 163 V HN 0.475 nan 8.190 nan 0.000 0.466 164 L N 4.130 125.348 121.223 -0.008 0.000 2.395 164 L HA 0.687 5.028 4.340 0.001 0.000 0.269 164 L C 0.919 177.822 176.870 0.055 0.000 1.133 164 L CA 0.281 55.143 54.840 0.036 0.000 0.812 164 L CB 0.873 42.958 42.059 0.043 0.000 1.125 164 L HN 0.754 nan 8.230 nan 0.000 0.452 165 G N -0.985 107.856 108.800 0.069 0.000 2.432 165 G HA2 0.490 4.450 3.960 0.001 0.000 0.331 165 G HA3 0.490 4.450 3.960 0.001 0.000 0.331 165 G C 0.279 175.217 174.900 0.064 0.000 1.170 165 G CA -0.072 45.066 45.100 0.063 0.000 0.943 165 G HN 0.633 nan 8.290 nan 0.000 0.483 166 T N -1.843 112.742 114.554 0.052 0.000 3.092 166 T HA 0.156 4.506 4.350 0.001 0.000 0.258 166 T C 0.373 175.095 174.700 0.038 0.000 1.031 166 T CA -0.100 62.042 62.100 0.069 0.000 0.925 166 T CB 0.018 68.937 68.868 0.085 0.000 1.036 166 T HN 0.444 nan 8.240 nan 0.000 0.544 167 D N 2.634 123.015 120.400 -0.031 0.000 2.488 167 D HA 0.200 4.840 4.640 0.001 0.000 0.238 167 D C 0.163 176.459 176.300 -0.007 0.000 1.138 167 D CA 0.207 54.126 54.000 -0.136 0.000 0.873 167 D CB 0.399 41.079 40.800 -0.201 0.000 1.183 167 D HN 0.736 nan 8.370 nan 0.000 0.458 168 H N -0.707 118.412 119.070 0.082 0.000 2.908 168 H HA 0.500 5.056 4.556 0.001 0.000 0.350 168 H C 0.709 176.066 175.328 0.049 0.000 1.217 168 H CA -1.018 55.060 56.048 0.050 0.000 1.168 168 H CB 0.833 30.589 29.762 -0.010 0.000 1.891 168 H HN 0.149 nan 8.280 nan 0.000 0.566 169 S N -0.253 115.502 115.700 0.091 0.000 2.419 169 S HA -0.141 4.329 4.470 0.001 0.000 0.233 169 S C 2.070 176.771 174.600 0.168 0.000 1.016 169 S CA 1.104 59.297 58.200 -0.012 0.000 0.974 169 S CB -0.490 62.552 63.200 -0.264 0.000 0.786 169 S HN 0.735 nan 8.310 nan 0.000 0.492 170 A N 1.422 124.446 122.820 0.340 0.000 1.929 170 A HA -0.074 4.247 4.320 0.001 0.000 0.216 170 A C 2.047 179.810 177.584 0.298 0.000 1.176 170 A CA 1.399 53.637 52.037 0.334 0.000 0.628 170 A CB -0.427 18.789 19.000 0.360 0.000 0.816 170 A HN 0.582 nan 8.150 nan 0.000 0.444 171 E N -0.147 120.179 120.200 0.209 0.000 2.107 171 E HA -0.182 4.168 4.350 0.001 0.000 0.191 171 E C 1.971 178.655 176.600 0.140 0.000 0.982 171 E CA 0.890 57.339 56.400 0.081 0.000 0.809 171 E CB -0.221 29.315 29.700 -0.273 0.000 0.756 171 E HN 0.605 nan 8.360 nan 0.000 0.459 172 N N 1.258 120.035 118.700 0.128 0.000 2.058 172 N HA -0.182 4.559 4.740 0.001 0.000 0.191 172 N C 2.133 177.766 175.510 0.205 0.000 1.037 172 N CA 1.228 54.405 53.050 0.212 0.000 0.848 172 N CB -0.254 38.415 38.487 0.303 0.000 1.021 172 N HN 0.331 nan 8.380 nan 0.000 0.422 173 I N 1.056 121.733 120.570 0.179 0.000 2.454 173 I HA -0.216 3.954 4.170 0.001 0.000 0.254 173 I C 1.452 177.582 176.117 0.022 0.000 1.156 173 I CA 1.552 62.964 61.300 0.186 0.000 1.433 173 I CB -0.210 37.900 38.000 0.182 0.000 1.082 173 I HN 0.291 nan 8.210 nan 0.000 0.432 174 T N -2.725 111.734 114.554 -0.158 0.000 3.086 174 T HA 0.233 4.583 4.350 0.001 0.000 0.250 174 T C 1.444 175.880 174.700 -0.439 0.000 1.074 174 T CA 0.353 62.134 62.100 -0.531 0.000 0.988 174 T CB 0.153 68.247 68.868 -1.290 0.000 0.988 174 T HN 0.511 nan 8.240 nan 0.000 0.530 175 G N 1.743 110.466 108.800 -0.128 0.000 2.258 175 G HA2 -0.235 3.726 3.960 0.001 0.000 0.274 175 G HA3 -0.235 3.726 3.960 0.001 0.000 0.274 175 G C -0.086 174.795 174.900 -0.033 0.000 1.021 175 G CA -0.114 44.900 45.100 -0.144 0.000 0.798 175 G HN 0.510 nan 8.290 nan 0.000 0.507 176 F N 1.018 121.000 119.950 0.052 0.000 2.659 176 F HA 0.503 5.030 4.527 0.000 0.000 0.360 176 F C 0.760 176.671 175.800 0.185 0.000 1.218 176 F CA -1.150 56.892 58.000 0.070 0.000 1.317 176 F CB -1.419 37.643 39.000 0.104 0.000 1.697 176 F HN 0.455 nan 8.300 nan 0.000 0.637 177 Y N -3.022 117.395 120.300 0.195 0.000 2.702 177 Y HA 0.509 5.060 4.550 0.001 0.000 0.336 177 Y C -0.743 175.194 175.900 0.061 0.000 1.203 177 Y CA -1.738 56.422 58.100 0.100 0.000 1.072 177 Y CB 0.359 38.852 38.460 0.053 0.000 1.327 177 Y HN -0.165 nan 8.280 nan 0.000 0.456 178 T N 2.526 117.187 114.554 0.177 0.000 2.780 178 T HA 0.203 4.554 4.350 0.001 0.000 0.294 178 T C -0.324 174.432 174.700 0.093 0.000 0.949 178 T CA -0.657 61.473 62.100 0.049 0.000 1.074 178 T CB 0.498 69.389 68.868 0.038 0.000 0.910 178 T HN 0.616 nan 8.240 nan 0.000 0.501 179 K N 2.917 123.263 120.400 -0.091 0.000 2.436 179 K HA 0.048 4.368 4.320 0.001 0.000 0.282 179 K C -0.242 176.265 176.600 -0.155 0.000 1.044 179 K CA -0.073 56.066 56.287 -0.246 0.000 1.028 179 K CB -0.153 32.097 32.500 -0.416 0.000 0.919 179 K HN 0.540 nan 8.250 nan 0.000 0.474 180 F N 0.856 120.874 119.950 0.114 0.000 3.006 180 F HA -0.259 4.269 4.527 0.000 0.000 0.289 180 F C 0.897 176.736 175.800 0.064 0.000 0.772 180 F CA 1.014 59.053 58.000 0.064 0.000 1.162 180 F CB -2.066 36.951 39.000 0.028 0.000 1.382 180 F HN 0.767 nan 8.300 nan 0.000 0.406 181 G N 0.581 109.508 108.800 0.211 0.000 3.198 181 G HA2 0.213 4.174 3.960 0.001 0.000 0.203 181 G HA3 0.213 4.174 3.960 0.001 0.000 0.203 181 G C 0.938 175.937 174.900 0.166 0.000 1.950 181 G CA 0.399 45.596 45.100 0.162 0.000 0.798 181 G HN 0.295 nan 8.290 nan 0.000 0.720 182 D N 0.636 121.128 120.400 0.153 0.000 2.371 182 D HA 0.038 4.679 4.640 0.001 0.000 0.221 182 D C 2.003 178.358 176.300 0.093 0.000 0.986 182 D CA 0.902 54.980 54.000 0.130 0.000 0.899 182 D CB -0.527 40.344 40.800 0.119 0.000 0.902 182 D HN 0.382 nan 8.370 nan 0.000 0.530 183 G N 0.101 108.976 108.800 0.125 0.000 2.650 183 G HA2 0.217 4.177 3.960 0.001 0.000 0.214 183 G HA3 0.217 4.177 3.960 0.001 0.000 0.214 183 G C 0.700 175.621 174.900 0.035 0.000 1.136 183 G CA 0.326 45.406 45.100 -0.033 0.000 0.789 183 G HN 0.518 nan 8.290 nan 0.000 0.536 184 A N -0.199 122.710 122.820 0.147 0.000 2.274 184 A HA 0.668 4.988 4.320 0.001 0.000 0.309 184 A C 0.119 177.855 177.584 0.253 0.000 1.226 184 A CA 0.000 52.160 52.037 0.205 0.000 0.853 184 A CB 0.080 19.224 19.000 0.239 0.000 1.146 184 A HN 1.072 nan 8.150 nan 0.000 0.518 185 C N 0.045 119.497 119.300 0.254 0.000 3.249 185 C HA 0.612 5.072 4.460 0.001 0.000 0.350 185 C C 0.046 175.183 174.990 0.245 0.000 1.431 185 C CA -0.523 58.654 59.018 0.265 0.000 1.209 185 C CB 0.634 28.454 27.740 0.133 0.000 1.546 185 C HN 0.678 nan 8.230 nan 0.000 0.450 186 D N 0.669 121.172 120.400 0.172 0.000 2.346 186 D HA 0.267 4.908 4.640 0.001 0.000 0.206 186 D C 0.424 176.787 176.300 0.106 0.000 1.001 186 D CA 1.199 55.286 54.000 0.145 0.000 0.871 186 D CB 0.437 41.303 40.800 0.111 0.000 0.943 186 D HN 0.753 nan 8.370 nan 0.000 0.518 187 L N -3.413 117.872 121.223 0.104 0.000 2.612 187 L HA 0.781 5.122 4.340 0.001 0.000 0.256 187 L C -1.778 175.204 176.870 0.188 0.000 0.949 187 L CA -1.276 53.659 54.840 0.159 0.000 0.867 187 L CB 2.309 44.403 42.059 0.059 0.000 1.417 187 L HN -0.304 nan 8.230 nan 0.000 0.414 188 A N 2.220 125.197 122.820 0.263 0.000 2.709 188 A HA 0.748 5.068 4.320 0.001 0.000 0.332 188 A C -2.224 175.495 177.584 0.225 0.000 1.241 188 A CA -1.265 50.884 52.037 0.187 0.000 0.782 188 A CB 0.452 19.507 19.000 0.091 0.000 1.109 188 A HN 0.680 nan 8.150 nan 0.000 0.472 189 P HA -0.068 nan 4.420 nan 0.000 0.225 189 P C 1.006 178.353 177.300 0.079 0.000 1.148 189 P CA 0.793 64.030 63.100 0.227 0.000 0.779 189 P CB 0.233 32.071 31.700 0.230 0.000 0.780 190 L N -3.183 118.101 121.223 0.101 0.000 2.529 190 L HA 0.163 4.504 4.340 0.001 0.000 0.223 190 L C 0.978 177.903 176.870 0.092 0.000 1.113 190 L CA -0.424 54.464 54.840 0.081 0.000 0.861 190 L CB -0.373 41.757 42.059 0.119 0.000 1.012 190 L HN -0.040 nan 8.230 nan 0.000 0.461 191 F N 1.271 121.212 119.950 -0.015 0.000 2.572 191 F HA 0.351 4.878 4.527 0.000 0.000 0.370 191 F C 1.263 177.035 175.800 -0.046 0.000 1.103 191 F CA 1.114 59.101 58.000 -0.022 0.000 1.286 191 F CB 0.747 39.717 39.000 -0.050 0.000 1.105 191 F HN 0.127 nan 8.300 nan 0.000 0.583 192 G N 4.717 112.940 108.800 -0.961 0.000 2.238 192 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 192 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 192 G C -0.338 174.363 174.900 -0.332 0.000 0.996 192 G CA -0.033 44.692 45.100 -0.624 0.000 0.632 192 G HN 0.714 nan 8.290 nan 0.000 0.503 193 L N 1.904 122.984 121.223 -0.238 0.000 2.334 193 L HA 0.554 4.895 4.340 0.001 0.000 0.275 193 L C 0.666 177.450 176.870 -0.143 0.000 1.036 193 L CA -1.055 53.689 54.840 -0.159 0.000 0.807 193 L CB 1.236 43.220 42.059 -0.126 0.000 1.231 193 L HN 0.434 nan 8.230 nan 0.000 0.438 194 N N 1.183 119.801 118.700 -0.135 0.000 2.476 194 N HA 0.125 4.865 4.740 0.001 0.000 0.287 194 N C 0.470 175.815 175.510 -0.275 0.000 1.262 194 N CA -0.681 52.297 53.050 -0.121 0.000 0.980 194 N CB 0.572 39.029 38.487 -0.050 0.000 1.163 194 N HN 0.337 nan 8.380 nan 0.000 0.592 195 K N -0.019 120.203 120.400 -0.295 0.000 2.002 195 K HA -0.099 4.222 4.320 0.001 0.000 0.209 195 K C 2.003 178.402 176.600 -0.335 0.000 1.048 195 K CA 1.826 57.822 56.287 -0.485 0.000 0.930 195 K CB -0.347 31.797 32.500 -0.592 0.000 0.714 195 K HN 0.723 nan 8.250 nan 0.000 0.438 196 R N 0.057 120.442 120.500 -0.191 0.000 2.148 196 R HA -0.096 4.245 4.340 0.001 0.000 0.227 196 R C 2.038 178.263 176.300 -0.125 0.000 1.103 196 R CA 1.487 57.514 56.100 -0.122 0.000 0.983 196 R CB -0.438 29.835 30.300 -0.044 0.000 0.874 196 R HN 0.272 nan 8.270 nan 0.000 0.451 197 Q N 0.842 120.560 119.800 -0.137 0.000 2.137 197 Q HA -0.010 4.330 4.340 0.001 0.000 0.198 197 Q C 2.231 178.148 176.000 -0.138 0.000 0.960 197 Q CA 1.246 56.979 55.803 -0.116 0.000 0.847 197 Q CB 0.169 28.845 28.738 -0.104 0.000 0.915 197 Q HN 0.178 nan 8.270 nan 0.000 0.448 198 V N 1.229 121.023 119.914 -0.199 0.000 2.343 198 V HA -0.281 3.840 4.120 0.001 0.000 0.247 198 V C 2.165 178.153 176.094 -0.176 0.000 1.051 198 V CA 1.835 64.019 62.300 -0.193 0.000 1.036 198 V CB -0.491 31.163 31.823 -0.282 0.000 0.654 198 V HN 0.314 nan 8.190 nan 0.000 0.451 199 R N -0.537 119.834 120.500 -0.214 0.000 2.096 199 R HA -0.159 4.181 4.340 0.001 0.000 0.235 199 R C 2.228 178.421 176.300 -0.178 0.000 1.127 199 R CA 1.425 57.382 56.100 -0.238 0.000 0.968 199 R CB -0.600 29.523 30.300 -0.294 0.000 0.861 199 R HN 0.359 nan 8.270 nan 0.000 0.440 200 L N 0.953 122.101 121.223 -0.125 0.000 2.046 200 L HA -0.131 4.210 4.340 0.001 0.000 0.208 200 L C 1.928 178.758 176.870 -0.067 0.000 1.077 200 L CA 1.549 56.341 54.840 -0.080 0.000 0.747 200 L CB -0.431 41.595 42.059 -0.055 0.000 0.896 200 L HN 0.049 nan 8.230 nan 0.000 0.432 201 L N -0.357 120.824 121.223 -0.071 0.000 2.046 201 L HA -0.148 4.192 4.340 0.001 0.000 0.208 201 L C 2.639 179.487 176.870 -0.037 0.000 1.077 201 L CA 1.937 56.749 54.840 -0.046 0.000 0.747 201 L CB -1.274 40.756 42.059 -0.049 0.000 0.896 201 L HN 0.340 nan 8.230 nan 0.000 0.432 202 A N -0.727 122.048 122.820 -0.075 0.000 1.877 202 A HA -0.240 4.081 4.320 0.001 0.000 0.216 202 A C 2.336 179.852 177.584 -0.112 0.000 1.186 202 A CA 1.841 53.820 52.037 -0.096 0.000 0.620 202 A CB -0.421 18.476 19.000 -0.172 0.000 0.822 202 A HN 0.386 nan 8.150 nan 0.000 0.443 203 K N -0.875 119.454 120.400 -0.118 0.000 2.057 203 K HA -0.099 4.221 4.320 0.001 0.000 0.207 203 K C 2.051 178.631 176.600 -0.033 0.000 1.049 203 K CA 1.747 57.980 56.287 -0.089 0.000 0.931 203 K CB -0.479 31.978 32.500 -0.072 0.000 0.714 203 K HN 0.449 nan 8.250 nan 0.000 0.440 204 T N 1.784 116.328 114.554 -0.017 0.000 2.803 204 T HA -0.089 4.262 4.350 0.001 0.000 0.269 204 T C 1.649 176.374 174.700 0.041 0.000 1.052 204 T CA 1.012 63.118 62.100 0.010 0.000 1.136 204 T CB -0.073 68.799 68.868 0.007 0.000 0.864 204 T HN 0.127 nan 8.240 nan 0.000 0.467 205 L N 0.037 121.302 121.223 0.071 0.000 2.492 205 L HA 0.244 4.584 4.340 0.001 0.000 0.223 205 L C 1.802 178.831 176.870 0.266 0.000 1.132 205 L CA 0.402 55.344 54.840 0.169 0.000 0.850 205 L CB -0.231 41.981 42.059 0.255 0.000 0.966 205 L HN 0.479 nan 8.230 nan 0.000 0.454 206 G N 0.166 109.040 108.800 0.124 0.000 2.132 206 G HA2 -0.219 3.742 3.960 0.001 0.000 0.228 206 G HA3 -0.219 3.742 3.960 0.001 0.000 0.228 206 G C 0.311 175.145 174.900 -0.110 0.000 1.000 206 G CA -0.105 45.052 45.100 0.096 0.000 0.693 206 G HN 0.456 nan 8.290 nan 0.000 0.515 207 A N 0.496 123.009 122.820 -0.511 0.000 2.488 207 A HA 0.634 4.954 4.320 0.001 0.000 0.249 207 A C -1.094 176.169 177.584 -0.535 0.000 1.083 207 A CA -0.581 50.763 52.037 -1.156 0.000 0.768 207 A CB 0.075 18.492 19.000 -0.972 0.000 1.017 207 A HN 0.221 nan 8.150 nan 0.000 0.496 208 P HA -0.039 nan 4.420 nan 0.000 0.263 208 P C 0.775 177.980 177.300 -0.158 0.000 1.175 208 P CA 0.163 63.147 63.100 -0.194 0.000 0.761 208 P CB 0.490 32.114 31.700 -0.126 0.000 0.794 209 E N 2.212 122.371 120.200 -0.068 0.000 2.209 209 E HA -0.285 4.065 4.350 0.001 0.000 0.196 209 E C 1.288 177.908 176.600 0.033 0.000 0.993 209 E CA 1.074 57.475 56.400 0.001 0.000 0.819 209 E CB 0.059 29.809 29.700 0.083 0.000 0.745 209 E HN 0.391 nan 8.360 nan 0.000 0.477 210 Q N -0.049 119.756 119.800 0.009 0.000 2.170 210 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 210 Q C 2.281 178.278 176.000 -0.004 0.000 0.976 210 Q CA 0.854 56.672 55.803 0.025 0.000 0.858 210 Q CB -0.028 28.719 28.738 0.016 0.000 0.907 210 Q HN 0.444 nan 8.270 nan 0.000 0.433 211 L N -0.463 120.717 121.223 -0.071 0.000 2.270 211 L HA -0.060 4.280 4.340 0.001 0.000 0.210 211 L C 2.223 179.004 176.870 -0.148 0.000 1.104 211 L CA 0.286 55.067 54.840 -0.098 0.000 0.804 211 L CB -0.119 41.846 42.059 -0.156 0.000 0.937 211 L HN -0.007 nan 8.230 nan 0.000 0.450 212 V N -1.471 118.304 119.914 -0.232 0.000 2.488 212 V HA -0.162 3.958 4.120 0.001 0.000 0.246 212 V C 0.443 176.221 176.094 -0.526 0.000 1.046 212 V CA 1.096 63.132 62.300 -0.439 0.000 1.053 212 V CB -0.512 30.932 31.823 -0.631 0.000 0.679 212 V HN 0.170 nan 8.190 nan 0.000 0.458 213 Y N -0.539 119.739 120.300 -0.038 0.000 2.468 213 Y HA 0.617 5.167 4.550 0.001 0.000 0.342 213 Y C 0.360 176.262 175.900 0.004 0.000 1.021 213 Y CA -1.830 56.261 58.100 -0.015 0.000 1.079 213 Y CB 1.143 39.597 38.460 -0.010 0.000 1.226 213 Y HN 0.048 nan 8.280 nan 0.000 0.460 235 L N 1.705 122.931 121.223 0.003 0.000 2.386 235 L HA 0.576 4.917 4.340 0.001 0.000 0.271 235 L C -0.148 176.706 176.870 -0.027 0.000 0.993 235 L CA -0.806 54.028 54.840 -0.009 0.000 0.819 235 L CB 2.039 44.087 42.059 -0.018 0.000 1.294 235 L HN 0.279 nan 8.230 nan 0.000 0.414 236 T N -2.418 112.128 114.554 -0.014 0.000 2.927 236 T HA 0.275 4.626 4.350 0.001 0.000 0.281 236 T C 0.990 175.703 174.700 0.022 0.000 0.998 236 T CA -0.378 61.715 62.100 -0.013 0.000 1.019 236 T CB 1.005 69.895 68.868 0.037 0.000 1.061 236 T HN 0.333 nan 8.240 nan 0.000 0.518 237 Y N 0.274 120.626 120.300 0.085 0.000 2.207 237 Y HA -0.046 4.505 4.550 0.001 0.000 0.287 237 Y C 2.696 178.636 175.900 0.067 0.000 1.156 237 Y CA 1.660 59.812 58.100 0.086 0.000 1.182 237 Y CB -0.464 38.050 38.460 0.090 0.000 0.979 237 Y HN 0.913 nan 8.280 nan 0.000 0.521 238 E N -0.066 120.264 120.200 0.217 0.000 2.118 238 E HA -0.269 4.082 4.350 0.001 0.000 0.195 238 E C 1.912 178.582 176.600 0.117 0.000 0.992 238 E CA 1.506 57.989 56.400 0.139 0.000 0.804 238 E CB -0.002 29.758 29.700 0.100 0.000 0.741 238 E HN 0.601 nan 8.360 nan 0.000 0.458 239 Q N 0.084 119.947 119.800 0.106 0.000 2.049 239 Q HA -0.113 4.227 4.340 0.001 0.000 0.198 239 Q C 2.400 178.475 176.000 0.125 0.000 0.971 239 Q CA 1.409 57.268 55.803 0.093 0.000 0.833 239 Q CB -0.068 28.703 28.738 0.054 0.000 0.896 239 Q HN 0.371 nan 8.270 nan 0.000 0.434 240 I N 1.284 121.928 120.570 0.123 0.000 2.163 240 I HA -0.300 3.870 4.170 0.001 0.000 0.243 240 I C 1.625 177.861 176.117 0.198 0.000 1.085 240 I CA 1.151 62.539 61.300 0.147 0.000 1.347 240 I CB -0.288 37.804 38.000 0.154 0.000 1.044 240 I HN 0.156 nan 8.210 nan 0.000 0.408 241 D N 0.732 121.236 120.400 0.173 0.000 2.117 241 D HA -0.167 4.473 4.640 0.001 0.000 0.197 241 D C 1.813 178.171 176.300 0.096 0.000 0.987 241 D CA 1.205 55.275 54.000 0.117 0.000 0.829 241 D CB -0.355 40.495 40.800 0.083 0.000 0.961 241 D HN 0.285 nan 8.370 nan 0.000 0.460 242 D N -0.320 120.145 120.400 0.110 0.000 2.117 242 D HA -0.136 4.504 4.640 0.001 0.000 0.197 242 D C 1.821 178.178 176.300 0.095 0.000 0.987 242 D CA 0.382 54.433 54.000 0.085 0.000 0.829 242 D CB -0.486 40.365 40.800 0.086 0.000 0.961 242 D HN 0.193 nan 8.370 nan 0.000 0.460 243 F N 1.299 121.256 119.950 0.010 0.000 2.095 243 F HA -0.145 4.382 4.527 0.000 0.000 0.298 243 F C 2.076 177.869 175.800 -0.011 0.000 1.104 243 F CA 1.203 59.203 58.000 0.000 0.000 1.232 243 F CB -0.281 38.719 39.000 0.000 0.000 0.987 243 F HN -0.111 nan 8.300 nan 0.000 0.475 244 L N 0.011 121.283 121.223 0.083 0.000 2.191 244 L HA -0.192 4.149 4.340 0.001 0.000 0.212 244 L C 2.054 178.849 176.870 -0.124 0.000 1.103 244 L CA 1.511 56.328 54.840 -0.040 0.000 0.769 244 L CB -0.648 41.445 42.059 0.057 0.000 0.908 244 L HN 0.218 nan 8.230 nan 0.000 0.438 245 E N -0.421 119.729 120.200 -0.084 0.000 2.435 245 E HA 0.034 4.384 4.350 0.001 0.000 0.195 245 E C 1.317 177.854 176.600 -0.105 0.000 1.029 245 E CA 0.489 56.842 56.400 -0.078 0.000 0.865 245 E CB 0.234 29.911 29.700 -0.038 0.000 0.833 245 E HN 0.521 nan 8.360 nan 0.000 0.510 246 G N 2.093 110.793 108.800 -0.167 0.000 2.132 246 G HA2 -0.285 3.675 3.960 0.001 0.000 0.234 246 G HA3 -0.285 3.675 3.960 0.001 0.000 0.234 246 G C -0.007 174.837 174.900 -0.093 0.000 0.989 246 G CA 0.048 45.048 45.100 -0.166 0.000 0.676 246 G HN 0.120 nan 8.290 nan 0.000 0.522 247 K N 0.314 120.679 120.400 -0.059 0.000 2.118 247 K HA 0.673 4.993 4.320 0.001 0.000 0.264 247 K C 0.884 177.488 176.600 0.007 0.000 1.000 247 K CA -0.038 56.240 56.287 -0.016 0.000 0.929 247 K CB 1.175 33.677 32.500 0.003 0.000 1.021 247 K HN 0.542 nan 8.250 nan 0.000 0.463 248 A N 1.794 124.623 122.820 0.015 0.000 2.524 248 A HA 0.254 4.575 4.320 0.001 0.000 0.250 248 A C 0.004 177.620 177.584 0.054 0.000 1.078 248 A CA -0.307 51.749 52.037 0.031 0.000 0.761 248 A CB -0.441 18.572 19.000 0.021 0.000 1.012 248 A HN 0.504 nan 8.150 nan 0.000 0.500 249 V N 0.723 120.686 119.914 0.081 0.000 2.914 249 V HA 0.760 4.880 4.120 0.001 0.000 0.314 249 V C -2.797 173.339 176.094 0.069 0.000 1.084 249 V CA -2.516 59.836 62.300 0.087 0.000 0.963 249 V CB 1.129 33.034 31.823 0.137 0.000 1.025 249 V HN 0.695 nan 8.190 nan 0.000 0.432 250 P HA 0.271 nan 4.420 nan 0.000 0.267 250 P C 0.950 178.271 177.300 0.035 0.000 1.200 250 P CA 0.558 63.678 63.100 0.034 0.000 0.772 250 P CB 0.790 32.504 31.700 0.023 0.000 0.855 251 A N 2.803 125.640 122.820 0.028 0.000 1.917 251 A HA -0.264 4.057 4.320 0.001 0.000 0.219 251 A C 1.851 179.443 177.584 0.013 0.000 1.182 251 A CA 1.945 53.998 52.037 0.026 0.000 0.633 251 A CB -1.041 17.970 19.000 0.019 0.000 0.819 251 A HN 0.638 nan 8.150 nan 0.000 0.448 252 E N -0.266 119.937 120.200 0.005 0.000 2.118 252 E HA -0.118 4.232 4.350 0.001 0.000 0.195 252 E C 1.907 178.495 176.600 -0.020 0.000 0.992 252 E CA 1.284 57.680 56.400 -0.006 0.000 0.804 252 E CB -0.547 29.150 29.700 -0.004 0.000 0.741 252 E HN 0.397 nan 8.360 nan 0.000 0.458 253 V N 1.142 121.047 119.914 -0.014 0.000 2.244 253 V HA -0.287 3.834 4.120 0.001 0.000 0.244 253 V C 2.438 178.473 176.094 -0.099 0.000 1.042 253 V CA 2.016 64.293 62.300 -0.038 0.000 1.006 253 V CB -0.976 30.844 31.823 -0.003 0.000 0.641 253 V HN 0.446 nan 8.190 nan 0.000 0.446 254 S N 0.212 115.881 115.700 -0.053 0.000 2.383 254 S HA -0.357 4.114 4.470 0.001 0.000 0.229 254 S C 1.975 176.489 174.600 -0.142 0.000 1.030 254 S CA 1.962 60.094 58.200 -0.114 0.000 1.002 254 S CB -0.577 62.724 63.200 0.167 0.000 0.829 254 S HN 0.561 nan 8.310 nan 0.000 0.467 255 Q N 1.880 121.645 119.800 -0.059 0.000 2.061 255 Q HA -0.060 4.281 4.340 0.001 0.000 0.204 255 Q C 2.307 178.264 176.000 -0.071 0.000 0.984 255 Q CA 1.837 57.612 55.803 -0.046 0.000 0.846 255 Q CB -0.409 28.316 28.738 -0.022 0.000 0.902 255 Q HN 0.673 nan 8.270 nan 0.000 0.421 256 R N -0.477 119.972 120.500 -0.084 0.000 2.115 256 R HA -0.038 4.302 4.340 0.001 0.000 0.230 256 R C 2.380 178.608 176.300 -0.121 0.000 1.111 256 R CA 1.224 57.277 56.100 -0.079 0.000 0.976 256 R CB -0.287 29.974 30.300 -0.065 0.000 0.870 256 R HN 0.323 nan 8.270 nan 0.000 0.445 257 L N 0.051 121.133 121.223 -0.235 0.000 2.072 257 L HA -0.129 4.212 4.340 0.001 0.000 0.205 257 L C 2.323 179.062 176.870 -0.218 0.000 1.079 257 L CA 0.804 55.436 54.840 -0.347 0.000 0.752 257 L CB -0.257 41.314 42.059 -0.814 0.000 0.906 257 L HN 0.001 nan 8.230 nan 0.000 0.436 258 V N 0.045 119.851 119.914 -0.180 0.000 2.343 258 V HA -0.304 3.816 4.120 0.001 0.000 0.247 258 V C 2.723 178.875 176.094 0.097 0.000 1.051 258 V CA 1.855 64.141 62.300 -0.022 0.000 1.036 258 V CB -0.901 30.916 31.823 -0.009 0.000 0.654 258 V HN 0.483 nan 8.190 nan 0.000 0.451 259 A N 0.036 122.881 122.820 0.041 0.000 1.858 259 A HA -0.173 4.147 4.320 0.001 0.000 0.216 259 A C 2.186 179.839 177.584 0.115 0.000 1.190 259 A CA 1.992 54.076 52.037 0.078 0.000 0.617 259 A CB -0.571 18.445 19.000 0.026 0.000 0.827 259 A HN 0.490 nan 8.150 nan 0.000 0.443 260 I N -1.820 118.779 120.570 0.049 0.000 2.208 260 I HA -0.291 3.880 4.170 0.001 0.000 0.245 260 I C 2.503 178.644 176.117 0.041 0.000 1.097 260 I CA 1.962 63.273 61.300 0.019 0.000 1.363 260 I CB -0.521 37.445 38.000 -0.058 0.000 1.051 260 I HN 0.574 nan 8.210 nan 0.000 0.413 261 Y N 1.285 121.563 120.300 -0.036 0.000 2.114 261 Y HA -0.397 4.154 4.550 0.000 0.000 0.282 261 Y C 2.767 178.692 175.900 0.041 0.000 1.165 261 Y CA 2.357 60.455 58.100 -0.004 0.000 1.148 261 Y CB -0.625 37.847 38.460 0.021 0.000 0.972 261 Y HN 0.212 nan 8.280 nan 0.000 0.504 262 H N -0.058 119.090 119.070 0.130 0.000 2.352 262 H HA -0.113 4.443 4.556 0.001 0.000 0.299 262 H C 2.133 177.437 175.328 -0.039 0.000 1.097 262 H CA 1.840 57.916 56.048 0.047 0.000 1.311 262 H CB -0.446 29.384 29.762 0.113 0.000 1.377 262 H HN 0.412 nan 8.280 nan 0.000 0.504 263 A N -0.592 122.232 122.820 0.008 0.000 2.121 263 A HA -0.067 4.254 4.320 0.001 0.000 0.218 263 A C 2.041 179.599 177.584 -0.044 0.000 1.154 263 A CA 1.571 53.599 52.037 -0.015 0.000 0.679 263 A CB -0.560 18.469 19.000 0.048 0.000 0.795 263 A HN 0.641 nan 8.150 nan 0.000 0.458 264 T N -4.032 110.414 114.554 -0.179 0.000 3.134 264 T HA 0.148 4.498 4.350 0.001 0.000 0.260 264 T C 1.225 175.650 174.700 -0.458 0.000 1.027 264 T CA -0.108 61.790 62.100 -0.336 0.000 0.913 264 T CB 0.221 68.911 68.868 -0.296 0.000 1.046 264 T HN 0.273 nan 8.240 nan 0.000 0.553 265 Q N 1.948 121.516 119.800 -0.387 0.000 2.181 265 Q HA -0.167 4.174 4.340 0.001 0.000 0.205 265 Q C 1.987 177.846 176.000 -0.234 0.000 0.980 265 Q CA 2.154 57.744 55.803 -0.356 0.000 0.862 265 Q CB -0.369 28.181 28.738 -0.313 0.000 0.905 265 Q HN 1.041 nan 8.270 nan 0.000 0.429 266 H N -0.966 117.998 119.070 -0.176 0.000 2.457 266 H HA 0.048 4.604 4.556 0.001 0.000 0.294 266 H C 1.692 176.942 175.328 -0.129 0.000 1.064 266 H CA 1.314 57.286 56.048 -0.126 0.000 1.330 266 H CB -0.039 29.655 29.762 -0.112 0.000 1.395 266 H HN 0.048 nan 8.280 nan 0.000 0.541 267 K N 0.024 119.987 120.400 -0.728 0.000 2.167 267 K HA -0.008 4.312 4.320 0.001 0.000 0.203 267 K C 2.355 178.857 176.600 -0.163 0.000 1.052 267 K CA 1.010 57.017 56.287 -0.466 0.000 0.956 267 K CB 0.109 32.240 32.500 -0.615 0.000 0.735 267 K HN 0.309 nan 8.250 nan 0.000 0.451 268 R N 0.913 121.317 120.500 -0.159 0.000 2.128 268 R HA 0.040 4.380 4.340 0.001 0.000 0.211 268 R C 0.392 176.653 176.300 -0.065 0.000 1.067 268 R CA 0.343 56.403 56.100 -0.068 0.000 1.010 268 R CB 0.396 30.639 30.300 -0.096 0.000 0.922 268 R HN 0.102 nan 8.270 nan 0.000 0.457 269 Q N 1.107 120.864 119.800 -0.072 0.000 2.317 269 Q HA 0.270 4.611 4.340 0.001 0.000 0.229 269 Q C -2.240 173.762 176.000 0.003 0.000 0.984 269 Q CA -2.166 53.620 55.803 -0.028 0.000 0.911 269 Q CB 0.877 29.601 28.738 -0.023 0.000 1.217 269 Q HN 0.145 nan 8.270 nan 0.000 0.501 270 P HA -0.007 nan 4.420 nan 0.000 0.270 270 P C -0.561 176.782 177.300 0.071 0.000 1.223 270 P CA 0.021 63.153 63.100 0.052 0.000 0.785 270 P CB 0.387 32.115 31.700 0.047 0.000 0.923 271 I N 2.651 123.282 120.570 0.102 0.000 2.821 271 I HA -0.039 4.131 4.170 0.001 0.000 0.294 271 I C -1.674 174.493 176.117 0.083 0.000 1.210 271 I CA -1.111 60.257 61.300 0.113 0.000 1.430 271 I CB -0.402 37.672 38.000 0.124 0.000 1.356 271 I HN 0.238 nan 8.210 nan 0.000 0.563 272 P HA 0.104 nan 4.420 nan 0.000 0.268 272 P C -0.395 176.938 177.300 0.055 0.000 1.205 272 P CA -0.109 63.025 63.100 0.055 0.000 0.771 272 P CB 0.655 32.378 31.700 0.038 0.000 0.858 273 T N -1.702 112.889 114.554 0.061 0.000 2.864 273 T HA 0.411 4.762 4.350 0.001 0.000 0.289 273 T C 1.181 175.861 174.700 -0.032 0.000 1.082 273 T CA -0.887 61.247 62.100 0.056 0.000 1.009 273 T CB 0.706 69.684 68.868 0.183 0.000 1.234 273 T HN 0.353 nan 8.240 nan 0.000 0.526 274 I N -1.447 118.999 120.570 -0.207 0.000 2.850 274 I HA 0.011 4.181 4.170 0.001 0.000 0.266 274 I C 1.170 177.048 176.117 -0.397 0.000 1.257 274 I CA 0.873 61.958 61.300 -0.358 0.000 1.465 274 I CB -0.636 37.059 38.000 -0.509 0.000 1.091 274 I HN 0.589 nan 8.210 nan 0.000 0.467 275 Y N 1.279 121.588 120.300 0.015 0.000 2.500 275 Y HA 0.194 4.745 4.550 0.001 0.000 0.270 275 Y C 1.249 177.160 175.900 0.018 0.000 1.134 275 Y CA -0.526 57.583 58.100 0.015 0.000 1.293 275 Y CB -0.543 37.925 38.460 0.014 0.000 1.063 275 Y HN 0.185 nan 8.280 nan 0.000 0.534 276 D N 0.000 120.473 120.400 0.121 0.000 6.856 276 D HA 0.000 4.640 4.640 0.001 0.000 0.175 276 D CA 0.000 54.051 54.000 0.086 0.000 0.868 276 D CB 0.000 40.840 40.800 0.067 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683