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 2vde_1_A DATA FIRST_RESID 23 DATA SEQUENCE ENLMQVYQQA RLSNPELRKS AADRDAAFEK INEARSPLLP QLGLGADYTY DATA SEQUENCE SNGYRDANGI NSNATSASLQ LTQSIFDMSK WRALTLQEKA AGIQDVTYQT DATA SEQUENCE DQQTLILNTA TAYFNVLNAI DVLSYTQAQK EAIYRQLDQT TQRFNVGLVA DATA SEQUENCE ITDVQNARAQ YDTVLANELT ARNNLDNAVE QLRQITGNYY PELAALNVEN DATA SEQUENCE FKTDKPQPVN ALLKEAEKRN LSLLQARLSQ DLAREQIRQA QDGHLPTLDL DATA SEQUENCE TASTGISDTS YSGSKTRGAA GTQYDDSNMG QNKVGLSFSL PIYQGGMVNS DATA SEQUENCE QVKQAQYNFV GASEQLESAH RSVVQTVRSS FNNINASISS INAYKQAVVS DATA SEQUENCE AQSSLDAMEA GFSVGTETIV DVLDATTTLY NAKQELANAR YNYLINQLNI DATA SEQUENCE KSALGTLNEQ DLLALNNALS KPVSTNPEL 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.606 176.600 0.010 0.000 1.382 23 E CA 0.000 56.414 56.400 0.024 0.000 0.976 23 E CB 0.000 29.732 29.700 0.053 0.000 0.812 24 N N -0.234 118.468 118.700 0.002 0.000 2.502 24 N HA 0.417 5.158 4.740 0.000 0.000 0.280 24 N C 0.464 175.824 175.510 -0.249 0.000 1.223 24 N CA -0.879 52.172 53.050 0.000 0.000 0.966 24 N CB 1.096 39.582 38.487 -0.001 0.000 1.203 24 N HN 0.371 nan 8.380 nan 0.000 0.565 25 L N -0.569 120.280 121.223 -0.623 0.000 1.990 25 L HA -0.225 4.116 4.340 0.000 0.000 0.213 25 L C 2.311 178.920 176.870 -0.435 0.000 1.072 25 L CA 1.887 56.100 54.840 -1.045 0.000 0.755 25 L CB -0.318 41.195 42.059 -0.910 0.000 0.889 25 L HN 0.800 nan 8.230 nan 0.000 0.432 26 M N 0.032 119.497 119.600 -0.225 0.000 2.065 26 M HA -0.291 4.189 4.480 0.000 0.000 0.259 26 M C 2.144 178.432 176.300 -0.020 0.000 1.069 26 M CA 1.934 57.191 55.300 -0.072 0.000 1.110 26 M CB -0.649 31.931 32.600 -0.034 0.000 1.328 26 M HN 0.244 nan 8.290 nan 0.000 0.405 27 Q N -1.076 118.694 119.800 -0.050 0.000 2.084 27 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 27 Q C 2.054 178.047 176.000 -0.013 0.000 0.978 27 Q CA 1.911 57.704 55.803 -0.017 0.000 0.844 27 Q CB -0.423 28.313 28.738 -0.004 0.000 0.898 27 Q HN 0.456 nan 8.270 nan 0.000 0.426 28 V N 0.379 120.242 119.914 -0.085 0.000 2.392 28 V HA -0.287 3.834 4.120 0.000 0.000 0.249 28 V C 1.952 178.062 176.094 0.027 0.000 1.059 28 V CA 1.913 64.170 62.300 -0.072 0.000 1.051 28 V CB -0.695 30.975 31.823 -0.255 0.000 0.658 28 V HN 0.400 nan 8.190 nan 0.000 0.455 29 Y N 1.447 121.680 120.300 -0.112 0.000 2.145 29 Y HA -0.236 4.314 4.550 0.000 0.000 0.286 29 Y C 2.672 178.554 175.900 -0.029 0.000 1.145 29 Y CA 1.736 59.792 58.100 -0.073 0.000 1.148 29 Y CB -0.423 37.980 38.460 -0.095 0.000 0.981 29 Y HN 0.267 nan 8.280 nan 0.000 0.507 30 Q N 0.258 119.938 119.800 -0.201 0.000 2.181 30 Q HA -0.242 4.098 4.340 0.000 0.000 0.205 30 Q C 2.095 177.991 176.000 -0.174 0.000 0.980 30 Q CA 1.921 57.573 55.803 -0.252 0.000 0.862 30 Q CB -0.469 28.213 28.738 -0.092 0.000 0.905 30 Q HN 0.687 nan 8.270 nan 0.000 0.429 31 Q N -0.191 119.565 119.800 -0.073 0.000 2.172 31 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 31 Q C 1.908 177.889 176.000 -0.032 0.000 0.964 31 Q CA 1.200 56.996 55.803 -0.013 0.000 0.855 31 Q CB 0.029 28.824 28.738 0.096 0.000 0.918 31 Q HN 0.400 nan 8.270 nan 0.000 0.444 32 A N 0.581 123.367 122.820 -0.057 0.000 1.984 32 A HA -0.051 4.269 4.320 0.000 0.000 0.214 32 A C 1.931 179.444 177.584 -0.119 0.000 1.173 32 A CA 0.448 52.462 52.037 -0.040 0.000 0.673 32 A CB -0.223 18.798 19.000 0.035 0.000 0.830 32 A HN 0.139 nan 8.150 nan 0.000 0.453 33 R N 0.038 120.347 120.500 -0.318 0.000 2.096 33 R HA -0.206 4.134 4.340 0.000 0.000 0.240 33 R C 1.917 178.126 176.300 -0.152 0.000 1.139 33 R CA 2.184 58.073 56.100 -0.351 0.000 0.952 33 R CB -0.471 29.432 30.300 -0.661 0.000 0.854 33 R HN 0.580 nan 8.270 nan 0.000 0.436 34 L N -1.542 119.604 121.223 -0.128 0.000 2.341 34 L HA 0.134 4.475 4.340 0.000 0.000 0.214 34 L C 1.949 178.799 176.870 -0.034 0.000 1.115 34 L CA 1.444 56.245 54.840 -0.064 0.000 0.820 34 L CB -0.196 41.827 42.059 -0.060 0.000 0.944 34 L HN 0.043 nan 8.230 nan 0.000 0.452 35 S N -1.646 114.034 115.700 -0.033 0.000 2.523 35 S HA 0.095 4.565 4.470 0.000 0.000 0.217 35 S C 0.787 175.387 174.600 0.001 0.000 0.996 35 S CA -0.548 57.645 58.200 -0.012 0.000 0.921 35 S CB -0.749 62.445 63.200 -0.010 0.000 0.829 35 S HN 0.510 nan 8.310 nan 0.000 0.495 36 N N 3.240 121.941 118.700 0.002 0.000 2.452 36 N HA 0.127 4.867 4.740 0.000 0.000 0.266 36 N C -1.598 173.927 175.510 0.025 0.000 1.175 36 N CA -1.178 51.883 53.050 0.018 0.000 0.945 36 N CB 1.382 39.883 38.487 0.024 0.000 1.063 36 N HN 0.175 nan 8.380 nan 0.000 0.472 37 P HA -0.059 nan 4.420 nan 0.000 0.221 37 P C 0.385 177.707 177.300 0.036 0.000 1.150 37 P CA 1.173 64.290 63.100 0.027 0.000 0.800 37 P CB 0.517 32.231 31.700 0.022 0.000 0.787 38 E N -0.036 120.186 120.200 0.037 0.000 2.046 38 E HA -0.028 4.322 4.350 0.000 0.000 0.190 38 E C 2.172 178.806 176.600 0.056 0.000 0.982 38 E CA 0.586 57.011 56.400 0.041 0.000 0.800 38 E CB -1.072 28.648 29.700 0.033 0.000 0.756 38 E HN 0.124 nan 8.360 nan 0.000 0.449 39 L N 0.323 121.577 121.223 0.053 0.000 2.093 39 L HA -0.147 4.193 4.340 0.000 0.000 0.208 39 L C 2.142 179.103 176.870 0.151 0.000 1.085 39 L CA 1.282 56.163 54.840 0.069 0.000 0.755 39 L CB -0.006 42.073 42.059 0.033 0.000 0.904 39 L HN 0.087 nan 8.230 nan 0.000 0.435 40 R N -0.642 119.920 120.500 0.105 0.000 2.115 40 R HA -0.136 4.204 4.340 0.000 0.000 0.226 40 R C 2.307 178.658 176.300 0.085 0.000 1.100 40 R CA 0.663 56.821 56.100 0.097 0.000 0.980 40 R CB -0.074 30.258 30.300 0.054 0.000 0.875 40 R HN 0.130 nan 8.270 nan 0.000 0.445 41 K N 0.323 120.769 120.400 0.076 0.000 2.057 41 K HA -0.075 4.245 4.320 0.000 0.000 0.206 41 K C 2.028 178.682 176.600 0.090 0.000 1.050 41 K CA 1.383 57.709 56.287 0.065 0.000 0.935 41 K CB -0.147 32.384 32.500 0.051 0.000 0.715 41 K HN 0.032 nan 8.250 nan 0.000 0.439 42 S N 0.358 116.141 115.700 0.138 0.000 2.370 42 S HA -0.157 4.313 4.470 0.000 0.000 0.226 42 S C 2.011 176.747 174.600 0.228 0.000 1.033 42 S CA 1.527 59.852 58.200 0.208 0.000 1.011 42 S CB -0.266 63.089 63.200 0.259 0.000 0.852 42 S HN 0.424 nan 8.310 nan 0.000 0.457 43 A N 1.536 124.484 122.820 0.214 0.000 1.883 43 A HA 0.058 4.379 4.320 0.000 0.000 0.217 43 A C 2.506 180.039 177.584 -0.085 0.000 1.186 43 A CA 2.163 54.135 52.037 -0.108 0.000 0.624 43 A CB -1.537 17.424 19.000 -0.065 0.000 0.822 43 A HN 0.822 nan 8.150 nan 0.000 0.444 44 A N -0.184 122.631 122.820 -0.007 0.000 1.940 44 A HA -0.207 4.114 4.320 0.000 0.000 0.219 44 A C 1.736 179.326 177.584 0.011 0.000 1.176 44 A CA 2.008 54.043 52.037 -0.004 0.000 0.631 44 A CB -0.617 18.390 19.000 0.012 0.000 0.814 44 A HN 0.488 nan 8.150 nan 0.000 0.446 45 D N -0.966 119.454 120.400 0.034 0.000 2.144 45 D HA -0.120 4.520 4.640 0.000 0.000 0.200 45 D C 2.076 178.410 176.300 0.056 0.000 0.978 45 D CA 1.048 55.075 54.000 0.046 0.000 0.833 45 D CB -0.302 40.536 40.800 0.063 0.000 0.961 45 D HN 0.495 nan 8.370 nan 0.000 0.470 46 R N 0.704 121.232 120.500 0.047 0.000 2.073 46 R HA -0.102 4.239 4.340 0.000 0.000 0.229 46 R C 1.026 177.404 176.300 0.131 0.000 1.120 46 R CA 1.076 57.229 56.100 0.088 0.000 0.967 46 R CB 0.096 30.384 30.300 -0.020 0.000 0.862 46 R HN -0.016 nan 8.270 nan 0.000 0.436 47 D N 0.527 120.934 120.400 0.012 0.000 2.144 47 D HA -0.073 4.567 4.640 0.000 0.000 0.200 47 D C 1.688 178.028 176.300 0.067 0.000 0.978 47 D CA 1.336 55.342 54.000 0.010 0.000 0.833 47 D CB -0.142 40.624 40.800 -0.057 0.000 0.961 47 D HN 0.334 nan 8.370 nan 0.000 0.470 48 A N 1.021 123.870 122.820 0.049 0.000 1.902 48 A HA -0.031 4.289 4.320 0.000 0.000 0.217 48 A C 2.311 179.927 177.584 0.053 0.000 1.181 48 A CA 2.101 54.163 52.037 0.041 0.000 0.623 48 A CB -0.772 18.242 19.000 0.024 0.000 0.818 48 A HN 0.222 nan 8.150 nan 0.000 0.443 49 A N -1.247 121.614 122.820 0.067 0.000 1.908 49 A HA -0.058 4.262 4.320 0.000 0.000 0.218 49 A C 1.975 179.548 177.584 -0.018 0.000 1.181 49 A CA 1.632 53.679 52.037 0.017 0.000 0.627 49 A CB -0.741 18.265 19.000 0.010 0.000 0.818 49 A HN 0.470 nan 8.150 nan 0.000 0.445 50 F N -0.260 119.673 119.950 -0.029 0.000 2.206 50 F HA -0.055 4.472 4.527 0.000 0.000 0.298 50 F C 2.495 178.277 175.800 -0.029 0.000 1.090 50 F CA 1.490 59.473 58.000 -0.029 0.000 1.323 50 F CB -0.015 38.963 39.000 -0.037 0.000 1.028 50 F HN 0.184 nan 8.300 nan 0.000 0.492 51 E N 0.561 120.848 120.200 0.146 0.000 2.204 51 E HA -0.199 4.151 4.350 0.000 0.000 0.194 51 E C 2.055 178.669 176.600 0.024 0.000 0.989 51 E CA 0.731 57.172 56.400 0.069 0.000 0.824 51 E CB -0.152 29.574 29.700 0.043 0.000 0.756 51 E HN 0.344 nan 8.360 nan 0.000 0.477 52 K N 0.345 120.747 120.400 0.004 0.000 2.283 52 K HA -0.039 4.281 4.320 0.000 0.000 0.202 52 K C 2.050 178.624 176.600 -0.044 0.000 1.048 52 K CA 0.391 56.663 56.287 -0.026 0.000 0.948 52 K CB -0.043 32.436 32.500 -0.036 0.000 0.742 52 K HN 0.120 nan 8.250 nan 0.000 0.458 53 I N 1.559 122.100 120.570 -0.049 0.000 2.530 53 I HA -0.305 3.865 4.170 0.000 0.000 0.257 53 I C 1.551 177.638 176.117 -0.049 0.000 1.179 53 I CA 0.764 62.028 61.300 -0.061 0.000 1.440 53 I CB -0.313 37.649 38.000 -0.064 0.000 1.087 53 I HN 0.227 nan 8.210 nan 0.000 0.440 54 N N 0.776 119.457 118.700 -0.032 0.000 2.173 54 N HA -0.189 4.551 4.740 0.000 0.000 0.184 54 N C 1.778 177.257 175.510 -0.052 0.000 1.025 54 N CA 1.109 54.136 53.050 -0.037 0.000 0.852 54 N CB -0.326 38.149 38.487 -0.020 0.000 0.998 54 N HN 0.444 nan 8.380 nan 0.000 0.427 55 E N 1.172 121.345 120.200 -0.046 0.000 2.070 55 E HA -0.166 4.184 4.350 0.000 0.000 0.197 55 E C 1.803 178.360 176.600 -0.071 0.000 1.004 55 E CA 1.435 57.804 56.400 -0.052 0.000 0.805 55 E CB -0.055 29.620 29.700 -0.042 0.000 0.744 55 E HN 0.321 nan 8.360 nan 0.000 0.451 56 A N 1.049 123.823 122.820 -0.076 0.000 1.972 56 A HA -0.168 4.152 4.320 0.000 0.000 0.219 56 A C 2.206 179.712 177.584 -0.131 0.000 1.169 56 A CA 1.462 53.442 52.037 -0.094 0.000 0.635 56 A CB -0.489 18.459 19.000 -0.087 0.000 0.810 56 A HN 0.220 nan 8.150 nan 0.000 0.446 57 R N 0.134 120.556 120.500 -0.130 0.000 2.193 57 R HA -0.076 4.264 4.340 0.000 0.000 0.213 57 R C 2.373 178.565 176.300 -0.181 0.000 1.055 57 R CA 1.367 57.361 56.100 -0.177 0.000 0.995 57 R CB -0.205 30.013 30.300 -0.137 0.000 0.893 57 R HN 0.649 nan 8.270 nan 0.000 0.459 58 S N 0.844 116.467 115.700 -0.130 0.000 2.383 58 S HA 0.004 4.474 4.470 0.000 0.000 0.229 58 S C -0.982 173.545 174.600 -0.123 0.000 1.030 58 S CA 0.573 58.708 58.200 -0.109 0.000 1.002 58 S CB -0.887 62.267 63.200 -0.077 0.000 0.829 58 S HN 0.239 nan 8.310 nan 0.000 0.467 59 P HA 0.098 nan 4.420 nan 0.000 0.230 59 P C 1.028 178.224 177.300 -0.175 0.000 1.158 59 P CA 0.681 63.699 63.100 -0.137 0.000 0.769 59 P CB -0.192 31.427 31.700 -0.135 0.000 0.807 60 L N -2.266 118.806 121.223 -0.252 0.000 2.492 60 L HA 0.083 4.423 4.340 0.000 0.000 0.223 60 L C 1.121 177.883 176.870 -0.179 0.000 1.132 60 L CA 0.187 54.841 54.840 -0.311 0.000 0.850 60 L CB -0.299 41.392 42.059 -0.612 0.000 0.966 60 L HN -0.012 nan 8.230 nan 0.000 0.454 61 L N -0.511 120.632 121.223 -0.134 0.000 2.358 61 L HA 0.427 4.767 4.340 0.000 0.000 0.268 61 L C -2.154 174.684 176.870 -0.054 0.000 1.032 61 L CA -2.115 52.678 54.840 -0.079 0.000 0.805 61 L CB 0.706 42.723 42.059 -0.071 0.000 1.253 61 L HN -0.276 nan 8.230 nan 0.000 0.452 62 P HA -0.002 nan 4.420 nan 0.000 0.268 62 P C -1.193 176.093 177.300 -0.024 0.000 1.208 62 P CA -0.024 63.063 63.100 -0.020 0.000 0.777 62 P CB 0.347 32.041 31.700 -0.010 0.000 0.875 63 Q N 2.031 121.819 119.800 -0.019 0.000 2.798 63 Q HA 0.316 4.656 4.340 0.000 0.000 0.250 63 Q C -0.739 175.254 176.000 -0.012 0.000 1.006 63 Q CA -0.386 55.406 55.803 -0.020 0.000 0.759 63 Q CB 0.730 29.454 28.738 -0.023 0.000 1.201 63 Q HN 0.439 nan 8.270 nan 0.000 0.486 64 L N 0.925 122.142 121.223 -0.011 0.000 2.349 64 L HA 0.694 5.035 4.340 0.000 0.000 0.275 64 L C 0.639 177.505 176.870 -0.007 0.000 1.115 64 L CA -0.120 54.716 54.840 -0.007 0.000 0.820 64 L CB 1.200 43.255 42.059 -0.005 0.000 1.135 64 L HN 0.518 nan 8.230 nan 0.000 0.445 65 G N 3.242 112.039 108.800 -0.004 0.000 2.753 65 G HA2 0.551 4.511 3.960 0.000 0.000 0.297 65 G HA3 0.551 4.511 3.960 0.000 0.000 0.297 65 G C -2.085 172.815 174.900 -0.001 0.000 1.430 65 G CA -0.510 44.587 45.100 -0.004 0.000 1.040 65 G HN 0.378 nan 8.290 nan 0.000 0.530 66 L N 1.652 122.875 121.223 -0.001 0.000 2.322 66 L HA 0.915 5.255 4.340 0.000 0.000 0.279 66 L C 0.515 177.386 176.870 0.003 0.000 1.036 66 L CA -0.024 54.817 54.840 0.001 0.000 0.807 66 L CB 1.899 43.958 42.059 0.001 0.000 1.226 66 L HN 0.774 nan 8.230 nan 0.000 0.433 67 G N 2.641 111.444 108.800 0.005 0.000 2.659 67 G HA2 0.818 4.778 3.960 0.000 0.000 0.296 67 G HA3 0.818 4.778 3.960 0.000 0.000 0.296 67 G C -2.100 172.807 174.900 0.011 0.000 1.369 67 G CA -0.175 44.929 45.100 0.007 0.000 0.937 67 G HN 0.891 nan 8.290 nan 0.000 0.485 68 A N 1.005 123.835 122.820 0.016 0.000 2.520 68 A HA 0.806 5.126 4.320 0.000 0.000 0.298 68 A C -1.540 176.066 177.584 0.036 0.000 1.051 68 A CA -0.644 51.407 52.037 0.024 0.000 0.690 68 A CB 2.045 21.059 19.000 0.022 0.000 1.281 68 A HN 0.574 nan 8.150 nan 0.000 0.402 69 D N -0.507 119.922 120.400 0.049 0.000 2.547 69 D HA 0.625 5.265 4.640 0.000 0.000 0.231 69 D C -1.533 174.846 176.300 0.132 0.000 1.099 69 D CA 0.091 54.130 54.000 0.064 0.000 0.901 69 D CB 1.966 42.781 40.800 0.025 0.000 1.478 69 D HN 0.530 nan 8.370 nan 0.000 0.471 70 Y N 0.300 120.599 120.300 -0.003 0.000 2.362 70 Y HA 0.495 5.045 4.550 0.000 0.000 0.326 70 Y C -1.681 174.227 175.900 0.012 0.000 1.083 70 Y CA -0.421 57.679 58.100 0.000 0.000 1.073 70 Y CB 1.582 40.042 38.460 0.000 0.000 1.211 70 Y HN 0.342 nan 8.280 nan 0.000 0.433 71 T N 5.759 119.886 114.554 -0.712 0.000 2.861 71 T HA 0.313 4.663 4.350 0.000 0.000 0.287 71 T C -1.880 172.429 174.700 -0.651 0.000 1.003 71 T CA -0.582 61.175 62.100 -0.572 0.000 0.977 71 T CB 1.412 70.118 68.868 -0.270 0.000 0.996 71 T HN 0.528 nan 8.240 nan 0.000 0.448 72 Y N 1.986 121.971 120.300 -0.525 0.000 2.345 72 Y HA 0.631 5.181 4.550 0.000 0.000 0.331 72 Y C -0.263 175.544 175.900 -0.156 0.000 0.959 72 Y CA -0.748 57.175 58.100 -0.294 0.000 1.204 72 Y CB 1.202 39.576 38.460 -0.144 0.000 1.135 72 Y HN 0.650 nan 8.280 nan 0.000 0.477 73 S N 6.060 121.396 115.700 -0.607 0.000 2.541 73 S HA 0.426 4.897 4.470 0.000 0.000 0.283 73 S C -0.973 173.196 174.600 -0.719 0.000 1.196 73 S CA -0.747 57.127 58.200 -0.543 0.000 1.062 73 S CB 0.387 63.424 63.200 -0.272 0.000 1.009 73 S HN 0.909 nan 8.310 nan 0.000 0.502 74 N N 2.592 120.990 118.700 -0.504 0.000 2.249 74 N HA 0.413 5.154 4.740 0.000 0.000 0.296 74 N C -0.019 175.463 175.510 -0.047 0.000 1.051 74 N CA -0.621 52.258 53.050 -0.285 0.000 0.815 74 N CB 1.689 40.052 38.487 -0.206 0.000 1.487 74 N HN 0.698 nan 8.380 nan 0.000 0.475 75 G N 1.456 110.278 108.800 0.037 0.000 2.594 75 G HA2 0.182 4.142 3.960 0.000 0.000 0.243 75 G HA3 0.182 4.142 3.960 0.000 0.000 0.243 75 G C -0.797 174.262 174.900 0.264 0.000 1.229 75 G CA 0.358 45.524 45.100 0.110 0.000 0.843 75 G HN 0.648 nan 8.290 nan 0.000 0.578 76 Y N -0.266 120.029 120.300 -0.008 0.000 3.223 76 Y HA 0.288 4.838 4.550 0.000 0.000 0.159 76 Y C 2.543 178.443 175.900 0.001 0.000 0.875 76 Y CA 0.178 58.276 58.100 -0.003 0.000 1.850 76 Y CB 0.090 38.545 38.460 -0.007 0.000 1.362 76 Y HN 0.488 nan 8.280 nan 0.000 0.341 77 R N -0.295 120.322 120.500 0.195 0.000 1.806 77 R HA 0.107 4.447 4.340 0.000 0.000 0.156 77 R C 0.829 177.168 176.300 0.065 0.000 1.954 77 R CA 0.660 56.815 56.100 0.091 0.000 1.548 77 R CB -0.564 29.792 30.300 0.094 0.000 1.149 77 R HN 0.069 nan 8.270 nan 0.000 0.478 78 D N 0.686 121.120 120.400 0.057 0.000 2.378 78 D HA 0.033 4.674 4.640 0.000 0.000 0.227 78 D C 0.880 177.205 176.300 0.042 0.000 1.012 78 D CA 0.472 54.495 54.000 0.038 0.000 0.905 78 D CB 0.327 41.142 40.800 0.025 0.000 0.895 78 D HN 0.343 nan 8.370 nan 0.000 0.532 79 A N 0.062 122.919 122.820 0.063 0.000 2.220 79 A HA 0.026 4.346 4.320 0.000 0.000 0.211 79 A C 1.062 178.689 177.584 0.071 0.000 1.176 79 A CA -0.316 51.758 52.037 0.062 0.000 0.834 79 A CB -0.200 18.835 19.000 0.058 0.000 0.868 79 A HN 0.063 nan 8.150 nan 0.000 0.488 80 N N 1.048 119.792 118.700 0.073 0.000 2.374 80 N HA 0.252 4.992 4.740 0.000 0.000 0.269 80 N C 1.063 176.605 175.510 0.053 0.000 1.310 80 N CA 1.683 54.771 53.050 0.062 0.000 0.877 80 N CB -0.104 38.408 38.487 0.040 0.000 1.096 80 N HN 0.712 nan 8.380 nan 0.000 0.484 81 G N 2.860 111.696 108.800 0.059 0.000 2.157 81 G HA2 -0.205 3.755 3.960 0.000 0.000 0.239 81 G HA3 -0.205 3.755 3.960 0.000 0.000 0.239 81 G C -0.061 174.881 174.900 0.070 0.000 0.982 81 G CA 0.156 45.291 45.100 0.059 0.000 0.650 81 G HN 0.581 nan 8.290 nan 0.000 0.527 82 I N 1.225 121.839 120.570 0.073 0.000 2.410 82 I HA 0.426 4.596 4.170 0.000 0.000 0.286 82 I C -0.771 175.394 176.117 0.081 0.000 1.009 82 I CA -1.030 60.323 61.300 0.090 0.000 1.111 82 I CB 1.595 39.648 38.000 0.088 0.000 1.262 82 I HN -0.060 nan 8.210 nan 0.000 0.443 83 N N 3.885 122.647 118.700 0.104 0.000 2.328 83 N HA 0.675 5.415 4.740 0.000 0.000 0.299 83 N C -0.957 174.589 175.510 0.059 0.000 1.179 83 N CA -0.745 52.329 53.050 0.040 0.000 0.793 83 N CB 2.312 40.865 38.487 0.110 0.000 1.366 83 N HN 0.649 nan 8.380 nan 0.000 0.493 84 S N -0.090 115.557 115.700 -0.088 0.000 2.536 84 S HA 0.565 5.035 4.470 0.000 0.000 0.271 84 S C -1.428 173.089 174.600 -0.137 0.000 1.134 84 S CA -0.931 57.129 58.200 -0.233 0.000 0.897 84 S CB 1.442 64.404 63.200 -0.398 0.000 1.094 84 S HN 0.354 nan 8.310 nan 0.000 0.473 85 N N 1.003 119.615 118.700 -0.146 0.000 2.569 85 N HA 0.694 5.434 4.740 0.000 0.000 0.254 85 N C -1.222 174.234 175.510 -0.090 0.000 1.004 85 N CA -0.174 52.858 53.050 -0.031 0.000 0.904 85 N CB 1.722 40.287 38.487 0.130 0.000 1.165 85 N HN 0.950 nan 8.380 nan 0.000 0.513 86 A N 1.305 124.031 122.820 -0.156 0.000 2.304 86 A HA 0.694 5.015 4.320 0.000 0.000 0.314 86 A C 0.154 177.728 177.584 -0.016 0.000 1.187 86 A CA -0.603 51.369 52.037 -0.108 0.000 0.810 86 A CB 0.451 19.358 19.000 -0.154 0.000 1.183 86 A HN 0.462 nan 8.150 nan 0.000 0.487 87 T N -0.216 114.379 114.554 0.068 0.000 2.918 87 T HA 0.843 5.193 4.350 0.000 0.000 0.286 87 T C -0.185 174.540 174.700 0.042 0.000 1.026 87 T CA -0.148 62.016 62.100 0.106 0.000 1.031 87 T CB 1.394 70.347 68.868 0.142 0.000 1.046 87 T HN 1.385 nan 8.240 nan 0.000 0.479 88 S N 0.073 115.797 115.700 0.041 0.000 2.541 88 S HA 0.829 5.300 4.470 0.000 0.000 0.271 88 S C -1.035 173.579 174.600 0.023 0.000 1.133 88 S CA -1.074 57.139 58.200 0.022 0.000 0.876 88 S CB 1.488 64.694 63.200 0.010 0.000 1.105 88 S HN 1.551 nan 8.310 nan 0.000 0.470 89 A N 1.035 123.865 122.820 0.016 0.000 2.408 89 A HA 0.882 5.203 4.320 0.000 0.000 0.295 89 A C -0.450 177.140 177.584 0.010 0.000 1.040 89 A CA -0.590 51.455 52.037 0.013 0.000 0.707 89 A CB 1.685 20.693 19.000 0.012 0.000 1.235 89 A HN 1.084 nan 8.150 nan 0.000 0.418 90 S N 1.414 117.119 115.700 0.009 0.000 2.634 90 S HA 0.811 5.282 4.470 0.000 0.000 0.296 90 S C -1.330 173.274 174.600 0.006 0.000 1.104 90 S CA -0.501 57.703 58.200 0.007 0.000 0.920 90 S CB 1.403 64.608 63.200 0.007 0.000 1.111 90 S HN 1.036 nan 8.310 nan 0.000 0.493 91 L N 3.265 124.492 121.223 0.006 0.000 2.401 91 L HA 0.493 4.834 4.340 0.000 0.000 0.263 91 L C -0.688 176.185 176.870 0.005 0.000 1.004 91 L CA -0.308 54.534 54.840 0.004 0.000 0.881 91 L CB 1.058 43.120 42.059 0.004 0.000 1.219 91 L HN 0.754 nan 8.230 nan 0.000 0.441 92 Q N 3.112 122.914 119.800 0.004 0.000 2.227 92 Q HA 0.643 4.983 4.340 0.000 0.000 0.245 92 Q C -1.266 174.735 176.000 0.002 0.000 0.926 92 Q CA -0.548 55.257 55.803 0.004 0.000 0.895 92 Q CB 2.711 31.451 28.738 0.003 0.000 1.230 92 Q HN 0.500 nan 8.270 nan 0.000 0.450 93 L N 0.477 121.702 121.223 0.004 0.000 2.493 93 L HA 0.538 4.879 4.340 0.000 0.000 0.265 93 L C -1.294 175.578 176.870 0.004 0.000 0.954 93 L CA -0.126 54.715 54.840 0.002 0.000 0.844 93 L CB 2.420 44.482 42.059 0.004 0.000 1.302 93 L HN 0.694 nan 8.230 nan 0.000 0.405 94 T N 1.362 115.916 114.554 -0.000 0.000 2.807 94 T HA 0.730 5.081 4.350 0.000 0.000 0.279 94 T C -0.726 173.973 174.700 -0.001 0.000 0.993 94 T CA -0.501 61.599 62.100 0.001 0.000 0.970 94 T CB 1.603 70.469 68.868 -0.004 0.000 0.950 94 T HN 0.721 nan 8.240 nan 0.000 0.441 95 Q N 2.573 122.377 119.800 0.008 0.000 2.337 95 Q HA 0.454 4.795 4.340 0.000 0.000 0.260 95 Q C -0.555 175.458 176.000 0.023 0.000 0.982 95 Q CA -0.283 55.526 55.803 0.010 0.000 0.734 95 Q CB 1.812 30.561 28.738 0.018 0.000 1.272 95 Q HN 0.820 nan 8.270 nan 0.000 0.461 96 S N 4.731 120.438 115.700 0.011 0.000 2.525 96 S HA 0.229 4.699 4.470 0.000 0.000 0.285 96 S C 0.902 175.548 174.600 0.077 0.000 1.283 96 S CA -0.020 58.196 58.200 0.026 0.000 1.072 96 S CB 0.079 63.271 63.200 -0.013 0.000 0.867 96 S HN 0.731 nan 8.310 nan 0.000 0.492 97 I N 3.448 124.083 120.570 0.109 0.000 3.284 97 I HA 0.244 4.414 4.170 0.000 0.000 0.231 97 I C 0.292 176.557 176.117 0.247 0.000 1.041 97 I CA 0.180 61.579 61.300 0.165 0.000 1.478 97 I CB -0.044 38.045 38.000 0.150 0.000 1.340 97 I HN 0.587 nan 8.210 nan 0.000 0.449 98 F N 2.269 122.266 119.950 0.077 0.000 2.402 98 F HA 0.400 4.927 4.527 0.001 0.000 0.355 98 F C -0.848 174.988 175.800 0.060 0.000 1.123 98 F CA -0.559 57.483 58.000 0.071 0.000 1.021 98 F CB 0.703 39.713 39.000 0.017 0.000 1.160 98 F HN 0.023 nan 8.300 nan 0.000 0.451 99 D N 7.351 127.482 120.400 -0.448 0.000 2.318 99 D HA 0.102 4.742 4.640 0.000 0.000 0.233 99 D C 0.519 176.648 176.300 -0.285 0.000 1.348 99 D CA -0.248 53.553 54.000 -0.331 0.000 0.983 99 D CB 1.039 41.779 40.800 -0.100 0.000 1.416 99 D HN 0.481 nan 8.370 nan 0.000 0.558 100 M N 1.291 120.606 119.600 -0.475 0.000 2.159 100 M HA -0.138 4.342 4.480 0.000 0.000 0.263 100 M C 2.166 178.440 176.300 -0.044 0.000 1.063 100 M CA 1.223 56.380 55.300 -0.239 0.000 1.110 100 M CB -0.992 31.479 32.600 -0.215 0.000 1.374 100 M HN 0.515 nan 8.290 nan 0.000 0.411 101 S N 0.349 116.008 115.700 -0.069 0.000 2.370 101 S HA -0.178 4.292 4.470 0.000 0.000 0.226 101 S C 1.888 176.465 174.600 -0.038 0.000 1.033 101 S CA 1.214 59.386 58.200 -0.047 0.000 1.011 101 S CB -0.431 62.733 63.200 -0.061 0.000 0.852 101 S HN 0.470 nan 8.310 nan 0.000 0.457 102 K N -0.364 120.004 120.400 -0.055 0.000 2.148 102 K HA -0.037 4.283 4.320 0.000 0.000 0.204 102 K C 1.778 178.286 176.600 -0.154 0.000 1.050 102 K CA 1.334 57.553 56.287 -0.115 0.000 0.942 102 K CB -0.257 32.148 32.500 -0.157 0.000 0.724 102 K HN 0.545 nan 8.250 nan 0.000 0.446 103 W N 1.001 122.222 121.300 -0.131 0.000 2.418 103 W HA -0.067 4.594 4.660 0.001 0.000 0.292 103 W C 2.424 178.891 176.519 -0.088 0.000 1.213 103 W CA 0.581 57.860 57.345 -0.109 0.000 1.283 103 W CB -0.048 29.331 29.460 -0.134 0.000 1.119 103 W HN -0.009 nan 8.180 nan 0.000 0.542 104 R N 0.872 121.441 120.500 0.115 0.000 2.115 104 R HA -0.059 4.281 4.340 0.000 0.000 0.230 104 R C 2.132 178.435 176.300 0.005 0.000 1.111 104 R CA 1.695 57.824 56.100 0.047 0.000 0.976 104 R CB -0.876 29.431 30.300 0.013 0.000 0.870 104 R HN 0.049 nan 8.270 nan 0.000 0.445 105 A N 0.423 123.228 122.820 -0.025 0.000 1.933 105 A HA -0.146 4.174 4.320 0.000 0.000 0.218 105 A C 1.985 179.536 177.584 -0.056 0.000 1.175 105 A CA 1.543 53.550 52.037 -0.049 0.000 0.628 105 A CB -0.648 18.309 19.000 -0.071 0.000 0.814 105 A HN 0.375 nan 8.150 nan 0.000 0.444 106 L N -0.740 120.443 121.223 -0.067 0.000 2.072 106 L HA -0.054 4.287 4.340 0.000 0.000 0.205 106 L C 2.383 179.233 176.870 -0.033 0.000 1.079 106 L CA 2.774 57.570 54.840 -0.073 0.000 0.752 106 L CB -1.133 40.853 42.059 -0.121 0.000 0.906 106 L HN 0.302 nan 8.230 nan 0.000 0.436 107 T N 0.013 114.572 114.554 0.009 0.000 2.720 107 T HA -0.173 4.178 4.350 0.000 0.000 0.268 107 T C 1.941 176.633 174.700 -0.013 0.000 1.037 107 T CA 2.000 64.109 62.100 0.016 0.000 1.144 107 T CB -0.313 68.581 68.868 0.045 0.000 0.864 107 T HN 0.302 nan 8.240 nan 0.000 0.444 108 L N 0.630 121.842 121.223 -0.019 0.000 2.056 108 L HA -0.097 4.243 4.340 0.000 0.000 0.207 108 L C 2.832 179.672 176.870 -0.050 0.000 1.078 108 L CA 1.091 55.914 54.840 -0.028 0.000 0.749 108 L CB -0.430 41.615 42.059 -0.023 0.000 0.901 108 L HN 0.185 nan 8.230 nan 0.000 0.433 109 Q N 0.532 120.294 119.800 -0.063 0.000 2.124 109 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 109 Q C 1.914 177.834 176.000 -0.134 0.000 0.977 109 Q CA 1.672 57.422 55.803 -0.088 0.000 0.850 109 Q CB -0.013 28.673 28.738 -0.085 0.000 0.901 109 Q HN 0.486 nan 8.270 nan 0.000 0.429 110 E N -0.179 119.947 120.200 -0.123 0.000 2.047 110 E HA -0.158 4.192 4.350 0.000 0.000 0.191 110 E C 1.944 178.442 176.600 -0.169 0.000 0.987 110 E CA 1.175 57.475 56.400 -0.166 0.000 0.799 110 E CB -0.088 29.556 29.700 -0.093 0.000 0.752 110 E HN 0.302 nan 8.360 nan 0.000 0.449 111 K N 0.668 121.012 120.400 -0.094 0.000 2.152 111 K HA -0.122 4.199 4.320 0.000 0.000 0.206 111 K C 2.198 178.752 176.600 -0.078 0.000 1.048 111 K CA 0.991 57.239 56.287 -0.065 0.000 0.933 111 K CB -0.142 32.342 32.500 -0.027 0.000 0.721 111 K HN 0.063 nan 8.250 nan 0.000 0.447 112 A N 1.739 124.503 122.820 -0.094 0.000 1.877 112 A HA -0.105 4.215 4.320 0.000 0.000 0.216 112 A C 2.422 179.924 177.584 -0.138 0.000 1.186 112 A CA 1.804 53.788 52.037 -0.089 0.000 0.620 112 A CB -0.650 18.302 19.000 -0.079 0.000 0.822 112 A HN 0.322 nan 8.150 nan 0.000 0.443 113 A N -0.556 122.101 122.820 -0.272 0.000 1.972 113 A HA 0.146 4.467 4.320 0.000 0.000 0.219 113 A C 2.346 179.699 177.584 -0.385 0.000 1.169 113 A CA 1.868 53.601 52.037 -0.506 0.000 0.635 113 A CB -1.248 17.090 19.000 -1.105 0.000 0.810 113 A HN 0.689 nan 8.150 nan 0.000 0.446 114 G N 0.209 108.863 108.800 -0.243 0.000 2.404 114 G HA2 -0.167 3.794 3.960 0.000 0.000 0.215 114 G HA3 -0.167 3.794 3.960 0.000 0.000 0.215 114 G C 1.488 176.404 174.900 0.026 0.000 1.174 114 G CA 1.084 46.156 45.100 -0.047 0.000 0.780 114 G HN 0.479 nan 8.290 nan 0.000 0.537 115 I N 0.300 120.870 120.570 0.000 0.000 2.361 115 I HA -0.177 3.993 4.170 0.000 0.000 0.251 115 I C 2.786 178.935 176.117 0.052 0.000 1.133 115 I CA 1.124 62.441 61.300 0.027 0.000 1.413 115 I CB -0.141 37.867 38.000 0.013 0.000 1.073 115 I HN 0.174 nan 8.210 nan 0.000 0.424 116 Q N 1.123 120.951 119.800 0.047 0.000 2.119 116 Q HA -0.248 4.093 4.340 0.000 0.000 0.201 116 Q C 1.674 177.777 176.000 0.172 0.000 0.972 116 Q CA 1.901 57.760 55.803 0.094 0.000 0.847 116 Q CB -0.193 28.591 28.738 0.076 0.000 0.903 116 Q HN 0.474 nan 8.270 nan 0.000 0.433 117 D N -1.589 118.940 120.400 0.215 0.000 2.117 117 D HA -0.120 4.520 4.640 0.000 0.000 0.197 117 D C 1.569 178.003 176.300 0.222 0.000 0.987 117 D CA 1.257 55.422 54.000 0.275 0.000 0.829 117 D CB 0.137 41.139 40.800 0.336 0.000 0.961 117 D HN 0.169 nan 8.370 nan 0.000 0.460 118 V N -0.040 119.966 119.914 0.153 0.000 2.515 118 V HA -0.189 3.931 4.120 0.000 0.000 0.250 118 V C 2.442 178.597 176.094 0.102 0.000 1.058 118 V CA 1.888 64.254 62.300 0.112 0.000 1.064 118 V CB -0.733 31.136 31.823 0.078 0.000 0.675 118 V HN 0.298 nan 8.190 nan 0.000 0.461 119 T N -0.763 113.860 114.554 0.114 0.000 2.746 119 T HA -0.237 4.113 4.350 0.000 0.000 0.267 119 T C 1.759 176.533 174.700 0.123 0.000 1.039 119 T CA 2.097 64.257 62.100 0.101 0.000 1.142 119 T CB -0.358 68.569 68.868 0.099 0.000 0.866 119 T HN 0.570 nan 8.240 nan 0.000 0.444 120 Y N 1.905 122.237 120.300 0.054 0.000 2.145 120 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 120 Y C 2.598 178.523 175.900 0.042 0.000 1.145 120 Y CA 1.444 59.574 58.100 0.049 0.000 1.148 120 Y CB -0.482 38.010 38.460 0.054 0.000 0.981 120 Y HN 0.240 nan 8.280 nan 0.000 0.507 121 Q N -0.927 118.900 119.800 0.045 0.000 2.112 121 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 121 Q C 2.096 178.042 176.000 -0.089 0.000 0.987 121 Q CA 2.418 58.198 55.803 -0.039 0.000 0.858 121 Q CB -0.380 28.389 28.738 0.052 0.000 0.905 121 Q HN 0.460 nan 8.270 nan 0.000 0.420 122 T N 1.029 115.557 114.554 -0.042 0.000 2.788 122 T HA -0.138 4.212 4.350 0.000 0.000 0.268 122 T C 1.190 175.846 174.700 -0.074 0.000 1.044 122 T CA 1.367 63.444 62.100 -0.039 0.000 1.139 122 T CB -0.220 68.644 68.868 -0.006 0.000 0.867 122 T HN 0.238 nan 8.240 nan 0.000 0.454 123 D N 1.147 121.478 120.400 -0.115 0.000 2.178 123 D HA -0.050 4.590 4.640 0.000 0.000 0.202 123 D C 2.382 178.572 176.300 -0.183 0.000 0.974 123 D CA 0.807 54.728 54.000 -0.132 0.000 0.841 123 D CB -0.183 40.545 40.800 -0.121 0.000 0.953 123 D HN 0.502 nan 8.370 nan 0.000 0.478 124 Q N 0.407 120.023 119.800 -0.306 0.000 2.061 124 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 124 Q C 2.253 178.201 176.000 -0.086 0.000 0.984 124 Q CA 1.146 56.817 55.803 -0.221 0.000 0.846 124 Q CB -0.117 28.473 28.738 -0.247 0.000 0.902 124 Q HN 0.425 nan 8.270 nan 0.000 0.421 125 Q N -0.220 119.527 119.800 -0.089 0.000 2.050 125 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 125 Q C 2.223 178.189 176.000 -0.056 0.000 0.980 125 Q CA 1.855 57.617 55.803 -0.069 0.000 0.840 125 Q CB -0.178 28.526 28.738 -0.057 0.000 0.898 125 Q HN 0.449 nan 8.270 nan 0.000 0.424 126 T N 1.880 116.408 114.554 -0.044 0.000 2.737 126 T HA -0.185 4.165 4.350 0.000 0.000 0.269 126 T C 1.811 176.505 174.700 -0.009 0.000 1.040 126 T CA 1.170 63.255 62.100 -0.024 0.000 1.142 126 T CB -0.337 68.521 68.868 -0.017 0.000 0.861 126 T HN 0.117 nan 8.240 nan 0.000 0.456 127 L N 1.106 122.332 121.223 0.004 0.000 1.994 127 L HA 0.012 4.352 4.340 0.000 0.000 0.208 127 L C 2.242 179.138 176.870 0.042 0.000 1.071 127 L CA 1.472 56.346 54.840 0.055 0.000 0.745 127 L CB -0.724 41.401 42.059 0.110 0.000 0.892 127 L HN 0.260 nan 8.230 nan 0.000 0.431 128 I N -1.037 119.506 120.570 -0.046 0.000 2.118 128 I HA -0.346 3.824 4.170 0.000 0.000 0.241 128 I C 2.441 178.473 176.117 -0.141 0.000 1.070 128 I CA 1.666 62.811 61.300 -0.258 0.000 1.327 128 I CB -0.523 37.259 38.000 -0.363 0.000 1.034 128 I HN 0.340 nan 8.210 nan 0.000 0.405 129 L N 1.054 122.230 121.223 -0.079 0.000 2.046 129 L HA -0.208 4.132 4.340 0.000 0.000 0.208 129 L C 2.183 179.053 176.870 -0.000 0.000 1.077 129 L CA 1.903 56.723 54.840 -0.034 0.000 0.747 129 L CB -0.855 41.189 42.059 -0.024 0.000 0.896 129 L HN 0.224 nan 8.230 nan 0.000 0.432 130 N N -1.134 117.569 118.700 0.005 0.000 2.188 130 N HA -0.133 4.607 4.740 0.000 0.000 0.184 130 N C 1.645 177.175 175.510 0.033 0.000 1.018 130 N CA 1.743 54.808 53.050 0.025 0.000 0.858 130 N CB -0.415 38.089 38.487 0.028 0.000 0.989 130 N HN 0.421 nan 8.380 nan 0.000 0.426 131 T N 1.495 116.065 114.554 0.027 0.000 2.569 131 T HA -0.119 4.231 4.350 0.000 0.000 0.263 131 T C 2.032 176.727 174.700 -0.007 0.000 1.074 131 T CA 1.748 63.862 62.100 0.025 0.000 1.176 131 T CB -0.671 68.225 68.868 0.047 0.000 0.863 131 T HN 0.318 nan 8.240 nan 0.000 0.410 132 A N 1.472 124.270 122.820 -0.037 0.000 1.929 132 A HA -0.273 4.048 4.320 0.000 0.000 0.221 132 A C 2.537 180.227 177.584 0.176 0.000 1.211 132 A CA 2.712 54.759 52.037 0.016 0.000 0.657 132 A CB -1.633 17.443 19.000 0.127 0.000 0.827 132 A HN 0.546 nan 8.150 nan 0.000 0.462 133 T N -0.085 114.557 114.554 0.146 0.000 2.746 133 T HA 0.008 4.358 4.350 0.000 0.000 0.267 133 T C 2.210 176.974 174.700 0.106 0.000 1.039 133 T CA 1.759 63.949 62.100 0.150 0.000 1.142 133 T CB -0.479 68.442 68.868 0.087 0.000 0.866 133 T HN 0.677 nan 8.240 nan 0.000 0.444 134 A N 0.229 123.087 122.820 0.063 0.000 1.898 134 A HA -0.041 4.279 4.320 0.000 0.000 0.216 134 A C 2.080 179.663 177.584 -0.001 0.000 1.181 134 A CA 1.322 53.379 52.037 0.034 0.000 0.620 134 A CB -0.960 18.064 19.000 0.040 0.000 0.819 134 A HN 0.578 nan 8.150 nan 0.000 0.442 135 Y N -0.464 119.719 120.300 -0.195 0.000 2.089 135 Y HA -0.212 4.338 4.550 0.000 0.000 0.282 135 Y C 1.792 177.464 175.900 -0.380 0.000 1.139 135 Y CA 2.155 60.042 58.100 -0.355 0.000 1.123 135 Y CB -0.419 37.707 38.460 -0.557 0.000 0.980 135 Y HN 0.273 nan 8.280 nan 0.000 0.493 136 F N 0.282 120.252 119.950 0.032 0.000 2.641 136 F HA -0.077 4.450 4.527 0.000 0.000 0.298 136 F C 1.837 177.452 175.800 -0.308 0.000 1.146 136 F CA 1.140 59.010 58.000 -0.217 0.000 1.464 136 F CB -0.900 38.056 39.000 -0.075 0.000 1.101 136 F HN 0.168 nan 8.300 nan 0.000 0.585 137 N N -0.573 118.101 118.700 -0.043 0.000 2.290 137 N HA -0.071 4.670 4.740 0.000 0.000 0.179 137 N C 1.882 177.317 175.510 -0.125 0.000 1.016 137 N CA 0.508 53.518 53.050 -0.066 0.000 0.871 137 N CB 0.067 38.543 38.487 -0.018 0.000 0.987 137 N HN -0.030 nan 8.380 nan 0.000 0.431 138 V N 1.048 120.854 119.914 -0.181 0.000 2.358 138 V HA -0.137 3.983 4.120 0.000 0.000 0.246 138 V C 2.082 178.030 176.094 -0.244 0.000 1.047 138 V CA 1.206 63.386 62.300 -0.199 0.000 1.035 138 V CB -0.451 31.228 31.823 -0.241 0.000 0.658 138 V HN 0.348 nan 8.190 nan 0.000 0.452 139 L N 0.245 121.246 121.223 -0.370 0.000 2.131 139 L HA -0.183 4.157 4.340 0.000 0.000 0.210 139 L C 2.379 179.069 176.870 -0.301 0.000 1.092 139 L CA 1.818 56.432 54.840 -0.376 0.000 0.759 139 L CB -0.600 41.134 42.059 -0.541 0.000 0.903 139 L HN 0.430 nan 8.230 nan 0.000 0.435 140 N N 0.068 118.572 118.700 -0.326 0.000 2.216 140 N HA -0.089 4.651 4.740 0.000 0.000 0.183 140 N C 1.743 177.249 175.510 -0.007 0.000 1.017 140 N CA 1.215 54.200 53.050 -0.108 0.000 0.861 140 N CB 0.056 38.496 38.487 -0.077 0.000 0.986 140 N HN 0.236 nan 8.380 nan 0.000 0.428 141 A N 0.545 123.337 122.820 -0.046 0.000 2.015 141 A HA -0.014 4.306 4.320 0.000 0.000 0.219 141 A C 1.963 179.539 177.584 -0.013 0.000 1.163 141 A CA 0.658 52.682 52.037 -0.021 0.000 0.646 141 A CB -0.481 18.498 19.000 -0.035 0.000 0.806 141 A HN 0.256 nan 8.150 nan 0.000 0.448 142 I N 0.720 121.272 120.570 -0.030 0.000 2.076 142 I HA -0.233 3.937 4.170 0.000 0.000 0.237 142 I C 1.962 178.087 176.117 0.013 0.000 1.059 142 I CA 1.905 63.191 61.300 -0.024 0.000 1.317 142 I CB -1.656 36.320 38.000 -0.040 0.000 1.037 142 I HN 0.263 nan 8.210 nan 0.000 0.398 143 D N 0.944 121.395 120.400 0.085 0.000 2.116 143 D HA -0.146 4.494 4.640 0.000 0.000 0.193 143 D C 2.382 178.851 176.300 0.282 0.000 0.998 143 D CA 1.026 55.145 54.000 0.199 0.000 0.836 143 D CB -0.459 40.563 40.800 0.371 0.000 0.951 143 D HN 0.100 nan 8.370 nan 0.000 0.449 144 V N 0.608 120.629 119.914 0.179 0.000 2.392 144 V HA -0.223 3.897 4.120 0.000 0.000 0.249 144 V C 2.309 178.460 176.094 0.095 0.000 1.059 144 V CA 1.238 63.620 62.300 0.135 0.000 1.051 144 V CB -0.411 31.449 31.823 0.061 0.000 0.658 144 V HN 0.157 nan 8.190 nan 0.000 0.455 145 L N 0.325 121.573 121.223 0.042 0.000 2.034 145 L HA -0.065 4.275 4.340 0.000 0.000 0.203 145 L C 2.732 179.585 176.870 -0.030 0.000 1.074 145 L CA 2.376 57.214 54.840 -0.004 0.000 0.748 145 L CB -1.015 41.031 42.059 -0.023 0.000 0.905 145 L HN 0.363 nan 8.230 nan 0.000 0.439 146 S N -1.241 114.417 115.700 -0.068 0.000 2.389 146 S HA -0.322 4.149 4.470 0.000 0.000 0.231 146 S C 2.059 176.538 174.600 -0.202 0.000 1.052 146 S CA 2.133 60.232 58.200 -0.170 0.000 1.053 146 S CB -0.674 62.364 63.200 -0.271 0.000 0.886 146 S HN 0.581 nan 8.310 nan 0.000 0.456 147 Y N 1.710 121.995 120.300 -0.024 0.000 2.337 147 Y HA 0.071 4.621 4.550 0.000 0.000 0.293 147 Y C 3.042 178.840 175.900 -0.170 0.000 1.123 147 Y CA 1.394 59.472 58.100 -0.038 0.000 1.201 147 Y CB -1.019 37.475 38.460 0.058 0.000 1.011 147 Y HN 0.309 nan 8.280 nan 0.000 0.545 148 T N -0.254 114.308 114.554 0.013 0.000 2.788 148 T HA -0.214 4.136 4.350 0.000 0.000 0.268 148 T C 1.658 176.269 174.700 -0.148 0.000 1.044 148 T CA 1.602 63.655 62.100 -0.079 0.000 1.139 148 T CB -0.272 68.561 68.868 -0.058 0.000 0.867 148 T HN 0.426 nan 8.240 nan 0.000 0.454 149 Q N 0.898 120.621 119.800 -0.128 0.000 2.123 149 Q HA 0.146 4.486 4.340 0.000 0.000 0.199 149 Q C 2.698 178.604 176.000 -0.157 0.000 0.966 149 Q CA 1.190 56.914 55.803 -0.132 0.000 0.845 149 Q CB -0.303 28.374 28.738 -0.100 0.000 0.907 149 Q HN 0.568 nan 8.270 nan 0.000 0.439 150 A N 0.755 123.456 122.820 -0.199 0.000 2.121 150 A HA -0.178 4.142 4.320 0.000 0.000 0.218 150 A C 1.911 179.166 177.584 -0.550 0.000 1.154 150 A CA 0.988 52.877 52.037 -0.248 0.000 0.679 150 A CB -0.219 18.704 19.000 -0.129 0.000 0.795 150 A HN 0.305 nan 8.150 nan 0.000 0.458 151 Q N -0.636 118.770 119.800 -0.656 0.000 2.354 151 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 151 Q C 1.992 177.852 176.000 -0.235 0.000 0.933 151 Q CA 1.053 56.495 55.803 -0.602 0.000 0.901 151 Q CB 0.020 28.478 28.738 -0.465 0.000 1.007 151 Q HN 0.719 nan 8.270 nan 0.000 0.495 152 K N 0.361 120.646 120.400 -0.193 0.000 2.137 152 K HA -0.091 4.229 4.320 0.000 0.000 0.202 152 K C 1.457 178.083 176.600 0.043 0.000 1.052 152 K CA 0.980 57.189 56.287 -0.131 0.000 0.961 152 K CB 0.225 32.601 32.500 -0.207 0.000 0.741 152 K HN 0.137 nan 8.250 nan 0.000 0.452 153 E N 0.088 120.297 120.200 0.015 0.000 2.112 153 E HA -0.085 4.265 4.350 0.000 0.000 0.190 153 E C 1.894 178.580 176.600 0.143 0.000 0.979 153 E CA 0.742 57.207 56.400 0.108 0.000 0.814 153 E CB 0.022 29.755 29.700 0.054 0.000 0.762 153 E HN 0.381 nan 8.360 nan 0.000 0.460 154 A N 1.772 124.638 122.820 0.076 0.000 1.908 154 A HA -0.173 4.147 4.320 0.000 0.000 0.218 154 A C 2.230 179.881 177.584 0.112 0.000 1.181 154 A CA 1.412 53.510 52.037 0.102 0.000 0.627 154 A CB -0.789 18.288 19.000 0.128 0.000 0.818 154 A HN 0.427 nan 8.150 nan 0.000 0.445 155 I N -4.884 115.769 120.570 0.139 0.000 3.684 155 I HA 0.133 4.304 4.170 0.000 0.000 0.304 155 I C 1.949 178.214 176.117 0.247 0.000 1.278 155 I CA 0.579 61.976 61.300 0.161 0.000 1.272 155 I CB -0.116 37.978 38.000 0.158 0.000 1.029 155 I HN 0.216 nan 8.210 nan 0.000 0.458 156 Y N 2.326 122.702 120.300 0.127 0.000 2.262 156 Y HA 0.117 4.667 4.550 0.001 0.000 0.295 156 Y C 2.532 178.427 175.900 -0.008 0.000 1.121 156 Y CA 1.028 59.143 58.100 0.024 0.000 1.144 156 Y CB -0.157 38.361 38.460 0.097 0.000 1.043 156 Y HN 0.005 nan 8.280 nan 0.000 0.528 157 R N 0.101 120.627 120.500 0.043 0.000 2.097 157 R HA -0.269 4.072 4.340 0.000 0.000 0.236 157 R C 2.281 178.550 176.300 -0.052 0.000 1.135 157 R CA 2.172 58.252 56.100 -0.033 0.000 0.934 157 R CB -0.684 29.642 30.300 0.043 0.000 0.846 157 R HN 0.369 nan 8.270 nan 0.000 0.431 158 Q N 0.309 120.104 119.800 -0.008 0.000 2.103 158 Q HA -0.255 4.085 4.340 0.000 0.000 0.213 158 Q C 2.125 178.093 176.000 -0.054 0.000 1.008 158 Q CA 2.099 57.878 55.803 -0.039 0.000 0.879 158 Q CB -0.263 28.445 28.738 -0.050 0.000 0.946 158 Q HN 0.213 nan 8.270 nan 0.000 0.413 159 L N 0.370 121.533 121.223 -0.101 0.000 2.005 159 L HA -0.198 4.142 4.340 0.000 0.000 0.207 159 L C 1.586 178.347 176.870 -0.181 0.000 1.072 159 L CA 1.945 56.695 54.840 -0.150 0.000 0.744 159 L CB -0.443 41.483 42.059 -0.221 0.000 0.895 159 L HN 0.195 nan 8.230 nan 0.000 0.433 160 D N -0.415 119.798 120.400 -0.311 0.000 2.088 160 D HA -0.223 4.417 4.640 0.000 0.000 0.191 160 D C 1.761 178.004 176.300 -0.094 0.000 0.992 160 D CA 1.337 55.181 54.000 -0.260 0.000 0.831 160 D CB -0.277 40.303 40.800 -0.367 0.000 0.973 160 D HN 0.437 nan 8.370 nan 0.000 0.447 161 Q N -0.306 119.466 119.800 -0.047 0.000 2.362 161 Q HA 0.018 4.358 4.340 0.000 0.000 0.210 161 Q C 0.473 176.549 176.000 0.127 0.000 0.924 161 Q CA 0.386 56.214 55.803 0.041 0.000 0.982 161 Q CB 0.098 28.880 28.738 0.073 0.000 1.028 161 Q HN 0.177 nan 8.270 nan 0.000 0.482 162 T N -2.287 112.326 114.554 0.098 0.000 3.250 162 T HA -0.053 4.298 4.350 0.000 0.000 0.265 162 T C 1.806 176.587 174.700 0.135 0.000 0.973 162 T CA 0.765 62.961 62.100 0.160 0.000 1.040 162 T CB 0.194 69.156 68.868 0.157 0.000 1.167 162 T HN 0.430 nan 8.240 nan 0.000 0.471 163 T N 1.704 116.313 114.554 0.092 0.000 2.929 163 T HA -0.082 4.268 4.350 0.000 0.000 0.271 163 T C 1.812 176.606 174.700 0.158 0.000 1.085 163 T CA 0.966 63.172 62.100 0.176 0.000 1.125 163 T CB -0.344 68.582 68.868 0.097 0.000 0.874 163 T HN 0.350 nan 8.240 nan 0.000 0.494 164 Q N 0.884 120.729 119.800 0.074 0.000 2.050 164 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 164 Q C 2.647 178.668 176.000 0.035 0.000 0.980 164 Q CA 1.263 57.088 55.803 0.037 0.000 0.840 164 Q CB -0.164 28.581 28.738 0.012 0.000 0.898 164 Q HN 0.522 nan 8.270 nan 0.000 0.424 165 R N -0.389 120.144 120.500 0.055 0.000 2.153 165 R HA -0.071 4.270 4.340 0.000 0.000 0.218 165 R C 2.050 178.394 176.300 0.074 0.000 1.072 165 R CA 0.786 56.907 56.100 0.035 0.000 0.990 165 R CB -0.180 30.124 30.300 0.006 0.000 0.889 165 R HN 0.214 nan 8.270 nan 0.000 0.452 166 F N 2.326 122.269 119.950 -0.011 0.000 2.134 166 F HA -0.159 4.369 4.527 0.000 0.000 0.299 166 F C 1.477 177.271 175.800 -0.009 0.000 1.097 166 F CA 1.466 59.463 58.000 -0.004 0.000 1.264 166 F CB -0.307 38.694 39.000 0.003 0.000 1.001 166 F HN -0.093 nan 8.300 nan 0.000 0.479 167 N N 0.625 119.083 118.700 -0.403 0.000 2.166 167 N HA -0.126 4.614 4.740 0.000 0.000 0.186 167 N C 1.829 177.174 175.510 -0.275 0.000 1.019 167 N CA 1.875 54.648 53.050 -0.463 0.000 0.856 167 N CB -0.631 37.715 38.487 -0.235 0.000 0.993 167 N HN 0.329 nan 8.380 nan 0.000 0.426 168 V N -0.192 119.629 119.914 -0.155 0.000 2.450 168 V HA 0.216 4.336 4.120 0.000 0.000 0.222 168 V C 1.929 177.972 176.094 -0.084 0.000 1.102 168 V CA 1.473 63.712 62.300 -0.101 0.000 1.102 168 V CB -1.217 30.568 31.823 -0.064 0.000 0.715 168 V HN 0.281 nan 8.190 nan 0.000 0.491 169 G N -0.184 108.585 108.800 -0.052 0.000 2.935 169 G HA2 0.250 4.210 3.960 0.000 0.000 0.157 169 G HA3 0.250 4.210 3.960 0.000 0.000 0.157 169 G C -0.009 174.886 174.900 -0.008 0.000 1.712 169 G CA -0.718 44.362 45.100 -0.033 0.000 1.071 169 G HN 0.341 nan 8.290 nan 0.000 0.539 170 L N 0.805 122.030 121.223 0.004 0.000 2.852 170 L HA -0.003 4.337 4.340 0.000 0.000 0.281 170 L C 0.891 177.817 176.870 0.093 0.000 1.110 170 L CA -0.259 54.600 54.840 0.031 0.000 1.030 170 L CB 0.027 42.094 42.059 0.014 0.000 1.405 170 L HN 0.143 nan 8.230 nan 0.000 0.464 171 V N 5.397 125.369 119.914 0.098 0.000 2.509 171 V HA 0.089 4.210 4.120 0.000 0.000 0.297 171 V C 1.054 177.284 176.094 0.227 0.000 1.014 171 V CA 0.856 63.266 62.300 0.183 0.000 1.127 171 V CB 0.995 32.887 31.823 0.115 0.000 0.925 171 V HN 0.843 nan 8.190 nan 0.000 0.480 172 A N 7.737 130.783 122.820 0.376 0.000 2.749 172 A HA 0.368 4.689 4.320 0.000 0.000 0.299 172 A C 1.253 178.768 177.584 -0.115 0.000 1.105 172 A CA -0.361 51.737 52.037 0.103 0.000 0.987 172 A CB -0.097 18.928 19.000 0.042 0.000 1.180 172 A HN 0.725 nan 8.150 nan 0.000 0.528 173 I N 0.115 120.731 120.570 0.076 0.000 2.264 173 I HA -0.170 4.000 4.170 0.000 0.000 0.248 173 I C 2.562 178.644 176.117 -0.059 0.000 1.111 173 I CA 2.444 63.746 61.300 0.004 0.000 1.382 173 I CB -0.777 37.322 38.000 0.166 0.000 1.060 173 I HN 0.463 nan 8.210 nan 0.000 0.418 174 T N -0.157 114.386 114.554 -0.018 0.000 3.067 174 T HA -0.051 4.300 4.350 0.000 0.000 0.261 174 T C 1.074 175.753 174.700 -0.036 0.000 1.110 174 T CA 1.054 63.143 62.100 -0.018 0.000 1.113 174 T CB -0.124 68.748 68.868 0.006 0.000 0.917 174 T HN 0.499 nan 8.240 nan 0.000 0.499 175 D N -0.007 120.361 120.400 -0.054 0.000 2.540 175 D HA 0.126 4.767 4.640 0.000 0.000 0.229 175 D C 1.286 177.538 176.300 -0.081 0.000 1.250 175 D CA -0.081 53.892 54.000 -0.046 0.000 0.817 175 D CB -0.032 40.764 40.800 -0.006 0.000 1.060 175 D HN 0.342 nan 8.370 nan 0.000 0.508 176 V N 0.445 120.256 119.914 -0.172 0.000 3.307 176 V HA -0.051 4.070 4.120 0.000 0.000 0.253 176 V C 1.851 177.842 176.094 -0.172 0.000 1.149 176 V CA 0.924 63.093 62.300 -0.217 0.000 1.112 176 V CB 0.526 32.085 31.823 -0.441 0.000 0.777 176 V HN -0.004 nan 8.190 nan 0.000 0.464 177 Q N -0.032 119.679 119.800 -0.148 0.000 2.187 177 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 177 Q C 1.988 177.960 176.000 -0.047 0.000 0.957 177 Q CA 1.563 57.313 55.803 -0.088 0.000 0.857 177 Q CB -0.566 28.129 28.738 -0.071 0.000 0.929 177 Q HN 0.770 nan 8.270 nan 0.000 0.453 178 N N 0.181 118.855 118.700 -0.044 0.000 2.188 178 N HA -0.109 4.631 4.740 0.000 0.000 0.184 178 N C 1.591 177.096 175.510 -0.009 0.000 1.018 178 N CA 0.925 53.962 53.050 -0.020 0.000 0.858 178 N CB 0.189 38.665 38.487 -0.019 0.000 0.989 178 N HN 0.161 nan 8.380 nan 0.000 0.426 179 A N 1.002 123.809 122.820 -0.023 0.000 2.015 179 A HA -0.070 4.250 4.320 0.000 0.000 0.219 179 A C 2.193 179.795 177.584 0.031 0.000 1.163 179 A CA 0.761 52.795 52.037 -0.006 0.000 0.646 179 A CB -0.373 18.607 19.000 -0.034 0.000 0.806 179 A HN 0.293 nan 8.150 nan 0.000 0.448 180 R N -0.821 119.683 120.500 0.007 0.000 2.119 180 R HA 0.084 4.425 4.340 0.000 0.000 0.222 180 R C 2.251 178.604 176.300 0.089 0.000 1.088 180 R CA 0.992 57.115 56.100 0.037 0.000 0.984 180 R CB -0.220 30.072 30.300 -0.012 0.000 0.884 180 R HN 0.459 nan 8.270 nan 0.000 0.447 181 A N 0.169 123.019 122.820 0.050 0.000 1.929 181 A HA -0.180 4.140 4.320 0.000 0.000 0.216 181 A C 1.973 179.590 177.584 0.055 0.000 1.176 181 A CA 1.104 53.169 52.037 0.046 0.000 0.628 181 A CB -0.360 18.652 19.000 0.020 0.000 0.816 181 A HN 0.330 nan 8.150 nan 0.000 0.444 182 Q N -1.505 118.330 119.800 0.058 0.000 2.096 182 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 182 Q C 1.834 177.882 176.000 0.080 0.000 0.982 182 Q CA 2.295 58.131 55.803 0.055 0.000 0.850 182 Q CB -0.484 28.284 28.738 0.051 0.000 0.901 182 Q HN 0.761 nan 8.270 nan 0.000 0.422 183 Y N 0.342 120.640 120.300 -0.002 0.000 2.293 183 Y HA -0.174 4.376 4.550 0.000 0.000 0.291 183 Y C 1.370 177.266 175.900 -0.007 0.000 1.137 183 Y CA 1.767 59.870 58.100 0.005 0.000 1.202 183 Y CB 0.023 38.505 38.460 0.036 0.000 0.990 183 Y HN 0.205 nan 8.280 nan 0.000 0.537 184 D N -0.959 119.504 120.400 0.106 0.000 2.183 184 D HA -0.133 4.507 4.640 0.000 0.000 0.203 184 D C 2.250 178.519 176.300 -0.053 0.000 0.969 184 D CA 1.909 55.926 54.000 0.028 0.000 0.842 184 D CB -0.382 40.460 40.800 0.069 0.000 0.957 184 D HN 0.520 nan 8.370 nan 0.000 0.484 185 T N -1.644 112.884 114.554 -0.043 0.000 2.951 185 T HA -0.057 4.293 4.350 0.000 0.000 0.268 185 T C 1.978 176.623 174.700 -0.092 0.000 1.073 185 T CA 0.362 62.430 62.100 -0.053 0.000 1.134 185 T CB -0.453 68.397 68.868 -0.029 0.000 0.884 185 T HN -0.010 nan 8.240 nan 0.000 0.479 186 V N 0.522 120.351 119.914 -0.142 0.000 3.380 186 V HA 0.219 4.339 4.120 0.000 0.000 0.268 186 V C 2.037 177.988 176.094 -0.239 0.000 1.168 186 V CA 0.703 62.893 62.300 -0.184 0.000 1.156 186 V CB -0.655 31.045 31.823 -0.205 0.000 0.785 186 V HN 0.505 nan 8.190 nan 0.000 0.487 187 L N -0.290 120.778 121.223 -0.259 0.000 2.102 187 L HA 0.085 4.425 4.340 0.000 0.000 0.202 187 L C 2.714 179.506 176.870 -0.129 0.000 1.076 187 L CA 1.345 56.052 54.840 -0.222 0.000 0.761 187 L CB -0.719 41.211 42.059 -0.214 0.000 0.921 187 L HN 0.344 nan 8.230 nan 0.000 0.444 188 A N 0.090 122.851 122.820 -0.098 0.000 2.019 188 A HA -0.198 4.122 4.320 0.000 0.000 0.219 188 A C 1.975 179.522 177.584 -0.062 0.000 1.164 188 A CA 1.728 53.726 52.037 -0.065 0.000 0.644 188 A CB -0.497 18.474 19.000 -0.048 0.000 0.805 188 A HN 0.413 nan 8.150 nan 0.000 0.449 189 N N -0.347 118.308 118.700 -0.074 0.000 2.171 189 N HA -0.110 4.630 4.740 0.000 0.000 0.184 189 N C 1.714 177.184 175.510 -0.066 0.000 1.021 189 N CA 1.287 54.299 53.050 -0.064 0.000 0.854 189 N CB -0.354 38.093 38.487 -0.066 0.000 0.994 189 N HN 0.676 nan 8.380 nan 0.000 0.426 190 E N 0.625 120.772 120.200 -0.089 0.000 2.150 190 E HA -0.123 4.227 4.350 0.000 0.000 0.193 190 E C 1.936 178.496 176.600 -0.066 0.000 0.985 190 E CA 0.241 56.591 56.400 -0.084 0.000 0.814 190 E CB 0.010 29.641 29.700 -0.114 0.000 0.752 190 E HN 0.169 nan 8.360 nan 0.000 0.466 191 L N 0.884 122.068 121.223 -0.065 0.000 1.944 191 L HA -0.229 4.111 4.340 0.000 0.000 0.218 191 L C 2.425 179.272 176.870 -0.038 0.000 1.075 191 L CA 2.468 57.278 54.840 -0.050 0.000 0.767 191 L CB -0.885 41.145 42.059 -0.048 0.000 0.890 191 L HN 0.067 nan 8.230 nan 0.000 0.434 192 T N 0.082 114.615 114.554 -0.035 0.000 2.699 192 T HA -0.270 4.081 4.350 0.000 0.000 0.268 192 T C 1.869 176.554 174.700 -0.024 0.000 1.036 192 T CA 1.486 63.570 62.100 -0.026 0.000 1.147 192 T CB -0.720 68.133 68.868 -0.024 0.000 0.862 192 T HN 0.585 nan 8.240 nan 0.000 0.446 193 A N 1.852 124.656 122.820 -0.028 0.000 1.883 193 A HA -0.187 4.134 4.320 0.000 0.000 0.217 193 A C 2.383 179.954 177.584 -0.022 0.000 1.186 193 A CA 1.728 53.752 52.037 -0.023 0.000 0.624 193 A CB -0.589 18.396 19.000 -0.026 0.000 0.822 193 A HN 0.462 nan 8.150 nan 0.000 0.444 194 R N -0.877 119.606 120.500 -0.028 0.000 2.105 194 R HA -0.170 4.171 4.340 0.000 0.000 0.239 194 R C 2.147 178.437 176.300 -0.017 0.000 1.135 194 R CA 1.560 57.645 56.100 -0.024 0.000 0.967 194 R CB -0.389 29.893 30.300 -0.029 0.000 0.861 194 R HN 0.599 nan 8.270 nan 0.000 0.442 195 N N 0.846 119.536 118.700 -0.017 0.000 2.171 195 N HA -0.098 4.643 4.740 0.000 0.000 0.184 195 N C 0.917 176.422 175.510 -0.009 0.000 1.021 195 N CA 1.320 54.362 53.050 -0.013 0.000 0.854 195 N CB -0.173 38.306 38.487 -0.014 0.000 0.994 195 N HN 0.230 nan 8.380 nan 0.000 0.426 196 N N -0.410 118.284 118.700 -0.010 0.000 2.573 196 N HA -0.090 4.650 4.740 0.000 0.000 0.187 196 N C 1.020 176.524 175.510 -0.010 0.000 1.107 196 N CA 0.051 53.096 53.050 -0.009 0.000 0.918 196 N CB 0.111 38.593 38.487 -0.009 0.000 0.966 196 N HN 0.166 nan 8.380 nan 0.000 0.448 197 L N 0.769 121.986 121.223 -0.010 0.000 2.168 197 L HA 0.036 4.376 4.340 0.000 0.000 0.203 197 L C 1.302 178.174 176.870 0.003 0.000 1.078 197 L CA 1.638 56.471 54.840 -0.011 0.000 0.780 197 L CB -0.353 41.698 42.059 -0.013 0.000 0.939 197 L HN 0.049 nan 8.230 nan 0.000 0.451 198 D N -0.260 120.145 120.400 0.008 0.000 2.097 198 D HA -0.186 4.455 4.640 0.000 0.000 0.197 198 D C 1.737 178.049 176.300 0.020 0.000 0.984 198 D CA 1.729 55.742 54.000 0.020 0.000 0.826 198 D CB -0.387 40.418 40.800 0.009 0.000 0.973 198 D HN 0.460 nan 8.370 nan 0.000 0.460 199 N N 0.856 119.562 118.700 0.010 0.000 2.223 199 N HA -0.078 4.663 4.740 0.000 0.000 0.185 199 N C 1.730 177.248 175.510 0.013 0.000 1.016 199 N CA 1.041 54.097 53.050 0.010 0.000 0.863 199 N CB -0.017 38.472 38.487 0.004 0.000 0.983 199 N HN 0.105 nan 8.380 nan 0.000 0.429 200 A N 0.197 123.020 122.820 0.007 0.000 2.067 200 A HA 0.032 4.352 4.320 0.000 0.000 0.217 200 A C 2.156 179.746 177.584 0.009 0.000 1.156 200 A CA 0.692 52.729 52.037 0.000 0.000 0.683 200 A CB -0.131 18.857 19.000 -0.019 0.000 0.808 200 A HN 0.098 nan 8.150 nan 0.000 0.455 201 V N -0.206 119.725 119.914 0.029 0.000 2.446 201 V HA -0.090 4.030 4.120 0.000 0.000 0.244 201 V C 2.347 178.494 176.094 0.088 0.000 1.039 201 V CA 1.538 63.877 62.300 0.064 0.000 1.045 201 V CB -0.520 31.363 31.823 0.101 0.000 0.681 201 V HN 0.428 nan 8.190 nan 0.000 0.459 202 E N 0.083 120.324 120.200 0.069 0.000 2.160 202 E HA -0.270 4.080 4.350 0.000 0.000 0.195 202 E C 2.120 178.750 176.600 0.051 0.000 0.991 202 E CA 1.236 57.670 56.400 0.058 0.000 0.810 202 E CB -0.210 29.510 29.700 0.033 0.000 0.742 202 E HN 0.565 nan 8.360 nan 0.000 0.466 203 Q N 0.444 120.270 119.800 0.043 0.000 2.020 203 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 203 Q C 2.150 178.182 176.000 0.052 0.000 0.982 203 Q CA 0.946 56.772 55.803 0.038 0.000 0.838 203 Q CB -0.382 28.372 28.738 0.027 0.000 0.899 203 Q HN 0.248 nan 8.270 nan 0.000 0.423 204 L N 0.267 121.528 121.223 0.063 0.000 2.131 204 L HA -0.114 4.226 4.340 0.000 0.000 0.210 204 L C 2.263 179.210 176.870 0.128 0.000 1.092 204 L CA 1.715 56.609 54.840 0.090 0.000 0.759 204 L CB -0.413 41.700 42.059 0.089 0.000 0.903 204 L HN 0.152 nan 8.230 nan 0.000 0.435 205 R N -0.756 119.815 120.500 0.119 0.000 2.070 205 R HA -0.230 4.110 4.340 0.000 0.000 0.232 205 R C 2.360 178.704 176.300 0.074 0.000 1.138 205 R CA 1.964 58.127 56.100 0.104 0.000 0.936 205 R CB -0.435 29.918 30.300 0.087 0.000 0.839 205 R HN 0.561 nan 8.270 nan 0.000 0.429 206 Q N 0.451 120.285 119.800 0.057 0.000 2.082 206 Q HA -0.224 4.116 4.340 0.000 0.000 0.211 206 Q C 2.075 178.104 176.000 0.047 0.000 1.002 206 Q CA 2.542 58.371 55.803 0.043 0.000 0.868 206 Q CB -0.223 28.536 28.738 0.036 0.000 0.931 206 Q HN 0.489 nan 8.270 nan 0.000 0.414 207 I N -0.857 119.748 120.570 0.058 0.000 2.315 207 I HA -0.206 3.965 4.170 0.000 0.000 0.248 207 I C 2.313 178.471 176.117 0.070 0.000 1.117 207 I CA 1.471 62.807 61.300 0.061 0.000 1.404 207 I CB -0.118 37.921 38.000 0.065 0.000 1.071 207 I HN 0.273 nan 8.210 nan 0.000 0.419 208 T N -1.122 113.486 114.554 0.091 0.000 2.990 208 T HA 0.218 4.569 4.350 0.000 0.000 0.250 208 T C 1.247 175.989 174.700 0.071 0.000 1.041 208 T CA 0.703 62.867 62.100 0.108 0.000 1.010 208 T CB 0.144 69.139 68.868 0.212 0.000 1.003 208 T HN 0.544 nan 8.240 nan 0.000 0.499 209 G N 2.151 110.981 108.800 0.050 0.000 2.176 209 G HA2 -0.194 3.767 3.960 0.000 0.000 0.252 209 G HA3 -0.194 3.767 3.960 0.000 0.000 0.252 209 G C -0.285 174.602 174.900 -0.021 0.000 1.024 209 G CA 0.051 45.160 45.100 0.016 0.000 0.755 209 G HN 0.555 nan 8.290 nan 0.000 0.507 210 N N -1.067 117.608 118.700 -0.042 0.000 2.287 210 N HA 0.439 5.179 4.740 0.000 0.000 0.289 210 N C -1.002 174.375 175.510 -0.222 0.000 1.066 210 N CA -0.644 52.268 53.050 -0.231 0.000 0.841 210 N CB 1.599 39.757 38.487 -0.548 0.000 1.599 210 N HN 0.235 nan 8.380 nan 0.000 0.476 211 Y N 1.886 121.995 120.300 -0.318 0.000 2.304 211 Y HA 0.421 4.971 4.550 0.001 0.000 0.328 211 Y C -1.230 174.439 175.900 -0.385 0.000 1.123 211 Y CA -0.231 57.738 58.100 -0.218 0.000 1.218 211 Y CB 0.397 38.785 38.460 -0.120 0.000 1.207 211 Y HN 0.417 nan 8.280 nan 0.000 0.495 212 Y N 7.939 127.840 120.300 -0.665 0.000 2.331 212 Y HA 0.334 4.884 4.550 0.000 0.000 0.334 212 Y C -1.732 173.655 175.900 -0.855 0.000 0.960 212 Y CA -2.255 55.474 58.100 -0.618 0.000 1.130 212 Y CB 1.673 39.967 38.460 -0.276 0.000 1.164 212 Y HN 0.515 nan 8.280 nan 0.000 0.458 213 P HA -0.042 nan 4.420 nan 0.000 0.217 213 P C -0.319 176.906 177.300 -0.126 0.000 1.154 213 P CA 1.148 64.065 63.100 -0.306 0.000 0.841 213 P CB 1.032 32.649 31.700 -0.137 0.000 0.790 214 E N 0.115 120.272 120.200 -0.073 0.000 2.183 214 E HA 0.559 4.909 4.350 0.000 0.000 0.271 214 E C -0.537 176.028 176.600 -0.058 0.000 0.919 214 E CA -0.654 55.719 56.400 -0.045 0.000 0.781 214 E CB 2.114 31.806 29.700 -0.012 0.000 1.140 214 E HN 0.100 nan 8.360 nan 0.000 0.402 215 L N 1.104 122.267 121.223 -0.100 0.000 2.422 215 L HA 0.497 4.837 4.340 0.000 0.000 0.264 215 L C -0.363 176.462 176.870 -0.075 0.000 0.984 215 L CA -1.102 53.648 54.840 -0.151 0.000 0.819 215 L CB 2.119 43.945 42.059 -0.389 0.000 1.330 215 L HN 0.545 nan 8.230 nan 0.000 0.410 216 A N 2.141 124.985 122.820 0.039 0.000 2.451 216 A HA 0.640 4.960 4.320 0.000 0.000 0.266 216 A C 0.246 177.902 177.584 0.121 0.000 1.119 216 A CA 0.087 52.183 52.037 0.099 0.000 0.786 216 A CB 0.337 19.423 19.000 0.144 0.000 1.061 216 A HN 0.762 nan 8.150 nan 0.000 0.503 217 A N 2.382 125.264 122.820 0.103 0.000 2.256 217 A HA 0.643 4.963 4.320 0.000 0.000 0.318 217 A C 0.004 177.725 177.584 0.228 0.000 1.103 217 A CA -0.636 51.499 52.037 0.163 0.000 0.860 217 A CB 0.322 19.390 19.000 0.112 0.000 1.182 217 A HN 1.309 nan 8.150 nan 0.000 0.501 218 L N 1.001 122.405 121.223 0.301 0.000 2.456 218 L HA 0.143 4.483 4.340 0.000 0.000 0.272 218 L C 0.515 177.455 176.870 0.117 0.000 1.189 218 L CA 0.431 55.407 54.840 0.228 0.000 0.846 218 L CB 0.153 42.283 42.059 0.119 0.000 1.111 218 L HN 0.746 nan 8.230 nan 0.000 0.475 219 N N 3.555 122.333 118.700 0.129 0.000 2.527 219 N HA 0.143 4.883 4.740 0.000 0.000 0.236 219 N C 1.088 176.653 175.510 0.091 0.000 0.999 219 N CA -0.150 52.956 53.050 0.093 0.000 0.935 219 N CB 1.024 39.570 38.487 0.098 0.000 1.132 219 N HN 0.706 nan 8.380 nan 0.000 0.511 220 V N 1.797 121.728 119.914 0.028 0.000 2.392 220 V HA -0.208 3.912 4.120 0.000 0.000 0.249 220 V C 1.611 177.746 176.094 0.069 0.000 1.059 220 V CA 1.454 63.755 62.300 0.002 0.000 1.051 220 V CB -0.522 31.265 31.823 -0.060 0.000 0.658 220 V HN 0.615 nan 8.190 nan 0.000 0.455 221 E N 1.287 121.521 120.200 0.056 0.000 2.051 221 E HA -0.228 4.122 4.350 0.000 0.000 0.192 221 E C 2.236 178.877 176.600 0.069 0.000 0.991 221 E CA 1.464 57.896 56.400 0.052 0.000 0.799 221 E CB -0.501 29.222 29.700 0.037 0.000 0.748 221 E HN 0.730 nan 8.360 nan 0.000 0.449 222 N N 0.332 119.083 118.700 0.084 0.000 2.520 222 N HA -0.116 4.624 4.740 0.000 0.000 0.185 222 N C -0.344 175.216 175.510 0.084 0.000 1.068 222 N CA 0.129 53.224 53.050 0.076 0.000 0.911 222 N CB 0.036 38.572 38.487 0.082 0.000 0.961 222 N HN -0.009 nan 8.380 nan 0.000 0.446 223 F N 2.283 122.212 119.950 -0.034 0.000 2.471 223 F HA 0.214 4.741 4.527 0.000 0.000 0.365 223 F C 0.238 175.988 175.800 -0.084 0.000 1.095 223 F CA 0.037 57.999 58.000 -0.063 0.000 1.174 223 F CB 0.452 39.397 39.000 -0.092 0.000 1.105 223 F HN -0.242 nan 8.300 nan 0.000 0.535 224 K N 2.482 122.562 120.400 -0.533 0.000 2.352 224 K HA 0.603 4.923 4.320 0.000 0.000 0.240 224 K C -0.888 175.285 176.600 -0.713 0.000 1.017 224 K CA -1.056 54.979 56.287 -0.419 0.000 0.851 224 K CB 2.110 34.456 32.500 -0.257 0.000 1.261 224 K HN 0.545 nan 8.250 nan 0.000 0.451 225 T N -1.600 112.695 114.554 -0.432 0.000 2.848 225 T HA 0.383 4.733 4.350 0.000 0.000 0.285 225 T C -0.970 173.643 174.700 -0.145 0.000 0.995 225 T CA -1.043 60.806 62.100 -0.417 0.000 0.970 225 T CB 1.367 69.969 68.868 -0.443 0.000 0.976 225 T HN 0.294 nan 8.240 nan 0.000 0.441 226 D N 2.542 122.938 120.400 -0.008 0.000 2.217 226 D HA 0.251 4.891 4.640 0.000 0.000 0.243 226 D C 0.057 176.394 176.300 0.062 0.000 1.054 226 D CA -0.632 53.380 54.000 0.019 0.000 0.838 226 D CB 1.888 42.697 40.800 0.015 0.000 1.162 226 D HN 0.474 nan 8.370 nan 0.000 0.472 227 K N 2.328 122.745 120.400 0.028 0.000 2.518 227 K HA 0.075 4.395 4.320 0.000 0.000 0.276 227 K C -1.961 174.659 176.600 0.033 0.000 0.974 227 K CA -0.662 55.639 56.287 0.023 0.000 0.986 227 K CB 0.142 32.653 32.500 0.019 0.000 0.901 227 K HN 0.266 nan 8.250 nan 0.000 0.497 228 P HA 0.045 nan 4.420 nan 0.000 0.276 228 P C -0.814 176.579 177.300 0.155 0.000 1.244 228 P CA -0.482 62.661 63.100 0.070 0.000 0.801 228 P CB 0.649 32.373 31.700 0.039 0.000 1.006 229 Q N 1.507 121.389 119.800 0.137 0.000 2.386 229 Q HA 0.107 4.447 4.340 0.000 0.000 0.282 229 Q C -1.833 174.271 176.000 0.175 0.000 1.050 229 Q CA -1.092 54.781 55.803 0.116 0.000 0.918 229 Q CB -0.953 27.824 28.738 0.064 0.000 1.266 229 Q HN 0.415 nan 8.270 nan 0.000 0.423 230 P HA -0.084 nan 4.420 nan 0.000 0.266 230 P C 0.883 178.057 177.300 -0.209 0.000 1.195 230 P CA 0.110 63.216 63.100 0.009 0.000 0.768 230 P CB 0.633 32.324 31.700 -0.014 0.000 0.838 231 V N 3.142 122.656 119.914 -0.665 0.000 2.568 231 V HA -0.246 3.874 4.120 0.000 0.000 0.253 231 V C 1.978 177.849 176.094 -0.372 0.000 1.072 231 V CA 1.947 63.723 62.300 -0.873 0.000 1.084 231 V CB -0.867 30.108 31.823 -1.414 0.000 0.676 231 V HN 0.494 nan 8.190 nan 0.000 0.469 232 N N 0.182 118.733 118.700 -0.248 0.000 2.250 232 N HA -0.042 4.698 4.740 0.000 0.000 0.181 232 N C 1.905 177.361 175.510 -0.091 0.000 1.017 232 N CA 1.343 54.309 53.050 -0.139 0.000 0.866 232 N CB -0.173 38.254 38.487 -0.100 0.000 0.985 232 N HN 0.558 nan 8.380 nan 0.000 0.429 233 A N 1.911 124.683 122.820 -0.080 0.000 1.902 233 A HA -0.066 4.254 4.320 0.000 0.000 0.217 233 A C 2.375 179.935 177.584 -0.040 0.000 1.181 233 A CA 0.891 52.902 52.037 -0.044 0.000 0.623 233 A CB -0.736 18.249 19.000 -0.025 0.000 0.818 233 A HN 0.126 nan 8.150 nan 0.000 0.443 234 L N -0.877 120.312 121.223 -0.057 0.000 1.970 234 L HA -0.214 4.126 4.340 0.000 0.000 0.212 234 L C 2.639 179.483 176.870 -0.044 0.000 1.071 234 L CA 1.445 56.261 54.840 -0.040 0.000 0.751 234 L CB -0.687 41.349 42.059 -0.039 0.000 0.889 234 L HN 0.363 nan 8.230 nan 0.000 0.432 235 L N -0.382 120.798 121.223 -0.071 0.000 2.013 235 L HA -0.281 4.059 4.340 0.000 0.000 0.212 235 L C 2.826 179.682 176.870 -0.024 0.000 1.073 235 L CA 1.519 56.325 54.840 -0.056 0.000 0.753 235 L CB -0.416 41.599 42.059 -0.075 0.000 0.890 235 L HN 0.225 nan 8.230 nan 0.000 0.432 236 K N -0.555 119.832 120.400 -0.022 0.000 2.097 236 K HA -0.250 4.070 4.320 0.000 0.000 0.206 236 K C 2.021 178.622 176.600 0.001 0.000 1.049 236 K CA 1.619 57.904 56.287 -0.004 0.000 0.933 236 K CB -0.024 32.471 32.500 -0.009 0.000 0.717 236 K HN 0.220 nan 8.250 nan 0.000 0.442 237 E N 0.907 121.103 120.200 -0.005 0.000 2.107 237 E HA -0.093 4.258 4.350 0.000 0.000 0.191 237 E C 1.667 178.269 176.600 0.003 0.000 0.982 237 E CA 1.317 57.716 56.400 -0.000 0.000 0.809 237 E CB -0.085 29.613 29.700 -0.003 0.000 0.756 237 E HN 0.230 nan 8.360 nan 0.000 0.459 238 A N 0.969 123.788 122.820 -0.001 0.000 1.858 238 A HA -0.197 4.123 4.320 0.000 0.000 0.216 238 A C 2.077 179.671 177.584 0.017 0.000 1.190 238 A CA 1.694 53.732 52.037 0.002 0.000 0.617 238 A CB -0.750 18.244 19.000 -0.011 0.000 0.827 238 A HN 0.377 nan 8.150 nan 0.000 0.443 239 E N -0.519 119.699 120.200 0.030 0.000 2.273 239 E HA -0.219 4.131 4.350 0.000 0.000 0.198 239 E C 1.768 178.395 176.600 0.045 0.000 1.002 239 E CA 1.469 57.907 56.400 0.062 0.000 0.828 239 E CB -0.093 29.658 29.700 0.085 0.000 0.747 239 E HN 0.603 nan 8.360 nan 0.000 0.491 240 K N -0.294 120.123 120.400 0.029 0.000 2.308 240 K HA 0.078 4.399 4.320 0.000 0.000 0.197 240 K C 1.391 178.004 176.600 0.022 0.000 1.049 240 K CA 0.394 56.695 56.287 0.023 0.000 0.991 240 K CB 0.549 33.060 32.500 0.017 0.000 0.836 240 K HN -0.003 nan 8.250 nan 0.000 0.500 241 R N -0.151 120.360 120.500 0.020 0.000 2.563 241 R HA 0.149 4.489 4.340 0.000 0.000 0.443 241 R C -0.680 175.630 176.300 0.016 0.000 0.956 241 R CA -0.291 55.820 56.100 0.019 0.000 1.141 241 R CB -0.484 29.826 30.300 0.016 0.000 1.553 241 R HN -0.032 nan 8.270 nan 0.000 0.577 242 N N 1.750 120.459 118.700 0.016 0.000 2.468 242 N HA 0.021 4.761 4.740 0.000 0.000 0.265 242 N C 0.703 176.223 175.510 0.017 0.000 1.199 242 N CA -0.112 52.946 53.050 0.012 0.000 0.928 242 N CB 0.878 39.371 38.487 0.010 0.000 1.059 242 N HN 0.238 nan 8.380 nan 0.000 0.467 243 L N 2.689 123.920 121.223 0.013 0.000 2.201 243 L HA -0.119 4.221 4.340 0.000 0.000 0.212 243 L C 2.363 179.245 176.870 0.021 0.000 1.105 243 L CA 0.679 55.531 54.840 0.019 0.000 0.775 243 L CB -0.244 41.824 42.059 0.015 0.000 0.913 243 L HN 0.569 nan 8.230 nan 0.000 0.440 244 S N -0.002 115.707 115.700 0.015 0.000 2.368 244 S HA -0.103 4.367 4.470 0.000 0.000 0.224 244 S C 1.937 176.550 174.600 0.021 0.000 1.029 244 S CA 0.937 59.146 58.200 0.016 0.000 0.988 244 S CB -0.157 63.049 63.200 0.009 0.000 0.838 244 S HN 0.317 nan 8.310 nan 0.000 0.462 245 L N 0.832 122.069 121.223 0.024 0.000 2.141 245 L HA -0.044 4.296 4.340 0.000 0.000 0.209 245 L C 2.259 179.148 176.870 0.032 0.000 1.094 245 L CA 0.796 55.657 54.840 0.035 0.000 0.763 245 L CB -0.249 41.839 42.059 0.048 0.000 0.908 245 L HN 0.302 nan 8.230 nan 0.000 0.437 246 L N -0.099 121.143 121.223 0.031 0.000 2.017 246 L HA -0.287 4.053 4.340 0.000 0.000 0.208 246 L C 2.505 179.394 176.870 0.032 0.000 1.073 246 L CA 1.917 56.776 54.840 0.032 0.000 0.745 246 L CB -0.543 41.537 42.059 0.035 0.000 0.894 246 L HN 0.284 nan 8.230 nan 0.000 0.432 247 Q N -0.968 118.851 119.800 0.032 0.000 2.124 247 Q HA -0.187 4.154 4.340 0.000 0.000 0.202 247 Q C 2.121 178.135 176.000 0.023 0.000 0.977 247 Q CA 1.589 57.410 55.803 0.031 0.000 0.850 247 Q CB -0.204 28.553 28.738 0.032 0.000 0.901 247 Q HN 0.656 nan 8.270 nan 0.000 0.429 248 A N 0.916 123.748 122.820 0.020 0.000 1.933 248 A HA -0.194 4.126 4.320 0.000 0.000 0.218 248 A C 2.030 179.619 177.584 0.008 0.000 1.175 248 A CA 1.433 53.476 52.037 0.011 0.000 0.628 248 A CB -0.418 18.590 19.000 0.013 0.000 0.814 248 A HN 0.344 nan 8.150 nan 0.000 0.444 249 R N -0.653 119.857 120.500 0.017 0.000 2.073 249 R HA 0.045 4.386 4.340 0.000 0.000 0.229 249 R C 2.079 178.397 176.300 0.030 0.000 1.120 249 R CA 1.183 57.295 56.100 0.020 0.000 0.967 249 R CB -0.496 29.818 30.300 0.024 0.000 0.862 249 R HN 0.485 nan 8.270 nan 0.000 0.436 250 L N 0.424 121.665 121.223 0.030 0.000 2.042 250 L HA -0.195 4.145 4.340 0.000 0.000 0.210 250 L C 2.335 179.225 176.870 0.034 0.000 1.076 250 L CA 1.363 56.223 54.840 0.033 0.000 0.749 250 L CB -0.462 41.615 42.059 0.030 0.000 0.893 250 L HN 0.187 nan 8.230 nan 0.000 0.432 251 S N -0.923 114.793 115.700 0.026 0.000 2.382 251 S HA -0.239 4.231 4.470 0.000 0.000 0.228 251 S C 1.874 176.495 174.600 0.035 0.000 1.027 251 S CA 1.086 59.301 58.200 0.025 0.000 0.991 251 S CB -0.204 63.003 63.200 0.012 0.000 0.823 251 S HN 0.429 nan 8.310 nan 0.000 0.469 252 Q N 0.673 120.486 119.800 0.023 0.000 2.224 252 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 252 Q C 1.636 177.738 176.000 0.170 0.000 0.970 252 Q CA 1.380 57.198 55.803 0.026 0.000 0.865 252 Q CB -0.123 28.586 28.738 -0.047 0.000 0.922 252 Q HN 0.503 nan 8.270 nan 0.000 0.445 253 D N -0.053 120.422 120.400 0.124 0.000 2.123 253 D HA -0.164 4.476 4.640 0.000 0.000 0.200 253 D C 1.917 178.282 176.300 0.108 0.000 0.976 253 D CA 0.623 54.698 54.000 0.125 0.000 0.831 253 D CB -0.065 40.780 40.800 0.075 0.000 0.974 253 D HN 0.227 nan 8.370 nan 0.000 0.469 254 L N 0.388 121.659 121.223 0.081 0.000 2.042 254 L HA -0.084 4.256 4.340 0.000 0.000 0.210 254 L C 2.220 179.143 176.870 0.088 0.000 1.076 254 L CA 2.059 56.935 54.840 0.061 0.000 0.749 254 L CB -0.815 41.267 42.059 0.039 0.000 0.893 254 L HN 0.105 nan 8.230 nan 0.000 0.432 255 A N -0.370 122.537 122.820 0.146 0.000 1.883 255 A HA -0.297 4.024 4.320 0.000 0.000 0.217 255 A C 2.497 180.210 177.584 0.216 0.000 1.186 255 A CA 2.029 54.194 52.037 0.214 0.000 0.624 255 A CB -0.745 18.436 19.000 0.302 0.000 0.822 255 A HN 0.533 nan 8.150 nan 0.000 0.444 256 R N -0.634 120.009 120.500 0.238 0.000 2.094 256 R HA -0.190 4.150 4.340 0.000 0.000 0.239 256 R C 1.983 178.253 176.300 -0.051 0.000 1.137 256 R CA 1.844 57.907 56.100 -0.061 0.000 0.943 256 R CB -0.306 29.947 30.300 -0.078 0.000 0.850 256 R HN 0.443 nan 8.270 nan 0.000 0.433 257 E N 0.639 120.841 120.200 0.003 0.000 2.204 257 E HA -0.199 4.151 4.350 0.000 0.000 0.195 257 E C 1.979 178.576 176.600 -0.006 0.000 0.990 257 E CA 1.238 57.635 56.400 -0.005 0.000 0.821 257 E CB -0.013 29.692 29.700 0.008 0.000 0.750 257 E HN 0.561 nan 8.360 nan 0.000 0.477 258 Q N -0.207 119.599 119.800 0.010 0.000 2.297 258 Q HA -0.023 4.317 4.340 0.000 0.000 0.204 258 Q C 2.253 178.247 176.000 -0.011 0.000 0.962 258 Q CA 0.532 56.338 55.803 0.005 0.000 0.879 258 Q CB 0.056 28.809 28.738 0.025 0.000 0.947 258 Q HN 0.324 nan 8.270 nan 0.000 0.462 259 I N 0.374 120.929 120.570 -0.025 0.000 2.179 259 I HA -0.294 3.876 4.170 0.000 0.000 0.242 259 I C 2.286 178.373 176.117 -0.050 0.000 1.088 259 I CA 1.222 62.491 61.300 -0.052 0.000 1.357 259 I CB -0.284 37.650 38.000 -0.110 0.000 1.051 259 I HN 0.158 nan 8.210 nan 0.000 0.409 260 R N 0.404 120.874 120.500 -0.048 0.000 2.083 260 R HA -0.242 4.098 4.340 0.000 0.000 0.237 260 R C 2.327 178.610 176.300 -0.029 0.000 1.137 260 R CA 1.567 57.646 56.100 -0.034 0.000 0.951 260 R CB -0.563 29.719 30.300 -0.030 0.000 0.851 260 R HN 0.484 nan 8.270 nan 0.000 0.434 261 Q N 0.639 120.422 119.800 -0.029 0.000 2.077 261 Q HA -0.219 4.122 4.340 0.000 0.000 0.206 261 Q C 2.073 178.042 176.000 -0.052 0.000 0.989 261 Q CA 1.971 57.754 55.803 -0.034 0.000 0.853 261 Q CB -0.107 28.615 28.738 -0.027 0.000 0.907 261 Q HN 0.393 nan 8.270 nan 0.000 0.418 262 A N 1.565 124.352 122.820 -0.056 0.000 1.851 262 A HA -0.263 4.057 4.320 0.000 0.000 0.216 262 A C 1.926 179.434 177.584 -0.126 0.000 1.195 262 A CA 1.962 53.950 52.037 -0.082 0.000 0.622 262 A CB -0.887 18.072 19.000 -0.068 0.000 0.831 262 A HN 0.712 nan 8.150 nan 0.000 0.444 263 Q N -0.931 118.815 119.800 -0.089 0.000 2.482 263 Q HA -0.076 4.265 4.340 0.000 0.000 0.209 263 Q C 0.052 176.022 176.000 -0.049 0.000 0.961 263 Q CA 0.992 56.749 55.803 -0.076 0.000 0.945 263 Q CB -0.275 28.502 28.738 0.066 0.000 1.012 263 Q HN 0.483 nan 8.270 nan 0.000 0.515 264 D N 1.399 121.762 120.400 -0.061 0.000 2.348 264 D HA -0.039 4.602 4.640 0.000 0.000 0.216 264 D C 1.798 178.055 176.300 -0.072 0.000 0.970 264 D CA 1.023 55.000 54.000 -0.039 0.000 0.889 264 D CB -0.147 40.627 40.800 -0.044 0.000 0.912 264 D HN 0.543 nan 8.370 nan 0.000 0.524 265 G N 0.285 108.983 108.800 -0.170 0.000 2.432 265 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 265 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 265 G C 1.331 176.139 174.900 -0.154 0.000 1.135 265 G CA 0.504 45.483 45.100 -0.201 0.000 0.767 265 G HN 0.374 nan 8.290 nan 0.000 0.550 266 H N 0.019 119.087 119.070 -0.004 0.000 2.491 266 H HA 0.122 4.679 4.556 0.001 0.000 0.290 266 H C 1.191 176.536 175.328 0.028 0.000 1.050 266 H CA 0.324 56.379 56.048 0.011 0.000 1.309 266 H CB -0.168 29.602 29.762 0.014 0.000 1.392 266 H HN 0.229 nan 8.280 nan 0.000 0.554 267 L N 2.966 124.268 121.223 0.132 0.000 2.375 267 L HA 0.210 4.550 4.340 0.000 0.000 0.271 267 L C -1.673 175.241 176.870 0.074 0.000 1.107 267 L CA -1.895 53.023 54.840 0.130 0.000 0.806 267 L CB 0.728 42.887 42.059 0.168 0.000 1.146 267 L HN -0.030 nan 8.230 nan 0.000 0.447 268 P HA 0.076 nan 4.420 nan 0.000 0.272 268 P C -0.623 176.631 177.300 -0.076 0.000 1.240 268 P CA -0.231 62.786 63.100 -0.139 0.000 0.791 268 P CB 0.654 32.148 31.700 -0.343 0.000 0.978 269 T N -1.154 113.262 114.554 -0.230 0.000 3.009 269 T HA 0.387 4.738 4.350 0.000 0.000 0.346 269 T C -0.243 174.384 174.700 -0.120 0.000 1.092 269 T CA -0.738 61.302 62.100 -0.099 0.000 1.080 269 T CB -0.301 68.518 68.868 -0.082 0.000 1.037 269 T HN 0.256 nan 8.240 nan 0.000 0.487 270 L N 3.775 125.002 121.223 0.007 0.000 2.313 270 L HA 0.454 4.795 4.340 0.000 0.000 0.282 270 L C -0.653 176.264 176.870 0.079 0.000 1.092 270 L CA -0.061 54.811 54.840 0.055 0.000 0.831 270 L CB 0.360 42.510 42.059 0.151 0.000 1.159 270 L HN 0.705 nan 8.230 nan 0.000 0.442 271 D N 4.746 125.184 120.400 0.062 0.000 2.450 271 D HA 0.542 5.182 4.640 0.000 0.000 0.238 271 D C -0.990 175.346 176.300 0.060 0.000 1.020 271 D CA -0.325 53.707 54.000 0.053 0.000 1.010 271 D CB 2.857 43.675 40.800 0.030 0.000 1.342 271 D HN 0.344 nan 8.370 nan 0.000 0.530 272 L N 0.552 121.803 121.223 0.048 0.000 2.438 272 L HA 0.492 4.832 4.340 0.000 0.000 0.270 272 L C -1.143 175.745 176.870 0.031 0.000 0.972 272 L CA -0.298 54.569 54.840 0.044 0.000 0.831 272 L CB 1.832 43.919 42.059 0.046 0.000 1.273 272 L HN 0.484 nan 8.230 nan 0.000 0.405 273 T N 1.768 116.339 114.554 0.028 0.000 2.841 273 T HA 0.850 5.200 4.350 0.000 0.000 0.285 273 T C -0.533 174.179 174.700 0.020 0.000 0.991 273 T CA -0.560 61.553 62.100 0.021 0.000 0.966 273 T CB 1.791 70.671 68.868 0.019 0.000 0.962 273 T HN 0.707 nan 8.240 nan 0.000 0.438 274 A N 2.694 125.524 122.820 0.016 0.000 2.342 274 A HA 0.925 5.245 4.320 0.000 0.000 0.323 274 A C 0.012 177.603 177.584 0.012 0.000 1.125 274 A CA -0.872 51.174 52.037 0.015 0.000 0.785 274 A CB 1.150 20.159 19.000 0.015 0.000 1.221 274 A HN 1.661 nan 8.150 nan 0.000 0.463 275 S N 0.484 116.191 115.700 0.012 0.000 2.592 275 S HA 0.570 5.040 4.470 0.000 0.000 0.275 275 S C -0.768 173.838 174.600 0.010 0.000 1.169 275 S CA -0.387 57.819 58.200 0.010 0.000 0.958 275 S CB 1.273 64.479 63.200 0.009 0.000 1.095 275 S HN 1.137 nan 8.310 nan 0.000 0.471 276 T N 2.463 117.022 114.554 0.009 0.000 2.758 276 T HA 0.720 5.071 4.350 0.000 0.000 0.285 276 T C 0.400 175.105 174.700 0.008 0.000 0.981 276 T CA 0.152 62.257 62.100 0.009 0.000 0.965 276 T CB 0.242 69.115 68.868 0.008 0.000 0.927 276 T HN 1.113 nan 8.240 nan 0.000 0.448 277 G N 3.484 112.289 108.800 0.009 0.000 2.644 277 G HA2 0.804 4.765 3.960 0.000 0.000 0.307 277 G HA3 0.804 4.765 3.960 0.000 0.000 0.307 277 G C -1.379 173.526 174.900 0.009 0.000 1.250 277 G CA -0.748 44.357 45.100 0.009 0.000 0.996 277 G HN 0.772 nan 8.290 nan 0.000 0.489 278 I N 0.803 121.378 120.570 0.009 0.000 2.627 278 I HA 0.413 4.583 4.170 0.000 0.000 0.288 278 I C -0.626 175.497 176.117 0.009 0.000 1.202 278 I CA -0.449 60.857 61.300 0.009 0.000 1.050 278 I CB 2.493 40.498 38.000 0.009 0.000 1.264 278 I HN 0.655 nan 8.210 nan 0.000 0.429 279 S N 4.109 119.814 115.700 0.008 0.000 2.543 279 S HA 0.760 5.231 4.470 0.000 0.000 0.271 279 S C -1.934 172.666 174.600 0.000 0.000 1.148 279 S CA -0.899 57.304 58.200 0.004 0.000 0.914 279 S CB 2.344 65.545 63.200 0.002 0.000 1.096 279 S HN 0.583 nan 8.310 nan 0.000 0.471 280 D N 0.778 121.173 120.400 -0.008 0.000 2.990 280 D HA 0.477 5.118 4.640 0.000 0.000 0.227 280 D C -1.332 174.935 176.300 -0.055 0.000 1.249 280 D CA -0.424 53.565 54.000 -0.018 0.000 0.891 280 D CB 1.725 42.521 40.800 -0.007 0.000 1.647 280 D HN 0.492 nan 8.370 nan 0.000 0.530 281 T N 0.289 114.787 114.554 -0.094 0.000 2.824 281 T HA 0.494 4.844 4.350 0.000 0.000 0.282 281 T C -0.568 173.963 174.700 -0.282 0.000 0.993 281 T CA -0.679 61.280 62.100 -0.235 0.000 0.967 281 T CB 1.712 70.380 68.868 -0.333 0.000 0.960 281 T HN 0.326 nan 8.240 nan 0.000 0.441 282 S N 2.054 117.566 115.700 -0.314 0.000 2.552 282 S HA 0.635 5.106 4.470 0.000 0.000 0.314 282 S C -1.282 173.145 174.600 -0.289 0.000 1.099 282 S CA -0.654 57.421 58.200 -0.209 0.000 1.070 282 S CB 0.283 63.439 63.200 -0.072 0.000 0.998 282 S HN 0.530 nan 8.310 nan 0.000 0.474 283 Y N 1.928 122.176 120.300 -0.087 0.000 2.376 283 Y HA 0.620 5.171 4.550 0.000 0.000 0.325 283 Y C 0.768 176.642 175.900 -0.043 0.000 1.199 283 Y CA -0.372 57.670 58.100 -0.097 0.000 1.206 283 Y CB 1.793 40.119 38.460 -0.222 0.000 1.229 283 Y HN 0.526 nan 8.280 nan 0.000 0.480 284 S N 0.395 116.189 115.700 0.156 0.000 2.536 284 S HA 0.820 5.290 4.470 0.000 0.000 0.271 284 S C -0.348 174.318 174.600 0.111 0.000 1.134 284 S CA -0.419 57.848 58.200 0.112 0.000 0.897 284 S CB 1.939 65.199 63.200 0.101 0.000 1.094 284 S HN 1.190 nan 8.310 nan 0.000 0.473 285 G N 0.862 109.715 108.800 0.088 0.000 2.325 285 G HA2 0.118 4.078 3.960 0.000 0.000 0.285 285 G HA3 0.118 4.078 3.960 0.000 0.000 0.285 285 G C -0.758 174.182 174.900 0.066 0.000 1.303 285 G CA -0.769 44.378 45.100 0.079 0.000 0.970 285 G HN 0.713 nan 8.290 nan 0.000 0.490 286 S N 1.107 116.842 115.700 0.059 0.000 3.870 286 S HA 0.368 4.838 4.470 0.000 0.000 0.198 286 S C 0.171 174.802 174.600 0.052 0.000 1.336 286 S CA 0.627 58.856 58.200 0.049 0.000 1.049 286 S CB -0.580 62.644 63.200 0.040 0.000 1.412 286 S HN 0.498 nan 8.310 nan 0.000 0.448 287 K N 0.869 121.306 120.400 0.062 0.000 2.792 287 K HA 0.052 4.372 4.320 0.000 0.000 0.264 287 K C -0.195 176.460 176.600 0.091 0.000 1.373 287 K CA -0.075 56.258 56.287 0.076 0.000 0.940 287 K CB 0.416 32.973 32.500 0.095 0.000 1.377 287 K HN 0.340 nan 8.250 nan 0.000 0.527 288 T N -1.976 112.621 114.554 0.072 0.000 3.288 288 T HA 0.300 4.650 4.350 0.000 0.000 0.293 288 T C 0.199 174.937 174.700 0.063 0.000 1.008 288 T CA -0.572 61.571 62.100 0.071 0.000 0.929 288 T CB 0.049 68.950 68.868 0.055 0.000 1.152 288 T HN 0.179 nan 8.240 nan 0.000 0.517 289 R N 0.684 121.220 120.500 0.059 0.000 2.467 289 R HA 0.659 5.000 4.340 0.000 0.000 0.299 289 R C -0.136 176.184 176.300 0.032 0.000 1.120 289 R CA -0.414 55.711 56.100 0.041 0.000 0.940 289 R CB 1.476 31.792 30.300 0.026 0.000 1.161 289 R HN 0.519 nan 8.270 nan 0.000 0.506 290 G N 0.734 109.556 108.800 0.037 0.000 2.343 290 G HA2 0.478 4.438 3.960 0.000 0.000 0.289 290 G HA3 0.478 4.438 3.960 0.000 0.000 0.289 290 G C -1.989 172.929 174.900 0.029 0.000 1.295 290 G CA -0.198 44.906 45.100 0.006 0.000 0.869 290 G HN 0.578 nan 8.290 nan 0.000 0.522 291 A N -1.696 121.113 122.820 -0.019 0.000 2.515 291 A HA 1.007 5.327 4.320 0.000 0.000 0.298 291 A C 0.460 178.024 177.584 -0.033 0.000 1.059 291 A CA 0.457 52.503 52.037 0.016 0.000 0.698 291 A CB 1.407 20.410 19.000 0.006 0.000 1.289 291 A HN 2.365 nan 8.150 nan 0.000 0.404 292 A N 0.527 123.389 122.820 0.071 0.000 1.999 292 A HA 0.595 4.915 4.320 0.000 0.000 0.200 292 A C 1.320 178.931 177.584 0.045 0.000 1.363 292 A CA 1.713 53.788 52.037 0.063 0.000 0.844 292 A CB -0.316 18.833 19.000 0.249 0.000 0.954 292 A HN 1.764 nan 8.150 nan 0.000 0.481 293 G N -1.734 107.101 108.800 0.058 0.000 2.524 293 G HA2 0.300 4.260 3.960 0.000 0.000 0.172 293 G HA3 0.300 4.260 3.960 0.000 0.000 0.172 293 G C 1.048 175.969 174.900 0.035 0.000 1.636 293 G CA 1.188 46.311 45.100 0.038 0.000 0.732 293 G HN 0.198 nan 8.290 nan 0.000 0.753 294 T N 0.820 115.399 114.554 0.041 0.000 3.023 294 T HA 0.292 4.643 4.350 0.000 0.000 0.249 294 T C 0.367 175.096 174.700 0.049 0.000 1.050 294 T CA 0.573 62.695 62.100 0.037 0.000 1.088 294 T CB 0.227 69.114 68.868 0.031 0.000 0.946 294 T HN 0.403 nan 8.240 nan 0.000 0.480 295 Q N -0.044 119.796 119.800 0.067 0.000 2.340 295 Q HA 0.394 4.735 4.340 0.000 0.000 0.276 295 Q C -1.736 174.346 176.000 0.138 0.000 1.048 295 Q CA -0.873 54.982 55.803 0.087 0.000 0.832 295 Q CB 1.714 30.491 28.738 0.065 0.000 1.373 295 Q HN 0.232 nan 8.270 nan 0.000 0.409 296 Y N 2.170 122.468 120.300 -0.003 0.000 2.812 296 Y HA 0.277 4.828 4.550 0.000 0.000 0.354 296 Y C -0.861 175.038 175.900 -0.002 0.000 1.276 296 Y CA 0.142 58.222 58.100 -0.034 0.000 1.639 296 Y CB -0.143 38.267 38.460 -0.084 0.000 1.741 296 Y HN 0.875 nan 8.280 nan 0.000 0.479 297 D N -0.426 119.941 120.400 -0.055 0.000 2.614 297 D HA 0.073 4.713 4.640 0.000 0.000 0.129 297 D C -0.899 175.466 176.300 0.108 0.000 1.441 297 D CA 0.069 54.083 54.000 0.024 0.000 1.519 297 D CB 0.162 40.984 40.800 0.037 0.000 1.929 297 D HN 0.138 nan 8.370 nan 0.000 0.204 298 D N -0.023 120.414 120.400 0.062 0.000 2.389 298 D HA 0.429 5.069 4.640 0.000 0.000 0.247 298 D C -0.575 175.757 176.300 0.053 0.000 1.128 298 D CA 0.509 54.535 54.000 0.043 0.000 0.884 298 D CB 1.377 42.195 40.800 0.029 0.000 1.194 298 D HN -0.049 nan 8.370 nan 0.000 0.441 299 S N 1.304 117.027 115.700 0.039 0.000 2.825 299 S HA 0.067 4.538 4.470 0.000 0.000 0.242 299 S C -0.045 174.569 174.600 0.023 0.000 0.980 299 S CA -0.727 57.500 58.200 0.045 0.000 1.107 299 S CB -0.205 63.039 63.200 0.074 0.000 1.172 299 S HN 0.395 nan 8.310 nan 0.000 0.483 300 N N 3.711 122.421 118.700 0.017 0.000 2.438 300 N HA 0.287 5.027 4.740 0.000 0.000 0.267 300 N C -0.201 175.318 175.510 0.015 0.000 1.222 300 N CA 0.431 53.488 53.050 0.011 0.000 0.930 300 N CB -0.011 38.481 38.487 0.010 0.000 1.083 300 N HN 0.516 nan 8.380 nan 0.000 0.476 301 M N 1.129 120.738 119.600 0.014 0.000 2.578 301 M HA 0.669 5.149 4.480 0.000 0.000 0.276 301 M C -0.624 175.684 176.300 0.013 0.000 1.245 301 M CA -1.148 54.161 55.300 0.015 0.000 0.871 301 M CB 1.697 34.309 32.600 0.020 0.000 1.722 301 M HN 0.339 nan 8.290 nan 0.000 0.473 302 G N 0.556 109.364 108.800 0.013 0.000 2.605 302 G HA2 0.748 4.709 3.960 0.000 0.000 0.296 302 G HA3 0.748 4.709 3.960 0.000 0.000 0.296 302 G C -1.979 172.929 174.900 0.012 0.000 1.304 302 G CA -0.459 44.648 45.100 0.011 0.000 0.941 302 G HN 0.729 nan 8.290 nan 0.000 0.475 303 Q N -0.532 119.275 119.800 0.012 0.000 2.416 303 Q HA 0.356 4.696 4.340 0.000 0.000 0.281 303 Q C -1.474 174.532 176.000 0.011 0.000 1.067 303 Q CA -0.961 54.849 55.803 0.012 0.000 0.809 303 Q CB 2.626 31.371 28.738 0.013 0.000 1.418 303 Q HN 0.483 nan 8.270 nan 0.000 0.411 304 N N 1.523 120.230 118.700 0.011 0.000 2.407 304 N HA 0.386 5.126 4.740 0.000 0.000 0.277 304 N C -1.552 173.965 175.510 0.012 0.000 0.995 304 N CA -0.495 52.562 53.050 0.011 0.000 0.903 304 N CB 1.414 39.907 38.487 0.011 0.000 1.218 304 N HN 0.230 nan 8.380 nan 0.000 0.487 305 K N 0.586 120.993 120.400 0.013 0.000 2.397 305 K HA 0.691 5.012 4.320 0.000 0.000 0.253 305 K C -0.952 175.657 176.600 0.016 0.000 0.932 305 K CA -0.992 55.304 56.287 0.015 0.000 0.795 305 K CB 2.254 34.763 32.500 0.015 0.000 1.159 305 K HN 0.309 nan 8.250 nan 0.000 0.424 306 V N -1.443 118.482 119.914 0.018 0.000 2.638 306 V HA 0.945 5.065 4.120 0.000 0.000 0.306 306 V C -0.242 175.866 176.094 0.024 0.000 1.052 306 V CA -0.677 61.635 62.300 0.021 0.000 0.885 306 V CB 1.615 33.450 31.823 0.021 0.000 0.999 306 V HN 0.856 nan 8.190 nan 0.000 0.424 307 G N 3.372 112.189 108.800 0.029 0.000 2.706 307 G HA2 0.662 4.622 3.960 0.000 0.000 0.297 307 G HA3 0.662 4.622 3.960 0.000 0.000 0.297 307 G C -1.353 173.573 174.900 0.044 0.000 1.403 307 G CA -0.986 44.134 45.100 0.034 0.000 0.954 307 G HN 0.848 nan 8.290 nan 0.000 0.500 308 L N 0.422 121.678 121.223 0.054 0.000 2.416 308 L HA 0.748 5.088 4.340 0.000 0.000 0.262 308 L C 0.572 177.492 176.870 0.084 0.000 1.093 308 L CA -0.791 54.093 54.840 0.074 0.000 0.801 308 L CB 1.928 44.039 42.059 0.087 0.000 1.191 308 L HN 0.517 nan 8.230 nan 0.000 0.459 309 S N 1.177 116.939 115.700 0.103 0.000 2.385 309 S HA 0.309 4.779 4.470 0.000 0.000 0.191 309 S C -0.890 173.790 174.600 0.134 0.000 1.196 309 S CA -0.588 57.676 58.200 0.107 0.000 1.178 309 S CB 0.060 63.299 63.200 0.064 0.000 1.258 309 S HN 0.363 nan 8.310 nan 0.000 0.430 310 F N 3.614 123.586 119.950 0.037 0.000 2.484 310 F HA 0.612 5.139 4.527 0.001 0.000 0.360 310 F C 0.256 176.081 175.800 0.042 0.000 1.101 310 F CA 0.612 58.638 58.000 0.043 0.000 1.251 310 F CB 0.929 39.948 39.000 0.032 0.000 1.132 310 F HN 0.404 nan 8.300 nan 0.000 0.570 311 S N 6.429 121.957 115.700 -0.287 0.000 2.547 311 S HA 0.676 5.147 4.470 0.000 0.000 0.281 311 S C -1.462 173.009 174.600 -0.215 0.000 1.118 311 S CA -0.703 57.439 58.200 -0.097 0.000 0.947 311 S CB 1.862 65.025 63.200 -0.062 0.000 1.053 311 S HN 0.721 nan 8.310 nan 0.000 0.482 312 L N 4.041 125.285 121.223 0.035 0.000 2.555 312 L HA 0.492 4.832 4.340 0.000 0.000 0.264 312 L C -2.568 174.359 176.870 0.094 0.000 0.972 312 L CA -1.397 53.486 54.840 0.071 0.000 0.876 312 L CB 1.604 43.809 42.059 0.242 0.000 1.216 312 L HN 0.413 nan 8.230 nan 0.000 0.415 313 P HA 0.235 nan 4.420 nan 0.000 0.268 313 P C 0.242 177.603 177.300 0.103 0.000 1.204 313 P CA -0.062 63.079 63.100 0.068 0.000 0.768 313 P CB 1.444 33.165 31.700 0.036 0.000 0.842 314 I N 1.022 121.662 120.570 0.117 0.000 3.616 314 I HA 0.162 4.332 4.170 0.000 0.000 0.296 314 I C 0.166 176.413 176.117 0.216 0.000 1.226 314 I CA 0.297 61.683 61.300 0.144 0.000 1.394 314 I CB 0.199 38.274 38.000 0.124 0.000 1.171 314 I HN 0.289 nan 8.210 nan 0.000 0.442 315 Y N 2.408 122.737 120.300 0.049 0.000 2.474 315 Y HA 0.325 4.875 4.550 0.000 0.000 0.326 315 Y C -1.532 174.389 175.900 0.035 0.000 1.160 315 Y CA -1.040 57.086 58.100 0.044 0.000 1.056 315 Y CB 1.220 39.700 38.460 0.033 0.000 1.330 315 Y HN 0.121 nan 8.280 nan 0.000 0.447 316 Q N 4.445 123.851 119.800 -0.657 0.000 3.449 316 Q HA 0.443 4.783 4.340 0.000 0.000 0.272 316 Q C 0.425 176.099 176.000 -0.544 0.000 0.787 316 Q CA -0.412 55.122 55.803 -0.448 0.000 0.904 316 Q CB 0.912 29.540 28.738 -0.183 0.000 1.536 316 Q HN 1.414 nan 8.270 nan 0.000 0.387 317 G N 0.447 108.745 108.800 -0.836 0.000 2.166 317 G HA2 -0.268 3.693 3.960 0.000 0.000 0.260 317 G HA3 -0.268 3.693 3.960 0.000 0.000 0.260 317 G C 0.886 175.601 174.900 -0.307 0.000 0.986 317 G CA 0.350 45.223 45.100 -0.378 0.000 0.683 317 G HN 1.711 nan 8.290 nan 0.000 0.527 318 G N -0.809 107.695 108.800 -0.493 0.000 2.198 318 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 318 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 318 G C 1.084 175.912 174.900 -0.119 0.000 1.025 318 G CA 1.579 46.568 45.100 -0.186 0.000 0.769 318 G HN 1.603 nan 8.290 nan 0.000 0.507 319 M N -0.304 119.201 119.600 -0.158 0.000 2.082 319 M HA -0.138 4.342 4.480 0.000 0.000 0.258 319 M C 2.497 178.738 176.300 -0.099 0.000 1.071 319 M CA 2.854 58.088 55.300 -0.110 0.000 1.103 319 M CB -0.302 32.228 32.600 -0.117 0.000 1.307 319 M HN 0.249 nan 8.290 nan 0.000 0.409 320 V N 1.670 121.508 119.914 -0.126 0.000 2.392 320 V HA -0.290 3.830 4.120 0.000 0.000 0.249 320 V C 2.047 178.080 176.094 -0.103 0.000 1.059 320 V CA 2.108 64.296 62.300 -0.186 0.000 1.051 320 V CB -1.509 30.072 31.823 -0.403 0.000 0.658 320 V HN 0.544 nan 8.190 nan 0.000 0.455 321 N N 0.052 118.751 118.700 -0.003 0.000 2.084 321 N HA -0.145 4.596 4.740 0.000 0.000 0.190 321 N C 2.154 177.652 175.510 -0.020 0.000 1.030 321 N CA 1.827 54.899 53.050 0.038 0.000 0.849 321 N CB -0.549 37.971 38.487 0.055 0.000 1.012 321 N HN 0.440 nan 8.380 nan 0.000 0.423 322 S N 0.446 116.126 115.700 -0.034 0.000 2.383 322 S HA -0.052 4.418 4.470 0.000 0.000 0.227 322 S C 1.777 176.345 174.600 -0.053 0.000 1.026 322 S CA 0.885 59.060 58.200 -0.041 0.000 0.981 322 S CB -0.047 63.138 63.200 -0.024 0.000 0.818 322 S HN 0.297 nan 8.310 nan 0.000 0.472 323 Q N 0.122 119.887 119.800 -0.058 0.000 2.061 323 Q HA -0.111 4.230 4.340 0.000 0.000 0.204 323 Q C 2.219 178.181 176.000 -0.063 0.000 0.984 323 Q CA 1.998 57.764 55.803 -0.061 0.000 0.846 323 Q CB -0.271 28.418 28.738 -0.082 0.000 0.902 323 Q HN 0.479 nan 8.270 nan 0.000 0.421 324 V N 0.908 120.779 119.914 -0.070 0.000 2.427 324 V HA -0.228 3.892 4.120 0.000 0.000 0.248 324 V C 2.068 178.096 176.094 -0.109 0.000 1.051 324 V CA 1.578 63.838 62.300 -0.067 0.000 1.048 324 V CB -0.477 31.327 31.823 -0.032 0.000 0.666 324 V HN 0.269 nan 8.190 nan 0.000 0.456 325 K N -0.103 120.207 120.400 -0.150 0.000 2.063 325 K HA -0.239 4.082 4.320 0.000 0.000 0.208 325 K C 2.362 178.753 176.600 -0.348 0.000 1.048 325 K CA 1.814 57.911 56.287 -0.316 0.000 0.928 325 K CB -0.197 32.119 32.500 -0.307 0.000 0.713 325 K HN 0.551 nan 8.250 nan 0.000 0.442 326 Q N -0.083 119.638 119.800 -0.132 0.000 2.061 326 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 326 Q C 2.158 178.178 176.000 0.033 0.000 0.984 326 Q CA 1.659 57.464 55.803 0.004 0.000 0.846 326 Q CB -0.228 28.523 28.738 0.023 0.000 0.902 326 Q HN 0.338 nan 8.270 nan 0.000 0.421 327 A N 1.002 123.820 122.820 -0.003 0.000 1.908 327 A HA -0.289 4.031 4.320 0.000 0.000 0.218 327 A C 1.996 179.623 177.584 0.071 0.000 1.181 327 A CA 1.731 53.785 52.037 0.027 0.000 0.627 327 A CB -0.540 18.455 19.000 -0.009 0.000 0.818 327 A HN 0.376 nan 8.150 nan 0.000 0.445 328 Q N -1.700 118.106 119.800 0.009 0.000 2.016 328 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 328 Q C 2.063 178.199 176.000 0.227 0.000 0.978 328 Q CA 1.641 57.479 55.803 0.058 0.000 0.833 328 Q CB -0.367 28.327 28.738 -0.073 0.000 0.895 328 Q HN 0.759 nan 8.270 nan 0.000 0.427 329 Y N 1.512 121.869 120.300 0.095 0.000 2.151 329 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 329 Y C 2.223 178.171 175.900 0.080 0.000 1.166 329 Y CA 1.088 59.235 58.100 0.079 0.000 1.163 329 Y CB -0.903 37.586 38.460 0.048 0.000 0.974 329 Y HN 0.318 nan 8.280 nan 0.000 0.511 330 N N -0.027 118.823 118.700 0.250 0.000 2.244 330 N HA -0.224 4.516 4.740 0.000 0.000 0.183 330 N C 1.943 177.547 175.510 0.157 0.000 1.016 330 N CA 0.987 54.133 53.050 0.160 0.000 0.866 330 N CB -0.579 37.982 38.487 0.124 0.000 0.980 330 N HN 0.356 nan 8.380 nan 0.000 0.430 331 F N 1.707 121.694 119.950 0.061 0.000 2.234 331 F HA -0.067 4.460 4.527 0.000 0.000 0.299 331 F C 2.129 177.958 175.800 0.049 0.000 1.087 331 F CA 0.751 58.778 58.000 0.044 0.000 1.340 331 F CB -0.260 38.761 39.000 0.034 0.000 1.031 331 F HN -0.161 nan 8.300 nan 0.000 0.500 332 V N 0.639 120.591 119.914 0.064 0.000 2.287 332 V HA -0.276 3.844 4.120 0.000 0.000 0.248 332 V C 2.803 178.825 176.094 -0.121 0.000 1.053 332 V CA 2.029 64.303 62.300 -0.043 0.000 1.027 332 V CB -1.722 30.154 31.823 0.088 0.000 0.646 332 V HN 0.539 nan 8.190 nan 0.000 0.447 333 G N -0.521 108.245 108.800 -0.056 0.000 2.442 333 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 333 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 333 G C 1.737 176.576 174.900 -0.102 0.000 1.141 333 G CA 1.055 46.119 45.100 -0.060 0.000 0.763 333 G HN 0.626 nan 8.290 nan 0.000 0.554 334 A N 0.745 123.473 122.820 -0.152 0.000 1.930 334 A HA 0.059 4.380 4.320 0.000 0.000 0.217 334 A C 2.706 180.141 177.584 -0.248 0.000 1.175 334 A CA 2.154 54.085 52.037 -0.176 0.000 0.627 334 A CB -0.463 18.435 19.000 -0.170 0.000 0.815 334 A HN 0.316 nan 8.150 nan 0.000 0.443 335 S N -0.008 115.451 115.700 -0.401 0.000 2.355 335 S HA -0.117 4.353 4.470 0.000 0.000 0.222 335 S C 1.841 176.341 174.600 -0.168 0.000 1.031 335 S CA 1.216 59.215 58.200 -0.334 0.000 0.993 335 S CB -0.288 62.660 63.200 -0.420 0.000 0.859 335 S HN 0.574 nan 8.310 nan 0.000 0.453 336 E N 1.625 121.744 120.200 -0.134 0.000 2.110 336 E HA -0.134 4.216 4.350 0.000 0.000 0.193 336 E C 2.154 178.720 176.600 -0.056 0.000 0.988 336 E CA 0.916 57.271 56.400 -0.075 0.000 0.804 336 E CB -0.336 29.328 29.700 -0.060 0.000 0.745 336 E HN 0.614 nan 8.360 nan 0.000 0.458 337 Q N -0.029 119.733 119.800 -0.064 0.000 2.119 337 Q HA -0.109 4.232 4.340 0.000 0.000 0.201 337 Q C 2.226 178.209 176.000 -0.029 0.000 0.972 337 Q CA 0.617 56.396 55.803 -0.040 0.000 0.847 337 Q CB -0.113 28.601 28.738 -0.039 0.000 0.903 337 Q HN 0.124 nan 8.270 nan 0.000 0.433 338 L N 1.140 122.334 121.223 -0.048 0.000 2.141 338 L HA -0.173 4.167 4.340 0.000 0.000 0.209 338 L C 2.081 178.953 176.870 0.004 0.000 1.094 338 L CA 1.835 56.659 54.840 -0.027 0.000 0.763 338 L CB -0.339 41.686 42.059 -0.056 0.000 0.908 338 L HN 0.100 nan 8.230 nan 0.000 0.437 339 E N -0.696 119.499 120.200 -0.008 0.000 2.047 339 E HA -0.156 4.194 4.350 0.000 0.000 0.191 339 E C 2.213 178.844 176.600 0.052 0.000 0.987 339 E CA 1.678 58.094 56.400 0.027 0.000 0.799 339 E CB -0.383 29.319 29.700 0.003 0.000 0.752 339 E HN 0.452 nan 8.360 nan 0.000 0.449 340 S N 0.146 115.858 115.700 0.019 0.000 2.387 340 S HA -0.251 4.219 4.470 0.000 0.000 0.230 340 S C 1.928 176.539 174.600 0.019 0.000 1.035 340 S CA 1.233 59.442 58.200 0.014 0.000 1.014 340 S CB -0.612 62.588 63.200 -0.000 0.000 0.836 340 S HN 0.522 nan 8.310 nan 0.000 0.466 341 A N 1.452 124.289 122.820 0.028 0.000 1.845 341 A HA -0.193 4.127 4.320 0.000 0.000 0.215 341 A C 1.999 179.609 177.584 0.044 0.000 1.195 341 A CA 1.759 53.814 52.037 0.030 0.000 0.616 341 A CB -1.179 17.841 19.000 0.034 0.000 0.832 341 A HN 0.696 nan 8.150 nan 0.000 0.443 342 H N -0.313 118.749 119.070 -0.014 0.000 2.290 342 H HA -0.158 4.399 4.556 0.000 0.000 0.298 342 H C 2.337 177.658 175.328 -0.012 0.000 1.087 342 H CA 2.165 58.205 56.048 -0.013 0.000 1.291 342 H CB -0.162 29.591 29.762 -0.014 0.000 1.369 342 H HN 0.364 nan 8.280 nan 0.000 0.492 343 R N 0.427 120.912 120.500 -0.026 0.000 2.133 343 R HA -0.153 4.188 4.340 0.000 0.000 0.247 343 R C 2.914 179.153 176.300 -0.101 0.000 1.151 343 R CA 1.743 57.802 56.100 -0.068 0.000 0.971 343 R CB -0.419 29.888 30.300 0.012 0.000 0.866 343 R HN 0.262 nan 8.270 nan 0.000 0.447 344 S N -1.054 114.603 115.700 -0.071 0.000 2.335 344 S HA -0.073 4.397 4.470 0.000 0.000 0.217 344 S C 1.911 176.461 174.600 -0.083 0.000 1.032 344 S CA 1.179 59.344 58.200 -0.058 0.000 0.985 344 S CB -0.498 62.685 63.200 -0.029 0.000 0.896 344 S HN 0.242 nan 8.310 nan 0.000 0.445 345 V N 1.809 121.663 119.914 -0.100 0.000 2.392 345 V HA -0.116 4.004 4.120 0.000 0.000 0.249 345 V C 2.323 178.334 176.094 -0.139 0.000 1.059 345 V CA 2.192 64.433 62.300 -0.098 0.000 1.051 345 V CB -0.571 31.211 31.823 -0.067 0.000 0.658 345 V HN 0.467 nan 8.190 nan 0.000 0.455 346 V N 0.944 120.713 119.914 -0.243 0.000 2.231 346 V HA -0.349 3.771 4.120 0.000 0.000 0.248 346 V C 2.598 178.624 176.094 -0.114 0.000 1.054 346 V CA 2.791 64.962 62.300 -0.215 0.000 1.015 346 V CB -0.919 30.728 31.823 -0.293 0.000 0.638 346 V HN 0.878 nan 8.190 nan 0.000 0.444 347 Q N -0.302 119.442 119.800 -0.094 0.000 2.291 347 Q HA -0.139 4.202 4.340 0.000 0.000 0.205 347 Q C 1.748 177.730 176.000 -0.030 0.000 0.970 347 Q CA 2.375 58.148 55.803 -0.050 0.000 0.876 347 Q CB -0.704 28.011 28.738 -0.039 0.000 0.935 347 Q HN 0.553 nan 8.270 nan 0.000 0.455 348 T N -0.165 114.367 114.554 -0.036 0.000 2.809 348 T HA 0.007 4.358 4.350 0.000 0.000 0.260 348 T C 1.842 176.539 174.700 -0.005 0.000 1.039 348 T CA 1.073 63.162 62.100 -0.018 0.000 1.141 348 T CB -0.307 68.548 68.868 -0.022 0.000 0.869 348 T HN 0.118 nan 8.240 nan 0.000 0.437 349 V N 1.774 121.677 119.914 -0.018 0.000 2.332 349 V HA -0.180 3.941 4.120 0.000 0.000 0.248 349 V C 2.623 178.736 176.094 0.032 0.000 1.055 349 V CA 1.685 63.983 62.300 -0.003 0.000 1.038 349 V CB -0.543 31.259 31.823 -0.035 0.000 0.651 349 V HN 0.375 nan 8.190 nan 0.000 0.450 350 R N -0.470 120.036 120.500 0.009 0.000 2.115 350 R HA -0.071 4.270 4.340 0.000 0.000 0.226 350 R C 2.560 178.927 176.300 0.112 0.000 1.100 350 R CA 1.386 57.513 56.100 0.045 0.000 0.980 350 R CB -0.346 29.951 30.300 -0.005 0.000 0.875 350 R HN 0.466 nan 8.270 nan 0.000 0.445 351 S N 0.563 116.301 115.700 0.063 0.000 2.345 351 S HA -0.105 4.365 4.470 0.000 0.000 0.220 351 S C 1.997 176.636 174.600 0.065 0.000 1.031 351 S CA 1.465 59.698 58.200 0.055 0.000 0.996 351 S CB -0.132 63.083 63.200 0.025 0.000 0.882 351 S HN 0.255 nan 8.310 nan 0.000 0.445 352 S N 1.103 116.839 115.700 0.059 0.000 2.402 352 S HA -0.121 4.350 4.470 0.000 0.000 0.233 352 S C 1.493 176.136 174.600 0.071 0.000 1.030 352 S CA 1.263 59.489 58.200 0.043 0.000 1.003 352 S CB -0.411 62.810 63.200 0.034 0.000 0.813 352 S HN 0.537 nan 8.310 nan 0.000 0.477 353 F N 2.998 122.932 119.950 -0.027 0.000 2.128 353 F HA -0.041 4.486 4.527 0.000 0.000 0.295 353 F C 1.911 177.704 175.800 -0.011 0.000 1.100 353 F CA 1.195 59.182 58.000 -0.021 0.000 1.260 353 F CB -0.484 38.505 39.000 -0.018 0.000 1.009 353 F HN 0.070 nan 8.300 nan 0.000 0.476 354 N N 0.946 119.704 118.700 0.096 0.000 2.104 354 N HA -0.199 4.541 4.740 0.000 0.000 0.190 354 N C 1.435 176.902 175.510 -0.072 0.000 1.024 354 N CA 1.534 54.581 53.050 -0.006 0.000 0.853 354 N CB -0.804 37.724 38.487 0.070 0.000 1.008 354 N HN 0.282 nan 8.380 nan 0.000 0.424 355 N N 0.633 119.310 118.700 -0.038 0.000 2.166 355 N HA -0.084 4.657 4.740 0.000 0.000 0.186 355 N C 1.734 177.208 175.510 -0.061 0.000 1.019 355 N CA 0.353 53.381 53.050 -0.036 0.000 0.856 355 N CB -0.268 38.208 38.487 -0.019 0.000 0.993 355 N HN 0.271 nan 8.380 nan 0.000 0.426 356 I N 0.963 121.465 120.570 -0.113 0.000 2.286 356 I HA -0.120 4.050 4.170 0.000 0.000 0.245 356 I C 1.585 177.648 176.117 -0.090 0.000 1.104 356 I CA 1.110 62.336 61.300 -0.124 0.000 1.397 356 I CB -0.137 37.754 38.000 -0.181 0.000 1.072 356 I HN 0.027 nan 8.210 nan 0.000 0.417 357 N N 1.106 119.678 118.700 -0.213 0.000 2.120 357 N HA -0.112 4.628 4.740 0.000 0.000 0.188 357 N C 1.890 177.350 175.510 -0.084 0.000 1.024 357 N CA 1.533 54.470 53.050 -0.189 0.000 0.852 357 N CB -0.465 37.822 38.487 -0.334 0.000 1.003 357 N HN 0.498 nan 8.380 nan 0.000 0.424 358 A N 0.056 122.835 122.820 -0.068 0.000 1.933 358 A HA -0.078 4.243 4.320 0.000 0.000 0.218 358 A C 2.508 180.101 177.584 0.014 0.000 1.175 358 A CA 1.639 53.660 52.037 -0.026 0.000 0.628 358 A CB -0.694 18.296 19.000 -0.018 0.000 0.814 358 A HN 0.273 nan 8.150 nan 0.000 0.444 359 S N -0.559 115.168 115.700 0.045 0.000 2.383 359 S HA -0.071 4.399 4.470 0.000 0.000 0.227 359 S C 1.840 176.523 174.600 0.138 0.000 1.026 359 S CA 1.208 59.478 58.200 0.116 0.000 0.981 359 S CB -0.496 62.804 63.200 0.167 0.000 0.818 359 S HN 0.515 nan 8.310 nan 0.000 0.472 360 I N 0.519 121.169 120.570 0.135 0.000 2.113 360 I HA -0.141 4.030 4.170 0.000 0.000 0.238 360 I C 2.528 178.649 176.117 0.007 0.000 1.070 360 I CA 1.093 62.425 61.300 0.053 0.000 1.332 360 I CB -0.626 37.398 38.000 0.039 0.000 1.044 360 I HN 0.192 nan 8.210 nan 0.000 0.402 361 S N -0.210 115.486 115.700 -0.007 0.000 2.462 361 S HA -0.194 4.276 4.470 0.000 0.000 0.243 361 S C 2.141 176.715 174.600 -0.043 0.000 1.003 361 S CA 1.666 59.848 58.200 -0.031 0.000 0.970 361 S CB -0.264 62.913 63.200 -0.038 0.000 0.762 361 S HN 0.427 nan 8.310 nan 0.000 0.510 362 S N 0.231 115.925 115.700 -0.010 0.000 2.421 362 S HA 0.188 4.658 4.470 0.000 0.000 0.224 362 S C 1.676 176.306 174.600 0.049 0.000 1.035 362 S CA 0.139 58.338 58.200 -0.003 0.000 0.953 362 S CB -0.162 63.096 63.200 0.096 0.000 0.810 362 S HN 0.466 nan 8.310 nan 0.000 0.497 363 I N 2.580 123.182 120.570 0.053 0.000 2.163 363 I HA -0.243 3.927 4.170 0.000 0.000 0.243 363 I C 2.100 178.220 176.117 0.006 0.000 1.085 363 I CA 1.159 62.477 61.300 0.031 0.000 1.347 363 I CB -0.473 37.519 38.000 -0.013 0.000 1.044 363 I HN 0.300 nan 8.210 nan 0.000 0.408 364 N N 1.133 119.820 118.700 -0.022 0.000 2.104 364 N HA -0.175 4.565 4.740 0.000 0.000 0.190 364 N C 1.865 177.338 175.510 -0.062 0.000 1.024 364 N CA 1.759 54.786 53.050 -0.039 0.000 0.853 364 N CB -0.509 37.951 38.487 -0.044 0.000 1.008 364 N HN 0.409 nan 8.380 nan 0.000 0.424 365 A N 0.355 123.106 122.820 -0.114 0.000 1.873 365 A HA -0.109 4.211 4.320 0.000 0.000 0.215 365 A C 1.858 179.311 177.584 -0.218 0.000 1.186 365 A CA 1.023 52.933 52.037 -0.210 0.000 0.616 365 A CB -0.875 17.920 19.000 -0.343 0.000 0.823 365 A HN 0.262 nan 8.150 nan 0.000 0.442 366 Y N -0.024 120.240 120.300 -0.061 0.000 2.373 366 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 366 Y C 2.306 178.156 175.900 -0.083 0.000 1.129 366 Y CA 1.244 59.299 58.100 -0.075 0.000 1.226 366 Y CB -0.230 38.178 38.460 -0.086 0.000 1.000 366 Y HN 0.286 nan 8.280 nan 0.000 0.549 367 K N 0.310 120.742 120.400 0.053 0.000 2.032 367 K HA -0.279 4.041 4.320 0.000 0.000 0.209 367 K C 2.209 178.801 176.600 -0.013 0.000 1.048 367 K CA 1.786 58.073 56.287 0.000 0.000 0.927 367 K CB -0.162 32.328 32.500 -0.017 0.000 0.712 367 K HN 0.351 nan 8.250 nan 0.000 0.441 368 Q N -0.354 119.431 119.800 -0.024 0.000 2.167 368 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 368 Q C 1.745 177.730 176.000 -0.027 0.000 0.970 368 Q CA 1.095 56.879 55.803 -0.032 0.000 0.855 368 Q CB -0.005 28.707 28.738 -0.044 0.000 0.911 368 Q HN 0.398 nan 8.270 nan 0.000 0.438 369 A N 0.285 123.097 122.820 -0.014 0.000 2.015 369 A HA -0.119 4.201 4.320 0.000 0.000 0.219 369 A C 2.074 179.656 177.584 -0.003 0.000 1.163 369 A CA 1.435 53.475 52.037 0.005 0.000 0.646 369 A CB -0.615 18.427 19.000 0.070 0.000 0.806 369 A HN 0.393 nan 8.150 nan 0.000 0.448 370 V N -1.258 118.647 119.914 -0.015 0.000 2.302 370 V HA -0.146 3.974 4.120 0.000 0.000 0.243 370 V C 2.385 178.447 176.094 -0.053 0.000 1.036 370 V CA 1.732 64.000 62.300 -0.054 0.000 1.020 370 V CB -1.598 30.183 31.823 -0.071 0.000 0.657 370 V HN 0.641 nan 8.190 nan 0.000 0.453 371 V N -0.508 119.383 119.914 -0.039 0.000 2.568 371 V HA -0.213 3.907 4.120 0.000 0.000 0.253 371 V C 2.507 178.581 176.094 -0.032 0.000 1.072 371 V CA 2.765 65.044 62.300 -0.034 0.000 1.084 371 V CB -0.992 30.816 31.823 -0.026 0.000 0.676 371 V HN 0.607 nan 8.190 nan 0.000 0.469 372 S N 0.370 116.051 115.700 -0.032 0.000 2.362 372 S HA 0.066 4.536 4.470 0.000 0.000 0.221 372 S C 2.167 176.748 174.600 -0.033 0.000 1.032 372 S CA 1.403 59.585 58.200 -0.029 0.000 0.973 372 S CB -0.528 62.656 63.200 -0.027 0.000 0.849 372 S HN 1.003 nan 8.310 nan 0.000 0.465 373 A N 0.573 123.368 122.820 -0.043 0.000 1.969 373 A HA -0.058 4.262 4.320 0.000 0.000 0.218 373 A C 2.051 179.594 177.584 -0.068 0.000 1.169 373 A CA 1.788 53.792 52.037 -0.055 0.000 0.635 373 A CB -0.787 18.169 19.000 -0.073 0.000 0.810 373 A HN 0.563 nan 8.150 nan 0.000 0.445 374 Q N 0.301 120.059 119.800 -0.071 0.000 1.993 374 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 374 Q C 2.303 178.279 176.000 -0.039 0.000 0.984 374 Q CA 2.345 58.108 55.803 -0.066 0.000 0.837 374 Q CB -0.558 28.145 28.738 -0.058 0.000 0.902 374 Q HN 0.530 nan 8.270 nan 0.000 0.423 375 S N -0.265 115.418 115.700 -0.029 0.000 2.387 375 S HA -0.222 4.248 4.470 0.000 0.000 0.230 375 S C 1.966 176.559 174.600 -0.013 0.000 1.035 375 S CA 1.272 59.462 58.200 -0.017 0.000 1.014 375 S CB -0.660 62.531 63.200 -0.015 0.000 0.836 375 S HN 0.511 nan 8.310 nan 0.000 0.466 376 S N 0.930 116.619 115.700 -0.018 0.000 2.355 376 S HA -0.040 4.430 4.470 0.000 0.000 0.222 376 S C 1.833 176.427 174.600 -0.009 0.000 1.031 376 S CA 1.046 59.239 58.200 -0.012 0.000 0.993 376 S CB -0.372 62.819 63.200 -0.016 0.000 0.859 376 S HN 0.383 nan 8.310 nan 0.000 0.453 377 L N 1.997 123.209 121.223 -0.019 0.000 2.044 377 L HA 0.010 4.350 4.340 0.000 0.000 0.205 377 L C 1.782 178.653 176.870 0.002 0.000 1.075 377 L CA 2.195 57.027 54.840 -0.014 0.000 0.747 377 L CB -1.014 41.027 42.059 -0.031 0.000 0.903 377 L HN 0.163 nan 8.230 nan 0.000 0.435 378 D N 0.373 120.773 120.400 -0.001 0.000 2.133 378 D HA -0.263 4.377 4.640 0.000 0.000 0.192 378 D C 2.172 178.486 176.300 0.022 0.000 1.001 378 D CA 1.893 55.900 54.000 0.011 0.000 0.844 378 D CB -0.385 40.417 40.800 0.004 0.000 0.944 378 D HN 0.530 nan 8.370 nan 0.000 0.447 379 A N 0.229 123.060 122.820 0.018 0.000 1.969 379 A HA -0.121 4.199 4.320 0.000 0.000 0.218 379 A C 2.193 179.801 177.584 0.039 0.000 1.169 379 A CA 1.113 53.164 52.037 0.025 0.000 0.635 379 A CB -0.304 18.706 19.000 0.016 0.000 0.810 379 A HN 0.109 nan 8.150 nan 0.000 0.445 380 M N -0.606 119.016 119.600 0.036 0.000 2.156 380 M HA -0.071 4.409 4.480 0.000 0.000 0.264 380 M C 2.021 178.375 176.300 0.089 0.000 1.067 380 M CA 1.142 56.472 55.300 0.050 0.000 1.131 380 M CB -1.039 31.572 32.600 0.018 0.000 1.368 380 M HN 0.456 nan 8.290 nan 0.000 0.416 381 E N 0.509 120.753 120.200 0.073 0.000 2.033 381 E HA -0.195 4.155 4.350 0.000 0.000 0.199 381 E C 2.007 178.707 176.600 0.167 0.000 1.011 381 E CA 1.726 58.198 56.400 0.120 0.000 0.815 381 E CB -0.348 29.400 29.700 0.079 0.000 0.755 381 E HN 0.474 nan 8.360 nan 0.000 0.451 382 A N 1.294 124.175 122.820 0.102 0.000 1.908 382 A HA -0.149 4.171 4.320 0.000 0.000 0.218 382 A C 2.466 180.099 177.584 0.081 0.000 1.181 382 A CA 2.213 54.297 52.037 0.078 0.000 0.627 382 A CB -1.154 17.875 19.000 0.049 0.000 0.818 382 A HN 0.361 nan 8.150 nan 0.000 0.445 383 G N -1.159 107.699 108.800 0.096 0.000 2.434 383 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 383 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 383 G C 1.483 176.450 174.900 0.111 0.000 1.202 383 G CA 1.075 46.227 45.100 0.088 0.000 0.788 383 G HN 0.603 nan 8.290 nan 0.000 0.539 384 F N 2.222 122.178 119.950 0.010 0.000 2.192 384 F HA -0.153 4.374 4.527 0.000 0.000 0.301 384 F C 2.818 178.624 175.800 0.011 0.000 1.079 384 F CA 1.818 59.825 58.000 0.012 0.000 1.303 384 F CB -0.251 38.757 39.000 0.014 0.000 1.024 384 F HN 0.226 nan 8.300 nan 0.000 0.494 385 S N -0.346 115.353 115.700 -0.001 0.000 2.400 385 S HA -0.153 4.318 4.470 0.000 0.000 0.232 385 S C 1.840 176.348 174.600 -0.154 0.000 1.025 385 S CA 1.754 59.893 58.200 -0.101 0.000 0.993 385 S CB -0.799 62.425 63.200 0.039 0.000 0.808 385 S HN 0.251 nan 8.310 nan 0.000 0.478 386 V N 0.025 119.877 119.914 -0.104 0.000 2.825 386 V HA 0.390 4.510 4.120 0.000 0.000 0.246 386 V C 1.875 177.899 176.094 -0.116 0.000 1.068 386 V CA 0.848 63.096 62.300 -0.086 0.000 1.088 386 V CB -0.227 31.574 31.823 -0.037 0.000 0.733 386 V HN 0.750 nan 8.190 nan 0.000 0.468 387 G N 0.305 109.023 108.800 -0.136 0.000 2.151 387 G HA2 -0.207 3.753 3.960 0.000 0.000 0.140 387 G HA3 -0.207 3.753 3.960 0.000 0.000 0.140 387 G C 0.780 175.660 174.900 -0.033 0.000 1.020 387 G CA 0.668 45.697 45.100 -0.119 0.000 0.688 387 G HN 0.544 nan 8.290 nan 0.000 0.500 388 T N -2.478 112.074 114.554 -0.003 0.000 3.065 388 T HA 0.441 4.791 4.350 0.000 0.000 0.252 388 T C 0.479 175.214 174.700 0.059 0.000 1.099 388 T CA 1.018 63.133 62.100 0.025 0.000 1.063 388 T CB 0.619 69.500 68.868 0.022 0.000 0.948 388 T HN 0.264 nan 8.240 nan 0.000 0.506 389 E N 1.197 121.461 120.200 0.107 0.000 2.343 389 E HA 0.454 4.804 4.350 0.000 0.000 0.270 389 E C -1.000 175.758 176.600 0.263 0.000 0.895 389 E CA -0.568 55.925 56.400 0.156 0.000 0.767 389 E CB 2.165 31.962 29.700 0.162 0.000 1.248 389 E HN 0.164 nan 8.360 nan 0.000 0.440 390 T N 1.551 116.223 114.554 0.197 0.000 2.928 390 T HA 0.285 4.635 4.350 0.000 0.000 0.284 390 T C 1.545 176.319 174.700 0.122 0.000 1.008 390 T CA -0.549 61.679 62.100 0.214 0.000 1.057 390 T CB 1.089 70.021 68.868 0.106 0.000 1.018 390 T HN 0.503 nan 8.240 nan 0.000 0.493 391 I N 2.172 122.785 120.570 0.072 0.000 2.264 391 I HA -0.197 3.974 4.170 0.000 0.000 0.248 391 I C 2.046 178.085 176.117 -0.129 0.000 1.111 391 I CA 1.437 62.601 61.300 -0.226 0.000 1.382 391 I CB -0.036 37.876 38.000 -0.146 0.000 1.060 391 I HN 0.470 nan 8.210 nan 0.000 0.418 392 V N 1.255 121.145 119.914 -0.040 0.000 2.380 392 V HA -0.337 3.784 4.120 0.000 0.000 0.251 392 V C 1.949 178.025 176.094 -0.029 0.000 1.063 392 V CA 2.319 64.603 62.300 -0.025 0.000 1.055 392 V CB -0.939 30.884 31.823 -0.002 0.000 0.657 392 V HN 0.500 nan 8.190 nan 0.000 0.455 393 D N -0.370 120.015 120.400 -0.026 0.000 2.213 393 D HA -0.030 4.611 4.640 0.000 0.000 0.205 393 D C 2.072 178.344 176.300 -0.047 0.000 0.961 393 D CA 0.841 54.829 54.000 -0.020 0.000 0.853 393 D CB -0.043 40.761 40.800 0.007 0.000 0.967 393 D HN 0.384 nan 8.370 nan 0.000 0.496 394 V N 0.850 120.698 119.914 -0.110 0.000 2.719 394 V HA -0.120 4.000 4.120 0.000 0.000 0.252 394 V C 2.237 178.265 176.094 -0.110 0.000 1.065 394 V CA 0.747 62.954 62.300 -0.154 0.000 1.086 394 V CB -0.119 31.482 31.823 -0.371 0.000 0.700 394 V HN 0.095 nan 8.190 nan 0.000 0.467 395 L N -0.167 120.998 121.223 -0.097 0.000 2.023 395 L HA -0.083 4.258 4.340 0.000 0.000 0.205 395 L C 2.237 179.103 176.870 -0.007 0.000 1.073 395 L CA 1.774 56.590 54.840 -0.040 0.000 0.745 395 L CB -1.070 40.969 42.059 -0.034 0.000 0.900 395 L HN 0.308 nan 8.230 nan 0.000 0.435 396 D N -0.559 119.834 120.400 -0.012 0.000 2.133 396 D HA -0.222 4.418 4.640 0.000 0.000 0.195 396 D C 1.984 178.286 176.300 0.004 0.000 0.997 396 D CA 1.598 55.598 54.000 -0.001 0.000 0.840 396 D CB 0.355 41.153 40.800 -0.004 0.000 0.947 396 D HN 0.358 nan 8.370 nan 0.000 0.452 397 A N 0.483 123.300 122.820 -0.005 0.000 1.968 397 A HA -0.125 4.195 4.320 0.000 0.000 0.217 397 A C 2.330 179.917 177.584 0.005 0.000 1.169 397 A CA 2.091 54.124 52.037 -0.007 0.000 0.638 397 A CB -0.650 18.340 19.000 -0.015 0.000 0.812 397 A HN 0.342 nan 8.150 nan 0.000 0.446 398 T N -2.546 112.029 114.554 0.035 0.000 2.857 398 T HA -0.104 4.246 4.350 0.000 0.000 0.266 398 T C 1.837 176.659 174.700 0.204 0.000 1.048 398 T CA 1.781 63.953 62.100 0.121 0.000 1.139 398 T CB -0.889 68.076 68.868 0.161 0.000 0.874 398 T HN 0.333 nan 8.240 nan 0.000 0.455 399 T N 2.848 117.475 114.554 0.122 0.000 2.746 399 T HA -0.130 4.220 4.350 0.000 0.000 0.267 399 T C 2.469 177.219 174.700 0.084 0.000 1.039 399 T CA 2.029 64.196 62.100 0.111 0.000 1.142 399 T CB -0.895 68.003 68.868 0.051 0.000 0.866 399 T HN 0.791 nan 8.240 nan 0.000 0.444 400 T N 0.737 115.311 114.554 0.034 0.000 2.951 400 T HA 0.056 4.406 4.350 0.000 0.000 0.268 400 T C 1.931 176.606 174.700 -0.041 0.000 1.073 400 T CA 0.554 62.655 62.100 0.001 0.000 1.134 400 T CB -0.470 68.395 68.868 -0.005 0.000 0.884 400 T HN 0.188 nan 8.240 nan 0.000 0.479 401 L N -0.084 121.086 121.223 -0.087 0.000 2.056 401 L HA 0.130 4.470 4.340 0.000 0.000 0.207 401 L C 2.110 178.786 176.870 -0.324 0.000 1.078 401 L CA 1.563 56.263 54.840 -0.235 0.000 0.749 401 L CB -0.748 41.094 42.059 -0.362 0.000 0.901 401 L HN 0.219 nan 8.230 nan 0.000 0.433 402 Y N -0.514 119.748 120.300 -0.063 0.000 2.395 402 Y HA -0.040 4.510 4.550 0.000 0.000 0.293 402 Y C 2.550 178.340 175.900 -0.183 0.000 1.123 402 Y CA 1.029 59.064 58.100 -0.109 0.000 1.227 402 Y CB -0.640 37.806 38.460 -0.023 0.000 1.012 402 Y HN 0.294 nan 8.280 nan 0.000 0.552 403 N N 0.144 118.841 118.700 -0.004 0.000 2.043 403 N HA -0.219 4.521 4.740 0.000 0.000 0.193 403 N C 2.041 177.458 175.510 -0.155 0.000 1.037 403 N CA 1.468 54.476 53.050 -0.071 0.000 0.851 403 N CB -0.258 38.210 38.487 -0.031 0.000 1.027 403 N HN 0.378 nan 8.380 nan 0.000 0.422 404 A N 1.655 124.396 122.820 -0.131 0.000 1.902 404 A HA -0.130 4.190 4.320 0.000 0.000 0.217 404 A C 2.136 179.574 177.584 -0.243 0.000 1.181 404 A CA 1.261 53.219 52.037 -0.131 0.000 0.623 404 A CB -0.303 18.670 19.000 -0.044 0.000 0.818 404 A HN 0.231 nan 8.150 nan 0.000 0.443 405 K N -1.019 119.195 120.400 -0.309 0.000 2.097 405 K HA -0.180 4.140 4.320 0.000 0.000 0.205 405 K C 2.344 178.548 176.600 -0.660 0.000 1.050 405 K CA 1.520 57.530 56.287 -0.463 0.000 0.938 405 K CB -0.114 32.057 32.500 -0.547 0.000 0.718 405 K HN 0.552 nan 8.250 nan 0.000 0.442 406 Q N 1.202 120.650 119.800 -0.587 0.000 2.002 406 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 406 Q C 1.895 177.688 176.000 -0.345 0.000 0.988 406 Q CA 1.742 57.291 55.803 -0.423 0.000 0.843 406 Q CB 0.120 28.709 28.738 -0.249 0.000 0.908 406 Q HN 0.186 nan 8.270 nan 0.000 0.420 407 E N 0.199 120.137 120.200 -0.436 0.000 2.085 407 E HA -0.207 4.144 4.350 0.000 0.000 0.194 407 E C 2.127 178.393 176.600 -0.557 0.000 0.994 407 E CA 0.976 56.986 56.400 -0.650 0.000 0.801 407 E CB -0.436 28.467 29.700 -1.329 0.000 0.743 407 E HN 0.430 nan 8.360 nan 0.000 0.453 408 L N 0.569 121.535 121.223 -0.428 0.000 2.017 408 L HA -0.191 4.149 4.340 0.000 0.000 0.208 408 L C 2.444 179.164 176.870 -0.251 0.000 1.073 408 L CA 1.373 56.072 54.840 -0.235 0.000 0.745 408 L CB -0.342 41.623 42.059 -0.156 0.000 0.894 408 L HN 0.074 nan 8.230 nan 0.000 0.432 409 A N -0.060 122.611 122.820 -0.248 0.000 1.883 409 A HA -0.301 4.019 4.320 0.000 0.000 0.217 409 A C 2.052 179.519 177.584 -0.195 0.000 1.186 409 A CA 2.136 54.039 52.037 -0.222 0.000 0.624 409 A CB -0.902 18.084 19.000 -0.024 0.000 0.822 409 A HN 0.559 nan 8.150 nan 0.000 0.444 410 N N 0.370 119.013 118.700 -0.095 0.000 2.104 410 N HA -0.136 4.604 4.740 0.000 0.000 0.190 410 N C 1.849 177.345 175.510 -0.023 0.000 1.024 410 N CA 1.804 54.855 53.050 0.002 0.000 0.853 410 N CB -0.467 37.985 38.487 -0.058 0.000 1.008 410 N HN 0.396 nan 8.380 nan 0.000 0.424 411 A N 1.178 123.939 122.820 -0.097 0.000 1.877 411 A HA -0.112 4.208 4.320 0.000 0.000 0.216 411 A C 2.333 179.896 177.584 -0.036 0.000 1.186 411 A CA 1.238 53.258 52.037 -0.029 0.000 0.620 411 A CB -0.478 18.534 19.000 0.021 0.000 0.822 411 A HN 0.341 nan 8.150 nan 0.000 0.443 412 R N -1.944 118.429 120.500 -0.211 0.000 2.081 412 R HA -0.137 4.203 4.340 0.000 0.000 0.235 412 R C 2.034 178.245 176.300 -0.148 0.000 1.131 412 R CA 1.682 57.578 56.100 -0.340 0.000 0.960 412 R CB -0.490 29.257 30.300 -0.921 0.000 0.856 412 R HN 0.633 nan 8.270 nan 0.000 0.436 413 Y N 1.209 121.431 120.300 -0.130 0.000 2.181 413 Y HA -0.175 4.376 4.550 0.001 0.000 0.288 413 Y C 2.175 177.972 175.900 -0.171 0.000 1.146 413 Y CA 0.817 58.803 58.100 -0.190 0.000 1.164 413 Y CB -0.562 37.845 38.460 -0.088 0.000 0.982 413 Y HN 0.065 nan 8.280 nan 0.000 0.515 414 N N -0.697 118.062 118.700 0.099 0.000 2.104 414 N HA -0.246 4.494 4.740 0.000 0.000 0.190 414 N C 1.848 177.388 175.510 0.049 0.000 1.024 414 N CA 1.480 54.566 53.050 0.059 0.000 0.853 414 N CB -0.992 37.533 38.487 0.064 0.000 1.008 414 N HN 0.463 nan 8.380 nan 0.000 0.424 415 Y N 2.001 122.293 120.300 -0.014 0.000 2.040 415 Y HA -0.223 4.327 4.550 0.000 0.000 0.275 415 Y C 2.251 178.140 175.900 -0.019 0.000 1.171 415 Y CA 1.686 59.793 58.100 0.011 0.000 1.123 415 Y CB -0.613 37.907 38.460 0.099 0.000 0.963 415 Y HN -0.005 nan 8.280 nan 0.000 0.493 416 L N -0.373 120.841 121.223 -0.014 0.000 2.042 416 L HA -0.280 4.060 4.340 0.000 0.000 0.210 416 L C 2.429 179.179 176.870 -0.201 0.000 1.076 416 L CA 1.063 55.806 54.840 -0.163 0.000 0.749 416 L CB -0.757 41.155 42.059 -0.246 0.000 0.893 416 L HN 0.329 nan 8.230 nan 0.000 0.432 417 I N 0.318 120.790 120.570 -0.162 0.000 2.142 417 I HA -0.273 3.897 4.170 0.000 0.000 0.240 417 I C 2.214 178.275 176.117 -0.094 0.000 1.078 417 I CA 1.543 62.801 61.300 -0.070 0.000 1.343 417 I CB -1.369 36.624 38.000 -0.013 0.000 1.046 417 I HN 0.389 nan 8.210 nan 0.000 0.405 418 N N 0.755 119.377 118.700 -0.130 0.000 2.348 418 N HA -0.224 4.516 4.740 0.000 0.000 0.185 418 N C 1.816 177.208 175.510 -0.198 0.000 1.019 418 N CA 0.907 53.872 53.050 -0.142 0.000 0.880 418 N CB -0.259 38.142 38.487 -0.144 0.000 0.965 418 N HN 0.563 nan 8.380 nan 0.000 0.437 419 Q N 0.197 119.821 119.800 -0.293 0.000 2.187 419 Q HA 0.104 4.444 4.340 0.000 0.000 0.199 419 Q C 1.988 177.900 176.000 -0.148 0.000 0.957 419 Q CA 0.422 56.052 55.803 -0.288 0.000 0.857 419 Q CB 0.257 28.746 28.738 -0.415 0.000 0.929 419 Q HN 0.338 nan 8.270 nan 0.000 0.453 420 L N 0.363 121.520 121.223 -0.109 0.000 2.131 420 L HA -0.105 4.236 4.340 0.000 0.000 0.206 420 L C 1.903 178.741 176.870 -0.054 0.000 1.087 420 L CA 0.422 55.223 54.840 -0.065 0.000 0.767 420 L CB -0.506 41.531 42.059 -0.036 0.000 0.917 420 L HN 0.220 nan 8.230 nan 0.000 0.441 421 N N 0.764 119.432 118.700 -0.052 0.000 2.137 421 N HA -0.238 4.503 4.740 0.000 0.000 0.190 421 N C 1.833 177.325 175.510 -0.030 0.000 1.017 421 N CA 1.491 54.519 53.050 -0.036 0.000 0.859 421 N CB -0.240 38.227 38.487 -0.033 0.000 1.002 421 N HN 0.321 nan 8.380 nan 0.000 0.428 422 I N 0.607 121.155 120.570 -0.038 0.000 2.315 422 I HA -0.207 3.963 4.170 0.000 0.000 0.248 422 I C 2.035 178.143 176.117 -0.016 0.000 1.117 422 I CA 1.156 62.447 61.300 -0.016 0.000 1.404 422 I CB 0.114 38.108 38.000 -0.010 0.000 1.071 422 I HN -0.063 nan 8.210 nan 0.000 0.419 423 K N 0.062 120.444 120.400 -0.030 0.000 2.057 423 K HA -0.141 4.179 4.320 0.000 0.000 0.206 423 K C 2.289 178.874 176.600 -0.025 0.000 1.050 423 K CA 1.509 57.780 56.287 -0.028 0.000 0.935 423 K CB -0.349 32.128 32.500 -0.038 0.000 0.715 423 K HN 0.201 nan 8.250 nan 0.000 0.439 424 S N -0.564 115.119 115.700 -0.029 0.000 2.419 424 S HA -0.076 4.394 4.470 0.000 0.000 0.233 424 S C 1.828 176.418 174.600 -0.018 0.000 1.016 424 S CA 1.159 59.344 58.200 -0.026 0.000 0.974 424 S CB -0.234 62.949 63.200 -0.027 0.000 0.786 424 S HN 0.398 nan 8.310 nan 0.000 0.492 425 A N 1.147 123.958 122.820 -0.014 0.000 1.930 425 A HA 0.149 4.469 4.320 0.000 0.000 0.215 425 A C 1.855 179.433 177.584 -0.010 0.000 1.176 425 A CA 1.253 53.283 52.037 -0.011 0.000 0.632 425 A CB -0.517 18.478 19.000 -0.007 0.000 0.819 425 A HN 0.640 nan 8.150 nan 0.000 0.445 426 L N -2.993 118.225 121.223 -0.008 0.000 2.592 426 L HA 0.547 4.888 4.340 0.000 0.000 0.227 426 L C 1.164 178.032 176.870 -0.004 0.000 1.127 426 L CA 0.597 55.434 54.840 -0.005 0.000 0.884 426 L CB -0.846 41.211 42.059 -0.004 0.000 1.065 426 L HN 0.440 nan 8.230 nan 0.000 0.457 427 G N 0.536 109.331 108.800 -0.008 0.000 2.256 427 G HA2 -0.276 3.684 3.960 0.000 0.000 0.272 427 G HA3 -0.276 3.684 3.960 0.000 0.000 0.272 427 G C 0.544 175.439 174.900 -0.008 0.000 1.076 427 G CA 0.593 45.688 45.100 -0.007 0.000 0.882 427 G HN 0.621 nan 8.290 nan 0.000 0.497 428 T N -2.667 111.879 114.554 -0.013 0.000 3.043 428 T HA 0.473 4.823 4.350 0.000 0.000 0.272 428 T C 1.027 175.713 174.700 -0.024 0.000 0.990 428 T CA -0.148 61.944 62.100 -0.013 0.000 0.897 428 T CB 0.424 69.287 68.868 -0.008 0.000 1.111 428 T HN 0.558 nan 8.240 nan 0.000 0.529 429 L N 3.831 125.034 121.223 -0.035 0.000 2.513 429 L HA 0.291 4.631 4.340 0.000 0.000 0.272 429 L C -0.279 176.551 176.870 -0.066 0.000 1.187 429 L CA 0.265 55.072 54.840 -0.055 0.000 0.895 429 L CB 0.100 42.120 42.059 -0.064 0.000 1.147 429 L HN 0.615 nan 8.230 nan 0.000 0.483 430 N N 1.766 120.420 118.700 -0.077 0.000 3.344 430 N HA 0.101 4.841 4.740 0.000 0.000 0.296 430 N C 0.144 175.588 175.510 -0.110 0.000 1.571 430 N CA -0.721 52.281 53.050 -0.080 0.000 0.844 430 N CB 0.422 38.892 38.487 -0.028 0.000 1.718 430 N HN 0.365 nan 8.380 nan 0.000 0.589 431 E N -0.344 119.819 120.200 -0.062 0.000 2.130 431 E HA -0.212 4.138 4.350 0.000 0.000 0.196 431 E C 1.190 177.770 176.600 -0.033 0.000 0.998 431 E CA 1.548 57.927 56.400 -0.036 0.000 0.806 431 E CB -0.065 29.679 29.700 0.074 0.000 0.738 431 E HN 0.446 nan 8.360 nan 0.000 0.459 432 Q N 0.729 120.518 119.800 -0.020 0.000 2.096 432 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 432 Q C 1.770 177.755 176.000 -0.026 0.000 0.993 432 Q CA 1.386 57.180 55.803 -0.015 0.000 0.862 432 Q CB -0.343 28.389 28.738 -0.010 0.000 0.915 432 Q HN 0.418 nan 8.270 nan 0.000 0.416 433 D N 0.094 120.469 120.400 -0.043 0.000 2.178 433 D HA -0.092 4.549 4.640 0.000 0.000 0.202 433 D C 1.926 178.198 176.300 -0.047 0.000 0.974 433 D CA 0.521 54.494 54.000 -0.044 0.000 0.841 433 D CB 0.107 40.873 40.800 -0.056 0.000 0.953 433 D HN 0.100 nan 8.370 nan 0.000 0.478 434 L N 0.549 121.724 121.223 -0.079 0.000 2.240 434 L HA -0.024 4.317 4.340 0.000 0.000 0.211 434 L C 2.039 178.881 176.870 -0.046 0.000 1.106 434 L CA 0.631 55.417 54.840 -0.089 0.000 0.793 434 L CB -0.305 41.643 42.059 -0.185 0.000 0.927 434 L HN -0.019 nan 8.230 nan 0.000 0.446 435 L N -0.583 120.623 121.223 -0.027 0.000 2.072 435 L HA -0.018 4.322 4.340 0.000 0.000 0.205 435 L C 2.530 179.403 176.870 0.005 0.000 1.079 435 L CA 1.866 56.702 54.840 -0.006 0.000 0.752 435 L CB -0.938 41.122 42.059 0.001 0.000 0.906 435 L HN 0.187 nan 8.230 nan 0.000 0.436 436 A N -0.011 122.811 122.820 0.003 0.000 1.884 436 A HA -0.256 4.064 4.320 0.000 0.000 0.219 436 A C 2.224 179.827 177.584 0.033 0.000 1.197 436 A CA 2.469 54.513 52.037 0.011 0.000 0.637 436 A CB -1.177 17.825 19.000 0.003 0.000 0.827 436 A HN 0.525 nan 8.150 nan 0.000 0.450 437 L N -0.800 120.454 121.223 0.053 0.000 2.275 437 L HA -0.130 4.210 4.340 0.000 0.000 0.215 437 L C 2.261 179.201 176.870 0.117 0.000 1.119 437 L CA 1.054 55.962 54.840 0.113 0.000 0.790 437 L CB -0.697 41.473 42.059 0.184 0.000 0.919 437 L HN 0.388 nan 8.230 nan 0.000 0.443 438 N N 1.105 119.841 118.700 0.062 0.000 2.272 438 N HA -0.179 4.561 4.740 0.000 0.000 0.185 438 N C 1.446 176.996 175.510 0.067 0.000 1.014 438 N CA 1.352 54.431 53.050 0.049 0.000 0.870 438 N CB -0.185 38.310 38.487 0.014 0.000 0.975 438 N HN 0.442 nan 8.380 nan 0.000 0.433 439 N N -0.156 118.580 118.700 0.060 0.000 2.106 439 N HA -0.064 4.676 4.740 0.000 0.000 0.188 439 N C 1.614 177.174 175.510 0.083 0.000 1.029 439 N CA 1.259 54.343 53.050 0.057 0.000 0.848 439 N CB -0.235 38.273 38.487 0.036 0.000 1.007 439 N HN 0.196 nan 8.380 nan 0.000 0.423 440 A N 1.061 123.947 122.820 0.110 0.000 2.070 440 A HA 0.014 4.334 4.320 0.000 0.000 0.220 440 A C 0.762 178.469 177.584 0.205 0.000 1.159 440 A CA 0.714 52.848 52.037 0.163 0.000 0.656 440 A CB -0.568 18.553 19.000 0.203 0.000 0.800 440 A HN 0.163 nan 8.150 nan 0.000 0.453 441 L N -0.401 120.940 121.223 0.197 0.000 2.357 441 L HA 0.488 4.828 4.340 0.000 0.000 0.273 441 L C 1.035 177.985 176.870 0.133 0.000 1.080 441 L CA 0.100 55.061 54.840 0.202 0.000 0.803 441 L CB 1.625 43.822 42.059 0.231 0.000 1.174 441 L HN 0.383 nan 8.230 nan 0.000 0.443 442 S N 0.165 115.937 115.700 0.118 0.000 5.323 442 S HA -0.011 4.459 4.470 0.000 0.000 0.152 442 S C 0.022 174.663 174.600 0.067 0.000 1.116 442 S CA -0.614 57.635 58.200 0.082 0.000 1.363 442 S CB -0.223 63.019 63.200 0.069 0.000 1.891 442 S HN 0.603 nan 8.310 nan 0.000 0.543 443 K N 4.301 124.740 120.400 0.065 0.000 2.382 443 K HA 0.432 4.752 4.320 0.000 0.000 0.286 443 K C -3.019 173.605 176.600 0.041 0.000 1.062 443 K CA -1.094 55.220 56.287 0.046 0.000 1.000 443 K CB -0.252 32.271 32.500 0.038 0.000 0.954 443 K HN 0.105 nan 8.250 nan 0.000 0.470 444 P HA -0.005 nan 4.420 nan 0.000 0.276 444 P C -0.759 176.541 177.300 -0.001 0.000 1.235 444 P CA -0.625 62.483 63.100 0.014 0.000 0.772 444 P CB 1.198 32.906 31.700 0.013 0.000 0.871 445 V N 0.404 120.306 119.914 -0.019 0.000 2.715 445 V HA 0.650 4.771 4.120 0.000 0.000 0.310 445 V C 0.124 176.190 176.094 -0.045 0.000 1.054 445 V CA -0.961 61.321 62.300 -0.030 0.000 0.928 445 V CB 1.805 33.608 31.823 -0.033 0.000 1.007 445 V HN 0.474 nan 8.190 nan 0.000 0.437 446 S N 1.840 117.519 115.700 -0.036 0.000 2.565 446 S HA 0.307 4.777 4.470 0.000 0.000 0.276 446 S C 1.248 175.822 174.600 -0.042 0.000 1.326 446 S CA 0.268 58.448 58.200 -0.034 0.000 1.045 446 S CB 1.035 64.225 63.200 -0.016 0.000 0.918 446 S HN 1.360 nan 8.310 nan 0.000 0.505 447 T N 1.053 115.582 114.554 -0.041 0.000 3.107 447 T HA 0.254 4.604 4.350 0.000 0.000 0.249 447 T C 0.239 174.945 174.700 0.010 0.000 1.096 447 T CA -0.225 61.854 62.100 -0.035 0.000 1.012 447 T CB -0.435 68.403 68.868 -0.051 0.000 0.977 447 T HN 0.529 nan 8.240 nan 0.000 0.527 448 N N 0.882 119.595 118.700 0.020 0.000 3.193 448 N HA 0.274 5.015 4.740 0.000 0.000 0.234 448 N C -2.773 172.747 175.510 0.017 0.000 1.267 448 N CA -1.084 51.980 53.050 0.023 0.000 0.875 448 N CB 1.463 39.979 38.487 0.047 0.000 1.592 448 N HN -0.149 nan 8.380 nan 0.000 0.648 449 P HA 0.018 nan 4.420 nan 0.000 0.221 449 P C 0.198 177.496 177.300 -0.004 0.000 1.150 449 P CA 0.753 63.851 63.100 -0.004 0.000 0.800 449 P CB 0.430 32.120 31.700 -0.017 0.000 0.787 450 E N -0.034 120.162 120.200 -0.006 0.000 2.351 450 E HA 0.422 4.772 4.350 0.000 0.000 0.236 450 E C -0.021 176.578 176.600 -0.002 0.000 1.341 450 E CA -0.194 56.200 56.400 -0.009 0.000 1.579 450 E CB -0.951 28.738 29.700 -0.017 0.000 1.393 450 E HN 0.044 nan 8.360 nan 0.000 0.438 451 L N 0.000 121.226 121.223 0.006 0.000 2.949 451 L HA 0.000 4.340 4.340 0.000 0.000 0.249 451 L CA 0.000 nan 54.840 nan 0.000 0.813 451 L CB 0.000 nan 42.059 nan 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502