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 3mr2_1_A DATA FIRST_RESID -2 DATA SEQUENCE GPHMATGQDR VVALVDMDCF FVQVEQRQNP HLRNKPCAVV QYKSWKGGGI DATA SEQUENCE IAVSYEARAF GVTRSMWADD AKKLCPDLLL AQVRESRGKA NLTKYREASV DATA SEQUENCE EVMEIMSRFA VIERASIDEA YVDLTSAVQE RLQKLQGQPI SADLLPSTYI DATA SEQUENCE EGLPQGPXXX EETVQKEGMR KQGLFQWLDS LQIDNLTSPD LQLTVGAVIV DATA SEQUENCE EEMRAAIERE TGFQCSAGIS HNKVLAKLAC GLNKPNRQTL VSHGSVPQLF DATA SEQUENCE SQMPIRKIRS LGGKLGASVI EILGIEYMGE LTQFTESQLQ SHFGEKNGSW DATA SEQUENCE LYAMCRGIEH DPVKPRQLPK TIGCSKNFPG KTALATREQV QWWLLQLAQE DATA SEQUENCE LEERLTKDRN DNDRVATQLV VSIRVQGDKR LSSLRRCCAL TRYDAHKMSH DATA SEQUENCE DAFTVIKNCN TSGXXTEWSP PLTMLFLCAT KFSAS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 -2 G C 0.000 174.847 174.900 -0.088 0.000 0.946 -2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 -1 P HA 0.103 nan 4.420 nan 0.000 0.229 -1 P C 0.477 177.534 177.300 -0.405 0.000 1.160 -1 P CA 0.923 63.808 63.100 -0.358 0.000 0.777 -1 P CB -0.053 31.327 31.700 -0.533 0.000 0.814 0 H N -1.778 117.293 119.070 0.002 0.000 2.652 0 H HA 0.273 4.823 4.556 -0.009 0.000 0.274 0 H C 0.552 175.885 175.328 0.009 0.000 1.021 0 H CA -0.379 55.671 56.048 0.003 0.000 1.187 0 H CB 0.213 29.979 29.762 0.007 0.000 1.505 0 H HN 0.167 nan 8.280 nan 0.000 0.530 1 M N 1.879 121.524 119.600 0.075 0.000 2.120 1 M HA 0.429 4.903 4.480 -0.010 0.000 0.354 1 M C -0.029 176.290 176.300 0.032 0.000 1.287 1 M CA -0.601 54.740 55.300 0.067 0.000 1.103 1 M CB 0.507 33.142 32.600 0.059 0.000 1.623 1 M HN 0.118 nan 8.290 nan 0.000 0.471 2 A N 3.490 126.338 122.820 0.047 0.000 2.477 2 A HA 0.408 4.722 4.320 -0.010 0.000 0.246 2 A C 0.873 178.453 177.584 -0.007 0.000 1.078 2 A CA 0.260 52.312 52.037 0.025 0.000 0.770 2 A CB -0.387 18.654 19.000 0.068 0.000 1.011 2 A HN 0.966 nan 8.150 nan 0.000 0.494 3 T N -0.607 113.888 114.554 -0.100 0.000 3.129 3 T HA 0.441 4.785 4.350 -0.010 0.000 0.267 3 T C 1.084 175.606 174.700 -0.297 0.000 1.018 3 T CA 0.785 62.736 62.100 -0.247 0.000 0.903 3 T CB -0.263 68.335 68.868 -0.450 0.000 1.067 3 T HN 2.341 nan 8.240 nan 0.000 0.549 4 G N 2.012 110.747 108.800 -0.109 0.000 2.305 4 G HA2 -0.272 3.683 3.960 -0.010 0.000 0.287 4 G HA3 -0.272 3.683 3.960 -0.010 0.000 0.287 4 G C 0.266 175.029 174.900 -0.228 0.000 1.036 4 G CA 0.441 45.503 45.100 -0.063 0.000 0.887 4 G HN 0.626 nan 8.290 nan 0.000 0.505 5 Q N -0.436 119.137 119.800 -0.378 0.000 2.155 5 Q HA 0.105 4.439 4.340 -0.010 0.000 0.220 5 Q C 1.528 177.307 176.000 -0.369 0.000 0.819 5 Q CA 0.298 55.625 55.803 -0.792 0.000 1.032 5 Q CB 0.395 28.706 28.738 -0.712 0.000 1.151 5 Q HN 0.710 nan 8.270 nan 0.000 0.487 6 D N 0.226 120.550 120.400 -0.126 0.000 2.234 6 D HA -0.088 4.546 4.640 -0.010 0.000 0.205 6 D C 0.572 176.908 176.300 0.060 0.000 0.962 6 D CA 0.729 54.719 54.000 -0.016 0.000 0.855 6 D CB 0.313 41.118 40.800 0.009 0.000 0.951 6 D HN 0.099 nan 8.370 nan 0.000 0.500 7 R N -0.400 120.177 120.500 0.128 0.000 2.919 7 R HA 0.672 5.006 4.340 -0.010 0.000 0.260 7 R C -1.095 175.347 176.300 0.236 0.000 1.067 7 R CA -0.992 55.202 56.100 0.156 0.000 1.003 7 R CB 2.709 33.087 30.300 0.130 0.000 1.192 7 R HN -0.186 nan 8.270 nan 0.000 0.488 8 V N 2.043 122.047 119.914 0.150 0.000 2.378 8 V HA 0.396 4.511 4.120 -0.010 0.000 0.288 8 V C -0.639 175.502 176.094 0.080 0.000 1.016 8 V CA -0.662 61.699 62.300 0.101 0.000 0.840 8 V CB 1.620 33.488 31.823 0.075 0.000 0.994 8 V HN 0.406 nan 8.190 nan 0.000 0.431 9 V N 3.739 123.692 119.914 0.066 0.000 2.656 9 V HA 0.919 5.033 4.120 -0.010 0.000 0.307 9 V C 0.140 176.280 176.094 0.076 0.000 1.051 9 V CA -0.429 61.925 62.300 0.090 0.000 0.893 9 V CB 2.012 33.905 31.823 0.117 0.000 0.999 9 V HN 0.979 nan 8.190 nan 0.000 0.426 10 A N 4.165 127.036 122.820 0.086 0.000 2.384 10 A HA 0.952 5.266 4.320 -0.010 0.000 0.312 10 A C -1.291 176.319 177.584 0.043 0.000 1.113 10 A CA -0.655 51.407 52.037 0.041 0.000 0.779 10 A CB 1.712 20.705 19.000 -0.012 0.000 1.307 10 A HN 0.902 nan 8.150 nan 0.000 0.436 11 L N 2.226 123.421 121.223 -0.047 0.000 2.343 11 L HA 0.644 4.978 4.340 -0.010 0.000 0.278 11 L C -1.515 175.232 176.870 -0.205 0.000 0.996 11 L CA -0.656 54.039 54.840 -0.241 0.000 0.831 11 L CB 1.523 43.400 42.059 -0.303 0.000 1.232 11 L HN 0.450 nan 8.230 nan 0.000 0.413 12 V N 4.404 124.187 119.914 -0.218 0.000 2.370 12 V HA 0.415 4.530 4.120 -0.010 0.000 0.279 12 V C -0.406 175.574 176.094 -0.191 0.000 1.029 12 V CA -0.474 61.725 62.300 -0.169 0.000 0.870 12 V CB 1.431 33.169 31.823 -0.141 0.000 0.984 12 V HN 0.685 nan 8.190 nan 0.000 0.451 13 D N 5.281 125.587 120.400 -0.157 0.000 2.649 13 D HA 0.355 4.989 4.640 -0.010 0.000 0.249 13 D C -0.560 175.664 176.300 -0.127 0.000 1.112 13 D CA -0.653 53.250 54.000 -0.162 0.000 0.850 13 D CB 1.822 42.541 40.800 -0.136 0.000 1.399 13 D HN 0.242 nan 8.370 nan 0.000 0.503 14 M N 2.054 121.546 119.600 -0.181 0.000 2.245 14 M HA 0.148 4.623 4.480 -0.010 0.000 0.344 14 M C -0.070 176.245 176.300 0.025 0.000 1.170 14 M CA -0.002 55.236 55.300 -0.104 0.000 1.135 14 M CB 0.142 32.570 32.600 -0.287 0.000 1.574 14 M HN 0.244 nan 8.290 nan 0.000 0.452 15 D N 1.764 122.221 120.400 0.096 0.000 2.304 15 D HA 0.168 4.802 4.640 -0.010 0.000 0.250 15 D C 0.491 176.930 176.300 0.233 0.000 1.107 15 D CA 0.000 54.110 54.000 0.183 0.000 0.885 15 D CB 0.509 41.389 40.800 0.134 0.000 1.192 15 D HN 0.931 nan 8.370 nan 0.000 0.436 16 C N 2.398 121.836 119.300 0.230 0.000 2.955 16 C HA -0.232 4.222 4.460 -0.010 0.000 0.234 16 C C 1.746 176.808 174.990 0.121 0.000 1.398 16 C CA -0.848 58.230 59.018 0.100 0.000 2.269 16 C CB -2.908 24.882 27.740 0.084 0.000 1.470 16 C HN 0.633 nan 8.230 nan 0.000 0.438 17 F N 1.790 121.712 119.950 -0.047 0.000 2.046 17 F HA 0.034 4.555 4.527 -0.010 0.000 0.297 17 F C 1.921 177.765 175.800 0.074 0.000 1.123 17 F CA 1.978 59.955 58.000 -0.037 0.000 1.199 17 F CB -0.674 38.324 39.000 -0.004 0.000 0.972 17 F HN 0.383 nan 8.300 nan 0.000 0.474 18 F N 0.114 119.821 119.950 -0.405 0.000 2.202 18 F HA -0.156 4.365 4.527 -0.010 0.000 0.301 18 F C 2.553 178.168 175.800 -0.309 0.000 1.082 18 F CA 0.979 58.635 58.000 -0.572 0.000 1.313 18 F CB -1.672 36.894 39.000 -0.725 0.000 1.024 18 F HN -0.137 nan 8.300 nan 0.000 0.495 19 V N -0.174 119.738 119.914 -0.003 0.000 2.295 19 V HA -0.298 3.816 4.120 -0.010 0.000 0.246 19 V C 2.366 178.466 176.094 0.010 0.000 1.049 19 V CA 1.821 64.127 62.300 0.010 0.000 1.024 19 V CB -0.697 31.138 31.823 0.020 0.000 0.648 19 V HN 0.332 nan 8.190 nan 0.000 0.447 20 Q N -0.599 119.193 119.800 -0.014 0.000 2.096 20 Q HA -0.200 4.134 4.340 -0.010 0.000 0.204 20 Q C 2.337 178.353 176.000 0.027 0.000 0.982 20 Q CA 1.939 57.762 55.803 0.033 0.000 0.850 20 Q CB -0.406 28.353 28.738 0.035 0.000 0.901 20 Q HN 0.564 nan 8.270 nan 0.000 0.422 21 V N 1.484 121.259 119.914 -0.232 0.000 2.287 21 V HA -0.251 3.863 4.120 -0.010 0.000 0.248 21 V C 2.145 178.277 176.094 0.062 0.000 1.053 21 V CA 1.849 64.088 62.300 -0.102 0.000 1.027 21 V CB -0.483 31.171 31.823 -0.282 0.000 0.646 21 V HN 0.326 nan 8.190 nan 0.000 0.447 22 E N -0.197 120.032 120.200 0.048 0.000 2.150 22 E HA -0.198 4.147 4.350 -0.010 0.000 0.193 22 E C 2.268 178.911 176.600 0.073 0.000 0.985 22 E CA 1.023 57.460 56.400 0.062 0.000 0.814 22 E CB -0.221 29.520 29.700 0.069 0.000 0.752 22 E HN 0.703 nan 8.360 nan 0.000 0.466 23 Q N 0.197 120.049 119.800 0.088 0.000 2.123 23 Q HA -0.058 4.276 4.340 -0.010 0.000 0.199 23 Q C 2.283 178.343 176.000 0.100 0.000 0.966 23 Q CA 0.812 56.671 55.803 0.093 0.000 0.845 23 Q CB -0.084 28.714 28.738 0.100 0.000 0.907 23 Q HN 0.103 nan 8.270 nan 0.000 0.439 24 R N 0.925 121.516 120.500 0.152 0.000 2.081 24 R HA -0.201 4.134 4.340 -0.010 0.000 0.235 24 R C 2.251 178.590 176.300 0.064 0.000 1.131 24 R CA 1.643 57.815 56.100 0.120 0.000 0.960 24 R CB -0.019 30.394 30.300 0.188 0.000 0.856 24 R HN 0.265 nan 8.270 nan 0.000 0.436 25 Q N -0.012 119.828 119.800 0.068 0.000 2.079 25 Q HA -0.126 4.209 4.340 -0.010 0.000 0.200 25 Q C -0.140 175.885 176.000 0.041 0.000 0.974 25 Q CA 1.077 56.902 55.803 0.038 0.000 0.840 25 Q CB 0.165 28.917 28.738 0.023 0.000 0.898 25 Q HN 0.098 nan 8.270 nan 0.000 0.430 26 N N 0.207 118.941 118.700 0.057 0.000 2.626 26 N HA 0.189 4.923 4.740 -0.010 0.000 0.242 26 N C -2.361 173.191 175.510 0.069 0.000 1.005 26 N CA -2.109 50.990 53.050 0.082 0.000 0.905 26 N CB 1.558 40.103 38.487 0.096 0.000 1.128 26 N HN -0.044 nan 8.380 nan 0.000 0.512 27 P HA -0.099 nan 4.420 nan 0.000 0.220 27 P C 0.443 177.689 177.300 -0.089 0.000 1.144 27 P CA 1.293 64.355 63.100 -0.064 0.000 0.800 27 P CB 0.175 31.789 31.700 -0.143 0.000 0.772 28 H N -1.546 117.535 119.070 0.019 0.000 2.518 28 H HA 0.010 4.561 4.556 -0.009 0.000 0.289 28 H C 1.639 176.979 175.328 0.020 0.000 1.051 28 H CA 0.789 56.847 56.048 0.017 0.000 1.280 28 H CB -0.586 29.184 29.762 0.012 0.000 1.380 28 H HN 0.135 nan 8.280 nan 0.000 0.566 29 L N -0.130 121.167 121.223 0.123 0.000 2.529 29 L HA 0.110 4.444 4.340 -0.010 0.000 0.223 29 L C 0.647 177.558 176.870 0.068 0.000 1.113 29 L CA 0.029 54.921 54.840 0.086 0.000 0.861 29 L CB 0.080 42.185 42.059 0.076 0.000 1.012 29 L HN 0.085 nan 8.230 nan 0.000 0.461 30 R N 1.622 122.156 120.500 0.057 0.000 2.623 30 R HA 0.019 4.353 4.340 -0.010 0.000 0.271 30 R C 0.240 176.573 176.300 0.054 0.000 1.043 30 R CA -0.072 56.060 56.100 0.054 0.000 1.083 30 R CB 0.024 30.346 30.300 0.037 0.000 0.974 30 R HN 0.204 nan 8.270 nan 0.000 0.436 31 N N 1.308 120.046 118.700 0.063 0.000 2.721 31 N HA -0.196 4.538 4.740 -0.010 0.000 0.249 31 N C -1.070 174.481 175.510 0.070 0.000 1.072 31 N CA 1.375 54.464 53.050 0.065 0.000 0.710 31 N CB -0.547 37.970 38.487 0.050 0.000 0.993 31 N HN 0.555 nan 8.380 nan 0.000 0.547 32 K N -0.066 120.377 120.400 0.072 0.000 2.482 32 K HA 0.430 4.744 4.320 -0.010 0.000 0.257 32 K C -2.628 174.011 176.600 0.066 0.000 0.969 32 K CA -1.691 54.637 56.287 0.067 0.000 0.842 32 K CB 2.616 35.147 32.500 0.052 0.000 1.359 32 K HN -0.186 nan 8.250 nan 0.000 0.441 33 P HA 0.038 nan 4.420 nan 0.000 0.271 33 P C -0.428 176.868 177.300 -0.008 0.000 1.233 33 P CA -0.162 62.958 63.100 0.033 0.000 0.764 33 P CB -0.009 31.666 31.700 -0.042 0.000 0.825 34 C N 1.433 120.735 119.300 0.004 0.000 3.321 34 C HA 0.953 5.407 4.460 -0.010 0.000 0.329 34 C C -1.119 173.864 174.990 -0.012 0.000 1.394 34 C CA -0.830 58.184 59.018 -0.006 0.000 1.291 34 C CB 1.391 29.140 27.740 0.015 0.000 1.606 34 C HN 0.703 nan 8.230 nan 0.000 0.463 35 A N 0.365 123.177 122.820 -0.014 0.000 2.587 35 A HA 0.835 5.149 4.320 -0.010 0.000 0.293 35 A C -1.434 176.144 177.584 -0.011 0.000 1.087 35 A CA -0.469 51.553 52.037 -0.025 0.000 0.692 35 A CB 1.266 20.246 19.000 -0.034 0.000 1.291 35 A HN 1.738 nan 8.150 nan 0.000 0.407 36 V N 1.500 121.401 119.914 -0.021 0.000 2.427 36 V HA 0.629 4.743 4.120 -0.010 0.000 0.286 36 V C 0.077 176.164 176.094 -0.012 0.000 1.034 36 V CA -0.255 62.043 62.300 -0.004 0.000 0.893 36 V CB 1.157 32.982 31.823 0.003 0.000 0.982 36 V HN 1.249 nan 8.190 nan 0.000 0.452 37 V N 2.983 122.902 119.914 0.008 0.000 3.001 37 V HA 0.798 4.912 4.120 -0.010 0.000 0.314 37 V C -0.801 175.290 176.094 -0.004 0.000 1.099 37 V CA -0.815 61.495 62.300 0.017 0.000 0.989 37 V CB 1.956 33.812 31.823 0.056 0.000 1.040 37 V HN 0.955 nan 8.190 nan 0.000 0.434 38 Q N 1.316 121.109 119.800 -0.012 0.000 2.365 38 Q HA 0.657 4.992 4.340 -0.010 0.000 0.269 38 Q C -1.577 174.405 176.000 -0.030 0.000 1.061 38 Q CA -0.952 54.751 55.803 -0.167 0.000 0.816 38 Q CB 1.695 30.228 28.738 -0.341 0.000 1.325 38 Q HN 1.000 nan 8.270 nan 0.000 0.446 39 Y N 0.295 120.655 120.300 0.101 0.000 2.947 39 Y HA -0.214 4.330 4.550 -0.009 0.000 0.124 39 Y C 0.585 176.566 175.900 0.135 0.000 1.908 39 Y CA 0.299 58.466 58.100 0.112 0.000 0.975 39 Y CB -1.383 37.144 38.460 0.112 0.000 1.591 39 Y HN 0.841 nan 8.280 nan 0.000 0.340 40 K N 0.279 120.814 120.400 0.224 0.000 2.365 40 K HA -0.108 4.206 4.320 -0.010 0.000 0.199 40 K C 1.890 178.572 176.600 0.136 0.000 1.045 40 K CA 1.094 57.474 56.287 0.154 0.000 0.962 40 K CB 0.100 32.658 32.500 0.097 0.000 0.759 40 K HN 0.689 nan 8.250 nan 0.000 0.469 41 S N -0.052 115.746 115.700 0.164 0.000 2.406 41 S HA -0.120 4.344 4.470 -0.010 0.000 0.228 41 S C 0.677 175.343 174.600 0.109 0.000 1.020 41 S CA 0.011 58.282 58.200 0.117 0.000 0.965 41 S CB -0.239 63.039 63.200 0.130 0.000 0.798 41 S HN 0.363 nan 8.310 nan 0.000 0.488 42 W N 3.005 124.260 121.300 -0.076 0.000 2.283 42 W HA 0.400 5.054 4.660 -0.010 0.000 0.317 42 W C -0.564 175.741 176.519 -0.358 0.000 1.042 42 W CA -0.751 56.453 57.345 -0.234 0.000 1.348 42 W CB 0.029 29.315 29.460 -0.290 0.000 1.216 42 W HN 0.309 nan 8.180 nan 0.000 0.404 43 K N 3.890 123.894 120.400 -0.659 0.000 3.069 43 K HA -0.237 4.077 4.320 -0.010 0.000 0.267 43 K C 0.922 177.436 176.600 -0.144 0.000 1.082 43 K CA 0.968 56.914 56.287 -0.568 0.000 0.782 43 K CB -1.556 30.312 32.500 -1.053 0.000 1.230 43 K HN 0.951 nan 8.250 nan 0.000 0.488 44 G N -1.225 107.542 108.800 -0.056 0.000 2.179 44 G HA2 -0.131 3.824 3.960 -0.010 0.000 0.260 44 G HA3 -0.131 3.824 3.960 -0.010 0.000 0.260 44 G C 0.528 175.513 174.900 0.141 0.000 0.977 44 G CA 0.428 45.554 45.100 0.042 0.000 0.641 44 G HN 1.486 nan 8.290 nan 0.000 0.533 45 G N -1.768 107.181 108.800 0.248 0.000 2.587 45 G HA2 0.530 4.484 3.960 -0.010 0.000 0.686 45 G HA3 0.530 4.484 3.960 -0.010 0.000 0.686 45 G C 0.311 175.528 174.900 0.528 0.000 1.236 45 G CA 0.554 45.871 45.100 0.362 0.000 0.820 45 G HN 2.078 nan 8.290 nan 0.000 0.645 46 G N -0.483 108.604 108.800 0.479 0.000 2.338 46 G HA2 0.613 4.567 3.960 -0.010 0.000 0.298 46 G HA3 0.613 4.567 3.960 -0.010 0.000 0.298 46 G C 0.338 175.265 174.900 0.044 0.000 1.140 46 G CA -0.679 44.551 45.100 0.217 0.000 0.860 46 G HN 0.829 nan 8.290 nan 0.000 0.470 47 I N 2.752 123.296 120.570 -0.044 0.000 2.416 47 I HA 0.132 4.297 4.170 -0.010 0.000 0.288 47 I C 1.298 177.341 176.117 -0.123 0.000 1.051 47 I CA -0.092 61.168 61.300 -0.066 0.000 1.375 47 I CB 1.305 39.261 38.000 -0.073 0.000 1.407 47 I HN 0.639 nan 8.210 nan 0.000 0.516 48 I N 2.975 123.467 120.570 -0.129 0.000 4.288 48 I HA 0.575 4.740 4.170 -0.010 0.000 0.331 48 I C 0.533 176.489 176.117 -0.268 0.000 1.322 48 I CA -0.075 61.104 61.300 -0.202 0.000 1.149 48 I CB 0.527 38.403 38.000 -0.207 0.000 1.112 48 I HN 0.476 nan 8.210 nan 0.000 0.403 49 A N 0.890 123.588 122.820 -0.204 0.000 2.574 49 A HA 0.804 5.118 4.320 -0.010 0.000 0.297 49 A C -1.252 176.250 177.584 -0.138 0.000 1.062 49 A CA -0.461 51.452 52.037 -0.208 0.000 0.686 49 A CB 2.077 20.939 19.000 -0.230 0.000 1.285 49 A HN -0.012 nan 8.150 nan 0.000 0.403 50 V N 1.684 121.508 119.914 -0.150 0.000 2.668 50 V HA 0.552 4.667 4.120 -0.010 0.000 0.304 50 V C 0.547 176.551 176.094 -0.149 0.000 1.071 50 V CA -0.243 61.979 62.300 -0.130 0.000 0.894 50 V CB 1.741 33.474 31.823 -0.150 0.000 1.008 50 V HN 1.355 nan 8.190 nan 0.000 0.425 51 S N 3.520 119.181 115.700 -0.065 0.000 2.576 51 S HA 0.222 4.686 4.470 -0.010 0.000 0.272 51 S C 0.715 175.291 174.600 -0.040 0.000 1.352 51 S CA 0.160 58.361 58.200 0.001 0.000 1.021 51 S CB 0.328 63.570 63.200 0.069 0.000 0.887 51 S HN 0.549 nan 8.310 nan 0.000 0.542 52 Y N 1.119 121.437 120.300 0.031 0.000 2.352 52 Y HA 0.006 4.550 4.550 -0.009 0.000 0.292 52 Y C 2.412 178.345 175.900 0.056 0.000 1.136 52 Y CA 1.511 59.629 58.100 0.030 0.000 1.227 52 Y CB -0.480 37.991 38.460 0.018 0.000 0.991 52 Y HN 0.715 nan 8.280 nan 0.000 0.545 53 E N -0.059 120.264 120.200 0.205 0.000 2.110 53 E HA -0.190 4.154 4.350 -0.010 0.000 0.193 53 E C 2.339 179.100 176.600 0.267 0.000 0.988 53 E CA 1.285 57.805 56.400 0.200 0.000 0.804 53 E CB -0.403 29.403 29.700 0.177 0.000 0.745 53 E HN 0.422 nan 8.360 nan 0.000 0.458 54 A N 0.813 123.739 122.820 0.176 0.000 1.929 54 A HA -0.123 4.191 4.320 -0.010 0.000 0.216 54 A C 1.974 179.669 177.584 0.186 0.000 1.176 54 A CA 1.132 53.272 52.037 0.173 0.000 0.628 54 A CB -0.279 18.738 19.000 0.027 0.000 0.816 54 A HN 0.066 nan 8.150 nan 0.000 0.444 55 R N -0.270 120.263 120.500 0.055 0.000 2.127 55 R HA -0.110 4.225 4.340 -0.010 0.000 0.238 55 R C 2.266 178.592 176.300 0.043 0.000 1.134 55 R CA 1.084 57.181 56.100 -0.005 0.000 0.975 55 R CB -0.463 29.760 30.300 -0.129 0.000 0.865 55 R HN 0.503 nan 8.270 nan 0.000 0.447 56 A N 0.260 123.119 122.820 0.066 0.000 2.070 56 A HA -0.112 4.203 4.320 -0.010 0.000 0.220 56 A C 1.510 178.994 177.584 -0.168 0.000 1.159 56 A CA 1.047 53.046 52.037 -0.064 0.000 0.656 56 A CB -0.397 18.526 19.000 -0.129 0.000 0.800 56 A HN 0.252 nan 8.150 nan 0.000 0.453 57 F N -1.200 118.744 119.950 -0.010 0.000 2.765 57 F HA 0.336 4.858 4.527 -0.010 0.000 0.302 57 F C 1.850 177.639 175.800 -0.017 0.000 1.111 57 F CA 0.788 58.782 58.000 -0.010 0.000 1.359 57 F CB 0.334 39.329 39.000 -0.007 0.000 1.097 57 F HN 0.358 nan 8.300 nan 0.000 0.577 58 G N 0.244 109.115 108.800 0.117 0.000 2.159 58 G HA2 -0.240 3.715 3.960 -0.010 0.000 0.227 58 G HA3 -0.240 3.715 3.960 -0.010 0.000 0.227 58 G C 0.052 174.975 174.900 0.038 0.000 0.986 58 G CA -0.088 45.044 45.100 0.054 0.000 0.651 58 G HN 0.080 nan 8.290 nan 0.000 0.523 59 V N 2.047 121.994 119.914 0.054 0.000 2.637 59 V HA 0.597 4.711 4.120 -0.010 0.000 0.296 59 V C 0.990 177.058 176.094 -0.042 0.000 1.046 59 V CA 0.973 63.276 62.300 0.004 0.000 1.066 59 V CB 1.035 32.858 31.823 0.000 0.000 0.968 59 V HN 0.977 nan 8.190 nan 0.000 0.483 60 T N 2.322 116.837 114.554 -0.064 0.000 2.841 60 T HA 0.535 4.880 4.350 -0.010 0.000 0.296 60 T C -0.348 174.280 174.700 -0.120 0.000 1.166 60 T CA -1.049 60.993 62.100 -0.097 0.000 1.007 60 T CB 1.519 70.334 68.868 -0.090 0.000 1.253 60 T HN 0.738 nan 8.240 nan 0.000 0.511 61 R N 0.938 121.353 120.500 -0.141 0.000 2.698 61 R HA 0.314 4.648 4.340 -0.010 0.000 0.266 61 R C 1.034 177.223 176.300 -0.184 0.000 1.026 61 R CA 1.192 57.193 56.100 -0.164 0.000 1.102 61 R CB -0.142 30.054 30.300 -0.173 0.000 0.978 61 R HN 1.776 nan 8.270 nan 0.000 0.436 62 S N 1.470 117.034 115.700 -0.228 0.000 2.596 62 S HA -0.229 4.235 4.470 -0.010 0.000 0.260 62 S C 0.145 174.490 174.600 -0.425 0.000 1.282 62 S CA 1.001 59.013 58.200 -0.314 0.000 1.357 62 S CB -1.572 61.478 63.200 -0.250 0.000 1.674 62 S HN 0.734 nan 8.310 nan 0.000 0.641 63 M N 1.190 120.613 119.600 -0.294 0.000 2.242 63 M HA 0.496 4.971 4.480 -0.010 0.000 0.344 63 M C -0.202 175.958 176.300 -0.234 0.000 1.140 63 M CA -0.411 54.734 55.300 -0.259 0.000 1.160 63 M CB 0.444 32.978 32.600 -0.110 0.000 1.491 63 M HN 0.424 nan 8.290 nan 0.000 0.459 64 W N 2.568 123.883 121.300 0.024 0.000 2.218 64 W HA 0.347 5.001 4.660 -0.009 0.000 0.326 64 W C 1.103 177.624 176.519 0.004 0.000 1.276 64 W CA -0.501 56.864 57.345 0.033 0.000 1.210 64 W CB 0.470 29.950 29.460 0.032 0.000 1.143 64 W HN 0.804 nan 8.180 nan 0.000 0.563 65 A N 1.793 124.789 122.820 0.294 0.000 1.940 65 A HA -0.251 4.064 4.320 -0.010 0.000 0.219 65 A C 1.714 179.356 177.584 0.097 0.000 1.176 65 A CA 2.051 54.172 52.037 0.140 0.000 0.631 65 A CB -0.507 18.562 19.000 0.115 0.000 0.814 65 A HN 0.697 nan 8.150 nan 0.000 0.446 66 D N 0.222 120.682 120.400 0.100 0.000 2.149 66 D HA -0.123 4.511 4.640 -0.010 0.000 0.198 66 D C 1.338 177.665 176.300 0.044 0.000 0.990 66 D CA 1.443 55.462 54.000 0.031 0.000 0.839 66 D CB -0.326 40.454 40.800 -0.033 0.000 0.948 66 D HN 0.410 nan 8.370 nan 0.000 0.460 67 D N 0.067 120.530 120.400 0.105 0.000 2.123 67 D HA -0.027 4.607 4.640 -0.010 0.000 0.200 67 D C 2.032 178.364 176.300 0.053 0.000 0.976 67 D CA 1.084 55.138 54.000 0.088 0.000 0.831 67 D CB -0.306 40.583 40.800 0.148 0.000 0.974 67 D HN 0.121 nan 8.370 nan 0.000 0.469 68 A N 1.396 124.247 122.820 0.052 0.000 1.908 68 A HA -0.195 4.120 4.320 -0.010 0.000 0.218 68 A C 2.040 179.616 177.584 -0.013 0.000 1.181 68 A CA 1.322 53.368 52.037 0.015 0.000 0.627 68 A CB -0.299 18.704 19.000 0.005 0.000 0.818 68 A HN -0.008 nan 8.150 nan 0.000 0.445 69 K N 0.202 120.594 120.400 -0.013 0.000 2.209 69 K HA -0.115 4.200 4.320 -0.010 0.000 0.204 69 K C 1.786 178.366 176.600 -0.033 0.000 1.048 69 K CA 1.472 57.736 56.287 -0.038 0.000 0.940 69 K CB -0.264 32.219 32.500 -0.028 0.000 0.729 69 K HN 0.607 nan 8.250 nan 0.000 0.451 70 K N 0.430 120.826 120.400 -0.008 0.000 2.097 70 K HA -0.022 4.293 4.320 -0.010 0.000 0.205 70 K C 2.181 178.789 176.600 0.012 0.000 1.050 70 K CA 0.850 57.138 56.287 0.002 0.000 0.938 70 K CB -0.053 32.454 32.500 0.012 0.000 0.718 70 K HN 0.064 nan 8.250 nan 0.000 0.442 71 L N -0.375 120.860 121.223 0.019 0.000 2.179 71 L HA -0.029 4.305 4.340 -0.010 0.000 0.208 71 L C 1.141 178.042 176.870 0.052 0.000 1.096 71 L CA 0.195 55.073 54.840 0.063 0.000 0.779 71 L CB 0.253 42.358 42.059 0.077 0.000 0.922 71 L HN 0.182 nan 8.230 nan 0.000 0.443 72 C N 0.474 119.713 119.300 -0.100 0.000 2.978 72 C HA 0.362 4.816 4.460 -0.010 0.000 0.274 72 C C -1.403 173.421 174.990 -0.275 0.000 1.087 72 C CA -1.428 57.358 59.018 -0.387 0.000 1.453 72 C CB 0.300 27.700 27.740 -0.566 0.000 1.838 72 C HN 0.044 nan 8.230 nan 0.000 0.470 73 P HA -0.077 nan 4.420 nan 0.000 0.218 73 P C 0.730 177.951 177.300 -0.130 0.000 1.148 73 P CA 1.614 64.645 63.100 -0.116 0.000 0.822 73 P CB 0.171 31.830 31.700 -0.067 0.000 0.784 74 D N -1.220 119.067 120.400 -0.189 0.000 2.325 74 D HA 0.062 4.697 4.640 -0.010 0.000 0.225 74 D C 0.506 176.713 176.300 -0.154 0.000 1.096 74 D CA -0.212 53.704 54.000 -0.141 0.000 0.844 74 D CB -0.352 40.379 40.800 -0.115 0.000 0.925 74 D HN 0.095 nan 8.370 nan 0.000 0.513 75 L N 1.494 122.601 121.223 -0.192 0.000 2.559 75 L HA 0.028 4.362 4.340 -0.010 0.000 0.274 75 L C -0.312 176.511 176.870 -0.078 0.000 1.205 75 L CA 0.348 55.098 54.840 -0.150 0.000 0.907 75 L CB 0.237 42.209 42.059 -0.145 0.000 1.153 75 L HN -0.111 nan 8.230 nan 0.000 0.490 76 L N 6.213 127.406 121.223 -0.050 0.000 2.357 76 L HA 0.504 4.838 4.340 -0.010 0.000 0.273 76 L C -0.395 176.468 176.870 -0.011 0.000 1.080 76 L CA -0.659 54.168 54.840 -0.022 0.000 0.803 76 L CB 1.188 43.247 42.059 -0.002 0.000 1.174 76 L HN 0.570 nan 8.230 nan 0.000 0.443 77 L N 1.765 122.986 121.223 -0.002 0.000 2.388 77 L HA 0.790 5.125 4.340 -0.010 0.000 0.264 77 L C -0.517 176.362 176.870 0.016 0.000 0.998 77 L CA -0.641 54.202 54.840 0.006 0.000 0.817 77 L CB 2.138 44.202 42.059 0.008 0.000 1.338 77 L HN 0.674 nan 8.230 nan 0.000 0.414 78 A N 2.153 124.987 122.820 0.023 0.000 2.355 78 A HA 0.688 5.003 4.320 -0.010 0.000 0.317 78 A C -1.015 176.590 177.584 0.036 0.000 1.094 78 A CA -0.521 51.536 52.037 0.032 0.000 0.764 78 A CB 1.469 20.496 19.000 0.045 0.000 1.230 78 A HN 0.726 nan 8.150 nan 0.000 0.448 79 Q N 1.026 120.845 119.800 0.033 0.000 2.241 79 Q HA 0.473 4.807 4.340 -0.010 0.000 0.254 79 Q C -0.448 175.573 176.000 0.037 0.000 0.917 79 Q CA -0.683 55.136 55.803 0.026 0.000 0.919 79 Q CB 2.084 30.832 28.738 0.018 0.000 1.237 79 Q HN 0.566 nan 8.270 nan 0.000 0.434 80 V N 3.006 122.936 119.914 0.028 0.000 2.740 80 V HA -0.005 4.109 4.120 -0.010 0.000 0.303 80 V C 0.659 176.750 176.094 -0.005 0.000 1.054 80 V CA 0.101 62.438 62.300 0.060 0.000 1.106 80 V CB 0.627 32.463 31.823 0.022 0.000 0.957 80 V HN 0.712 nan 8.190 nan 0.000 0.486 81 R N 3.417 123.911 120.500 -0.011 0.000 2.698 81 R HA 0.089 4.423 4.340 -0.010 0.000 0.266 81 R C -0.022 176.262 176.300 -0.027 0.000 1.026 81 R CA 0.143 56.224 56.100 -0.032 0.000 1.102 81 R CB 0.404 30.665 30.300 -0.066 0.000 0.978 81 R HN 0.851 nan 8.270 nan 0.000 0.436 82 E N 1.608 121.807 120.200 -0.001 0.000 2.210 82 E HA 0.288 4.632 4.350 -0.010 0.000 0.266 82 E C -1.577 175.054 176.600 0.053 0.000 0.883 82 E CA -0.634 55.786 56.400 0.033 0.000 0.761 82 E CB 1.734 31.477 29.700 0.072 0.000 1.156 82 E HN 0.610 nan 8.360 nan 0.000 0.412 83 S N 3.043 118.782 115.700 0.066 0.000 2.571 83 S HA 0.363 4.827 4.470 -0.010 0.000 0.284 83 S C -0.570 174.075 174.600 0.076 0.000 1.128 83 S CA -0.853 57.379 58.200 0.054 0.000 0.970 83 S CB 1.533 64.745 63.200 0.019 0.000 1.039 83 S HN 0.697 nan 8.310 nan 0.000 0.485 84 R N 1.338 121.876 120.500 0.063 0.000 3.641 84 R HA -0.214 4.120 4.340 -0.010 0.000 0.286 84 R C 0.950 177.343 176.300 0.155 0.000 1.153 84 R CA 0.605 56.724 56.100 0.030 0.000 0.775 84 R CB -2.243 28.018 30.300 -0.065 0.000 1.215 84 R HN 1.440 nan 8.270 nan 0.000 0.474 85 G N 0.049 109.007 108.800 0.262 0.000 2.148 85 G HA2 -0.393 3.561 3.960 -0.010 0.000 0.254 85 G HA3 -0.393 3.561 3.960 -0.010 0.000 0.254 85 G C 0.006 175.213 174.900 0.512 0.000 0.981 85 G CA 1.034 46.409 45.100 0.459 0.000 0.670 85 G HN 0.661 nan 8.290 nan 0.000 0.528 86 K N -1.266 119.348 120.400 0.357 0.000 2.466 86 K HA 0.861 5.176 4.320 -0.010 0.000 0.260 86 K C 0.098 176.806 176.600 0.179 0.000 1.011 86 K CA -0.523 55.957 56.287 0.322 0.000 0.871 86 K CB 1.424 34.064 32.500 0.234 0.000 1.404 86 K HN 1.068 nan 8.250 nan 0.000 0.450 87 A N 1.437 124.314 122.820 0.094 0.000 2.477 87 A HA 0.132 4.447 4.320 -0.010 0.000 0.246 87 A C -0.466 177.117 177.584 -0.001 0.000 1.078 87 A CA -0.164 51.829 52.037 -0.074 0.000 0.770 87 A CB -0.315 18.578 19.000 -0.178 0.000 1.011 87 A HN 0.705 nan 8.150 nan 0.000 0.494 88 N N 2.446 121.142 118.700 -0.006 0.000 2.479 88 N HA 0.330 5.064 4.740 -0.010 0.000 0.261 88 N C -0.358 175.150 175.510 -0.004 0.000 0.979 88 N CA -0.478 52.570 53.050 -0.002 0.000 0.930 88 N CB 0.795 39.272 38.487 -0.016 0.000 1.172 88 N HN 0.509 nan 8.380 nan 0.000 0.499 89 L N 2.536 123.776 121.223 0.029 0.000 2.728 89 L HA 0.140 4.475 4.340 -0.010 0.000 0.235 89 L C 1.333 178.170 176.870 -0.055 0.000 1.197 89 L CA -0.002 54.892 54.840 0.090 0.000 0.992 89 L CB -0.319 41.845 42.059 0.175 0.000 1.263 89 L HN 0.480 nan 8.230 nan 0.000 0.484 90 T N -0.277 114.207 114.554 -0.117 0.000 2.720 90 T HA -0.239 4.106 4.350 -0.010 0.000 0.268 90 T C 1.987 176.538 174.700 -0.247 0.000 1.037 90 T CA 1.420 63.442 62.100 -0.131 0.000 1.144 90 T CB 0.004 68.809 68.868 -0.104 0.000 0.864 90 T HN 0.315 nan 8.240 nan 0.000 0.444 91 K N 0.008 120.127 120.400 -0.469 0.000 2.103 91 K HA -0.142 4.172 4.320 -0.010 0.000 0.207 91 K C 1.917 178.129 176.600 -0.646 0.000 1.048 91 K CA 1.503 57.428 56.287 -0.603 0.000 0.930 91 K CB -0.213 31.779 32.500 -0.848 0.000 0.716 91 K HN 0.519 nan 8.250 nan 0.000 0.444 92 Y N -0.107 119.978 120.300 -0.359 0.000 2.337 92 Y HA -0.001 4.543 4.550 -0.010 0.000 0.293 92 Y C 2.374 178.213 175.900 -0.101 0.000 1.123 92 Y CA 0.521 58.340 58.100 -0.469 0.000 1.201 92 Y CB 0.016 37.823 38.460 -1.089 0.000 1.011 92 Y HN -0.030 nan 8.280 nan 0.000 0.545 93 R N 0.602 121.124 120.500 0.035 0.000 2.092 93 R HA -0.139 4.196 4.340 -0.010 0.000 0.231 93 R C 1.880 178.227 176.300 0.078 0.000 1.119 93 R CA 1.601 57.756 56.100 0.092 0.000 0.970 93 R CB -0.273 30.060 30.300 0.055 0.000 0.864 93 R HN 0.502 nan 8.270 nan 0.000 0.440 94 E N 0.668 120.878 120.200 0.017 0.000 2.072 94 E HA -0.149 4.196 4.350 -0.010 0.000 0.191 94 E C 2.069 178.733 176.600 0.107 0.000 0.985 94 E CA 1.088 57.509 56.400 0.036 0.000 0.801 94 E CB -0.102 29.590 29.700 -0.014 0.000 0.750 94 E HN 0.334 nan 8.360 nan 0.000 0.452 95 A N 1.053 123.953 122.820 0.134 0.000 1.933 95 A HA -0.217 4.097 4.320 -0.010 0.000 0.218 95 A C 2.276 180.117 177.584 0.428 0.000 1.175 95 A CA 1.760 53.988 52.037 0.318 0.000 0.628 95 A CB -0.646 18.494 19.000 0.234 0.000 0.814 95 A HN 0.219 nan 8.150 nan 0.000 0.444 96 S N -0.596 115.339 115.700 0.392 0.000 2.359 96 S HA -0.146 4.318 4.470 -0.010 0.000 0.224 96 S C 1.916 176.607 174.600 0.152 0.000 1.035 96 S CA 1.699 60.051 58.200 0.253 0.000 1.018 96 S CB -0.533 62.794 63.200 0.211 0.000 0.876 96 S HN 0.313 nan 8.310 nan 0.000 0.448 97 V N 1.954 121.949 119.914 0.135 0.000 2.332 97 V HA -0.193 3.922 4.120 -0.010 0.000 0.248 97 V C 2.460 178.617 176.094 0.106 0.000 1.055 97 V CA 2.255 64.612 62.300 0.095 0.000 1.038 97 V CB -0.839 31.027 31.823 0.073 0.000 0.651 97 V HN 0.564 nan 8.190 nan 0.000 0.450 98 E N -0.294 119.991 120.200 0.142 0.000 2.070 98 E HA -0.227 4.118 4.350 -0.010 0.000 0.197 98 E C 2.219 178.902 176.600 0.139 0.000 1.004 98 E CA 1.863 58.346 56.400 0.138 0.000 0.805 98 E CB -0.279 29.528 29.700 0.179 0.000 0.744 98 E HN 0.487 nan 8.360 nan 0.000 0.451 99 V N 1.171 121.189 119.914 0.174 0.000 2.323 99 V HA -0.245 3.869 4.120 -0.010 0.000 0.244 99 V C 2.299 178.440 176.094 0.078 0.000 1.041 99 V CA 1.346 63.726 62.300 0.133 0.000 1.025 99 V CB -0.351 31.535 31.823 0.105 0.000 0.656 99 V HN 0.320 nan 8.190 nan 0.000 0.451 100 M N -0.297 119.339 119.600 0.060 0.000 2.149 100 M HA -0.181 4.294 4.480 -0.010 0.000 0.261 100 M C 2.111 178.451 176.300 0.066 0.000 1.064 100 M CA 1.655 56.983 55.300 0.047 0.000 1.102 100 M CB -1.176 31.446 32.600 0.037 0.000 1.369 100 M HN 0.470 nan 8.290 nan 0.000 0.408 101 E N 0.286 120.529 120.200 0.072 0.000 2.150 101 E HA -0.104 4.240 4.350 -0.010 0.000 0.193 101 E C 2.093 178.747 176.600 0.090 0.000 0.985 101 E CA 0.911 57.352 56.400 0.069 0.000 0.814 101 E CB -0.115 29.619 29.700 0.058 0.000 0.752 101 E HN 0.499 nan 8.360 nan 0.000 0.466 102 I N 0.765 121.402 120.570 0.112 0.000 2.202 102 I HA -0.272 3.893 4.170 -0.010 0.000 0.242 102 I C 2.540 178.817 176.117 0.268 0.000 1.091 102 I CA 1.041 62.443 61.300 0.169 0.000 1.368 102 I CB -0.172 37.923 38.000 0.159 0.000 1.058 102 I HN 0.120 nan 8.210 nan 0.000 0.410 103 M N -0.055 119.657 119.600 0.187 0.000 2.108 103 M HA -0.201 4.274 4.480 -0.010 0.000 0.261 103 M C 2.446 178.897 176.300 0.251 0.000 1.066 103 M CA 1.625 57.042 55.300 0.194 0.000 1.107 103 M CB -0.434 32.205 32.600 0.065 0.000 1.356 103 M HN 0.147 nan 8.290 nan 0.000 0.406 104 S N 0.035 115.830 115.700 0.159 0.000 2.442 104 S HA -0.082 4.382 4.470 -0.010 0.000 0.236 104 S C 1.729 176.392 174.600 0.105 0.000 1.007 104 S CA 0.914 59.182 58.200 0.114 0.000 0.965 104 S CB -0.345 62.899 63.200 0.074 0.000 0.773 104 S HN 0.439 nan 8.310 nan 0.000 0.504 105 R N -0.183 120.377 120.500 0.101 0.000 2.115 105 R HA -0.019 4.316 4.340 -0.010 0.000 0.230 105 R C 1.529 177.730 176.300 -0.165 0.000 1.111 105 R CA 1.155 57.210 56.100 -0.075 0.000 0.976 105 R CB -0.354 29.824 30.300 -0.204 0.000 0.870 105 R HN 0.433 nan 8.270 nan 0.000 0.445 106 F N -0.122 119.839 119.950 0.018 0.000 2.317 106 F HA 0.198 4.718 4.527 -0.011 0.000 0.293 106 F C 1.158 176.971 175.800 0.023 0.000 1.085 106 F CA 0.525 58.537 58.000 0.019 0.000 1.390 106 F CB 0.193 39.204 39.000 0.018 0.000 1.077 106 F HN -0.019 nan 8.300 nan 0.000 0.517 107 A N -1.062 121.890 122.820 0.221 0.000 2.511 107 A HA 0.562 4.876 4.320 -0.010 0.000 0.293 107 A C -1.412 176.236 177.584 0.107 0.000 1.098 107 A CA -0.752 51.367 52.037 0.137 0.000 0.643 107 A CB 0.108 19.191 19.000 0.139 0.000 1.302 107 A HN -0.240 nan 8.150 nan 0.000 0.446 108 V N 1.525 121.490 119.914 0.085 0.000 2.585 108 V HA 0.347 4.461 4.120 -0.010 0.000 0.296 108 V C 0.256 176.401 176.094 0.085 0.000 1.035 108 V CA 1.041 63.386 62.300 0.075 0.000 1.084 108 V CB 0.077 31.939 31.823 0.065 0.000 0.953 108 V HN 0.793 nan 8.190 nan 0.000 0.483 109 I N 1.845 122.463 120.570 0.080 0.000 2.892 109 I HA 0.727 4.892 4.170 -0.010 0.000 0.306 109 I C -0.499 175.672 176.117 0.090 0.000 1.078 109 I CA -0.848 60.505 61.300 0.089 0.000 1.032 109 I CB 2.368 40.411 38.000 0.072 0.000 1.229 109 I HN 0.591 nan 8.210 nan 0.000 0.435 110 E N 4.358 124.632 120.200 0.123 0.000 2.141 110 E HA 0.278 4.622 4.350 -0.010 0.000 0.259 110 E C -0.758 175.922 176.600 0.132 0.000 0.883 110 E CA -0.864 55.615 56.400 0.132 0.000 0.744 110 E CB 1.258 31.058 29.700 0.167 0.000 1.150 110 E HN 0.637 nan 8.360 nan 0.000 0.420 111 R N 3.281 123.829 120.500 0.079 0.000 2.484 111 R HA 0.074 4.408 4.340 -0.010 0.000 0.293 111 R C 0.070 176.418 176.300 0.079 0.000 1.023 111 R CA 0.803 56.935 56.100 0.053 0.000 1.037 111 R CB 0.642 30.963 30.300 0.034 0.000 0.951 111 R HN 0.610 nan 8.270 nan 0.000 0.418 112 A N 2.887 125.742 122.820 0.058 0.000 2.259 112 A HA 0.153 4.467 4.320 -0.010 0.000 0.213 112 A C 0.065 177.675 177.584 0.044 0.000 1.209 112 A CA 0.687 52.785 52.037 0.102 0.000 0.910 112 A CB 0.343 19.441 19.000 0.163 0.000 0.946 112 A HN 0.790 nan 8.150 nan 0.000 0.497 113 S N -2.247 113.454 115.700 0.001 0.000 2.703 113 S HA 0.398 4.862 4.470 -0.010 0.000 0.273 113 S C 0.476 175.075 174.600 -0.000 0.000 1.178 113 S CA 0.118 58.318 58.200 -0.000 0.000 0.838 113 S CB -0.119 63.065 63.200 -0.028 0.000 1.178 113 S HN 0.341 nan 8.310 nan 0.000 0.494 114 I N 1.080 121.676 120.570 0.042 0.000 2.567 114 I HA -0.063 4.101 4.170 -0.010 0.000 0.257 114 I C 1.016 177.109 176.117 -0.040 0.000 1.184 114 I CA 2.080 63.438 61.300 0.095 0.000 1.451 114 I CB -0.090 38.075 38.000 0.275 0.000 1.089 114 I HN 0.812 nan 8.210 nan 0.000 0.441 115 D N 0.389 120.691 120.400 -0.163 0.000 2.535 115 D HA 0.045 4.679 4.640 -0.010 0.000 0.229 115 D C -0.118 175.979 176.300 -0.338 0.000 1.238 115 D CA -0.184 53.529 54.000 -0.480 0.000 0.824 115 D CB 0.225 40.718 40.800 -0.510 0.000 1.045 115 D HN 0.581 nan 8.370 nan 0.000 0.500 116 E N -0.649 119.418 120.200 -0.221 0.000 2.392 116 E HA 0.655 4.999 4.350 -0.010 0.000 0.279 116 E C -1.850 174.629 176.600 -0.202 0.000 0.964 116 E CA -1.279 54.984 56.400 -0.228 0.000 0.777 116 E CB 1.895 31.448 29.700 -0.245 0.000 1.249 116 E HN 0.045 nan 8.360 nan 0.000 0.449 117 A N 1.650 124.328 122.820 -0.237 0.000 2.515 117 A HA 0.607 4.921 4.320 -0.010 0.000 0.298 117 A C -1.883 175.543 177.584 -0.263 0.000 1.059 117 A CA -0.763 51.170 52.037 -0.174 0.000 0.698 117 A CB 0.942 19.906 19.000 -0.060 0.000 1.289 117 A HN 0.522 nan 8.150 nan 0.000 0.404 118 Y N 0.286 120.586 120.300 0.000 0.000 2.301 118 Y HA 0.495 5.039 4.550 -0.010 0.000 0.325 118 Y C 0.334 176.243 175.900 0.015 0.000 1.203 118 Y CA -0.120 57.986 58.100 0.009 0.000 1.255 118 Y CB 1.588 40.061 38.460 0.022 0.000 1.232 118 Y HN 0.385 nan 8.280 nan 0.000 0.501 119 V N 2.406 122.420 119.914 0.166 0.000 2.531 119 V HA 0.183 4.298 4.120 -0.010 0.000 0.301 119 V C -0.826 175.336 176.094 0.114 0.000 1.034 119 V CA -1.069 61.297 62.300 0.110 0.000 0.865 119 V CB 1.772 33.627 31.823 0.053 0.000 0.995 119 V HN 0.660 nan 8.190 nan 0.000 0.424 120 D N 4.186 124.648 120.400 0.104 0.000 2.411 120 D HA 0.329 4.963 4.640 -0.010 0.000 0.225 120 D C 0.454 176.805 176.300 0.084 0.000 1.156 120 D CA -0.057 53.998 54.000 0.092 0.000 0.874 120 D CB 1.355 42.205 40.800 0.083 0.000 1.034 120 D HN 0.513 nan 8.370 nan 0.000 0.502 121 L N 2.869 124.140 121.223 0.080 0.000 2.628 121 L HA 0.046 4.380 4.340 -0.010 0.000 0.229 121 L C 2.038 178.953 176.870 0.075 0.000 1.137 121 L CA -0.002 54.884 54.840 0.077 0.000 0.909 121 L CB 0.126 42.224 42.059 0.064 0.000 1.137 121 L HN 0.282 nan 8.230 nan 0.000 0.470 122 T N -0.876 113.723 114.554 0.076 0.000 2.684 122 T HA -0.190 4.154 4.350 -0.010 0.000 0.267 122 T C 2.139 176.878 174.700 0.064 0.000 1.036 122 T CA 1.962 64.106 62.100 0.074 0.000 1.148 122 T CB -0.039 68.873 68.868 0.072 0.000 0.863 122 T HN 0.268 nan 8.240 nan 0.000 0.436 123 S N 1.103 116.839 115.700 0.059 0.000 2.368 123 S HA 0.037 4.501 4.470 -0.010 0.000 0.224 123 S C 2.585 177.217 174.600 0.054 0.000 1.029 123 S CA 0.871 59.102 58.200 0.051 0.000 0.988 123 S CB -0.533 62.696 63.200 0.047 0.000 0.838 123 S HN 0.585 nan 8.310 nan 0.000 0.462 124 A N 0.852 123.711 122.820 0.065 0.000 1.933 124 A HA -0.053 4.261 4.320 -0.010 0.000 0.218 124 A C 2.336 179.960 177.584 0.068 0.000 1.175 124 A CA 1.592 53.672 52.037 0.072 0.000 0.628 124 A CB -0.919 18.140 19.000 0.098 0.000 0.814 124 A HN 0.411 nan 8.150 nan 0.000 0.444 125 V N -0.118 119.836 119.914 0.067 0.000 2.427 125 V HA -0.231 3.883 4.120 -0.010 0.000 0.248 125 V C 2.296 178.423 176.094 0.055 0.000 1.051 125 V CA 2.476 64.814 62.300 0.063 0.000 1.048 125 V CB -0.647 31.217 31.823 0.067 0.000 0.666 125 V HN 0.632 nan 8.190 nan 0.000 0.456 126 Q N 0.501 120.331 119.800 0.050 0.000 2.084 126 Q HA -0.194 4.140 4.340 -0.010 0.000 0.202 126 Q C 2.385 178.407 176.000 0.036 0.000 0.978 126 Q CA 2.677 58.505 55.803 0.041 0.000 0.844 126 Q CB -0.930 27.830 28.738 0.037 0.000 0.898 126 Q HN 0.920 nan 8.270 nan 0.000 0.426 127 E N 1.763 121.986 120.200 0.038 0.000 2.077 127 E HA -0.212 4.132 4.350 -0.010 0.000 0.193 127 E C 1.956 178.576 176.600 0.034 0.000 0.989 127 E CA 1.614 58.033 56.400 0.033 0.000 0.800 127 E CB -0.531 29.189 29.700 0.033 0.000 0.746 127 E HN 0.216 nan 8.360 nan 0.000 0.452 128 R N -0.011 120.515 120.500 0.042 0.000 2.092 128 R HA 0.108 4.443 4.340 -0.010 0.000 0.231 128 R C 2.322 178.644 176.300 0.037 0.000 1.119 128 R CA 1.273 57.398 56.100 0.043 0.000 0.970 128 R CB -0.746 29.587 30.300 0.054 0.000 0.864 128 R HN 0.475 nan 8.270 nan 0.000 0.440 129 L N 0.044 121.289 121.223 0.037 0.000 2.083 129 L HA -0.197 4.137 4.340 -0.010 0.000 0.209 129 L C 2.422 179.307 176.870 0.024 0.000 1.083 129 L CA 1.615 56.474 54.840 0.031 0.000 0.752 129 L CB -0.321 41.758 42.059 0.033 0.000 0.899 129 L HN 0.333 nan 8.230 nan 0.000 0.433 130 Q N -0.520 119.294 119.800 0.023 0.000 2.123 130 Q HA -0.176 4.158 4.340 -0.010 0.000 0.199 130 Q C 2.205 178.215 176.000 0.017 0.000 0.966 130 Q CA 1.101 56.915 55.803 0.018 0.000 0.845 130 Q CB 0.060 28.808 28.738 0.017 0.000 0.907 130 Q HN 0.389 nan 8.270 nan 0.000 0.439 131 K N 0.547 120.959 120.400 0.020 0.000 2.026 131 K HA -0.116 4.199 4.320 -0.010 0.000 0.208 131 K C 0.536 177.146 176.600 0.017 0.000 1.048 131 K CA 0.743 57.041 56.287 0.018 0.000 0.929 131 K CB -0.192 32.321 32.500 0.022 0.000 0.713 131 K HN 0.135 nan 8.250 nan 0.000 0.439 132 L N 0.257 121.492 121.223 0.019 0.000 2.277 132 L HA 0.296 4.630 4.340 -0.010 0.000 0.284 132 L C -0.780 176.098 176.870 0.013 0.000 1.028 132 L CA -0.423 54.427 54.840 0.016 0.000 0.835 132 L CB 1.507 43.577 42.059 0.020 0.000 1.215 132 L HN -0.144 nan 8.230 nan 0.000 0.425 133 Q N 3.444 123.250 119.800 0.010 0.000 2.322 133 Q HA 0.380 4.715 4.340 -0.010 0.000 0.256 133 Q C 1.079 177.082 176.000 0.004 0.000 0.960 133 Q CA 0.467 56.274 55.803 0.007 0.000 0.934 133 Q CB 1.581 30.322 28.738 0.005 0.000 1.200 133 Q HN 1.125 nan 8.270 nan 0.000 0.435 134 G N 3.223 112.025 108.800 0.003 0.000 2.168 134 G HA2 -0.325 3.630 3.960 -0.010 0.000 0.263 134 G HA3 -0.325 3.630 3.960 -0.010 0.000 0.263 134 G C 0.319 175.218 174.900 -0.001 0.000 0.977 134 G CA 0.398 45.497 45.100 -0.002 0.000 0.659 134 G HN 0.509 nan 8.290 nan 0.000 0.533 135 Q N 1.590 121.392 119.800 0.004 0.000 2.307 135 Q HA 0.436 4.770 4.340 -0.010 0.000 0.261 135 Q C -1.666 174.337 176.000 0.006 0.000 1.051 135 Q CA -1.478 54.328 55.803 0.005 0.000 0.911 135 Q CB 0.893 29.637 28.738 0.010 0.000 1.227 135 Q HN 0.366 nan 8.270 nan 0.000 0.418 136 P HA 0.021 nan 4.420 nan 0.000 0.272 136 P C -0.671 176.636 177.300 0.012 0.000 1.223 136 P CA 0.171 63.271 63.100 0.000 0.000 0.784 136 P CB 0.736 32.431 31.700 -0.009 0.000 0.923 137 I N 1.185 121.768 120.570 0.022 0.000 2.325 137 I HA 0.111 4.275 4.170 -0.010 0.000 0.291 137 I C 1.227 177.372 176.117 0.047 0.000 1.019 137 I CA -0.292 61.033 61.300 0.042 0.000 1.302 137 I CB 0.950 38.989 38.000 0.064 0.000 1.401 137 I HN 0.311 nan 8.210 nan 0.000 0.485 138 S N 4.657 120.382 115.700 0.043 0.000 2.584 138 S HA 0.382 4.847 4.470 -0.010 0.000 0.273 138 S C 1.293 175.938 174.600 0.075 0.000 1.311 138 S CA -0.074 58.152 58.200 0.044 0.000 1.034 138 S CB 1.524 64.741 63.200 0.028 0.000 0.939 138 S HN 0.719 nan 8.310 nan 0.000 0.513 139 A N 3.162 126.045 122.820 0.104 0.000 2.019 139 A HA -0.053 4.261 4.320 -0.010 0.000 0.219 139 A C 1.588 179.232 177.584 0.101 0.000 1.164 139 A CA 1.747 53.880 52.037 0.159 0.000 0.644 139 A CB -0.768 18.432 19.000 0.332 0.000 0.805 139 A HN 0.882 nan 8.150 nan 0.000 0.449 140 D N -0.008 120.437 120.400 0.074 0.000 2.309 140 D HA -0.070 4.564 4.640 -0.010 0.000 0.212 140 D C 1.582 177.905 176.300 0.037 0.000 0.968 140 D CA 0.651 54.680 54.000 0.049 0.000 0.882 140 D CB -0.213 40.609 40.800 0.037 0.000 0.918 140 D HN 0.484 nan 8.370 nan 0.000 0.503 141 L N -0.465 120.784 121.223 0.043 0.000 2.478 141 L HA 0.068 4.403 4.340 -0.010 0.000 0.223 141 L C 0.720 177.607 176.870 0.028 0.000 1.140 141 L CA 0.419 55.281 54.840 0.036 0.000 0.842 141 L CB 0.161 42.246 42.059 0.044 0.000 0.953 141 L HN -0.055 nan 8.230 nan 0.000 0.452 142 L N 0.923 122.162 121.223 0.026 0.000 2.783 142 L HA 0.222 4.557 4.340 -0.010 0.000 0.265 142 L C -1.544 175.311 176.870 -0.025 0.000 1.398 142 L CA -0.704 54.137 54.840 0.002 0.000 0.802 142 L CB 0.973 43.040 42.059 0.013 0.000 1.126 142 L HN -0.158 nan 8.230 nan 0.000 0.529 143 P HA -0.073 nan 4.420 nan 0.000 0.233 143 P C 0.817 178.080 177.300 -0.062 0.000 1.167 143 P CA 0.829 63.908 63.100 -0.035 0.000 0.770 143 P CB 0.444 32.135 31.700 -0.015 0.000 0.837 144 S N -3.162 112.503 115.700 -0.058 0.000 2.937 144 S HA 0.203 4.667 4.470 -0.010 0.000 0.252 144 S C 0.301 174.880 174.600 -0.035 0.000 1.022 144 S CA -0.404 57.769 58.200 -0.047 0.000 1.079 144 S CB -0.559 62.631 63.200 -0.017 0.000 1.035 144 S HN -0.151 nan 8.310 nan 0.000 0.594 145 T N 2.456 116.953 114.554 -0.095 0.000 2.795 145 T HA 0.523 4.867 4.350 -0.010 0.000 0.282 145 T C -1.256 173.328 174.700 -0.194 0.000 0.980 145 T CA -0.090 61.963 62.100 -0.079 0.000 1.012 145 T CB 0.532 69.346 68.868 -0.090 0.000 0.936 145 T HN 0.313 nan 8.240 nan 0.000 0.457 146 Y N 2.278 122.490 120.300 -0.145 0.000 2.342 146 Y HA 0.463 5.008 4.550 -0.007 0.000 0.334 146 Y C 0.250 176.013 175.900 -0.228 0.000 1.067 146 Y CA -1.284 56.719 58.100 -0.163 0.000 1.128 146 Y CB 0.998 39.377 38.460 -0.136 0.000 1.200 146 Y HN 0.369 nan 8.280 nan 0.000 0.464 147 I N 3.134 123.626 120.570 -0.130 0.000 2.306 147 I HA 0.131 4.295 4.170 -0.010 0.000 0.288 147 I C 0.062 176.084 176.117 -0.158 0.000 1.036 147 I CA -1.068 60.058 61.300 -0.289 0.000 1.221 147 I CB 0.561 38.312 38.000 -0.415 0.000 1.385 147 I HN 0.615 nan 8.210 nan 0.000 0.472 148 E N 4.664 124.768 120.200 -0.160 0.000 2.465 148 E HA 0.330 4.675 4.350 -0.010 0.000 0.260 148 E C 1.186 177.736 176.600 -0.084 0.000 0.980 148 E CA 1.231 57.571 56.400 -0.099 0.000 0.927 148 E CB 0.370 30.004 29.700 -0.110 0.000 0.934 148 E HN 0.845 nan 8.360 nan 0.000 0.459 149 G N 3.355 112.129 108.800 -0.043 0.000 2.232 149 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.226 149 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.226 149 G C -0.048 174.854 174.900 0.003 0.000 0.996 149 G CA 0.120 45.206 45.100 -0.024 0.000 0.626 149 G HN 0.453 nan 8.290 nan 0.000 0.509 150 L N 1.995 123.222 121.223 0.006 0.000 2.319 150 L HA 0.612 4.947 4.340 -0.010 0.000 0.267 150 L C -1.803 175.075 176.870 0.013 0.000 1.011 150 L CA -2.466 52.389 54.840 0.026 0.000 0.818 150 L CB 1.988 44.083 42.059 0.061 0.000 1.316 150 L HN -0.039 nan 8.230 nan 0.000 0.432 151 P HA 0.101 nan 4.420 nan 0.000 0.274 151 P C -1.732 175.582 177.300 0.023 0.000 1.246 151 P CA -0.371 62.741 63.100 0.021 0.000 0.795 151 P CB 1.129 32.834 31.700 0.008 0.000 1.006 152 Q N 0.242 120.061 119.800 0.032 0.000 2.389 152 Q HA 0.541 4.875 4.340 -0.010 0.000 0.277 152 Q C -0.209 175.805 176.000 0.024 0.000 1.082 152 Q CA -0.328 55.489 55.803 0.025 0.000 0.810 152 Q CB 1.748 30.503 28.738 0.028 0.000 1.374 152 Q HN 0.833 nan 8.270 nan 0.000 0.422 153 G N 2.435 111.245 108.800 0.017 0.000 2.632 153 G HA2 -0.160 3.795 3.960 -0.010 0.000 0.224 153 G HA3 -0.160 3.795 3.960 -0.010 0.000 0.224 153 G C -2.217 172.692 174.900 0.015 0.000 1.341 153 G CA -0.292 44.818 45.100 0.016 0.000 0.880 153 G HN 0.790 nan 8.290 nan 0.000 0.566 159 E N 0.899 121.104 120.200 0.007 0.000 2.331 159 E HA -0.135 4.209 4.350 -0.010 0.000 0.199 159 E C 2.189 178.784 176.600 -0.009 0.000 1.008 159 E CA 2.209 58.610 56.400 0.001 0.000 0.843 159 E CB -1.227 28.477 29.700 0.007 0.000 0.761 159 E HN 1.007 nan 8.360 nan 0.000 0.507 160 T N -1.428 113.122 114.554 -0.007 0.000 3.118 160 T HA 0.026 4.370 4.350 -0.010 0.000 0.260 160 T C 2.078 176.774 174.700 -0.006 0.000 1.139 160 T CA 1.078 63.172 62.100 -0.011 0.000 1.085 160 T CB -0.356 68.508 68.868 -0.006 0.000 0.934 160 T HN 0.699 nan 8.240 nan 0.000 0.518 161 V N -1.675 118.237 119.914 -0.004 0.000 2.759 161 V HA 0.062 4.176 4.120 -0.010 0.000 0.256 161 V C 0.829 176.921 176.094 -0.003 0.000 1.080 161 V CA 0.442 62.740 62.300 -0.003 0.000 1.101 161 V CB -0.907 30.915 31.823 -0.002 0.000 0.698 161 V HN 0.503 nan 8.190 nan 0.000 0.477 162 Q N 0.497 120.294 119.800 -0.005 0.000 2.248 162 Q HA 0.380 4.715 4.340 -0.010 0.000 0.263 162 Q C 0.689 176.689 176.000 -0.001 0.000 1.007 162 Q CA -0.750 55.051 55.803 -0.004 0.000 0.877 162 Q CB 1.909 30.644 28.738 -0.006 0.000 1.315 162 Q HN 0.347 nan 8.270 nan 0.000 0.454 163 K N 0.780 121.187 120.400 0.012 0.000 2.097 163 K HA -0.186 4.128 4.320 -0.010 0.000 0.205 163 K C 1.427 178.044 176.600 0.028 0.000 1.050 163 K CA 1.394 57.708 56.287 0.045 0.000 0.938 163 K CB 0.048 32.589 32.500 0.068 0.000 0.718 163 K HN 0.519 nan 8.250 nan 0.000 0.442 164 E N 1.571 121.764 120.200 -0.011 0.000 2.150 164 E HA -0.093 4.251 4.350 -0.010 0.000 0.193 164 E C 2.082 178.608 176.600 -0.124 0.000 0.985 164 E CA 1.516 57.871 56.400 -0.075 0.000 0.814 164 E CB -0.586 29.079 29.700 -0.059 0.000 0.752 164 E HN 0.407 nan 8.360 nan 0.000 0.466 165 G N 0.431 109.184 108.800 -0.079 0.000 2.418 165 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.217 165 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.217 165 G C 1.523 176.354 174.900 -0.116 0.000 1.158 165 G CA 1.071 46.117 45.100 -0.089 0.000 0.771 165 G HN 0.186 nan 8.290 nan 0.000 0.545 166 M N 0.161 119.716 119.600 -0.074 0.000 2.086 166 M HA -0.010 4.465 4.480 -0.010 0.000 0.261 166 M C 2.465 178.679 176.300 -0.143 0.000 1.067 166 M CA 1.169 56.431 55.300 -0.062 0.000 1.116 166 M CB -0.928 31.680 32.600 0.013 0.000 1.348 166 M HN 0.298 nan 8.290 nan 0.000 0.407 167 R N 1.385 121.749 120.500 -0.226 0.000 2.083 167 R HA -0.214 4.120 4.340 -0.010 0.000 0.237 167 R C 2.231 178.236 176.300 -0.493 0.000 1.137 167 R CA 2.292 58.072 56.100 -0.533 0.000 0.951 167 R CB -0.180 29.561 30.300 -0.930 0.000 0.851 167 R HN 0.493 nan 8.270 nan 0.000 0.434 168 K N -0.023 120.079 120.400 -0.497 0.000 2.057 168 K HA -0.222 4.093 4.320 -0.010 0.000 0.207 168 K C 2.169 178.171 176.600 -0.996 0.000 1.049 168 K CA 1.717 57.525 56.287 -0.798 0.000 0.931 168 K CB -0.423 31.632 32.500 -0.742 0.000 0.714 168 K HN 0.229 nan 8.250 nan 0.000 0.440 169 Q N 0.753 120.237 119.800 -0.526 0.000 2.084 169 Q HA -0.107 4.227 4.340 -0.010 0.000 0.202 169 Q C 2.235 178.146 176.000 -0.149 0.000 0.978 169 Q CA 1.847 57.492 55.803 -0.263 0.000 0.844 169 Q CB -0.369 28.315 28.738 -0.090 0.000 0.898 169 Q HN 0.577 nan 8.270 nan 0.000 0.426 170 G N 0.799 109.503 108.800 -0.160 0.000 2.408 170 G HA2 -0.251 3.704 3.960 -0.010 0.000 0.217 170 G HA3 -0.251 3.704 3.960 -0.010 0.000 0.217 170 G C 1.302 176.192 174.900 -0.018 0.000 1.150 170 G CA 0.761 45.825 45.100 -0.060 0.000 0.776 170 G HN 0.372 nan 8.290 nan 0.000 0.542 171 L N -0.130 121.007 121.223 -0.144 0.000 2.046 171 L HA 0.115 4.449 4.340 -0.010 0.000 0.208 171 L C 2.488 179.484 176.870 0.211 0.000 1.077 171 L CA 1.431 56.258 54.840 -0.022 0.000 0.747 171 L CB -0.635 41.327 42.059 -0.162 0.000 0.896 171 L HN 0.147 nan 8.230 nan 0.000 0.432 172 F N 0.178 120.159 119.950 0.052 0.000 2.095 172 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 172 F C 2.662 178.502 175.800 0.068 0.000 1.104 172 F CA 1.353 59.382 58.000 0.049 0.000 1.232 172 F CB -1.472 37.539 39.000 0.019 0.000 0.987 172 F HN 0.251 nan 8.300 nan 0.000 0.475 173 Q N -0.949 119.011 119.800 0.268 0.000 2.096 173 Q HA -0.271 4.063 4.340 -0.010 0.000 0.204 173 Q C 2.324 178.441 176.000 0.195 0.000 0.982 173 Q CA 1.805 57.719 55.803 0.185 0.000 0.850 173 Q CB -0.677 28.148 28.738 0.145 0.000 0.901 173 Q HN 0.619 nan 8.270 nan 0.000 0.422 174 W N 1.232 122.561 121.300 0.049 0.000 2.379 174 W HA -0.160 4.494 4.660 -0.011 0.000 0.307 174 W C 1.501 178.045 176.519 0.042 0.000 1.200 174 W CA 1.072 58.438 57.345 0.033 0.000 1.297 174 W CB -0.204 29.266 29.460 0.018 0.000 1.140 174 W HN 0.144 nan 8.180 nan 0.000 0.507 175 L N 0.607 121.949 121.223 0.199 0.000 2.141 175 L HA -0.214 4.120 4.340 -0.010 0.000 0.209 175 L C 2.178 179.035 176.870 -0.021 0.000 1.094 175 L CA 1.407 56.290 54.840 0.072 0.000 0.763 175 L CB -0.945 41.223 42.059 0.183 0.000 0.908 175 L HN -0.164 nan 8.230 nan 0.000 0.437 176 D N -0.401 120.010 120.400 0.018 0.000 2.144 176 D HA -0.124 4.510 4.640 -0.010 0.000 0.199 176 D C 2.363 178.620 176.300 -0.071 0.000 0.984 176 D CA 1.229 55.217 54.000 -0.020 0.000 0.834 176 D CB 0.062 40.868 40.800 0.010 0.000 0.955 176 D HN 0.172 nan 8.370 nan 0.000 0.465 177 S N 0.219 115.851 115.700 -0.114 0.000 2.395 177 S HA 0.019 4.483 4.470 -0.010 0.000 0.225 177 S C 2.159 176.615 174.600 -0.240 0.000 1.027 177 S CA 0.141 58.240 58.200 -0.169 0.000 0.965 177 S CB 0.033 63.115 63.200 -0.196 0.000 0.812 177 S HN 0.231 nan 8.310 nan 0.000 0.482 178 L N 1.642 122.665 121.223 -0.334 0.000 1.970 178 L HA -0.221 4.113 4.340 -0.010 0.000 0.212 178 L C 2.960 179.732 176.870 -0.163 0.000 1.071 178 L CA 1.825 56.482 54.840 -0.304 0.000 0.751 178 L CB -0.695 41.184 42.059 -0.301 0.000 0.889 178 L HN 0.431 nan 8.230 nan 0.000 0.432 179 Q N 0.266 119.994 119.800 -0.120 0.000 2.197 179 Q HA -0.270 4.065 4.340 -0.010 0.000 0.207 179 Q C 2.165 178.124 176.000 -0.068 0.000 0.984 179 Q CA 1.772 57.531 55.803 -0.074 0.000 0.869 179 Q CB -0.145 28.559 28.738 -0.057 0.000 0.906 179 Q HN 0.556 nan 8.270 nan 0.000 0.426 180 I N 0.705 121.228 120.570 -0.078 0.000 3.111 180 I HA -0.157 4.007 4.170 -0.010 0.000 0.272 180 I C 0.089 176.166 176.117 -0.067 0.000 1.268 180 I CA 1.325 62.586 61.300 -0.065 0.000 1.467 180 I CB 0.094 38.055 38.000 -0.066 0.000 1.087 180 I HN 0.468 nan 8.210 nan 0.000 0.467 181 D N -0.385 119.966 120.400 -0.082 0.000 3.091 181 D HA -0.238 4.397 4.640 -0.010 0.000 0.216 181 D C 0.170 176.423 176.300 -0.079 0.000 1.129 181 D CA 0.827 54.782 54.000 -0.074 0.000 0.913 181 D CB -1.741 39.028 40.800 -0.052 0.000 1.101 181 D HN 0.289 nan 8.370 nan 0.000 0.426 182 N N -0.285 118.355 118.700 -0.101 0.000 2.280 182 N HA 0.271 5.005 4.740 -0.010 0.000 0.192 182 N C -0.143 175.294 175.510 -0.123 0.000 1.109 182 N CA 0.252 53.246 53.050 -0.094 0.000 0.855 182 N CB 0.399 38.836 38.487 -0.083 0.000 0.974 182 N HN 0.471 nan 8.380 nan 0.000 0.482 183 L N 0.671 121.793 121.223 -0.168 0.000 2.365 183 L HA 0.345 4.680 4.340 -0.010 0.000 0.273 183 L C 0.647 177.440 176.870 -0.127 0.000 1.000 183 L CA -0.836 53.882 54.840 -0.203 0.000 0.819 183 L CB 1.911 43.709 42.059 -0.435 0.000 1.284 183 L HN 0.002 nan 8.230 nan 0.000 0.418 184 T N -1.453 113.061 114.554 -0.068 0.000 2.724 184 T HA -0.063 4.281 4.350 -0.010 0.000 0.324 184 T C 1.267 175.961 174.700 -0.010 0.000 1.071 184 T CA 0.224 62.309 62.100 -0.026 0.000 1.061 184 T CB 0.990 69.861 68.868 0.004 0.000 0.990 184 T HN 0.603 nan 8.240 nan 0.000 0.543 185 S N 1.460 117.160 115.700 -0.001 0.000 2.370 185 S HA -0.014 4.451 4.470 -0.010 0.000 0.226 185 S C -0.728 173.908 174.600 0.061 0.000 1.033 185 S CA 1.286 59.495 58.200 0.017 0.000 1.011 185 S CB -1.467 61.737 63.200 0.007 0.000 0.852 185 S HN 0.721 nan 8.310 nan 0.000 0.457 186 P HA -0.040 nan 4.420 nan 0.000 0.216 186 P C 0.745 178.207 177.300 0.269 0.000 1.150 186 P CA 1.156 64.366 63.100 0.182 0.000 0.837 186 P CB -0.123 31.640 31.700 0.104 0.000 0.786 187 D N -0.939 119.590 120.400 0.216 0.000 2.117 187 D HA -0.128 4.506 4.640 -0.010 0.000 0.197 187 D C 1.863 178.304 176.300 0.236 0.000 0.987 187 D CA 0.878 55.047 54.000 0.282 0.000 0.829 187 D CB -0.873 39.984 40.800 0.095 0.000 0.961 187 D HN 0.040 nan 8.370 nan 0.000 0.460 188 L N 1.060 122.343 121.223 0.100 0.000 2.046 188 L HA -0.191 4.143 4.340 -0.010 0.000 0.208 188 L C 2.105 179.048 176.870 0.122 0.000 1.077 188 L CA 1.719 56.610 54.840 0.084 0.000 0.747 188 L CB -0.565 41.512 42.059 0.029 0.000 0.896 188 L HN -0.001 nan 8.230 nan 0.000 0.432 189 Q N -0.719 119.155 119.800 0.125 0.000 2.096 189 Q HA -0.214 4.120 4.340 -0.010 0.000 0.204 189 Q C 2.312 178.380 176.000 0.114 0.000 0.982 189 Q CA 1.925 57.798 55.803 0.118 0.000 0.850 189 Q CB -0.353 28.464 28.738 0.132 0.000 0.901 189 Q HN 0.538 nan 8.270 nan 0.000 0.422 190 L N 0.150 121.450 121.223 0.129 0.000 2.042 190 L HA -0.204 4.131 4.340 -0.010 0.000 0.210 190 L C 2.412 179.337 176.870 0.091 0.000 1.076 190 L CA 1.332 56.204 54.840 0.054 0.000 0.749 190 L CB -0.776 41.281 42.059 -0.004 0.000 0.893 190 L HN 0.299 nan 8.230 nan 0.000 0.432 191 T N -0.611 114.063 114.554 0.199 0.000 2.746 191 T HA -0.145 4.200 4.350 -0.010 0.000 0.267 191 T C 1.998 176.771 174.700 0.122 0.000 1.039 191 T CA 1.290 63.520 62.100 0.217 0.000 1.142 191 T CB -0.237 68.843 68.868 0.353 0.000 0.866 191 T HN 0.074 nan 8.240 nan 0.000 0.444 192 V N 1.489 121.466 119.914 0.105 0.000 2.427 192 V HA -0.080 4.034 4.120 -0.010 0.000 0.248 192 V C 2.887 179.016 176.094 0.059 0.000 1.051 192 V CA 1.843 64.189 62.300 0.076 0.000 1.048 192 V CB -1.394 30.471 31.823 0.071 0.000 0.666 192 V HN 0.597 nan 8.190 nan 0.000 0.456 193 G N -0.164 108.669 108.800 0.054 0.000 2.440 193 G HA2 -0.245 3.710 3.960 -0.010 0.000 0.218 193 G HA3 -0.245 3.710 3.960 -0.010 0.000 0.218 193 G C 1.752 176.657 174.900 0.008 0.000 1.154 193 G CA 1.102 46.221 45.100 0.032 0.000 0.767 193 G HN 0.612 nan 8.290 nan 0.000 0.552 194 A N 0.014 122.837 122.820 0.005 0.000 1.930 194 A HA 0.114 4.428 4.320 -0.010 0.000 0.217 194 A C 2.596 180.175 177.584 -0.008 0.000 1.175 194 A CA 1.711 53.738 52.037 -0.017 0.000 0.627 194 A CB -0.527 18.457 19.000 -0.027 0.000 0.815 194 A HN 0.255 nan 8.150 nan 0.000 0.443 195 V N 0.249 120.174 119.914 0.019 0.000 2.343 195 V HA -0.270 3.845 4.120 -0.010 0.000 0.247 195 V C 2.403 178.505 176.094 0.013 0.000 1.051 195 V CA 2.060 64.374 62.300 0.023 0.000 1.036 195 V CB -0.653 31.197 31.823 0.045 0.000 0.654 195 V HN 0.584 nan 8.190 nan 0.000 0.451 196 I N -0.429 120.153 120.570 0.020 0.000 2.286 196 I HA -0.190 3.974 4.170 -0.010 0.000 0.248 196 I C 2.316 178.380 176.117 -0.088 0.000 1.115 196 I CA 1.114 62.425 61.300 0.018 0.000 1.392 196 I CB -0.375 37.660 38.000 0.058 0.000 1.065 196 I HN 0.145 nan 8.210 nan 0.000 0.418 197 V N 0.547 120.407 119.914 -0.090 0.000 2.427 197 V HA -0.206 3.908 4.120 -0.010 0.000 0.248 197 V C 2.458 178.468 176.094 -0.141 0.000 1.051 197 V CA 1.553 63.766 62.300 -0.145 0.000 1.048 197 V CB -0.621 31.143 31.823 -0.099 0.000 0.666 197 V HN 0.399 nan 8.190 nan 0.000 0.456 198 E N 0.332 120.482 120.200 -0.084 0.000 2.058 198 E HA -0.268 4.076 4.350 -0.010 0.000 0.194 198 E C 2.181 178.735 176.600 -0.076 0.000 0.997 198 E CA 1.628 57.989 56.400 -0.064 0.000 0.801 198 E CB -0.201 29.481 29.700 -0.029 0.000 0.746 198 E HN 0.725 nan 8.360 nan 0.000 0.450 199 E N 0.562 120.720 120.200 -0.069 0.000 2.085 199 E HA -0.181 4.163 4.350 -0.010 0.000 0.194 199 E C 2.109 178.599 176.600 -0.184 0.000 0.994 199 E CA 1.102 57.482 56.400 -0.033 0.000 0.801 199 E CB -0.187 29.566 29.700 0.088 0.000 0.743 199 E HN 0.181 nan 8.360 nan 0.000 0.453 200 M N 0.665 119.949 119.600 -0.526 0.000 2.086 200 M HA -0.179 4.295 4.480 -0.010 0.000 0.261 200 M C 2.159 178.256 176.300 -0.339 0.000 1.067 200 M CA 1.601 56.387 55.300 -0.857 0.000 1.116 200 M CB 0.088 32.135 32.600 -0.921 0.000 1.348 200 M HN -0.086 nan 8.290 nan 0.000 0.407 201 R N 0.000 120.371 120.500 -0.216 0.000 2.096 201 R HA -0.100 4.234 4.340 -0.010 0.000 0.235 201 R C 2.252 178.522 176.300 -0.051 0.000 1.127 201 R CA 1.390 57.427 56.100 -0.105 0.000 0.968 201 R CB -0.618 29.634 30.300 -0.080 0.000 0.861 201 R HN 0.501 nan 8.270 nan 0.000 0.440 202 A N 1.301 124.094 122.820 -0.045 0.000 1.902 202 A HA -0.102 4.212 4.320 -0.010 0.000 0.217 202 A C 2.374 179.970 177.584 0.021 0.000 1.181 202 A CA 1.651 53.686 52.037 -0.003 0.000 0.623 202 A CB -0.581 18.425 19.000 0.010 0.000 0.818 202 A HN 0.389 nan 8.150 nan 0.000 0.443 203 A N -0.187 122.656 122.820 0.038 0.000 1.930 203 A HA -0.037 4.278 4.320 -0.010 0.000 0.217 203 A C 2.114 179.739 177.584 0.068 0.000 1.175 203 A CA 1.433 53.528 52.037 0.098 0.000 0.627 203 A CB -0.558 18.592 19.000 0.249 0.000 0.815 203 A HN 0.490 nan 8.150 nan 0.000 0.443 204 I N -0.703 119.891 120.570 0.041 0.000 2.179 204 I HA -0.252 3.912 4.170 -0.010 0.000 0.242 204 I C 2.585 178.730 176.117 0.046 0.000 1.088 204 I CA 1.807 63.141 61.300 0.056 0.000 1.357 204 I CB -0.282 37.749 38.000 0.052 0.000 1.051 204 I HN 0.526 nan 8.210 nan 0.000 0.409 205 E N 1.215 121.438 120.200 0.039 0.000 2.077 205 E HA -0.232 4.112 4.350 -0.010 0.000 0.193 205 E C 2.387 178.983 176.600 -0.007 0.000 0.989 205 E CA 1.111 57.529 56.400 0.030 0.000 0.800 205 E CB 0.089 29.808 29.700 0.032 0.000 0.746 205 E HN 0.377 nan 8.360 nan 0.000 0.452 206 R N 0.267 120.769 120.500 0.003 0.000 2.073 206 R HA -0.133 4.202 4.340 -0.010 0.000 0.234 206 R C 2.193 178.478 176.300 -0.025 0.000 1.134 206 R CA 1.747 57.844 56.100 -0.005 0.000 0.952 206 R CB -0.207 30.101 30.300 0.012 0.000 0.850 206 R HN 0.276 nan 8.270 nan 0.000 0.433 207 E N -0.658 119.532 120.200 -0.016 0.000 2.442 207 E HA -0.046 4.299 4.350 -0.010 0.000 0.195 207 E C 1.285 177.832 176.600 -0.088 0.000 1.030 207 E CA 1.303 57.686 56.400 -0.028 0.000 0.869 207 E CB 0.507 30.215 29.700 0.012 0.000 0.857 207 E HN 0.457 nan 8.360 nan 0.000 0.505 208 T N -4.943 109.518 114.554 -0.155 0.000 2.966 208 T HA 0.293 4.638 4.350 -0.010 0.000 0.254 208 T C 1.545 175.862 174.700 -0.638 0.000 0.961 208 T CA 0.393 62.257 62.100 -0.393 0.000 0.915 208 T CB 0.966 69.602 68.868 -0.388 0.000 1.186 208 T HN 0.161 nan 8.240 nan 0.000 0.505 209 G N 1.288 109.890 108.800 -0.329 0.000 2.176 209 G HA2 -0.186 3.768 3.960 -0.010 0.000 0.253 209 G HA3 -0.186 3.768 3.960 -0.010 0.000 0.253 209 G C -0.062 174.797 174.900 -0.069 0.000 0.979 209 G CA -0.076 44.889 45.100 -0.224 0.000 0.641 209 G HN 0.625 nan 8.290 nan 0.000 0.530 210 F N 1.203 121.200 119.950 0.079 0.000 2.404 210 F HA 0.552 5.073 4.527 -0.010 0.000 0.339 210 F C 0.988 176.833 175.800 0.076 0.000 1.105 210 F CA -0.999 57.067 58.000 0.110 0.000 1.087 210 F CB 1.028 40.138 39.000 0.184 0.000 1.143 210 F HN 0.015 nan 8.300 nan 0.000 0.491 211 Q N 2.422 122.386 119.800 0.273 0.000 2.214 211 Q HA 0.588 4.922 4.340 -0.010 0.000 0.251 211 Q C -0.704 175.361 176.000 0.108 0.000 0.936 211 Q CA -0.800 55.086 55.803 0.138 0.000 0.894 211 Q CB 2.159 30.945 28.738 0.081 0.000 1.252 211 Q HN 0.849 nan 8.270 nan 0.000 0.448 212 C N -1.579 117.746 119.300 0.043 0.000 3.291 212 C HA 0.842 5.296 4.460 -0.010 0.000 0.316 212 C C -0.390 174.581 174.990 -0.031 0.000 1.391 212 C CA -0.809 58.211 59.018 0.004 0.000 1.394 212 C CB 1.577 29.308 27.740 -0.015 0.000 1.744 212 C HN 0.766 nan 8.230 nan 0.000 0.461 213 S N -0.084 115.587 115.700 -0.049 0.000 2.689 213 S HA 0.996 5.460 4.470 -0.010 0.000 0.306 213 S C -0.281 174.274 174.600 -0.075 0.000 1.104 213 S CA -0.008 58.155 58.200 -0.061 0.000 0.973 213 S CB 1.670 64.831 63.200 -0.065 0.000 1.121 213 S HN 1.740 nan 8.310 nan 0.000 0.523 214 A N 0.215 122.991 122.820 -0.072 0.000 2.594 214 A HA 0.821 5.135 4.320 -0.010 0.000 0.295 214 A C -0.518 177.024 177.584 -0.070 0.000 1.071 214 A CA -0.545 51.444 52.037 -0.081 0.000 0.685 214 A CB 1.331 20.280 19.000 -0.085 0.000 1.285 214 A HN 0.985 nan 8.150 nan 0.000 0.405 215 G N 0.073 108.832 108.800 -0.067 0.000 2.461 215 G HA2 0.616 4.571 3.960 -0.010 0.000 0.323 215 G HA3 0.616 4.571 3.960 -0.010 0.000 0.323 215 G C -1.259 173.613 174.900 -0.047 0.000 1.229 215 G CA -0.410 44.657 45.100 -0.054 0.000 0.941 215 G HN 0.544 nan 8.290 nan 0.000 0.477 216 I N 1.403 121.933 120.570 -0.066 0.000 2.418 216 I HA 0.644 4.808 4.170 -0.010 0.000 0.287 216 I C 0.340 176.393 176.117 -0.108 0.000 1.008 216 I CA -0.196 61.062 61.300 -0.070 0.000 1.104 216 I CB 1.882 39.833 38.000 -0.081 0.000 1.264 216 I HN 0.519 nan 8.210 nan 0.000 0.438 217 S N 2.280 117.919 115.700 -0.103 0.000 3.070 217 S HA 0.443 4.907 4.470 -0.010 0.000 0.320 217 S C 0.115 174.598 174.600 -0.196 0.000 1.215 217 S CA -0.415 57.677 58.200 -0.179 0.000 0.956 217 S CB 0.756 63.911 63.200 -0.076 0.000 1.337 217 S HN 0.649 nan 8.310 nan 0.000 0.639 218 H N 0.944 120.040 119.070 0.044 0.000 2.586 218 H HA 0.352 4.902 4.556 -0.010 0.000 0.273 218 H C -0.126 175.230 175.328 0.048 0.000 0.997 218 H CA 0.550 56.628 56.048 0.049 0.000 1.177 218 H CB -0.083 29.709 29.762 0.050 0.000 1.471 218 H HN 0.573 nan 8.280 nan 0.000 0.538 219 N N -1.379 117.401 118.700 0.134 0.000 3.020 219 N HA 0.099 4.833 4.740 -0.010 0.000 0.248 219 N C 0.338 175.898 175.510 0.084 0.000 1.480 219 N CA -0.755 52.352 53.050 0.094 0.000 0.874 219 N CB 1.411 39.936 38.487 0.062 0.000 1.433 219 N HN -0.323 nan 8.380 nan 0.000 0.530 220 K N -0.360 120.057 120.400 0.028 0.000 2.057 220 K HA -0.000 4.314 4.320 -0.010 0.000 0.206 220 K C 1.354 178.039 176.600 0.141 0.000 1.050 220 K CA 1.274 57.556 56.287 -0.008 0.000 0.935 220 K CB -0.334 31.884 32.500 -0.470 0.000 0.715 220 K HN 0.329 nan 8.250 nan 0.000 0.439 221 V N 2.254 122.240 119.914 0.120 0.000 2.295 221 V HA -0.234 3.880 4.120 -0.010 0.000 0.246 221 V C 2.316 178.509 176.094 0.165 0.000 1.049 221 V CA 1.589 63.995 62.300 0.176 0.000 1.024 221 V CB -0.392 31.554 31.823 0.204 0.000 0.648 221 V HN 0.275 nan 8.190 nan 0.000 0.447 222 L N -0.283 121.017 121.223 0.128 0.000 2.093 222 L HA -0.104 4.231 4.340 -0.010 0.000 0.208 222 L C 2.695 179.614 176.870 0.081 0.000 1.085 222 L CA 1.350 56.249 54.840 0.099 0.000 0.755 222 L CB -0.738 41.346 42.059 0.042 0.000 0.904 222 L HN 0.376 nan 8.230 nan 0.000 0.435 223 A N 0.137 123.021 122.820 0.107 0.000 1.902 223 A HA -0.246 4.068 4.320 -0.010 0.000 0.217 223 A C 2.397 180.037 177.584 0.094 0.000 1.181 223 A CA 1.823 53.916 52.037 0.094 0.000 0.623 223 A CB -0.390 18.700 19.000 0.151 0.000 0.818 223 A HN 0.298 nan 8.150 nan 0.000 0.443 224 K N -0.698 119.806 120.400 0.174 0.000 2.057 224 K HA -0.147 4.167 4.320 -0.010 0.000 0.207 224 K C 1.940 178.578 176.600 0.064 0.000 1.049 224 K CA 1.582 57.940 56.287 0.119 0.000 0.931 224 K CB -0.301 32.331 32.500 0.220 0.000 0.714 224 K HN 0.342 nan 8.250 nan 0.000 0.440 225 L N 1.076 122.351 121.223 0.087 0.000 2.046 225 L HA -0.106 4.228 4.340 -0.010 0.000 0.208 225 L C 2.210 179.095 176.870 0.025 0.000 1.077 225 L CA 2.110 56.990 54.840 0.066 0.000 0.747 225 L CB -0.700 41.428 42.059 0.114 0.000 0.896 225 L HN 0.223 nan 8.230 nan 0.000 0.432 226 A N -1.372 121.456 122.820 0.014 0.000 1.933 226 A HA -0.283 4.031 4.320 -0.010 0.000 0.218 226 A C 2.530 180.086 177.584 -0.045 0.000 1.175 226 A CA 1.659 53.679 52.037 -0.027 0.000 0.628 226 A CB -1.656 17.319 19.000 -0.042 0.000 0.814 226 A HN 0.695 nan 8.150 nan 0.000 0.444 227 C N -0.627 118.651 119.300 -0.037 0.000 2.413 227 C HA -0.024 4.430 4.460 -0.010 0.000 0.277 227 C C 2.764 177.720 174.990 -0.057 0.000 1.265 227 C CA 1.289 60.274 59.018 -0.055 0.000 1.752 227 C CB -1.485 26.217 27.740 -0.064 0.000 1.998 227 C HN 0.609 nan 8.230 nan 0.000 0.489 228 G N -0.476 108.299 108.800 -0.042 0.000 2.813 228 G HA2 0.088 4.042 3.960 -0.010 0.000 0.209 228 G HA3 0.088 4.042 3.960 -0.010 0.000 0.209 228 G C 1.486 176.350 174.900 -0.059 0.000 1.150 228 G CA 0.141 45.219 45.100 -0.038 0.000 0.785 228 G HN 0.580 nan 8.290 nan 0.000 0.535 229 L N -0.045 121.129 121.223 -0.082 0.000 2.201 229 L HA 0.070 4.405 4.340 -0.010 0.000 0.212 229 L C 1.246 177.998 176.870 -0.197 0.000 1.105 229 L CA 0.758 55.527 54.840 -0.118 0.000 0.775 229 L CB -0.014 41.974 42.059 -0.118 0.000 0.913 229 L HN 0.158 nan 8.230 nan 0.000 0.440 230 N N -0.573 117.993 118.700 -0.224 0.000 2.387 230 N HA 0.117 4.851 4.740 -0.010 0.000 0.259 230 N C -0.297 175.083 175.510 -0.217 0.000 1.369 230 N CA -0.036 52.814 53.050 -0.333 0.000 0.867 230 N CB 0.979 39.081 38.487 -0.642 0.000 1.341 230 N HN 0.143 nan 8.380 nan 0.000 0.495 231 K N 2.214 122.531 120.400 -0.139 0.000 2.414 231 K HA 0.157 4.471 4.320 -0.010 0.000 0.272 231 K C -2.061 174.402 176.600 -0.230 0.000 0.993 231 K CA -0.641 55.565 56.287 -0.135 0.000 0.964 231 K CB 0.596 33.089 32.500 -0.012 0.000 0.925 231 K HN 0.052 nan 8.250 nan 0.000 0.487 232 P HA 0.180 nan 4.420 nan 0.000 0.285 232 P C -1.014 176.139 177.300 -0.244 0.000 1.285 232 P CA -0.486 62.333 63.100 -0.468 0.000 0.854 232 P CB 0.665 31.774 31.700 -0.984 0.000 1.180 233 N N -0.509 118.095 118.700 -0.161 0.000 2.721 233 N HA -0.169 4.565 4.740 -0.010 0.000 0.249 233 N C -0.823 174.658 175.510 -0.048 0.000 1.072 233 N CA 0.869 53.870 53.050 -0.082 0.000 0.710 233 N CB -0.692 37.749 38.487 -0.075 0.000 0.993 233 N HN 0.368 nan 8.380 nan 0.000 0.547 234 R N 0.006 120.478 120.500 -0.047 0.000 2.774 234 R HA 0.424 4.758 4.340 -0.010 0.000 0.272 234 R C -0.326 175.970 176.300 -0.006 0.000 1.000 234 R CA -0.640 55.466 56.100 0.011 0.000 0.906 234 R CB 1.391 31.730 30.300 0.065 0.000 1.227 234 R HN 0.519 nan 8.270 nan 0.000 0.468 235 Q N -0.131 119.686 119.800 0.028 0.000 2.377 235 Q HA 0.686 5.020 4.340 -0.010 0.000 0.271 235 Q C -1.060 174.950 176.000 0.016 0.000 1.077 235 Q CA -0.833 54.965 55.803 -0.009 0.000 0.820 235 Q CB 2.328 31.045 28.738 -0.035 0.000 1.347 235 Q HN 0.353 nan 8.270 nan 0.000 0.444 236 T N 2.339 116.874 114.554 -0.033 0.000 2.848 236 T HA 0.395 4.739 4.350 -0.010 0.000 0.285 236 T C -0.930 173.711 174.700 -0.098 0.000 0.995 236 T CA -0.687 61.387 62.100 -0.044 0.000 0.970 236 T CB 1.039 69.863 68.868 -0.073 0.000 0.976 236 T HN 0.585 nan 8.240 nan 0.000 0.441 237 L N 4.350 125.478 121.223 -0.158 0.000 2.257 237 L HA 0.643 4.977 4.340 -0.010 0.000 0.290 237 L C -0.972 175.743 176.870 -0.259 0.000 1.044 237 L CA -0.584 54.116 54.840 -0.233 0.000 0.810 237 L CB 0.523 42.368 42.059 -0.356 0.000 1.193 237 L HN 0.393 nan 8.230 nan 0.000 0.425 238 V N 4.960 124.755 119.914 -0.199 0.000 2.311 238 V HA 0.292 4.406 4.120 -0.010 0.000 0.275 238 V C 0.352 176.349 176.094 -0.163 0.000 1.022 238 V CA -0.380 61.816 62.300 -0.173 0.000 0.830 238 V CB 1.313 33.064 31.823 -0.119 0.000 1.012 238 V HN 0.932 nan 8.190 nan 0.000 0.452 239 S N 2.541 118.154 115.700 -0.145 0.000 2.645 239 S HA 0.244 4.708 4.470 -0.010 0.000 0.266 239 S C 1.131 175.773 174.600 0.070 0.000 1.258 239 S CA -0.149 58.055 58.200 0.007 0.000 0.990 239 S CB 0.952 64.240 63.200 0.146 0.000 0.967 239 S HN 0.777 nan 8.310 nan 0.000 0.556 240 H N 1.301 120.457 119.070 0.145 0.000 2.387 240 H HA 0.026 4.576 4.556 -0.010 0.000 0.299 240 H C 2.077 177.404 175.328 -0.002 0.000 1.099 240 H CA 2.169 58.264 56.048 0.080 0.000 1.315 240 H CB -0.863 28.961 29.762 0.104 0.000 1.380 240 H HN 0.764 nan 8.280 nan 0.000 0.513 241 G N -0.939 107.892 108.800 0.052 0.000 2.443 241 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.219 241 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.219 241 G C 1.820 176.672 174.900 -0.080 0.000 1.131 241 G CA 0.923 46.017 45.100 -0.010 0.000 0.775 241 G HN 0.575 nan 8.290 nan 0.000 0.547 242 S N -0.108 115.540 115.700 -0.087 0.000 2.522 242 S HA 0.057 4.521 4.470 -0.010 0.000 0.227 242 S C 2.116 176.589 174.600 -0.212 0.000 0.986 242 S CA 0.823 58.953 58.200 -0.117 0.000 0.929 242 S CB 0.150 63.282 63.200 -0.112 0.000 0.769 242 S HN 0.065 nan 8.310 nan 0.000 0.529 243 V N 2.933 122.642 119.914 -0.342 0.000 2.358 243 V HA -0.008 4.107 4.120 -0.010 0.000 0.246 243 V C -0.393 175.449 176.094 -0.421 0.000 1.047 243 V CA 1.567 63.526 62.300 -0.568 0.000 1.035 243 V CB -1.472 29.902 31.823 -0.748 0.000 0.658 243 V HN 0.383 nan 8.190 nan 0.000 0.452 244 P HA -0.163 nan 4.420 nan 0.000 0.215 244 P C 1.843 179.103 177.300 -0.066 0.000 1.157 244 P CA 1.281 64.304 63.100 -0.129 0.000 0.868 244 P CB -0.040 31.596 31.700 -0.106 0.000 0.788 245 Q N -0.912 118.841 119.800 -0.079 0.000 2.079 245 Q HA -0.115 4.219 4.340 -0.010 0.000 0.200 245 Q C 2.131 178.111 176.000 -0.032 0.000 0.974 245 Q CA 1.100 56.873 55.803 -0.050 0.000 0.840 245 Q CB -1.216 27.494 28.738 -0.048 0.000 0.898 245 Q HN 0.179 nan 8.270 nan 0.000 0.430 246 L N -0.204 120.994 121.223 -0.042 0.000 2.046 246 L HA -0.103 4.232 4.340 -0.010 0.000 0.208 246 L C 1.970 178.957 176.870 0.195 0.000 1.077 246 L CA 1.706 56.561 54.840 0.025 0.000 0.747 246 L CB -0.675 41.367 42.059 -0.028 0.000 0.896 246 L HN 0.160 nan 8.230 nan 0.000 0.432 247 F N -0.873 119.028 119.950 -0.082 0.000 2.558 247 F HA -0.113 4.408 4.527 -0.009 0.000 0.298 247 F C 2.558 178.316 175.800 -0.071 0.000 1.119 247 F CA 0.287 58.250 58.000 -0.063 0.000 1.451 247 F CB -0.154 38.810 39.000 -0.059 0.000 1.091 247 F HN 0.343 nan 8.300 nan 0.000 0.563 248 S N 0.076 115.819 115.700 0.072 0.000 2.399 248 S HA -0.224 4.240 4.470 -0.010 0.000 0.231 248 S C 1.240 175.653 174.600 -0.313 0.000 1.022 248 S CA 1.007 59.178 58.200 -0.048 0.000 0.983 248 S CB -0.309 62.855 63.200 -0.061 0.000 0.803 248 S HN 0.519 nan 8.310 nan 0.000 0.480 249 Q N -0.204 119.352 119.800 -0.408 0.000 2.135 249 Q HA 0.414 4.748 4.340 -0.010 0.000 0.231 249 Q C -0.758 174.958 176.000 -0.474 0.000 0.817 249 Q CA -0.306 54.957 55.803 -0.900 0.000 1.073 249 Q CB 0.657 29.073 28.738 -0.537 0.000 1.176 249 Q HN 0.480 nan 8.270 nan 0.000 0.478 250 M N 2.275 121.794 119.600 -0.136 0.000 2.084 250 M HA 0.339 4.813 4.480 -0.010 0.000 0.351 250 M C -2.642 173.760 176.300 0.170 0.000 1.240 250 M CA -2.300 53.012 55.300 0.020 0.000 1.083 250 M CB 0.762 33.349 32.600 -0.022 0.000 1.593 250 M HN -0.230 nan 8.290 nan 0.000 0.463 251 P HA 0.055 nan 4.420 nan 0.000 0.265 251 P C 0.763 178.059 177.300 -0.006 0.000 1.193 251 P CA 0.225 63.401 63.100 0.127 0.000 0.765 251 P CB 0.399 32.140 31.700 0.068 0.000 0.823 252 I N 2.960 123.499 120.570 -0.052 0.000 2.248 252 I HA -0.309 3.855 4.170 -0.010 0.000 0.248 252 I C 2.307 178.378 176.117 -0.077 0.000 1.107 252 I CA 1.625 62.868 61.300 -0.095 0.000 1.373 252 I CB -0.382 37.555 38.000 -0.105 0.000 1.055 252 I HN 0.470 nan 8.210 nan 0.000 0.418 253 R N 0.833 121.298 120.500 -0.058 0.000 2.285 253 R HA -0.090 4.244 4.340 -0.010 0.000 0.213 253 R C 1.630 177.909 176.300 -0.034 0.000 1.068 253 R CA 0.760 56.832 56.100 -0.046 0.000 1.004 253 R CB -0.271 30.003 30.300 -0.043 0.000 0.873 253 R HN 0.175 nan 8.270 nan 0.000 0.467 254 K N 0.532 120.911 120.400 -0.035 0.000 2.418 254 K HA 0.097 4.412 4.320 -0.010 0.000 0.195 254 K C 0.103 176.697 176.600 -0.012 0.000 1.035 254 K CA 0.192 56.466 56.287 -0.021 0.000 1.003 254 K CB 0.115 32.605 32.500 -0.017 0.000 0.793 254 K HN 0.152 nan 8.250 nan 0.000 0.494 255 I N 1.754 122.311 120.570 -0.022 0.000 2.428 255 I HA 0.070 4.234 4.170 -0.010 0.000 0.289 255 I C 0.857 177.022 176.117 0.080 0.000 1.019 255 I CA -0.837 60.479 61.300 0.026 0.000 1.351 255 I CB 0.695 38.686 38.000 -0.015 0.000 1.412 255 I HN -0.116 nan 8.210 nan 0.000 0.513 256 R N 4.991 125.564 120.500 0.121 0.000 2.504 256 R HA -0.016 4.319 4.340 -0.010 0.000 0.291 256 R C 0.861 177.199 176.300 0.063 0.000 0.974 256 R CA 1.437 57.597 56.100 0.100 0.000 1.077 256 R CB -0.198 30.188 30.300 0.142 0.000 0.926 256 R HN 0.999 nan 8.270 nan 0.000 0.407 257 S N 2.064 117.745 115.700 -0.032 0.000 2.659 257 S HA -0.176 4.289 4.470 -0.010 0.000 0.264 257 S C 0.512 175.039 174.600 -0.122 0.000 1.310 257 S CA 0.936 59.054 58.200 -0.136 0.000 1.262 257 S CB -1.575 61.427 63.200 -0.330 0.000 1.548 257 S HN 0.642 nan 8.310 nan 0.000 0.657 258 L N 1.048 122.243 121.223 -0.046 0.000 2.769 258 L HA 0.451 4.785 4.340 -0.010 0.000 0.240 258 L C 2.114 178.952 176.870 -0.052 0.000 1.163 258 L CA 0.410 55.221 54.840 -0.049 0.000 0.962 258 L CB -0.126 41.928 42.059 -0.008 0.000 1.258 258 L HN 0.490 nan 8.230 nan 0.000 0.513 259 G N -0.205 108.567 108.800 -0.046 0.000 2.920 259 G HA2 0.219 4.173 3.960 -0.010 0.000 0.208 259 G HA3 0.219 4.173 3.960 -0.010 0.000 0.208 259 G C 0.705 175.577 174.900 -0.046 0.000 1.159 259 G CA 0.566 45.640 45.100 -0.042 0.000 0.784 259 G HN 0.429 nan 8.290 nan 0.000 0.535 260 G N -0.080 108.689 108.800 -0.052 0.000 3.175 260 G HA2 0.339 4.293 3.960 -0.010 0.000 0.153 260 G HA3 0.339 4.293 3.960 -0.010 0.000 0.153 260 G C 0.908 175.781 174.900 -0.045 0.000 1.216 260 G CA -0.250 44.822 45.100 -0.046 0.000 0.943 260 G HN 0.108 nan 8.290 nan 0.000 0.611 261 K N -0.700 119.678 120.400 -0.037 0.000 2.063 261 K HA -0.073 4.242 4.320 -0.010 0.000 0.208 261 K C 2.419 179.002 176.600 -0.029 0.000 1.048 261 K CA 1.136 57.408 56.287 -0.026 0.000 0.928 261 K CB -0.323 32.169 32.500 -0.015 0.000 0.713 261 K HN 0.198 nan 8.250 nan 0.000 0.442 262 L N 1.088 122.283 121.223 -0.047 0.000 2.046 262 L HA -0.063 4.271 4.340 -0.010 0.000 0.208 262 L C 2.140 178.935 176.870 -0.125 0.000 1.077 262 L CA 2.051 56.850 54.840 -0.068 0.000 0.747 262 L CB -1.029 40.972 42.059 -0.097 0.000 0.896 262 L HN 0.184 nan 8.230 nan 0.000 0.432 263 G N -1.032 107.701 108.800 -0.111 0.000 2.418 263 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.217 263 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.217 263 G C 1.608 176.447 174.900 -0.101 0.000 1.158 263 G CA 0.836 45.865 45.100 -0.119 0.000 0.771 263 G HN 0.658 nan 8.290 nan 0.000 0.545 264 A N 1.313 124.093 122.820 -0.067 0.000 1.902 264 A HA -0.054 4.260 4.320 -0.010 0.000 0.217 264 A C 2.765 180.330 177.584 -0.032 0.000 1.181 264 A CA 2.666 54.674 52.037 -0.048 0.000 0.623 264 A CB -0.785 18.196 19.000 -0.032 0.000 0.818 264 A HN 0.758 nan 8.150 nan 0.000 0.443 265 S N -0.354 115.341 115.700 -0.008 0.000 2.368 265 S HA -0.133 4.331 4.470 -0.010 0.000 0.225 265 S C 1.775 176.430 174.600 0.092 0.000 1.030 265 S CA 1.432 59.677 58.200 0.074 0.000 0.999 265 S CB -1.059 62.244 63.200 0.171 0.000 0.844 265 S HN 0.256 nan 8.310 nan 0.000 0.459 266 V N 2.311 122.169 119.914 -0.094 0.000 2.282 266 V HA -0.182 3.933 4.120 -0.010 0.000 0.249 266 V C 2.507 178.551 176.094 -0.083 0.000 1.057 266 V CA 2.157 64.323 62.300 -0.224 0.000 1.032 266 V CB -0.770 30.788 31.823 -0.442 0.000 0.645 266 V HN 0.510 nan 8.190 nan 0.000 0.447 267 I N -0.034 120.483 120.570 -0.087 0.000 2.226 267 I HA -0.242 3.922 4.170 -0.010 0.000 0.245 267 I C 2.650 178.737 176.117 -0.050 0.000 1.100 267 I CA 2.057 63.312 61.300 -0.075 0.000 1.374 267 I CB -0.396 37.554 38.000 -0.084 0.000 1.057 267 I HN 0.489 nan 8.210 nan 0.000 0.413 268 E N 1.767 121.947 120.200 -0.033 0.000 2.046 268 E HA -0.202 4.143 4.350 -0.010 0.000 0.190 268 E C 2.303 178.883 176.600 -0.034 0.000 0.982 268 E CA 1.409 57.794 56.400 -0.026 0.000 0.800 268 E CB -0.120 29.572 29.700 -0.013 0.000 0.756 268 E HN 0.486 nan 8.360 nan 0.000 0.449 269 I N 0.849 121.399 120.570 -0.033 0.000 2.353 269 I HA -0.188 3.976 4.170 -0.010 0.000 0.248 269 I C 2.303 178.307 176.117 -0.188 0.000 1.119 269 I CA 0.742 61.967 61.300 -0.124 0.000 1.417 269 I CB 0.012 37.890 38.000 -0.203 0.000 1.078 269 I HN 0.181 nan 8.210 nan 0.000 0.421 270 L N 0.144 121.278 121.223 -0.148 0.000 2.529 270 L HA 0.236 4.571 4.340 -0.010 0.000 0.223 270 L C 1.331 178.206 176.870 0.008 0.000 1.113 270 L CA 0.416 55.162 54.840 -0.156 0.000 0.861 270 L CB -0.307 41.577 42.059 -0.293 0.000 1.012 270 L HN 0.445 nan 8.230 nan 0.000 0.461 271 G N 2.172 110.965 108.800 -0.011 0.000 2.246 271 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.273 271 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.273 271 G C 0.050 174.961 174.900 0.019 0.000 1.055 271 G CA 0.676 45.781 45.100 0.007 0.000 0.851 271 G HN 0.489 nan 8.290 nan 0.000 0.500 272 I N -5.224 115.344 120.570 -0.004 0.000 3.108 272 I HA 0.852 5.016 4.170 -0.010 0.000 0.312 272 I C 0.558 176.595 176.117 -0.133 0.000 1.095 272 I CA -1.408 59.880 61.300 -0.021 0.000 1.000 272 I CB 1.656 39.696 38.000 0.066 0.000 1.229 272 I HN -0.017 nan 8.210 nan 0.000 0.454 273 E N 0.780 120.815 120.200 -0.275 0.000 2.441 273 E HA 0.225 4.569 4.350 -0.010 0.000 0.212 273 E C -0.863 175.443 176.600 -0.491 0.000 0.840 273 E CA -0.018 56.091 56.400 -0.485 0.000 1.143 273 E CB 0.597 29.817 29.700 -0.800 0.000 1.153 273 E HN 0.560 nan 8.360 nan 0.000 0.539 274 Y N 0.044 120.328 120.300 -0.027 0.000 2.487 274 Y HA 0.223 4.767 4.550 -0.009 0.000 0.337 274 Y C 1.062 176.912 175.900 -0.082 0.000 1.076 274 Y CA -1.125 56.942 58.100 -0.055 0.000 1.115 274 Y CB 1.434 39.878 38.460 -0.026 0.000 1.235 274 Y HN -0.139 nan 8.280 nan 0.000 0.468 275 M N 1.658 121.260 119.600 0.004 0.000 2.149 275 M HA -0.059 4.415 4.480 -0.010 0.000 0.261 275 M C 2.018 178.289 176.300 -0.050 0.000 1.064 275 M CA 2.257 57.437 55.300 -0.201 0.000 1.102 275 M CB -0.730 31.442 32.600 -0.713 0.000 1.369 275 M HN 0.958 nan 8.290 nan 0.000 0.408 276 G N -0.888 107.959 108.800 0.078 0.000 2.448 276 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.219 276 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.219 276 G C 1.341 176.310 174.900 0.113 0.000 1.127 276 G CA 0.785 45.971 45.100 0.143 0.000 0.766 276 G HN 0.614 nan 8.290 nan 0.000 0.552 277 E N -0.078 120.202 120.200 0.135 0.000 2.333 277 E HA -0.000 4.344 4.350 -0.010 0.000 0.198 277 E C 2.256 178.977 176.600 0.200 0.000 1.007 277 E CA 0.041 56.526 56.400 0.141 0.000 0.845 277 E CB -0.126 29.669 29.700 0.158 0.000 0.766 277 E HN 0.412 nan 8.360 nan 0.000 0.507 278 L N 0.891 122.231 121.223 0.195 0.000 2.362 278 L HA -0.130 4.205 4.340 -0.010 0.000 0.219 278 L C 2.604 179.634 176.870 0.268 0.000 1.134 278 L CA 1.297 56.316 54.840 0.298 0.000 0.807 278 L CB -0.581 41.557 42.059 0.131 0.000 0.927 278 L HN 0.288 nan 8.230 nan 0.000 0.447 279 T N -2.943 111.673 114.554 0.103 0.000 3.007 279 T HA -0.218 4.126 4.350 -0.010 0.000 0.270 279 T C 1.542 176.243 174.700 0.001 0.000 1.107 279 T CA 0.903 63.009 62.100 0.010 0.000 1.118 279 T CB -0.257 68.597 68.868 -0.023 0.000 0.889 279 T HN 0.598 nan 8.240 nan 0.000 0.506 280 Q N -0.211 119.541 119.800 -0.080 0.000 2.403 280 Q HA 0.232 4.566 4.340 -0.010 0.000 0.203 280 Q C -0.471 175.296 176.000 -0.388 0.000 0.932 280 Q CA -0.133 55.513 55.803 -0.262 0.000 0.945 280 Q CB -0.297 28.204 28.738 -0.394 0.000 1.045 280 Q HN 0.519 nan 8.270 nan 0.000 0.511 281 F N 1.930 121.959 119.950 0.132 0.000 2.458 281 F HA 0.312 4.834 4.527 -0.010 0.000 0.330 281 F C 0.874 176.825 175.800 0.252 0.000 1.082 281 F CA -0.939 57.166 58.000 0.175 0.000 0.995 281 F CB 1.459 40.578 39.000 0.198 0.000 1.170 281 F HN -0.090 nan 8.300 nan 0.000 0.478 282 T N -2.219 112.566 114.554 0.385 0.000 2.868 282 T HA 0.157 4.501 4.350 -0.010 0.000 0.292 282 T C 1.003 175.824 174.700 0.202 0.000 1.028 282 T CA -0.529 61.733 62.100 0.271 0.000 1.059 282 T CB 1.226 70.171 68.868 0.128 0.000 0.991 282 T HN 0.829 nan 8.240 nan 0.000 0.531 283 E N 0.787 120.885 120.200 -0.170 0.000 2.085 283 E HA -0.160 4.184 4.350 -0.010 0.000 0.194 283 E C 2.121 178.697 176.600 -0.040 0.000 0.994 283 E CA 1.413 57.652 56.400 -0.269 0.000 0.801 283 E CB -0.283 28.996 29.700 -0.702 0.000 0.743 283 E HN 0.724 nan 8.360 nan 0.000 0.453 284 S N 0.544 116.216 115.700 -0.046 0.000 2.368 284 S HA -0.202 4.262 4.470 -0.010 0.000 0.225 284 S C 1.885 176.489 174.600 0.005 0.000 1.030 284 S CA 1.267 59.456 58.200 -0.018 0.000 0.999 284 S CB -0.221 62.965 63.200 -0.024 0.000 0.844 284 S HN 0.349 nan 8.310 nan 0.000 0.459 285 Q N 0.566 120.406 119.800 0.066 0.000 2.084 285 Q HA -0.044 4.290 4.340 -0.010 0.000 0.202 285 Q C 2.202 178.249 176.000 0.079 0.000 0.978 285 Q CA 1.147 56.995 55.803 0.075 0.000 0.844 285 Q CB -0.394 28.490 28.738 0.244 0.000 0.898 285 Q HN 0.483 nan 8.270 nan 0.000 0.426 286 L N 0.367 121.707 121.223 0.194 0.000 2.093 286 L HA -0.215 4.120 4.340 -0.010 0.000 0.208 286 L C 2.430 179.431 176.870 0.218 0.000 1.085 286 L CA 1.152 56.170 54.840 0.296 0.000 0.755 286 L CB -0.403 41.882 42.059 0.375 0.000 0.904 286 L HN 0.276 nan 8.230 nan 0.000 0.435 287 Q N -0.220 119.652 119.800 0.120 0.000 2.124 287 Q HA -0.191 4.144 4.340 -0.010 0.000 0.202 287 Q C 2.471 178.447 176.000 -0.040 0.000 0.977 287 Q CA 1.886 57.731 55.803 0.069 0.000 0.850 287 Q CB -0.162 28.598 28.738 0.036 0.000 0.901 287 Q HN 0.629 nan 8.270 nan 0.000 0.429 288 S N -0.067 115.549 115.700 -0.140 0.000 2.383 288 S HA -0.175 4.289 4.470 -0.010 0.000 0.227 288 S C 1.679 176.037 174.600 -0.403 0.000 1.026 288 S CA 0.951 58.990 58.200 -0.268 0.000 0.981 288 S CB -0.325 62.666 63.200 -0.347 0.000 0.818 288 S HN 0.410 nan 8.310 nan 0.000 0.472 289 H N -0.025 118.785 119.070 -0.433 0.000 2.415 289 H HA 0.228 4.779 4.556 -0.010 0.000 0.297 289 H C 0.596 175.417 175.328 -0.846 0.000 1.048 289 H CA 1.097 56.643 56.048 -0.837 0.000 1.365 289 H CB -0.119 28.726 29.762 -1.528 0.000 1.421 289 H HN 0.577 nan 8.280 nan 0.000 0.533 290 F N -0.242 119.768 119.950 0.101 0.000 2.688 290 F HA 0.432 4.953 4.527 -0.009 0.000 0.310 290 F C 1.186 177.010 175.800 0.040 0.000 1.098 290 F CA 0.323 58.359 58.000 0.061 0.000 1.228 290 F CB 0.767 39.806 39.000 0.065 0.000 1.042 290 F HN 0.145 nan 8.300 nan 0.000 0.557 291 G N 0.644 109.509 108.800 0.109 0.000 2.662 291 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.686 291 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.686 291 G C 0.310 175.268 174.900 0.096 0.000 1.271 291 G CA -0.235 44.914 45.100 0.081 0.000 0.816 291 G HN 0.225 nan 8.290 nan 0.000 0.608 292 E N -0.022 120.217 120.200 0.065 0.000 2.031 292 E HA -0.146 4.198 4.350 -0.010 0.000 0.193 292 E C 2.430 179.090 176.600 0.100 0.000 0.994 292 E CA 1.717 58.158 56.400 0.067 0.000 0.800 292 E CB -0.063 29.663 29.700 0.043 0.000 0.752 292 E HN 0.538 nan 8.360 nan 0.000 0.447 293 K N 0.049 120.504 120.400 0.092 0.000 2.025 293 K HA -0.137 4.177 4.320 -0.010 0.000 0.207 293 K C 1.889 178.586 176.600 0.162 0.000 1.049 293 K CA 1.511 57.863 56.287 0.108 0.000 0.933 293 K CB 0.020 32.555 32.500 0.058 0.000 0.714 293 K HN 0.047 nan 8.250 nan 0.000 0.438 294 N N 0.380 119.167 118.700 0.144 0.000 2.120 294 N HA -0.106 4.628 4.740 -0.010 0.000 0.188 294 N C 1.829 177.519 175.510 0.300 0.000 1.024 294 N CA 1.411 54.574 53.050 0.189 0.000 0.852 294 N CB -0.678 37.900 38.487 0.151 0.000 1.003 294 N HN 0.407 nan 8.380 nan 0.000 0.424 295 G N 0.180 109.149 108.800 0.283 0.000 2.421 295 G HA2 -0.202 3.752 3.960 -0.010 0.000 0.216 295 G HA3 -0.202 3.752 3.960 -0.010 0.000 0.216 295 G C 1.807 176.873 174.900 0.277 0.000 1.171 295 G CA 0.974 46.255 45.100 0.301 0.000 0.775 295 G HN 0.281 nan 8.290 nan 0.000 0.543 296 S N -0.413 115.426 115.700 0.231 0.000 2.368 296 S HA -0.138 4.326 4.470 -0.010 0.000 0.225 296 S C 1.804 176.575 174.600 0.284 0.000 1.030 296 S CA 1.321 59.655 58.200 0.223 0.000 0.999 296 S CB -0.362 62.944 63.200 0.176 0.000 0.844 296 S HN 0.637 nan 8.310 nan 0.000 0.459 297 W N 2.170 123.538 121.300 0.112 0.000 2.355 297 W HA -0.070 4.584 4.660 -0.009 0.000 0.309 297 W C 1.693 178.262 176.519 0.084 0.000 1.206 297 W CA 1.114 58.507 57.345 0.081 0.000 1.284 297 W CB -0.471 29.016 29.460 0.045 0.000 1.145 297 W HN 0.199 nan 8.180 nan 0.000 0.502 298 L N -0.775 120.624 121.223 0.294 0.000 2.046 298 L HA -0.250 4.084 4.340 -0.010 0.000 0.208 298 L C 2.434 179.324 176.870 0.034 0.000 1.077 298 L CA 1.709 56.607 54.840 0.096 0.000 0.747 298 L CB -1.255 40.911 42.059 0.179 0.000 0.896 298 L HN 0.071 nan 8.230 nan 0.000 0.432 299 Y N 0.516 120.839 120.300 0.039 0.000 2.181 299 Y HA -0.288 4.256 4.550 -0.009 0.000 0.288 299 Y C 2.437 178.328 175.900 -0.014 0.000 1.146 299 Y CA 1.524 59.653 58.100 0.049 0.000 1.164 299 Y CB -0.136 38.378 38.460 0.089 0.000 0.982 299 Y HN 0.109 nan 8.280 nan 0.000 0.515 300 A N -0.432 122.413 122.820 0.042 0.000 1.929 300 A HA -0.136 4.178 4.320 -0.010 0.000 0.216 300 A C 2.181 179.614 177.584 -0.252 0.000 1.176 300 A CA 1.601 53.578 52.037 -0.100 0.000 0.628 300 A CB -0.729 18.222 19.000 -0.081 0.000 0.816 300 A HN 0.564 nan 8.150 nan 0.000 0.444 301 M N 0.573 119.921 119.600 -0.421 0.000 2.175 301 M HA -0.135 4.339 4.480 -0.010 0.000 0.264 301 M C 2.172 178.397 176.300 -0.125 0.000 1.063 301 M CA 1.922 56.935 55.300 -0.479 0.000 1.119 301 M CB -0.810 31.134 32.600 -1.093 0.000 1.377 301 M HN 0.683 nan 8.290 nan 0.000 0.415 302 C N -0.553 118.676 119.300 -0.118 0.000 2.449 302 C HA 0.054 4.508 4.460 -0.010 0.000 0.283 302 C C 2.088 177.150 174.990 0.120 0.000 1.453 302 C CA 0.297 59.356 59.018 0.069 0.000 1.779 302 C CB -1.793 25.943 27.740 -0.006 0.000 1.779 302 C HN 0.507 nan 8.230 nan 0.000 0.546 303 R N 0.732 121.201 120.500 -0.051 0.000 2.334 303 R HA 0.312 4.646 4.340 -0.010 0.000 0.216 303 R C 1.635 177.859 176.300 -0.127 0.000 0.905 303 R CA 0.582 56.620 56.100 -0.103 0.000 1.064 303 R CB 0.079 30.297 30.300 -0.138 0.000 1.046 303 R HN 0.666 nan 8.270 nan 0.000 0.508 304 G N 1.422 110.150 108.800 -0.120 0.000 2.132 304 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.234 304 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.234 304 G C 0.036 174.902 174.900 -0.055 0.000 0.989 304 G CA -0.250 44.750 45.100 -0.166 0.000 0.676 304 G HN 0.230 nan 8.290 nan 0.000 0.522 305 I N 0.315 120.821 120.570 -0.107 0.000 2.433 305 I HA 0.673 4.837 4.170 -0.010 0.000 0.292 305 I C -0.083 175.838 176.117 -0.328 0.000 1.001 305 I CA -0.693 60.508 61.300 -0.166 0.000 1.119 305 I CB 2.020 39.938 38.000 -0.137 0.000 1.289 305 I HN 0.112 nan 8.210 nan 0.000 0.438 306 E N 4.598 124.574 120.200 -0.374 0.000 2.352 306 E HA 0.333 4.678 4.350 -0.010 0.000 0.280 306 E C -1.022 175.386 176.600 -0.320 0.000 0.930 306 E CA -0.495 55.692 56.400 -0.355 0.000 0.765 306 E CB 1.550 31.170 29.700 -0.133 0.000 1.219 306 E HN 0.641 nan 8.360 nan 0.000 0.434 307 H N 1.318 120.437 119.070 0.081 0.000 2.784 307 H HA 0.124 4.674 4.556 -0.010 0.000 0.273 307 H C -0.570 174.801 175.328 0.071 0.000 1.112 307 H CA -0.281 55.809 56.048 0.069 0.000 1.162 307 H CB 0.389 30.190 29.762 0.064 0.000 1.586 307 H HN 0.422 nan 8.280 nan 0.000 0.548 308 D N 4.208 124.705 120.400 0.161 0.000 2.472 308 D HA 0.013 4.648 4.640 -0.010 0.000 0.248 308 D C -2.125 174.204 176.300 0.048 0.000 1.174 308 D CA -1.174 52.885 54.000 0.099 0.000 0.883 308 D CB 1.091 41.934 40.800 0.072 0.000 1.149 308 D HN 0.134 nan 8.370 nan 0.000 0.488 309 P HA 0.021 nan 4.420 nan 0.000 0.275 309 P C -0.509 176.788 177.300 -0.004 0.000 1.228 309 P CA -0.506 62.613 63.100 0.032 0.000 0.786 309 P CB 0.833 32.557 31.700 0.039 0.000 0.927 310 V N 3.976 123.896 119.914 0.010 0.000 2.403 310 V HA 0.012 4.126 4.120 -0.010 0.000 0.265 310 V C 0.976 177.092 176.094 0.038 0.000 1.034 310 V CA 0.270 62.582 62.300 0.019 0.000 1.036 310 V CB -0.864 31.000 31.823 0.068 0.000 1.032 310 V HN 0.490 nan 8.190 nan 0.000 0.478 311 K N 8.138 128.557 120.400 0.032 0.000 2.350 311 K HA 0.250 4.565 4.320 -0.010 0.000 0.279 311 K C -2.138 174.491 176.600 0.048 0.000 1.027 311 K CA -1.382 54.928 56.287 0.037 0.000 0.969 311 K CB 0.450 32.968 32.500 0.031 0.000 0.954 311 K HN 0.386 nan 8.250 nan 0.000 0.474 312 P HA 0.099 nan 4.420 nan 0.000 0.247 312 P C -1.114 176.208 177.300 0.036 0.000 1.756 312 P CA -0.063 63.062 63.100 0.043 0.000 1.117 312 P CB 0.202 31.925 31.700 0.037 0.000 1.869 313 R N 2.447 122.971 120.500 0.040 0.000 2.518 313 R HA 0.221 4.555 4.340 -0.010 0.000 0.296 313 R C 0.512 176.830 176.300 0.030 0.000 1.080 313 R CA -0.312 55.805 56.100 0.029 0.000 0.922 313 R CB 1.337 31.654 30.300 0.027 0.000 1.184 313 R HN 0.146 nan 8.270 nan 0.000 0.445 314 Q N 2.664 122.476 119.800 0.020 0.000 2.373 314 Q HA 0.240 4.574 4.340 -0.010 0.000 0.210 314 Q C 0.038 176.040 176.000 0.003 0.000 0.913 314 Q CA 0.485 56.300 55.803 0.019 0.000 0.911 314 Q CB 0.609 29.360 28.738 0.021 0.000 1.040 314 Q HN 0.494 nan 8.270 nan 0.000 0.521 315 L N 2.586 123.797 121.223 -0.019 0.000 2.325 315 L HA 0.386 4.721 4.340 -0.010 0.000 0.279 315 L C -2.172 174.659 176.870 -0.065 0.000 1.054 315 L CA -2.258 52.550 54.840 -0.054 0.000 0.804 315 L CB 0.879 42.880 42.059 -0.097 0.000 1.200 315 L HN -0.079 nan 8.230 nan 0.000 0.436 316 P HA 0.076 nan 4.420 nan 0.000 0.268 316 P C -0.370 176.865 177.300 -0.109 0.000 1.205 316 P CA -0.202 62.869 63.100 -0.048 0.000 0.771 316 P CB 0.877 32.568 31.700 -0.015 0.000 0.858 317 K N 0.176 120.562 120.400 -0.022 0.000 2.296 317 K HA 0.036 4.351 4.320 -0.010 0.000 0.200 317 K C 0.937 177.640 176.600 0.171 0.000 1.048 317 K CA 0.984 57.287 56.287 0.028 0.000 0.966 317 K CB 0.014 32.554 32.500 0.067 0.000 0.754 317 K HN 0.656 nan 8.250 nan 0.000 0.466 318 T N -2.022 112.632 114.554 0.168 0.000 2.896 318 T HA 0.596 4.940 4.350 -0.010 0.000 0.297 318 T C -0.559 174.288 174.700 0.244 0.000 1.108 318 T CA -0.920 61.356 62.100 0.294 0.000 1.004 318 T CB 1.834 70.804 68.868 0.170 0.000 1.159 318 T HN -0.098 nan 8.240 nan 0.000 0.499 319 I N 1.152 121.897 120.570 0.291 0.000 2.447 319 I HA 0.677 4.841 4.170 -0.010 0.000 0.287 319 I C 0.337 176.566 176.117 0.186 0.000 1.023 319 I CA -0.749 60.678 61.300 0.211 0.000 1.083 319 I CB 1.836 39.974 38.000 0.231 0.000 1.245 319 I HN 1.048 nan 8.210 nan 0.000 0.434 320 G N 4.364 113.290 108.800 0.211 0.000 2.672 320 G HA2 0.664 4.618 3.960 -0.010 0.000 0.292 320 G HA3 0.664 4.618 3.960 -0.010 0.000 0.292 320 G C -1.391 173.641 174.900 0.220 0.000 1.375 320 G CA -0.616 44.674 45.100 0.318 0.000 0.890 320 G HN 0.775 nan 8.290 nan 0.000 0.476 321 C N 0.285 119.716 119.300 0.218 0.000 2.482 321 C HA 0.959 5.413 4.460 -0.010 0.000 0.317 321 C C 0.038 174.976 174.990 -0.088 0.000 1.197 321 C CA -0.814 58.229 59.018 0.041 0.000 1.432 321 C CB 0.539 28.317 27.740 0.064 0.000 2.062 321 C HN 1.259 nan 8.230 nan 0.000 0.471 322 S N 1.753 117.280 115.700 -0.287 0.000 2.588 322 S HA 0.840 5.304 4.470 -0.010 0.000 0.275 322 S C -1.323 173.124 174.600 -0.255 0.000 1.130 322 S CA -0.621 57.350 58.200 -0.382 0.000 0.855 322 S CB 1.879 64.503 63.200 -0.960 0.000 1.116 322 S HN 1.139 nan 8.310 nan 0.000 0.472 323 K N 0.951 121.198 120.400 -0.255 0.000 2.553 323 K HA 0.461 4.776 4.320 -0.010 0.000 0.250 323 K C -1.616 174.566 176.600 -0.695 0.000 0.953 323 K CA -0.518 55.491 56.287 -0.463 0.000 0.800 323 K CB 1.152 33.313 32.500 -0.565 0.000 1.243 323 K HN 0.682 nan 8.250 nan 0.000 0.435 324 N N 2.388 120.679 118.700 -0.682 0.000 2.524 324 N HA 0.330 5.064 4.740 -0.010 0.000 0.283 324 N C -1.151 173.748 175.510 -1.018 0.000 1.142 324 N CA 0.000 52.689 53.050 -0.602 0.000 0.984 324 N CB 0.364 38.647 38.487 -0.339 0.000 1.155 324 N HN 0.388 nan 8.380 nan 0.000 0.467 325 F N 1.543 121.324 119.950 -0.281 0.000 2.622 325 F HA 0.314 4.836 4.527 -0.009 0.000 0.338 325 F C -1.977 173.686 175.800 -0.229 0.000 1.334 325 F CA -1.686 56.132 58.000 -0.303 0.000 1.179 325 F CB 1.140 39.947 39.000 -0.322 0.000 1.471 325 F HN 0.209 nan 8.300 nan 0.000 0.576 326 P HA 0.150 nan 4.420 nan 0.000 0.269 326 P C 0.894 178.098 177.300 -0.160 0.000 1.209 326 P CA 0.853 63.851 63.100 -0.170 0.000 0.776 326 P CB 1.282 32.821 31.700 -0.268 0.000 0.876 327 G N 2.842 111.571 108.800 -0.118 0.000 2.690 327 G HA2 -0.406 3.548 3.960 -0.010 0.000 0.334 327 G HA3 -0.406 3.548 3.960 -0.010 0.000 0.334 327 G C 1.176 176.041 174.900 -0.058 0.000 1.250 327 G CA 1.079 46.126 45.100 -0.088 0.000 0.994 327 G HN 0.642 nan 8.290 nan 0.000 0.549 328 K N 0.714 121.079 120.400 -0.059 0.000 2.283 328 K HA -0.004 4.311 4.320 -0.010 0.000 0.202 328 K C 2.701 179.287 176.600 -0.024 0.000 1.048 328 K CA 2.008 58.280 56.287 -0.026 0.000 0.948 328 K CB -0.307 32.188 32.500 -0.009 0.000 0.742 328 K HN 0.668 nan 8.250 nan 0.000 0.458 329 T N -1.913 112.615 114.554 -0.043 0.000 3.148 329 T HA 0.233 4.578 4.350 -0.010 0.000 0.253 329 T C 0.623 175.327 174.700 0.006 0.000 1.134 329 T CA 0.066 62.159 62.100 -0.012 0.000 1.051 329 T CB -0.068 68.787 68.868 -0.023 0.000 0.959 329 T HN 0.169 nan 8.240 nan 0.000 0.525 330 A N 2.032 124.850 122.820 -0.004 0.000 2.587 330 A HA 0.401 4.715 4.320 -0.010 0.000 0.235 330 A C 0.572 178.096 177.584 -0.100 0.000 1.044 330 A CA -0.255 51.770 52.037 -0.019 0.000 0.754 330 A CB -0.319 18.680 19.000 -0.001 0.000 0.968 330 A HN 0.660 nan 8.150 nan 0.000 0.509 331 L N 1.668 122.739 121.223 -0.254 0.000 2.462 331 L HA 0.295 4.629 4.340 -0.010 0.000 0.272 331 L C 1.144 177.946 176.870 -0.113 0.000 1.166 331 L CA 0.355 55.022 54.840 -0.287 0.000 0.880 331 L CB 0.744 42.483 42.059 -0.534 0.000 1.142 331 L HN 0.859 nan 8.230 nan 0.000 0.473 332 A N 1.980 124.788 122.820 -0.020 0.000 2.551 332 A HA 0.269 4.583 4.320 -0.010 0.000 0.252 332 A C 0.511 178.189 177.584 0.157 0.000 1.199 332 A CA 0.190 52.285 52.037 0.097 0.000 0.972 332 A CB 0.379 19.418 19.000 0.066 0.000 1.153 332 A HN 0.697 nan 8.150 nan 0.000 0.559 333 T N -4.041 110.583 114.554 0.117 0.000 2.900 333 T HA 0.474 4.819 4.350 -0.010 0.000 0.295 333 T C 0.650 175.461 174.700 0.185 0.000 1.044 333 T CA -0.438 61.757 62.100 0.158 0.000 0.995 333 T CB 1.883 70.798 68.868 0.077 0.000 1.072 333 T HN 0.194 nan 8.240 nan 0.000 0.473 334 R N 0.646 121.311 120.500 0.274 0.000 2.094 334 R HA -0.140 4.194 4.340 -0.010 0.000 0.239 334 R C 1.844 178.184 176.300 0.067 0.000 1.137 334 R CA 1.930 58.215 56.100 0.307 0.000 0.943 334 R CB -0.284 30.197 30.300 0.303 0.000 0.850 334 R HN 0.765 nan 8.270 nan 0.000 0.433 335 E N 0.654 120.873 120.200 0.031 0.000 2.097 335 E HA -0.257 4.087 4.350 -0.010 0.000 0.196 335 E C 2.042 178.647 176.600 0.008 0.000 1.000 335 E CA 1.336 57.727 56.400 -0.015 0.000 0.804 335 E CB -0.236 29.455 29.700 -0.016 0.000 0.740 335 E HN 0.545 nan 8.360 nan 0.000 0.454 336 Q N 0.251 120.062 119.800 0.018 0.000 2.061 336 Q HA -0.138 4.197 4.340 -0.010 0.000 0.204 336 Q C 2.411 178.486 176.000 0.124 0.000 0.984 336 Q CA 1.520 57.366 55.803 0.071 0.000 0.846 336 Q CB -0.042 28.718 28.738 0.037 0.000 0.902 336 Q HN 0.129 nan 8.270 nan 0.000 0.421 337 V N 1.068 120.957 119.914 -0.042 0.000 2.287 337 V HA -0.310 3.805 4.120 -0.010 0.000 0.248 337 V C 2.182 178.266 176.094 -0.017 0.000 1.053 337 V CA 1.998 64.218 62.300 -0.132 0.000 1.027 337 V CB -0.605 30.972 31.823 -0.411 0.000 0.646 337 V HN 0.416 nan 8.190 nan 0.000 0.447 338 Q N -1.750 117.992 119.800 -0.097 0.000 2.124 338 Q HA -0.270 4.064 4.340 -0.010 0.000 0.202 338 Q C 2.066 178.057 176.000 -0.015 0.000 0.977 338 Q CA 2.159 57.873 55.803 -0.150 0.000 0.850 338 Q CB -0.269 28.275 28.738 -0.324 0.000 0.901 338 Q HN 0.799 nan 8.270 nan 0.000 0.429 339 W N 0.041 121.248 121.300 -0.155 0.000 2.379 339 W HA -0.178 4.476 4.660 -0.009 0.000 0.307 339 W C 1.285 177.665 176.519 -0.232 0.000 1.200 339 W CA 1.179 58.387 57.345 -0.227 0.000 1.297 339 W CB -0.415 28.845 29.460 -0.332 0.000 1.140 339 W HN 0.131 nan 8.180 nan 0.000 0.507 340 W N 0.116 121.483 121.300 0.112 0.000 2.388 340 W HA -0.120 4.535 4.660 -0.010 0.000 0.294 340 W C 2.284 178.755 176.519 -0.080 0.000 1.212 340 W CA 1.045 58.396 57.345 0.010 0.000 1.271 340 W CB -0.798 28.727 29.460 0.109 0.000 1.126 340 W HN -0.201 nan 8.180 nan 0.000 0.535 341 L N -0.417 120.892 121.223 0.144 0.000 2.083 341 L HA -0.240 4.094 4.340 -0.010 0.000 0.209 341 L C 2.398 179.246 176.870 -0.037 0.000 1.083 341 L CA 0.871 55.756 54.840 0.075 0.000 0.752 341 L CB -1.007 41.101 42.059 0.082 0.000 0.899 341 L HN 0.059 nan 8.230 nan 0.000 0.433 342 L N -0.626 120.502 121.223 -0.159 0.000 2.083 342 L HA -0.201 4.134 4.340 -0.010 0.000 0.209 342 L C 2.623 179.290 176.870 -0.340 0.000 1.083 342 L CA 1.672 56.349 54.840 -0.272 0.000 0.752 342 L CB -0.585 41.257 42.059 -0.361 0.000 0.899 342 L HN 0.217 nan 8.230 nan 0.000 0.433 343 Q N -0.209 119.318 119.800 -0.455 0.000 2.050 343 Q HA -0.152 4.183 4.340 -0.010 0.000 0.202 343 Q C 2.378 178.297 176.000 -0.135 0.000 0.980 343 Q CA 1.961 57.523 55.803 -0.401 0.000 0.840 343 Q CB -0.684 27.734 28.738 -0.533 0.000 0.898 343 Q HN 0.539 nan 8.270 nan 0.000 0.424 344 L N 0.127 121.340 121.223 -0.017 0.000 2.046 344 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 344 L C 2.406 179.272 176.870 -0.007 0.000 1.077 344 L CA 1.159 56.023 54.840 0.038 0.000 0.747 344 L CB -0.690 41.433 42.059 0.107 0.000 0.896 344 L HN 0.140 nan 8.230 nan 0.000 0.432 345 A N -0.589 122.207 122.820 -0.040 0.000 1.933 345 A HA -0.233 4.082 4.320 -0.010 0.000 0.218 345 A C 2.220 179.753 177.584 -0.085 0.000 1.175 345 A CA 1.440 53.445 52.037 -0.053 0.000 0.628 345 A CB -0.387 18.574 19.000 -0.064 0.000 0.814 345 A HN 0.483 nan 8.150 nan 0.000 0.444 346 Q N -0.954 118.772 119.800 -0.124 0.000 2.079 346 Q HA -0.190 4.145 4.340 -0.010 0.000 0.200 346 Q C 2.135 178.090 176.000 -0.076 0.000 0.974 346 Q CA 1.486 57.217 55.803 -0.121 0.000 0.840 346 Q CB -0.149 28.491 28.738 -0.162 0.000 0.898 346 Q HN 0.860 nan 8.270 nan 0.000 0.430 347 E N 0.599 120.763 120.200 -0.060 0.000 2.051 347 E HA -0.221 4.123 4.350 -0.010 0.000 0.192 347 E C 1.978 178.559 176.600 -0.031 0.000 0.991 347 E CA 0.705 57.085 56.400 -0.033 0.000 0.799 347 E CB 0.016 29.710 29.700 -0.010 0.000 0.748 347 E HN 0.170 nan 8.360 nan 0.000 0.449 348 L N 1.870 123.074 121.223 -0.032 0.000 2.012 348 L HA -0.213 4.121 4.340 -0.010 0.000 0.210 348 L C 2.303 179.111 176.870 -0.103 0.000 1.073 348 L CA 2.205 57.019 54.840 -0.043 0.000 0.748 348 L CB -0.630 41.410 42.059 -0.030 0.000 0.891 348 L HN 0.240 nan 8.230 nan 0.000 0.431 349 E N -0.618 119.519 120.200 -0.104 0.000 2.085 349 E HA -0.288 4.056 4.350 -0.010 0.000 0.194 349 E C 2.013 178.560 176.600 -0.087 0.000 0.994 349 E CA 1.721 58.047 56.400 -0.124 0.000 0.801 349 E CB -0.122 29.542 29.700 -0.059 0.000 0.743 349 E HN 0.661 nan 8.360 nan 0.000 0.453 350 E N -0.042 120.128 120.200 -0.048 0.000 2.038 350 E HA -0.201 4.143 4.350 -0.010 0.000 0.195 350 E C 2.341 178.931 176.600 -0.016 0.000 1.000 350 E CA 1.200 57.588 56.400 -0.020 0.000 0.803 350 E CB -0.009 29.681 29.700 -0.017 0.000 0.750 350 E HN 0.200 nan 8.360 nan 0.000 0.448 351 R N 0.231 120.715 120.500 -0.027 0.000 2.092 351 R HA -0.085 4.249 4.340 -0.010 0.000 0.231 351 R C 2.471 178.767 176.300 -0.007 0.000 1.119 351 R CA 0.834 56.931 56.100 -0.006 0.000 0.970 351 R CB -0.204 30.099 30.300 0.006 0.000 0.864 351 R HN 0.182 nan 8.270 nan 0.000 0.440 352 L N -0.250 120.915 121.223 -0.096 0.000 2.056 352 L HA -0.146 4.189 4.340 -0.010 0.000 0.207 352 L C 2.238 179.121 176.870 0.022 0.000 1.078 352 L CA 1.314 56.046 54.840 -0.179 0.000 0.749 352 L CB -0.527 41.062 42.059 -0.784 0.000 0.901 352 L HN 0.221 nan 8.230 nan 0.000 0.433 353 T N -0.641 113.939 114.554 0.044 0.000 2.746 353 T HA -0.238 4.106 4.350 -0.010 0.000 0.267 353 T C 1.913 176.704 174.700 0.152 0.000 1.039 353 T CA 1.387 63.613 62.100 0.210 0.000 1.142 353 T CB -0.089 68.872 68.868 0.155 0.000 0.866 353 T HN 0.238 nan 8.240 nan 0.000 0.444 354 K N 0.856 121.310 120.400 0.090 0.000 2.057 354 K HA -0.186 4.129 4.320 -0.010 0.000 0.207 354 K C 2.105 178.757 176.600 0.087 0.000 1.049 354 K CA 1.897 58.228 56.287 0.072 0.000 0.931 354 K CB -0.245 32.281 32.500 0.044 0.000 0.714 354 K HN 0.269 nan 8.250 nan 0.000 0.440 355 D N 0.136 120.598 120.400 0.104 0.000 2.123 355 D HA -0.195 4.439 4.640 -0.010 0.000 0.196 355 D C 2.114 178.503 176.300 0.148 0.000 0.992 355 D CA 1.250 55.316 54.000 0.110 0.000 0.833 355 D CB 0.070 40.953 40.800 0.138 0.000 0.954 355 D HN 0.156 nan 8.370 nan 0.000 0.455 356 R N -0.222 120.413 120.500 0.226 0.000 2.081 356 R HA -0.128 4.207 4.340 -0.010 0.000 0.235 356 R C 1.820 178.191 176.300 0.119 0.000 1.131 356 R CA 1.479 57.704 56.100 0.209 0.000 0.960 356 R CB -0.085 30.370 30.300 0.258 0.000 0.856 356 R HN 0.217 nan 8.270 nan 0.000 0.436 357 N N 0.722 119.484 118.700 0.103 0.000 2.142 357 N HA -0.130 4.605 4.740 -0.010 0.000 0.186 357 N C 1.133 176.675 175.510 0.053 0.000 1.023 357 N CA 1.400 54.490 53.050 0.067 0.000 0.852 357 N CB -0.309 38.213 38.487 0.059 0.000 0.998 357 N HN 0.261 nan 8.380 nan 0.000 0.424 358 D N 0.484 120.916 120.400 0.053 0.000 2.123 358 D HA -0.005 4.629 4.640 -0.010 0.000 0.200 358 D C 0.731 177.050 176.300 0.032 0.000 0.976 358 D CA 0.927 54.949 54.000 0.037 0.000 0.831 358 D CB -0.124 40.695 40.800 0.032 0.000 0.974 358 D HN 0.231 nan 8.370 nan 0.000 0.469 359 N N 0.675 119.398 118.700 0.039 0.000 2.177 359 N HA -0.013 4.721 4.740 -0.010 0.000 0.218 359 N C -0.742 174.792 175.510 0.039 0.000 1.182 359 N CA 0.010 53.074 53.050 0.024 0.000 0.882 359 N CB 1.008 39.490 38.487 -0.009 0.000 1.052 359 N HN -0.019 nan 8.380 nan 0.000 0.519 360 D N 1.351 121.784 120.400 0.055 0.000 2.699 360 D HA -0.186 4.448 4.640 -0.010 0.000 0.239 360 D C 0.036 176.383 176.300 0.078 0.000 1.136 360 D CA 0.884 54.917 54.000 0.056 0.000 0.668 360 D CB -0.856 39.967 40.800 0.039 0.000 1.060 360 D HN 0.617 nan 8.370 nan 0.000 0.429 361 R N -2.334 118.240 120.500 0.124 0.000 2.710 361 R HA 0.719 5.053 4.340 -0.010 0.000 0.270 361 R C -0.967 175.510 176.300 0.294 0.000 1.021 361 R CA -1.082 55.136 56.100 0.198 0.000 0.889 361 R CB 1.703 32.133 30.300 0.217 0.000 1.243 361 R HN -0.039 nan 8.270 nan 0.000 0.464 362 V N -1.594 118.493 119.914 0.289 0.000 2.709 362 V HA 0.885 5.000 4.120 -0.010 0.000 0.308 362 V C 0.081 176.195 176.094 0.034 0.000 1.062 362 V CA -0.860 61.569 62.300 0.215 0.000 0.901 362 V CB 1.510 33.313 31.823 -0.033 0.000 1.003 362 V HN 1.073 nan 8.190 nan 0.000 0.425 363 A N 2.771 125.468 122.820 -0.205 0.000 2.371 363 A HA 0.661 4.976 4.320 -0.010 0.000 0.257 363 A C 1.059 178.501 177.584 -0.236 0.000 1.089 363 A CA 0.342 51.936 52.037 -0.740 0.000 0.794 363 A CB 0.700 19.172 19.000 -0.880 0.000 1.029 363 A HN 1.778 nan 8.150 nan 0.000 0.488 364 T N -1.422 113.000 114.554 -0.219 0.000 3.043 364 T HA 0.293 4.637 4.350 -0.010 0.000 0.272 364 T C 0.250 174.909 174.700 -0.069 0.000 0.990 364 T CA 0.197 62.243 62.100 -0.091 0.000 0.897 364 T CB -0.136 68.697 68.868 -0.058 0.000 1.111 364 T HN 0.738 nan 8.240 nan 0.000 0.529 365 Q N 0.586 120.326 119.800 -0.100 0.000 2.372 365 Q HA 0.659 4.993 4.340 -0.010 0.000 0.273 365 Q C -2.202 173.758 176.000 -0.066 0.000 1.078 365 Q CA -1.169 54.596 55.803 -0.062 0.000 0.806 365 Q CB 2.257 30.963 28.738 -0.053 0.000 1.332 365 Q HN 0.276 nan 8.270 nan 0.000 0.435 366 L N 3.956 125.157 121.223 -0.037 0.000 2.305 366 L HA 0.546 4.880 4.340 -0.010 0.000 0.284 366 L C -1.618 175.230 176.870 -0.035 0.000 1.013 366 L CA -0.475 54.347 54.840 -0.031 0.000 0.819 366 L CB 1.795 43.852 42.059 -0.004 0.000 1.227 366 L HN 0.486 nan 8.230 nan 0.000 0.417 367 V N 5.766 125.644 119.914 -0.059 0.000 2.398 367 V HA 0.526 4.640 4.120 -0.010 0.000 0.286 367 V C -0.363 175.680 176.094 -0.084 0.000 1.026 367 V CA -0.718 61.533 62.300 -0.081 0.000 0.868 367 V CB 1.697 33.441 31.823 -0.132 0.000 0.982 367 V HN 0.564 nan 8.190 nan 0.000 0.443 368 V N 4.635 124.519 119.914 -0.049 0.000 2.459 368 V HA 0.778 4.893 4.120 -0.010 0.000 0.295 368 V C -0.132 175.950 176.094 -0.021 0.000 1.029 368 V CA 0.174 62.465 62.300 -0.015 0.000 0.874 368 V CB 2.063 33.901 31.823 0.027 0.000 0.985 368 V HN 0.944 nan 8.190 nan 0.000 0.438 369 S N 6.980 122.681 115.700 0.002 0.000 2.513 369 S HA 0.806 5.270 4.470 -0.010 0.000 0.299 369 S C -0.778 173.888 174.600 0.109 0.000 1.087 369 S CA -0.714 57.503 58.200 0.029 0.000 1.012 369 S CB 1.351 64.532 63.200 -0.031 0.000 1.044 369 S HN 1.003 nan 8.310 nan 0.000 0.485 370 I N 1.144 121.769 120.570 0.092 0.000 2.865 370 I HA 0.698 4.862 4.170 -0.010 0.000 0.302 370 I C -0.935 175.237 176.117 0.091 0.000 1.140 370 I CA -1.158 60.201 61.300 0.099 0.000 1.021 370 I CB 2.210 40.262 38.000 0.087 0.000 1.233 370 I HN 0.644 nan 8.210 nan 0.000 0.427 371 R N 3.948 124.501 120.500 0.088 0.000 2.494 371 R HA 0.709 5.043 4.340 -0.010 0.000 0.305 371 R C -1.047 175.297 176.300 0.073 0.000 0.959 371 R CA -0.645 55.498 56.100 0.073 0.000 0.864 371 R CB 2.091 32.427 30.300 0.061 0.000 1.159 371 R HN 0.743 nan 8.270 nan 0.000 0.446 372 V N 1.307 121.265 119.914 0.073 0.000 2.716 372 V HA 0.391 4.505 4.120 -0.010 0.000 0.304 372 V C -0.018 176.111 176.094 0.059 0.000 1.053 372 V CA -0.916 61.434 62.300 0.083 0.000 0.984 372 V CB 1.593 33.475 31.823 0.098 0.000 1.021 372 V HN 0.870 nan 8.190 nan 0.000 0.467 373 Q N 1.730 121.566 119.800 0.059 0.000 2.304 373 Q HA 0.363 4.698 4.340 -0.010 0.000 0.301 373 Q C 1.276 177.296 176.000 0.033 0.000 1.063 373 Q CA 1.492 57.319 55.803 0.040 0.000 0.947 373 Q CB 0.313 29.076 28.738 0.041 0.000 1.201 373 Q HN 1.848 nan 8.270 nan 0.000 0.389 374 G N 3.230 112.044 108.800 0.023 0.000 2.195 374 G HA2 -0.244 3.711 3.960 -0.010 0.000 0.246 374 G HA3 -0.244 3.711 3.960 -0.010 0.000 0.246 374 G C -0.279 174.633 174.900 0.019 0.000 0.984 374 G CA 0.135 45.247 45.100 0.019 0.000 0.633 374 G HN 0.710 nan 8.290 nan 0.000 0.525 375 D N 0.357 120.771 120.400 0.023 0.000 2.274 375 D HA 0.469 5.103 4.640 -0.010 0.000 0.239 375 D C 1.311 177.621 176.300 0.017 0.000 1.104 375 D CA -0.455 53.558 54.000 0.021 0.000 0.840 375 D CB 0.918 41.736 40.800 0.029 0.000 1.100 375 D HN 0.207 nan 8.370 nan 0.000 0.477 376 K N 2.313 122.720 120.400 0.012 0.000 2.296 376 K HA 0.050 4.365 4.320 -0.010 0.000 0.200 376 K C 0.582 177.187 176.600 0.009 0.000 1.048 376 K CA 0.277 56.569 56.287 0.008 0.000 0.966 376 K CB 0.355 32.858 32.500 0.005 0.000 0.754 376 K HN 0.319 nan 8.250 nan 0.000 0.466 377 R N 1.178 121.686 120.500 0.014 0.000 2.734 377 R HA 0.006 4.340 4.340 -0.010 0.000 0.266 377 R C 1.558 177.873 176.300 0.024 0.000 1.044 377 R CA -0.292 55.818 56.100 0.017 0.000 1.128 377 R CB 0.408 30.720 30.300 0.019 0.000 1.010 377 R HN 0.079 nan 8.270 nan 0.000 0.461 378 L N 0.509 121.749 121.223 0.029 0.000 1.990 378 L HA -0.172 4.163 4.340 -0.010 0.000 0.213 378 L C 1.126 178.037 176.870 0.068 0.000 1.072 378 L CA 1.561 56.429 54.840 0.047 0.000 0.755 378 L CB -0.256 41.840 42.059 0.060 0.000 0.889 378 L HN 0.557 nan 8.230 nan 0.000 0.432 379 S N -1.817 113.919 115.700 0.060 0.000 2.519 379 S HA 0.269 4.733 4.470 -0.010 0.000 0.309 379 S C 0.712 175.338 174.600 0.043 0.000 1.100 379 S CA -0.634 57.603 58.200 0.062 0.000 1.059 379 S CB 1.918 65.148 63.200 0.050 0.000 1.008 379 S HN 0.091 nan 8.310 nan 0.000 0.478 380 S N 3.406 119.135 115.700 0.049 0.000 2.425 380 S HA 0.264 4.728 4.470 -0.010 0.000 0.225 380 S C 0.041 174.662 174.600 0.036 0.000 1.024 380 S CA 0.328 58.553 58.200 0.042 0.000 0.951 380 S CB -0.279 62.953 63.200 0.054 0.000 0.796 380 S HN 0.697 nan 8.310 nan 0.000 0.498 381 L N 0.417 121.663 121.223 0.038 0.000 2.545 381 L HA 0.522 4.856 4.340 -0.010 0.000 0.258 381 L C -1.587 175.292 176.870 0.016 0.000 0.942 381 L CA -0.407 54.449 54.840 0.027 0.000 0.855 381 L CB 1.767 43.848 42.059 0.037 0.000 1.374 381 L HN -0.172 nan 8.230 nan 0.000 0.411 382 R N 3.419 123.918 120.500 -0.002 0.000 2.621 382 R HA 0.771 5.105 4.340 -0.010 0.000 0.292 382 R C -1.193 175.096 176.300 -0.019 0.000 0.969 382 R CA -0.975 55.113 56.100 -0.021 0.000 0.887 382 R CB 1.956 32.230 30.300 -0.044 0.000 1.180 382 R HN 0.473 nan 8.270 nan 0.000 0.450 383 R N 1.007 121.495 120.500 -0.021 0.000 2.808 383 R HA 0.579 4.914 4.340 -0.010 0.000 0.272 383 R C -0.929 175.358 176.300 -0.022 0.000 0.995 383 R CA -0.701 55.389 56.100 -0.017 0.000 0.917 383 R CB 1.819 32.114 30.300 -0.009 0.000 1.217 383 R HN 0.911 nan 8.270 nan 0.000 0.471 384 C N -1.094 118.196 119.300 -0.017 0.000 3.090 384 C HA 0.915 5.369 4.460 -0.010 0.000 0.305 384 C C 0.095 175.081 174.990 -0.007 0.000 1.292 384 C CA -0.967 58.041 59.018 -0.018 0.000 1.482 384 C CB 0.959 28.684 27.740 -0.025 0.000 1.897 384 C HN 1.050 nan 8.230 nan 0.000 0.469 385 C N 0.650 119.949 119.300 -0.002 0.000 3.332 385 C HA 0.936 5.390 4.460 -0.010 0.000 0.329 385 C C 0.257 175.251 174.990 0.007 0.000 1.434 385 C CA 0.018 59.041 59.018 0.008 0.000 1.314 385 C CB 0.895 28.648 27.740 0.023 0.000 1.664 385 C HN 2.049 nan 8.230 nan 0.000 0.457 386 A N 0.782 123.610 122.820 0.013 0.000 2.440 386 A HA 0.523 4.837 4.320 -0.010 0.000 0.251 386 A C -0.362 177.233 177.584 0.019 0.000 1.089 386 A CA -0.222 51.821 52.037 0.009 0.000 0.779 386 A CB -0.004 19.003 19.000 0.012 0.000 1.022 386 A HN 1.183 nan 8.150 nan 0.000 0.492 387 L N 4.014 125.245 121.223 0.012 0.000 2.288 387 L HA 0.268 4.602 4.340 -0.010 0.000 0.283 387 L C 1.174 178.071 176.870 0.045 0.000 1.072 387 L CA 0.022 54.885 54.840 0.038 0.000 0.862 387 L CB 0.713 42.788 42.059 0.027 0.000 1.245 387 L HN 1.013 nan 8.230 nan 0.000 0.432 388 T N 0.124 114.705 114.554 0.045 0.000 2.990 388 T HA 0.283 4.627 4.350 -0.010 0.000 0.250 388 T C 0.801 175.510 174.700 0.014 0.000 1.041 388 T CA -0.184 61.926 62.100 0.017 0.000 1.010 388 T CB 0.258 69.133 68.868 0.012 0.000 1.003 388 T HN 0.377 nan 8.240 nan 0.000 0.499 389 R N 0.122 120.665 120.500 0.071 0.000 2.604 389 R HA 0.294 4.628 4.340 -0.010 0.000 0.281 389 R C -1.338 175.114 176.300 0.253 0.000 1.020 389 R CA -0.684 55.468 56.100 0.086 0.000 0.899 389 R CB 1.726 32.064 30.300 0.063 0.000 1.205 389 R HN 0.337 nan 8.270 nan 0.000 0.450 390 Y N 1.618 121.925 120.300 0.012 0.000 2.724 390 Y HA 0.007 4.552 4.550 -0.010 0.000 0.354 390 Y C 0.387 176.301 175.900 0.022 0.000 1.270 390 Y CA -0.331 57.778 58.100 0.016 0.000 1.902 390 Y CB 0.206 38.679 38.460 0.021 0.000 1.981 390 Y HN 0.355 nan 8.280 nan 0.000 0.428 391 D N 1.017 121.517 120.400 0.167 0.000 2.549 391 D HA 0.309 4.943 4.640 -0.010 0.000 0.251 391 D C 0.441 176.786 176.300 0.075 0.000 1.153 391 D CA -0.263 53.806 54.000 0.114 0.000 0.861 391 D CB 1.852 42.718 40.800 0.109 0.000 1.207 391 D HN 0.399 nan 8.370 nan 0.000 0.543 392 A N 3.689 126.524 122.820 0.025 0.000 1.933 392 A HA -0.189 4.125 4.320 -0.010 0.000 0.218 392 A C 1.564 179.097 177.584 -0.086 0.000 1.175 392 A CA 1.477 53.473 52.037 -0.068 0.000 0.628 392 A CB -0.710 18.195 19.000 -0.159 0.000 0.814 392 A HN 0.779 nan 8.150 nan 0.000 0.444 393 H N -0.586 118.492 119.070 0.013 0.000 2.353 393 H HA -0.080 4.471 4.556 -0.009 0.000 0.300 393 H C 2.101 177.462 175.328 0.054 0.000 1.090 393 H CA 1.859 57.920 56.048 0.021 0.000 1.327 393 H CB 0.017 29.781 29.762 0.003 0.000 1.383 393 H HN 0.542 nan 8.280 nan 0.000 0.508 394 K N 0.512 121.008 120.400 0.160 0.000 2.057 394 K HA -0.144 4.170 4.320 -0.010 0.000 0.207 394 K C 1.967 178.653 176.600 0.144 0.000 1.049 394 K CA 1.415 57.778 56.287 0.125 0.000 0.931 394 K CB 0.001 32.554 32.500 0.088 0.000 0.714 394 K HN 0.227 nan 8.250 nan 0.000 0.440 395 M N 0.785 120.446 119.600 0.101 0.000 2.086 395 M HA -0.155 4.319 4.480 -0.010 0.000 0.261 395 M C 2.404 178.761 176.300 0.095 0.000 1.067 395 M CA 2.030 57.379 55.300 0.082 0.000 1.116 395 M CB -0.310 32.314 32.600 0.040 0.000 1.348 395 M HN 0.283 nan 8.290 nan 0.000 0.407 396 S N -0.800 114.946 115.700 0.078 0.000 2.383 396 S HA -0.202 4.262 4.470 -0.010 0.000 0.227 396 S C 1.906 176.600 174.600 0.157 0.000 1.026 396 S CA 1.177 59.426 58.200 0.081 0.000 0.981 396 S CB -0.900 62.302 63.200 0.004 0.000 0.818 396 S HN 0.526 nan 8.310 nan 0.000 0.472 397 H N 1.935 121.064 119.070 0.098 0.000 2.357 397 H HA -0.061 4.489 4.556 -0.010 0.000 0.301 397 H C 1.214 176.644 175.328 0.169 0.000 1.082 397 H CA 1.925 58.058 56.048 0.141 0.000 1.342 397 H CB -0.458 29.373 29.762 0.114 0.000 1.389 397 H HN 0.346 nan 8.280 nan 0.000 0.511 398 D N 0.582 121.137 120.400 0.258 0.000 2.144 398 D HA -0.076 4.559 4.640 -0.010 0.000 0.199 398 D C 2.255 178.612 176.300 0.095 0.000 0.984 398 D CA 1.228 55.328 54.000 0.168 0.000 0.834 398 D CB -0.452 40.437 40.800 0.148 0.000 0.955 398 D HN 0.470 nan 8.370 nan 0.000 0.465 399 A N 0.100 122.984 122.820 0.107 0.000 1.933 399 A HA -0.149 4.166 4.320 -0.010 0.000 0.218 399 A C 2.106 179.752 177.584 0.103 0.000 1.175 399 A CA 0.881 52.972 52.037 0.090 0.000 0.628 399 A CB -0.967 18.092 19.000 0.097 0.000 0.814 399 A HN 0.279 nan 8.150 nan 0.000 0.444 400 F N 0.990 120.931 119.950 -0.015 0.000 2.186 400 F HA -0.126 4.395 4.527 -0.010 0.000 0.299 400 F C 2.486 178.281 175.800 -0.009 0.000 1.090 400 F CA 2.043 60.038 58.000 -0.008 0.000 1.307 400 F CB -0.306 38.668 39.000 -0.043 0.000 1.019 400 F HN 0.198 nan 8.300 nan 0.000 0.489 401 T N -0.267 114.256 114.554 -0.051 0.000 2.720 401 T HA -0.195 4.149 4.350 -0.010 0.000 0.268 401 T C 2.051 176.681 174.700 -0.116 0.000 1.037 401 T CA 1.632 63.667 62.100 -0.107 0.000 1.144 401 T CB -0.553 68.293 68.868 -0.036 0.000 0.864 401 T HN 0.126 nan 8.240 nan 0.000 0.444 402 V N 1.525 121.399 119.914 -0.067 0.000 2.719 402 V HA 0.039 4.154 4.120 -0.010 0.000 0.252 402 V C 1.949 178.004 176.094 -0.064 0.000 1.065 402 V CA 1.312 63.584 62.300 -0.047 0.000 1.086 402 V CB -0.379 31.438 31.823 -0.011 0.000 0.700 402 V HN 0.656 nan 8.190 nan 0.000 0.467 403 I N -2.326 118.186 120.570 -0.096 0.000 4.154 403 I HA 0.182 4.346 4.170 -0.010 0.000 0.334 403 I C 1.941 178.020 176.117 -0.064 0.000 1.371 403 I CA 0.132 61.411 61.300 -0.035 0.000 1.110 403 I CB -0.254 37.775 38.000 0.049 0.000 1.085 403 I HN 0.170 nan 8.210 nan 0.000 0.398 404 K N 2.176 122.376 120.400 -0.333 0.000 2.280 404 K HA -0.148 4.166 4.320 -0.010 0.000 0.202 404 K C 1.501 177.912 176.600 -0.315 0.000 1.047 404 K CA 1.690 57.689 56.287 -0.480 0.000 0.942 404 K CB -0.653 31.333 32.500 -0.856 0.000 0.739 404 K HN 0.540 nan 8.250 nan 0.000 0.457 405 N N 1.211 119.785 118.700 -0.212 0.000 2.550 405 N HA -0.111 4.623 4.740 -0.010 0.000 0.186 405 N C 0.984 176.381 175.510 -0.187 0.000 1.110 405 N CA 0.817 53.761 53.050 -0.176 0.000 0.912 405 N CB -0.514 37.906 38.487 -0.112 0.000 0.968 405 N HN 0.244 nan 8.380 nan 0.000 0.448 406 C N 0.378 119.574 119.300 -0.174 0.000 2.481 406 C HA 0.103 4.558 4.460 -0.010 0.000 0.275 406 C C 1.107 175.905 174.990 -0.321 0.000 1.419 406 C CA -0.449 58.494 59.018 -0.126 0.000 1.773 406 C CB -1.914 25.870 27.740 0.075 0.000 1.862 406 C HN 0.439 nan 8.230 nan 0.000 0.530 407 N N 1.150 119.430 118.700 -0.700 0.000 2.431 407 N HA 0.010 4.744 4.740 -0.010 0.000 0.265 407 N C 1.203 176.409 175.510 -0.508 0.000 1.184 407 N CA 0.577 53.012 53.050 -1.025 0.000 0.943 407 N CB 1.061 38.638 38.487 -1.516 0.000 1.080 407 N HN 0.517 nan 8.380 nan 0.000 0.477 408 T N 0.209 114.542 114.554 -0.368 0.000 2.770 408 T HA 0.058 4.402 4.350 -0.010 0.000 0.263 408 T C 0.717 175.309 174.700 -0.180 0.000 1.039 408 T CA 0.386 62.360 62.100 -0.210 0.000 1.142 408 T CB -0.099 68.688 68.868 -0.136 0.000 0.868 408 T HN 0.362 nan 8.240 nan 0.000 0.435 409 S N -1.347 114.244 115.700 -0.183 0.000 2.567 409 S HA 0.633 5.097 4.470 -0.010 0.000 0.270 409 S C -0.922 173.624 174.600 -0.091 0.000 1.152 409 S CA -0.306 57.824 58.200 -0.118 0.000 0.835 409 S CB 1.385 64.541 63.200 -0.072 0.000 1.115 409 S HN 0.950 nan 8.310 nan 0.000 0.459 414 E N 0.913 121.169 120.200 0.093 0.000 2.349 414 E HA 0.287 4.631 4.350 -0.010 0.000 0.262 414 E C -0.920 175.786 176.600 0.177 0.000 1.088 414 E CA -0.371 56.100 56.400 0.118 0.000 0.899 414 E CB 0.673 30.411 29.700 0.064 0.000 1.044 414 E HN 0.385 nan 8.360 nan 0.000 0.420 415 W N 2.388 123.706 121.300 0.030 0.000 2.554 415 W HA 0.311 4.966 4.660 -0.009 0.000 0.324 415 W C -1.098 175.431 176.519 0.017 0.000 1.018 415 W CA -0.577 56.790 57.345 0.036 0.000 1.243 415 W CB 1.084 30.576 29.460 0.053 0.000 1.345 415 W HN 0.415 nan 8.180 nan 0.000 0.441 416 S N 6.281 121.913 115.700 -0.112 0.000 2.546 416 S HA 0.680 5.144 4.470 -0.010 0.000 0.274 416 S C -2.962 171.577 174.600 -0.101 0.000 1.121 416 S CA -1.445 56.769 58.200 0.023 0.000 0.887 416 S CB 2.806 66.010 63.200 0.007 0.000 1.094 416 S HN 0.291 nan 8.310 nan 0.000 0.474 417 P HA 0.381 nan 4.420 nan 0.000 0.275 417 P C -2.799 174.659 177.300 0.263 0.000 1.228 417 P CA -1.373 61.798 63.100 0.119 0.000 0.786 417 P CB -0.908 30.841 31.700 0.082 0.000 0.927 418 P HA 0.073 nan 4.420 nan 0.000 0.266 418 P C -0.352 177.015 177.300 0.111 0.000 1.193 418 P CA 0.483 63.687 63.100 0.172 0.000 0.770 418 P CB 0.257 32.006 31.700 0.081 0.000 0.836 419 L N 2.202 123.423 121.223 -0.005 0.000 2.292 419 L HA 0.296 4.630 4.340 -0.010 0.000 0.284 419 L C 1.400 178.273 176.870 0.003 0.000 1.065 419 L CA -0.199 54.622 54.840 -0.032 0.000 0.806 419 L CB 0.934 42.881 42.059 -0.187 0.000 1.175 419 L HN 0.447 nan 8.230 nan 0.000 0.431 420 T N -0.599 113.993 114.554 0.064 0.000 3.069 420 T HA 0.307 4.651 4.350 -0.010 0.000 0.252 420 T C 0.288 175.072 174.700 0.139 0.000 1.053 420 T CA -0.088 62.070 62.100 0.097 0.000 0.964 420 T CB 0.374 69.263 68.868 0.035 0.000 1.005 420 T HN 0.479 nan 8.240 nan 0.000 0.532 421 M N 1.216 120.917 119.600 0.168 0.000 2.426 421 M HA 0.452 4.926 4.480 -0.010 0.000 0.289 421 M C -2.423 173.984 176.300 0.179 0.000 1.168 421 M CA -0.748 54.638 55.300 0.144 0.000 0.933 421 M CB 2.329 34.955 32.600 0.043 0.000 1.750 421 M HN 0.074 nan 8.290 nan 0.000 0.494 422 L N 4.154 125.505 121.223 0.214 0.000 2.365 422 L HA 0.658 4.992 4.340 -0.010 0.000 0.273 422 L C -1.458 175.544 176.870 0.221 0.000 1.000 422 L CA -0.547 54.416 54.840 0.205 0.000 0.819 422 L CB 2.308 44.508 42.059 0.235 0.000 1.284 422 L HN 0.690 nan 8.230 nan 0.000 0.418 423 F N 4.446 124.427 119.950 0.051 0.000 2.617 423 F HA 0.509 5.030 4.527 -0.010 0.000 0.325 423 F C -1.349 174.473 175.800 0.036 0.000 1.179 423 F CA -0.850 57.172 58.000 0.036 0.000 0.965 423 F CB 1.420 40.434 39.000 0.024 0.000 1.232 423 F HN 0.269 nan 8.300 nan 0.000 0.461 424 L N 6.658 128.197 121.223 0.528 0.000 2.296 424 L HA 0.487 4.822 4.340 -0.010 0.000 0.286 424 L C -0.871 176.128 176.870 0.215 0.000 1.023 424 L CA -0.805 54.177 54.840 0.235 0.000 0.812 424 L CB 1.685 43.832 42.059 0.148 0.000 1.223 424 L HN 0.625 nan 8.230 nan 0.000 0.421 425 C N 3.620 122.920 119.300 0.001 0.000 2.431 425 C HA 0.803 5.257 4.460 -0.010 0.000 0.321 425 C C 0.338 175.316 174.990 -0.020 0.000 1.202 425 C CA -0.506 58.504 59.018 -0.014 0.000 1.398 425 C CB 0.806 28.402 27.740 -0.240 0.000 2.047 425 C HN 0.887 nan 8.230 nan 0.000 0.465 426 A N 5.288 128.117 122.820 0.015 0.000 2.301 426 A HA 0.800 5.114 4.320 -0.010 0.000 0.298 426 A C 0.253 177.807 177.584 -0.050 0.000 1.185 426 A CA 0.042 52.046 52.037 -0.055 0.000 0.830 426 A CB 0.527 19.477 19.000 -0.084 0.000 1.112 426 A HN 0.959 nan 8.150 nan 0.000 0.508 427 T N 0.537 114.999 114.554 -0.153 0.000 2.696 427 T HA 0.546 4.891 4.350 -0.010 0.000 0.291 427 T C -0.723 173.866 174.700 -0.186 0.000 1.095 427 T CA -0.969 61.086 62.100 -0.075 0.000 1.026 427 T CB 0.877 69.743 68.868 -0.003 0.000 1.390 427 T HN 0.647 nan 8.240 nan 0.000 0.513 428 K N 0.522 120.919 120.400 -0.005 0.000 3.619 428 K HA -0.132 4.183 4.320 -0.010 0.000 0.275 428 K C -1.079 175.502 176.600 -0.032 0.000 0.993 428 K CA -0.008 56.283 56.287 0.007 0.000 0.787 428 K CB -1.524 30.960 32.500 -0.027 0.000 1.431 428 K HN 0.402 nan 8.250 nan 0.000 0.451 429 F N 0.881 120.858 119.950 0.045 0.000 2.471 429 F HA 0.099 4.620 4.527 -0.009 0.000 0.353 429 F C 1.381 177.206 175.800 0.042 0.000 1.113 429 F CA 0.623 58.656 58.000 0.055 0.000 1.262 429 F CB 1.078 40.113 39.000 0.057 0.000 1.146 429 F HN 0.262 nan 8.300 nan 0.000 0.578 430 S N 2.117 117.942 115.700 0.207 0.000 2.569 430 S HA 0.846 5.311 4.470 -0.010 0.000 0.280 430 S C -0.692 173.983 174.600 0.124 0.000 1.111 430 S CA -1.003 57.274 58.200 0.128 0.000 0.887 430 S CB 1.483 64.722 63.200 0.064 0.000 1.095 430 S HN 0.912 nan 8.310 nan 0.000 0.476 431 A N 1.912 124.785 122.820 0.088 0.000 2.483 431 A HA 0.647 4.961 4.320 -0.010 0.000 0.238 431 A C 0.693 178.310 177.584 0.054 0.000 1.070 431 A CA 0.264 52.344 52.037 0.071 0.000 0.770 431 A CB -0.472 18.558 19.000 0.050 0.000 1.008 431 A HN 1.962 nan 8.150 nan 0.000 0.497 432 S N 0.000 115.730 115.700 0.050 0.000 2.498 432 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 432 S CA 0.000 58.217 58.200 0.028 0.000 1.107 432 S CB 0.000 63.212 63.200 0.020 0.000 0.593 432 S HN 0.000 nan 8.310 nan 0.000 0.517