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 2rij_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXINTKEDFL LLIKQIEQKS GYKKPKAFGI ARLDRGQLNK NKILQASFAL DATA SEQUENCE INYEQNFGSA AIXLEAFXQR GVEIDFNASE FVQTLKLEDI DFALSCFKPF DATA SEQUENCE LEEDGHQNID LLKIIKDKFK DDEFSFVCLF EDKEPLSVES IYLKLYLLST DATA SEQUENCE KKVPLRSINL NGAFGLLSNV AWSDDKPIEL EYLRANEXRL KXSNQYPKID DATA SEQUENCE FVDKFPRFLA HIIPEDNTRI LESSKVRXGA SLAAGTTIXP GASYVNFNAG DATA SEQUENCE TTGACXVEGR ISSSAIVGEG SDVGGGASIL GVLSGTSGNA ISVGKACLLG DATA SEQUENCE ANSVTGIPLG DNCIVDAGIA VLEGTKFLLK DAEELAKLNP YFNFDKEIYK DATA SEQUENCE GLELKGLNGL HFRQDSISGA XIVALNKKAV K 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.875 174.900 -0.042 0.000 0.946 0 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 3 N N 1.871 120.553 118.700 -0.030 0.000 2.407 3 N HA 0.097 4.836 4.740 -0.001 0.000 0.182 3 N C 0.790 176.259 175.510 -0.068 0.000 1.079 3 N CA 0.597 53.620 53.050 -0.046 0.000 0.882 3 N CB 1.575 40.039 38.487 -0.038 0.000 1.106 3 N HN 0.721 nan 8.380 nan 0.000 0.461 4 T N -2.100 112.419 114.554 -0.059 0.000 2.930 4 T HA 0.408 4.758 4.350 -0.001 0.000 0.290 4 T C 0.852 175.498 174.700 -0.090 0.000 1.052 4 T CA -0.689 61.359 62.100 -0.086 0.000 1.017 4 T CB 2.503 71.340 68.868 -0.053 0.000 1.137 4 T HN -0.209 nan 8.240 nan 0.000 0.511 5 K N 0.146 120.450 120.400 -0.160 0.000 2.211 5 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 5 K C 2.094 178.745 176.600 0.084 0.000 1.050 5 K CA 1.269 57.480 56.287 -0.126 0.000 0.945 5 K CB -0.037 32.321 32.500 -0.236 0.000 0.732 5 K HN 0.822 nan 8.250 nan 0.000 0.451 6 E N 1.504 121.725 120.200 0.036 0.000 2.077 6 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 6 E C 1.138 177.770 176.600 0.054 0.000 0.989 6 E CA 1.372 57.802 56.400 0.050 0.000 0.800 6 E CB 0.137 29.847 29.700 0.017 0.000 0.746 6 E HN 0.184 nan 8.360 nan 0.000 0.452 7 D N 0.099 120.525 120.400 0.043 0.000 2.117 7 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 7 D C 1.663 177.997 176.300 0.057 0.000 0.987 7 D CA 0.847 54.864 54.000 0.029 0.000 0.829 7 D CB -0.482 40.327 40.800 0.015 0.000 0.961 7 D HN 0.231 nan 8.370 nan 0.000 0.460 8 F N 1.449 121.381 119.950 -0.030 0.000 2.095 8 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 8 F C 2.181 177.992 175.800 0.020 0.000 1.104 8 F CA 1.254 59.259 58.000 0.008 0.000 1.232 8 F CB -0.318 38.749 39.000 0.112 0.000 0.987 8 F HN -0.114 nan 8.300 nan 0.000 0.475 9 L N -0.402 120.902 121.223 0.135 0.000 2.083 9 L HA -0.198 4.141 4.340 -0.001 0.000 0.209 9 L C 2.421 179.241 176.870 -0.082 0.000 1.083 9 L CA 0.950 55.800 54.840 0.017 0.000 0.752 9 L CB -0.837 41.294 42.059 0.119 0.000 0.899 9 L HN 0.299 nan 8.230 nan 0.000 0.433 10 L N -0.147 121.041 121.223 -0.059 0.000 2.083 10 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 10 L C 2.280 179.071 176.870 -0.131 0.000 1.083 10 L CA 1.499 56.291 54.840 -0.080 0.000 0.752 10 L CB -0.481 41.547 42.059 -0.051 0.000 0.899 10 L HN 0.126 nan 8.230 nan 0.000 0.433 11 L N -0.341 120.777 121.223 -0.174 0.000 2.017 11 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 11 L C 2.347 179.052 176.870 -0.274 0.000 1.073 11 L CA 1.943 56.654 54.840 -0.216 0.000 0.745 11 L CB -0.606 41.299 42.059 -0.256 0.000 0.894 11 L HN 0.305 nan 8.230 nan 0.000 0.432 12 I N -0.749 119.600 120.570 -0.369 0.000 2.286 12 I HA -0.330 3.840 4.170 -0.001 0.000 0.248 12 I C 2.742 178.699 176.117 -0.267 0.000 1.115 12 I CA 1.535 62.629 61.300 -0.344 0.000 1.392 12 I CB -0.519 37.267 38.000 -0.357 0.000 1.065 12 I HN 0.200 nan 8.210 nan 0.000 0.418 13 K N 0.423 120.702 120.400 -0.203 0.000 2.057 13 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 13 K C 2.007 178.494 176.600 -0.188 0.000 1.049 13 K CA 1.759 57.944 56.287 -0.170 0.000 0.931 13 K CB -0.462 31.970 32.500 -0.113 0.000 0.714 13 K HN 0.506 nan 8.250 nan 0.000 0.440 14 Q N -0.494 119.203 119.800 -0.172 0.000 2.084 14 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 14 Q C 2.293 178.171 176.000 -0.203 0.000 0.978 14 Q CA 2.128 57.837 55.803 -0.157 0.000 0.844 14 Q CB -0.324 28.342 28.738 -0.119 0.000 0.898 14 Q HN 0.488 nan 8.270 nan 0.000 0.426 15 I N 0.764 121.180 120.570 -0.257 0.000 2.179 15 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 15 I C 1.910 177.669 176.117 -0.596 0.000 1.088 15 I CA 1.323 62.424 61.300 -0.331 0.000 1.357 15 I CB -0.186 37.622 38.000 -0.320 0.000 1.051 15 I HN 0.202 nan 8.210 nan 0.000 0.409 16 E N 0.194 119.981 120.200 -0.688 0.000 2.347 16 E HA -0.174 4.175 4.350 -0.001 0.000 0.196 16 E C 1.700 178.034 176.600 -0.444 0.000 1.008 16 E CA 0.494 56.347 56.400 -0.912 0.000 0.852 16 E CB 0.041 29.397 29.700 -0.573 0.000 0.783 16 E HN 0.569 nan 8.360 nan 0.000 0.505 17 Q N 0.500 120.122 119.800 -0.297 0.000 2.360 17 Q HA 0.073 4.413 4.340 -0.001 0.000 0.202 17 Q C -0.062 175.850 176.000 -0.147 0.000 0.915 17 Q CA 0.079 55.775 55.803 -0.178 0.000 0.943 17 Q CB 0.355 29.011 28.738 -0.136 0.000 1.064 17 Q HN 0.059 nan 8.270 nan 0.000 0.511 18 K N 0.893 121.190 120.400 -0.172 0.000 2.276 18 K HA 0.092 4.411 4.320 -0.001 0.000 0.259 18 K C 0.142 176.684 176.600 -0.097 0.000 1.001 18 K CA -0.074 56.150 56.287 -0.105 0.000 0.927 18 K CB 0.690 33.149 32.500 -0.068 0.000 0.969 18 K HN -0.097 nan 8.250 nan 0.000 0.490 19 S N 0.698 116.357 115.700 -0.068 0.000 2.510 19 S HA 0.238 4.708 4.470 -0.001 0.000 0.279 19 S C 1.043 175.583 174.600 -0.100 0.000 1.284 19 S CA 0.704 58.864 58.200 -0.067 0.000 1.059 19 S CB -0.189 62.991 63.200 -0.033 0.000 0.901 19 S HN 0.809 nan 8.310 nan 0.000 0.491 20 G N 3.707 112.428 108.800 -0.133 0.000 2.189 20 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.267 20 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.267 20 G C 0.072 174.666 174.900 -0.509 0.000 0.975 20 G CA 0.482 45.470 45.100 -0.187 0.000 0.644 20 G HN 0.933 nan 8.290 nan 0.000 0.537 21 Y N 1.589 121.416 120.300 -0.788 0.000 2.810 21 Y HA 0.370 4.920 4.550 -0.000 0.000 0.332 21 Y C 0.753 176.178 175.900 -0.793 0.000 1.243 21 Y CA 0.956 58.292 58.100 -1.275 0.000 1.537 21 Y CB 0.419 38.444 38.460 -0.726 0.000 1.265 21 Y HN 0.207 nan 8.280 nan 0.000 0.572 22 K N 5.975 125.590 120.400 -1.309 0.000 2.397 22 K HA 0.301 4.620 4.320 -0.001 0.000 0.253 22 K C -0.938 175.418 176.600 -0.407 0.000 0.932 22 K CA -1.044 54.922 56.287 -0.534 0.000 0.795 22 K CB 1.608 33.895 32.500 -0.354 0.000 1.159 22 K HN 0.560 nan 8.250 nan 0.000 0.424 23 K N 3.351 123.749 120.400 -0.004 0.000 2.412 23 K HA 0.115 4.435 4.320 -0.001 0.000 0.281 23 K C -2.359 174.462 176.600 0.368 0.000 1.027 23 K CA -1.532 54.884 56.287 0.215 0.000 0.989 23 K CB 0.092 32.576 32.500 -0.027 0.000 0.935 23 K HN 0.241 nan 8.250 nan 0.000 0.475 24 P HA 0.010 nan 4.420 nan 0.000 0.268 24 P C -0.165 177.384 177.300 0.416 0.000 1.205 24 P CA -0.050 63.265 63.100 0.359 0.000 0.771 24 P CB 0.667 32.506 31.700 0.230 0.000 0.858 25 K N 1.136 121.697 120.400 0.267 0.000 2.243 25 K HA 0.263 4.582 4.320 -0.001 0.000 0.201 25 K C 0.613 177.267 176.600 0.090 0.000 1.051 25 K CA 0.671 57.062 56.287 0.173 0.000 0.970 25 K CB 0.262 32.840 32.500 0.130 0.000 0.755 25 K HN 0.523 nan 8.250 nan 0.000 0.465 26 A N 1.210 124.131 122.820 0.167 0.000 2.520 26 A HA 0.650 4.970 4.320 -0.001 0.000 0.298 26 A C -1.321 176.360 177.584 0.161 0.000 1.051 26 A CA -0.824 51.297 52.037 0.140 0.000 0.690 26 A CB 0.944 20.032 19.000 0.146 0.000 1.281 26 A HN 0.204 nan 8.150 nan 0.000 0.402 27 F N -0.528 119.369 119.950 -0.088 0.000 2.693 27 F HA 0.908 5.435 4.527 -0.001 0.000 0.309 27 F C -0.106 175.617 175.800 -0.129 0.000 1.129 27 F CA -0.163 57.734 58.000 -0.172 0.000 0.948 27 F CB 1.005 39.949 39.000 -0.093 0.000 1.315 27 F HN 1.421 nan 8.300 nan 0.000 0.447 28 G N 0.912 109.704 108.800 -0.014 0.000 2.488 28 G HA2 0.555 4.514 3.960 -0.001 0.000 0.301 28 G HA3 0.555 4.514 3.960 -0.001 0.000 0.301 28 G C -2.395 172.718 174.900 0.354 0.000 1.339 28 G CA -0.972 44.226 45.100 0.164 0.000 0.803 28 G HN 0.840 nan 8.290 nan 0.000 0.482 29 I N 1.108 121.901 120.570 0.373 0.000 2.378 29 I HA 0.598 4.767 4.170 -0.001 0.000 0.291 29 I C 0.466 176.498 176.117 -0.142 0.000 0.992 29 I CA -0.764 60.667 61.300 0.219 0.000 1.154 29 I CB 1.866 40.025 38.000 0.266 0.000 1.315 29 I HN 0.667 nan 8.210 nan 0.000 0.448 30 A N 6.684 129.233 122.820 -0.451 0.000 2.324 30 A HA 0.615 4.935 4.320 -0.001 0.000 0.330 30 A C -0.257 177.169 177.584 -0.263 0.000 1.165 30 A CA -0.663 50.888 52.037 -0.809 0.000 0.813 30 A CB 1.002 19.281 19.000 -1.202 0.000 1.197 30 A HN 0.794 nan 8.150 nan 0.000 0.484 31 R N 2.558 122.924 120.500 -0.223 0.000 2.265 31 R HA 0.520 4.859 4.340 -0.001 0.000 0.314 31 R C -1.223 174.880 176.300 -0.328 0.000 1.053 31 R CA -0.279 55.656 56.100 -0.275 0.000 0.931 31 R CB 0.252 30.434 30.300 -0.197 0.000 1.024 31 R HN 0.719 nan 8.270 nan 0.000 0.457 32 L N 3.656 124.664 121.223 -0.359 0.000 2.322 32 L HA 0.373 4.712 4.340 -0.001 0.000 0.279 32 L C -0.322 176.382 176.870 -0.278 0.000 1.036 32 L CA -0.877 53.781 54.840 -0.303 0.000 0.807 32 L CB 1.743 43.643 42.059 -0.265 0.000 1.226 32 L HN 0.523 nan 8.230 nan 0.000 0.433 33 D N 2.795 123.050 120.400 -0.242 0.000 2.280 33 D HA 0.400 5.040 4.640 -0.001 0.000 0.236 33 D C -0.241 175.928 176.300 -0.219 0.000 1.082 33 D CA -0.345 53.523 54.000 -0.221 0.000 0.834 33 D CB 1.863 42.547 40.800 -0.193 0.000 1.100 33 D HN 0.372 nan 8.370 nan 0.000 0.486 34 R N 0.249 120.622 120.500 -0.212 0.000 2.758 34 R HA 0.586 4.925 4.340 -0.001 0.000 0.265 34 R C 0.653 176.832 176.300 -0.201 0.000 1.016 34 R CA -0.941 55.045 56.100 -0.191 0.000 1.040 34 R CB 1.123 31.320 30.300 -0.172 0.000 1.152 34 R HN 0.320 nan 8.270 nan 0.000 0.503 35 G N 0.740 109.433 108.800 -0.178 0.000 2.380 35 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.242 35 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.242 35 G C 0.177 174.964 174.900 -0.189 0.000 1.298 35 G CA -0.252 44.740 45.100 -0.180 0.000 0.878 35 G HN 0.552 nan 8.290 nan 0.000 0.542 36 Q N 1.177 120.826 119.800 -0.251 0.000 2.167 36 Q HA 0.035 4.374 4.340 -0.001 0.000 0.202 36 Q C 2.468 178.393 176.000 -0.124 0.000 0.970 36 Q CA 1.131 56.749 55.803 -0.308 0.000 0.855 36 Q CB -0.063 28.230 28.738 -0.741 0.000 0.911 36 Q HN 0.651 nan 8.270 nan 0.000 0.438 37 L N -0.958 120.235 121.223 -0.050 0.000 2.347 37 L HA 0.130 4.469 4.340 -0.001 0.000 0.196 37 L C -0.177 176.675 176.870 -0.030 0.000 1.072 37 L CA 0.222 55.068 54.840 0.009 0.000 0.817 37 L CB 0.141 42.231 42.059 0.050 0.000 1.029 37 L HN 0.098 nan 8.230 nan 0.000 0.478 38 N N -0.383 118.286 118.700 -0.052 0.000 2.678 38 N HA 0.056 4.795 4.740 -0.001 0.000 0.231 38 N C 0.404 175.866 175.510 -0.080 0.000 1.038 38 N CA -0.177 52.838 53.050 -0.058 0.000 0.932 38 N CB 1.236 39.691 38.487 -0.055 0.000 1.176 38 N HN -0.213 nan 8.380 nan 0.000 0.511 39 K N 0.274 120.628 120.400 -0.077 0.000 2.439 39 K HA 0.045 4.365 4.320 -0.001 0.000 0.197 39 K C 0.945 177.490 176.600 -0.091 0.000 1.041 39 K CA 0.553 56.785 56.287 -0.092 0.000 0.970 39 K CB -0.293 32.157 32.500 -0.083 0.000 0.773 39 K HN 0.559 nan 8.250 nan 0.000 0.479 40 N N 0.468 119.122 118.700 -0.076 0.000 2.412 40 N HA -0.005 4.734 4.740 -0.001 0.000 0.184 40 N C 0.360 175.821 175.510 -0.082 0.000 1.101 40 N CA 0.243 53.248 53.050 -0.074 0.000 0.881 40 N CB 0.212 38.665 38.487 -0.057 0.000 0.969 40 N HN 0.327 nan 8.380 nan 0.000 0.459 41 K N 1.737 122.083 120.400 -0.090 0.000 2.312 41 K HA 0.163 4.483 4.320 -0.001 0.000 0.287 41 K C -0.495 176.034 176.600 -0.118 0.000 1.062 41 K CA -0.386 55.843 56.287 -0.096 0.000 0.934 41 K CB 0.551 32.992 32.500 -0.098 0.000 1.027 41 K HN -0.164 nan 8.250 nan 0.000 0.478 42 I N 7.325 127.827 120.570 -0.113 0.000 2.322 42 I HA 0.016 4.186 4.170 -0.001 0.000 0.292 42 I C 1.042 177.081 176.117 -0.129 0.000 1.060 42 I CA 0.031 61.251 61.300 -0.134 0.000 1.309 42 I CB 0.680 38.604 38.000 -0.125 0.000 1.415 42 I HN 0.705 nan 8.210 nan 0.000 0.492 43 L N 4.418 125.541 121.223 -0.167 0.000 2.375 43 L HA 0.175 4.515 4.340 -0.001 0.000 0.215 43 L C 0.791 177.595 176.870 -0.111 0.000 1.108 43 L CA 0.425 55.162 54.840 -0.172 0.000 0.830 43 L CB -0.039 41.852 42.059 -0.281 0.000 0.959 43 L HN 0.659 nan 8.230 nan 0.000 0.457 44 Q N -0.678 118.996 119.800 -0.211 0.000 2.594 44 Q HA 0.632 4.971 4.340 -0.001 0.000 0.278 44 Q C -2.157 173.499 176.000 -0.575 0.000 0.961 44 Q CA -0.442 55.123 55.803 -0.396 0.000 0.844 44 Q CB 2.478 31.214 28.738 -0.004 0.000 1.475 44 Q HN 0.057 nan 8.270 nan 0.000 0.389 45 A N 1.532 123.758 122.820 -0.990 0.000 2.393 45 A HA 0.837 5.157 4.320 -0.001 0.000 0.306 45 A C -1.292 176.161 177.584 -0.219 0.000 1.050 45 A CA -0.465 51.233 52.037 -0.565 0.000 0.724 45 A CB 2.102 20.817 19.000 -0.476 0.000 1.248 45 A HN 0.483 nan 8.150 nan 0.000 0.424 46 S N 0.957 116.553 115.700 -0.173 0.000 2.502 46 S HA 0.784 5.254 4.470 -0.001 0.000 0.304 46 S C -1.151 173.315 174.600 -0.223 0.000 1.097 46 S CA -0.210 58.059 58.200 0.116 0.000 1.045 46 S CB 0.620 63.902 63.200 0.137 0.000 1.019 46 S HN 0.465 nan 8.310 nan 0.000 0.481 47 F N 0.813 120.628 119.950 -0.225 0.000 2.522 47 F HA 0.647 5.173 4.527 -0.001 0.000 0.324 47 F C 0.869 176.581 175.800 -0.147 0.000 1.077 47 F CA -0.930 56.867 58.000 -0.339 0.000 0.944 47 F CB 1.690 40.233 39.000 -0.761 0.000 1.175 47 F HN 0.689 nan 8.300 nan 0.000 0.468 48 A N 1.880 124.766 122.820 0.111 0.000 2.343 48 A HA 0.511 4.831 4.320 -0.001 0.000 0.223 48 A C -0.567 177.053 177.584 0.060 0.000 1.214 48 A CA 0.233 52.327 52.037 0.095 0.000 0.900 48 A CB 0.174 19.216 19.000 0.070 0.000 0.942 48 A HN 0.537 nan 8.150 nan 0.000 0.507 49 L N 0.552 121.799 121.223 0.041 0.000 2.543 49 L HA 0.542 4.881 4.340 -0.001 0.000 0.265 49 L C -1.904 174.900 176.870 -0.109 0.000 0.945 49 L CA -0.309 54.516 54.840 -0.024 0.000 0.869 49 L CB 1.837 43.884 42.059 -0.019 0.000 1.294 49 L HN 0.049 nan 8.230 nan 0.000 0.405 50 I N 4.203 124.669 120.570 -0.174 0.000 2.433 50 I HA 0.446 4.616 4.170 -0.001 0.000 0.292 50 I C -0.565 175.376 176.117 -0.293 0.000 1.001 50 I CA -0.546 60.581 61.300 -0.288 0.000 1.119 50 I CB 1.796 39.657 38.000 -0.232 0.000 1.289 50 I HN 0.603 nan 8.210 nan 0.000 0.438 51 N N 5.834 124.247 118.700 -0.478 0.000 2.392 51 N HA 0.295 5.035 4.740 -0.001 0.000 0.283 51 N C -1.453 173.894 175.510 -0.270 0.000 1.003 51 N CA -0.382 52.346 53.050 -0.536 0.000 0.892 51 N CB 2.588 40.293 38.487 -1.303 0.000 1.193 51 N HN 0.474 nan 8.380 nan 0.000 0.487 52 Y N 2.017 122.177 120.300 -0.232 0.000 2.326 52 Y HA 0.110 4.660 4.550 -0.001 0.000 0.329 52 Y C -0.133 175.725 175.900 -0.071 0.000 0.973 52 Y CA -0.546 57.487 58.100 -0.110 0.000 1.162 52 Y CB 0.609 39.025 38.460 -0.074 0.000 1.147 52 Y HN 0.489 nan 8.280 nan 0.000 0.456 53 E N 4.370 124.224 120.200 -0.576 0.000 2.269 53 E HA -0.282 4.067 4.350 -0.001 0.000 0.223 53 E C -0.967 175.401 176.600 -0.387 0.000 1.244 53 E CA 1.378 57.568 56.400 -0.351 0.000 0.713 53 E CB -1.147 28.297 29.700 -0.426 0.000 1.178 53 E HN 0.866 nan 8.360 nan 0.000 0.370 54 Q N -1.633 117.695 119.800 -0.786 0.000 2.633 54 Q HA 0.452 4.791 4.340 -0.001 0.000 0.289 54 Q C -0.478 175.170 176.000 -0.586 0.000 0.940 54 Q CA -0.915 54.519 55.803 -0.615 0.000 0.785 54 Q CB 0.894 29.493 28.738 -0.231 0.000 1.467 54 Q HN -0.077 nan 8.270 nan 0.000 0.401 55 N N 0.252 118.802 118.700 -0.250 0.000 2.738 55 N HA -0.178 4.561 4.740 -0.001 0.000 0.249 55 N C -0.362 175.256 175.510 0.180 0.000 1.047 55 N CA 1.088 54.179 53.050 0.067 0.000 0.707 55 N CB -1.383 37.211 38.487 0.179 0.000 0.937 55 N HN 0.579 nan 8.380 nan 0.000 0.545 56 F N 0.003 120.115 119.950 0.270 0.000 2.234 56 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 56 F C 2.577 178.460 175.800 0.138 0.000 1.087 56 F CA 1.246 59.368 58.000 0.204 0.000 1.340 56 F CB -0.444 38.657 39.000 0.168 0.000 1.031 56 F HN 0.307 nan 8.300 nan 0.000 0.500 57 G N -0.534 108.455 108.800 0.315 0.000 2.440 57 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 57 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 57 G C 1.857 176.882 174.900 0.208 0.000 1.154 57 G CA 1.209 46.429 45.100 0.201 0.000 0.767 57 G HN 0.358 nan 8.290 nan 0.000 0.552 58 S N 1.137 117.038 115.700 0.335 0.000 2.368 58 S HA -0.005 4.465 4.470 -0.001 0.000 0.225 58 S C 2.777 177.461 174.600 0.140 0.000 1.030 58 S CA 1.178 59.632 58.200 0.422 0.000 0.999 58 S CB -0.388 63.129 63.200 0.528 0.000 0.844 58 S HN 0.598 nan 8.310 nan 0.000 0.459 59 A N 1.672 124.384 122.820 -0.181 0.000 1.902 59 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 59 A C 2.366 179.927 177.584 -0.039 0.000 1.181 59 A CA 1.669 53.420 52.037 -0.477 0.000 0.623 59 A CB -1.081 17.466 19.000 -0.754 0.000 0.818 59 A HN 0.514 nan 8.150 nan 0.000 0.443 60 A N -0.186 122.681 122.820 0.078 0.000 1.902 60 A HA 0.083 4.403 4.320 -0.001 0.000 0.217 60 A C 1.281 178.864 177.584 -0.001 0.000 1.181 60 A CA 0.913 53.011 52.037 0.102 0.000 0.623 60 A CB -0.496 18.480 19.000 -0.041 0.000 0.818 60 A HN 0.396 nan 8.150 nan 0.000 0.443 64 E N 1.932 122.153 120.200 0.035 0.000 2.153 64 E HA -0.088 4.262 4.350 -0.001 0.000 0.194 64 E C 1.960 178.392 176.600 -0.280 0.000 0.988 64 E CA 1.740 58.124 56.400 -0.027 0.000 0.811 64 E CB 0.086 29.814 29.700 0.046 0.000 0.746 64 E HN 0.440 nan 8.360 nan 0.000 0.466 65 A N -0.159 122.450 122.820 -0.352 0.000 1.940 65 A HA -0.071 4.248 4.320 -0.001 0.000 0.219 65 A C 0.806 178.067 177.584 -0.537 0.000 1.176 65 A CA 0.939 52.563 52.037 -0.688 0.000 0.631 65 A CB -0.659 18.072 19.000 -0.449 0.000 0.814 65 A HN 0.240 nan 8.150 nan 0.000 0.446 69 R N 0.364 120.784 120.500 -0.134 0.000 2.480 69 R HA 0.542 4.881 4.340 -0.001 0.000 0.277 69 R C 1.238 177.536 176.300 -0.003 0.000 1.008 69 R CA 0.778 56.843 56.100 -0.057 0.000 1.090 69 R CB 0.347 30.623 30.300 -0.040 0.000 1.234 69 R HN 0.477 nan 8.270 nan 0.000 0.549 70 G N 0.531 109.330 108.800 -0.001 0.000 2.157 70 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.248 70 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.248 70 G C 0.097 175.020 174.900 0.039 0.000 0.979 70 G CA 0.023 45.132 45.100 0.016 0.000 0.650 70 G HN 0.199 nan 8.290 nan 0.000 0.529 71 V N 1.253 121.211 119.914 0.072 0.000 2.521 71 V HA 0.528 4.648 4.120 -0.001 0.000 0.286 71 V C 0.895 177.014 176.094 0.042 0.000 1.034 71 V CA 0.794 63.147 62.300 0.088 0.000 1.045 71 V CB 0.747 32.671 31.823 0.169 0.000 0.974 71 V HN 0.828 nan 8.190 nan 0.000 0.480 72 E N 6.079 126.295 120.200 0.025 0.000 2.089 72 E HA 0.509 4.858 4.350 -0.001 0.000 0.284 72 E C -0.404 176.155 176.600 -0.069 0.000 1.023 72 E CA -0.444 55.950 56.400 -0.010 0.000 0.819 72 E CB 0.607 30.309 29.700 0.004 0.000 1.076 72 E HN 0.692 nan 8.360 nan 0.000 0.396 73 I N 2.503 122.946 120.570 -0.212 0.000 2.325 73 I HA 0.165 4.335 4.170 -0.001 0.000 0.291 73 I C -0.085 175.759 176.117 -0.455 0.000 1.019 73 I CA -0.786 60.196 61.300 -0.530 0.000 1.302 73 I CB 1.758 39.103 38.000 -1.091 0.000 1.401 73 I HN 0.489 nan 8.210 nan 0.000 0.485 74 D N 6.395 126.619 120.400 -0.293 0.000 2.422 74 D HA 0.122 4.761 4.640 -0.001 0.000 0.227 74 D C 0.460 176.569 176.300 -0.318 0.000 1.190 74 D CA -0.088 53.800 54.000 -0.187 0.000 0.905 74 D CB 0.373 41.146 40.800 -0.045 0.000 1.034 74 D HN 0.282 nan 8.370 nan 0.000 0.507 75 F N 1.856 121.620 119.950 -0.310 0.000 2.802 75 F HA 0.059 4.586 4.527 -0.001 0.000 0.300 75 F C 1.778 177.298 175.800 -0.467 0.000 1.168 75 F CA 0.098 57.701 58.000 -0.662 0.000 1.433 75 F CB 0.021 38.630 39.000 -0.651 0.000 1.115 75 F HN 0.342 nan 8.300 nan 0.000 0.582 76 N N 0.200 118.852 118.700 -0.081 0.000 2.353 76 N HA 0.142 4.881 4.740 -0.001 0.000 0.185 76 N C 0.766 176.288 175.510 0.021 0.000 1.098 76 N CA 0.284 53.316 53.050 -0.029 0.000 0.872 76 N CB 0.088 38.571 38.487 -0.006 0.000 0.970 76 N HN 0.104 nan 8.380 nan 0.000 0.467 77 A N 0.592 123.441 122.820 0.047 0.000 2.287 77 A HA 0.322 4.641 4.320 -0.001 0.000 0.273 77 A C 1.335 179.060 177.584 0.235 0.000 1.091 77 A CA -0.206 51.907 52.037 0.125 0.000 0.817 77 A CB 0.368 19.450 19.000 0.136 0.000 1.069 77 A HN 0.245 nan 8.150 nan 0.000 0.492 78 S N -0.549 115.271 115.700 0.201 0.000 2.489 78 S HA 0.078 4.548 4.470 -0.001 0.000 0.228 78 S C 0.412 175.151 174.600 0.231 0.000 0.995 78 S CA 0.793 59.122 58.200 0.216 0.000 0.934 78 S CB -0.487 62.792 63.200 0.132 0.000 0.771 78 S HN 0.903 nan 8.310 nan 0.000 0.522 79 E N -0.839 119.495 120.200 0.225 0.000 2.430 79 E HA 0.629 4.979 4.350 -0.001 0.000 0.279 79 E C -1.700 175.004 176.600 0.174 0.000 1.003 79 E CA -1.194 55.251 56.400 0.075 0.000 0.801 79 E CB 0.953 30.667 29.700 0.023 0.000 1.313 79 E HN 0.129 nan 8.360 nan 0.000 0.459 80 F N 1.332 121.203 119.950 -0.132 0.000 2.573 80 F HA 0.560 5.086 4.527 -0.001 0.000 0.316 80 F C -2.102 173.656 175.800 -0.070 0.000 1.148 80 F CA -0.499 57.468 58.000 -0.055 0.000 0.940 80 F CB 1.915 40.931 39.000 0.027 0.000 1.214 80 F HN 0.368 nan 8.300 nan 0.000 0.448 81 V N 5.314 124.777 119.914 -0.751 0.000 2.588 81 V HA 0.671 4.790 4.120 -0.001 0.000 0.304 81 V C -1.138 174.434 176.094 -0.870 0.000 1.042 81 V CA -0.540 61.389 62.300 -0.618 0.000 0.877 81 V CB 1.715 33.361 31.823 -0.295 0.000 0.996 81 V HN 0.762 nan 8.190 nan 0.000 0.425 82 Q N 1.617 121.014 119.800 -0.671 0.000 2.320 82 Q HA 0.466 4.805 4.340 -0.001 0.000 0.272 82 Q C -0.716 175.190 176.000 -0.156 0.000 1.023 82 Q CA -0.290 55.160 55.803 -0.588 0.000 0.855 82 Q CB 2.289 30.305 28.738 -1.204 0.000 1.367 82 Q HN 0.800 nan 8.270 nan 0.000 0.406 83 T N 3.551 118.082 114.554 -0.040 0.000 2.916 83 T HA 0.282 4.632 4.350 -0.001 0.000 0.303 83 T C -0.076 174.822 174.700 0.329 0.000 1.025 83 T CA 0.085 62.259 62.100 0.124 0.000 1.142 83 T CB 0.035 68.948 68.868 0.074 0.000 0.947 83 T HN 0.425 nan 8.240 nan 0.000 0.544 84 L N 4.059 125.527 121.223 0.409 0.000 2.305 84 L HA 0.365 4.704 4.340 -0.001 0.000 0.281 84 L C 0.793 177.950 176.870 0.477 0.000 1.085 84 L CA -0.322 54.797 54.840 0.466 0.000 0.813 84 L CB 0.619 42.944 42.059 0.442 0.000 1.157 84 L HN 0.475 nan 8.230 nan 0.000 0.436 85 K N 1.800 122.397 120.400 0.328 0.000 2.106 85 K HA 0.215 4.535 4.320 -0.001 0.000 0.246 85 K C 0.645 177.138 176.600 -0.178 0.000 0.987 85 K CA -0.930 55.488 56.287 0.219 0.000 0.904 85 K CB 1.568 34.141 32.500 0.121 0.000 1.071 85 K HN 0.298 nan 8.250 nan 0.000 0.453 86 L N 2.561 123.354 121.223 -0.716 0.000 2.042 86 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 86 L C 2.231 178.893 176.870 -0.347 0.000 1.076 86 L CA 1.914 56.219 54.840 -0.892 0.000 0.749 86 L CB -0.646 40.910 42.059 -0.838 0.000 0.893 86 L HN 0.822 nan 8.230 nan 0.000 0.432 87 E N -1.737 118.343 120.200 -0.201 0.000 2.160 87 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 87 E C 1.388 177.951 176.600 -0.062 0.000 0.991 87 E CA 1.484 57.827 56.400 -0.095 0.000 0.810 87 E CB -0.582 29.082 29.700 -0.060 0.000 0.742 87 E HN 0.522 nan 8.360 nan 0.000 0.466 88 D N 1.254 121.592 120.400 -0.104 0.000 2.117 88 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 88 D C 2.113 178.378 176.300 -0.058 0.000 0.982 88 D CA 0.869 54.782 54.000 -0.146 0.000 0.828 88 D CB -0.066 40.573 40.800 -0.268 0.000 0.967 88 D HN 0.262 nan 8.370 nan 0.000 0.464 89 I N 1.612 122.141 120.570 -0.068 0.000 2.202 89 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 89 I C 1.790 177.904 176.117 -0.004 0.000 1.091 89 I CA 1.150 62.432 61.300 -0.030 0.000 1.368 89 I CB -0.989 36.968 38.000 -0.071 0.000 1.058 89 I HN -0.077 nan 8.210 nan 0.000 0.410 90 D N 0.463 120.845 120.400 -0.030 0.000 2.144 90 D HA -0.201 4.438 4.640 -0.001 0.000 0.200 90 D C 2.084 178.396 176.300 0.021 0.000 0.978 90 D CA 0.978 54.972 54.000 -0.010 0.000 0.833 90 D CB -0.374 40.408 40.800 -0.029 0.000 0.961 90 D HN 0.271 nan 8.370 nan 0.000 0.470 91 F N 1.844 121.742 119.950 -0.086 0.000 2.102 91 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 91 F C 2.227 177.974 175.800 -0.088 0.000 1.105 91 F CA 1.755 59.701 58.000 -0.091 0.000 1.239 91 F CB -0.259 38.666 39.000 -0.124 0.000 0.991 91 F HN -0.063 nan 8.300 nan 0.000 0.474 92 A N 0.677 123.504 122.820 0.013 0.000 1.877 92 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 92 A C 2.290 179.867 177.584 -0.012 0.000 1.186 92 A CA 1.849 53.847 52.037 -0.064 0.000 0.620 92 A CB -1.286 17.785 19.000 0.117 0.000 0.822 92 A HN 0.506 nan 8.150 nan 0.000 0.443 93 L N 0.516 121.797 121.223 0.097 0.000 2.131 93 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 93 L C 3.009 179.914 176.870 0.058 0.000 1.092 93 L CA 1.502 56.435 54.840 0.155 0.000 0.759 93 L CB -0.370 41.738 42.059 0.082 0.000 0.903 93 L HN 0.656 nan 8.230 nan 0.000 0.435 94 S N -1.452 114.199 115.700 -0.081 0.000 2.387 94 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 94 S C 2.063 176.564 174.600 -0.165 0.000 1.026 94 S CA 0.985 59.110 58.200 -0.124 0.000 0.972 94 S CB -0.887 62.213 63.200 -0.167 0.000 0.814 94 S HN 0.447 nan 8.310 nan 0.000 0.477 95 C N 0.774 119.875 119.300 -0.331 0.000 2.422 95 C HA 0.174 4.633 4.460 -0.001 0.000 0.279 95 C C 1.932 176.919 174.990 -0.005 0.000 1.305 95 C CA 0.230 59.076 59.018 -0.287 0.000 1.757 95 C CB -1.870 25.549 27.740 -0.536 0.000 1.962 95 C HN 0.590 nan 8.230 nan 0.000 0.499 96 F N 1.384 121.389 119.950 0.092 0.000 2.773 96 F HA 0.098 4.624 4.527 -0.001 0.000 0.304 96 F C 2.022 177.867 175.800 0.075 0.000 1.129 96 F CA 0.202 58.272 58.000 0.117 0.000 1.378 96 F CB -0.764 38.247 39.000 0.017 0.000 1.095 96 F HN 0.229 nan 8.300 nan 0.000 0.565 97 K N 1.378 121.871 120.400 0.155 0.000 2.077 97 K HA -0.222 4.098 4.320 -0.001 0.000 0.213 97 K C -0.837 175.747 176.600 -0.026 0.000 1.051 97 K CA 1.996 58.312 56.287 0.048 0.000 0.929 97 K CB -1.099 31.400 32.500 -0.002 0.000 0.715 97 K HN 0.123 nan 8.250 nan 0.000 0.451 98 P HA -0.126 nan 4.420 nan 0.000 0.223 98 P C 0.302 177.307 177.300 -0.492 0.000 1.144 98 P CA 1.191 64.073 63.100 -0.363 0.000 0.783 98 P CB 0.020 31.383 31.700 -0.562 0.000 0.771 99 F N -2.439 117.401 119.950 -0.184 0.000 2.704 99 F HA 0.215 4.742 4.527 0.000 0.000 0.304 99 F C 1.869 177.582 175.800 -0.145 0.000 1.094 99 F CA -0.005 57.834 58.000 -0.268 0.000 1.275 99 F CB -0.619 38.017 39.000 -0.606 0.000 1.073 99 F HN -0.242 nan 8.300 nan 0.000 0.586 100 L N -0.196 121.066 121.223 0.065 0.000 2.275 100 L HA -0.121 4.218 4.340 -0.001 0.000 0.215 100 L C 1.576 178.473 176.870 0.045 0.000 1.119 100 L CA 1.060 55.930 54.840 0.050 0.000 0.790 100 L CB -0.506 41.575 42.059 0.037 0.000 0.919 100 L HN -0.007 nan 8.230 nan 0.000 0.443 101 E N -0.923 119.299 120.200 0.038 0.000 2.463 101 E HA 0.110 4.460 4.350 -0.001 0.000 0.193 101 E C 0.074 176.706 176.600 0.054 0.000 1.041 101 E CA -0.036 56.383 56.400 0.032 0.000 0.879 101 E CB 0.034 29.740 29.700 0.009 0.000 0.997 101 E HN 0.537 nan 8.360 nan 0.000 0.478 102 E N 0.703 120.970 120.200 0.112 0.000 2.222 102 E HA 0.329 4.678 4.350 -0.001 0.000 0.267 102 E C -0.824 175.857 176.600 0.134 0.000 0.963 102 E CA -0.764 55.726 56.400 0.150 0.000 0.837 102 E CB 1.027 30.910 29.700 0.306 0.000 1.183 102 E HN 0.127 nan 8.360 nan 0.000 0.403 103 D N -0.299 120.115 120.400 0.024 0.000 2.277 103 D HA 0.336 4.976 4.640 -0.001 0.000 0.250 103 D C 0.778 176.954 176.300 -0.208 0.000 1.032 103 D CA 0.057 54.028 54.000 -0.049 0.000 0.947 103 D CB 1.598 42.371 40.800 -0.046 0.000 1.159 103 D HN 0.703 nan 8.370 nan 0.000 0.460 104 G N 0.785 109.474 108.800 -0.185 0.000 2.136 104 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.242 104 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.242 104 G C -0.127 174.570 174.900 -0.337 0.000 0.989 104 G CA -0.205 44.748 45.100 -0.244 0.000 0.682 104 G HN 0.594 nan 8.290 nan 0.000 0.522 105 H N 0.770 119.778 119.070 -0.104 0.000 2.724 105 H HA 0.324 4.879 4.556 -0.001 0.000 0.278 105 H C 1.348 176.567 175.328 -0.182 0.000 1.159 105 H CA -0.105 55.834 56.048 -0.182 0.000 1.254 105 H CB 0.821 30.413 29.762 -0.283 0.000 1.412 105 H HN 0.463 nan 8.280 nan 0.000 0.488 106 Q N 1.635 121.401 119.800 -0.056 0.000 2.123 106 Q HA -0.096 4.244 4.340 -0.001 0.000 0.199 106 Q C 1.360 177.322 176.000 -0.062 0.000 0.966 106 Q CA 0.634 56.404 55.803 -0.056 0.000 0.845 106 Q CB 0.396 29.105 28.738 -0.048 0.000 0.907 106 Q HN 0.531 nan 8.270 nan 0.000 0.439 107 N N 0.754 119.410 118.700 -0.074 0.000 2.188 107 N HA -0.092 4.648 4.740 -0.001 0.000 0.184 107 N C 1.866 177.278 175.510 -0.164 0.000 1.018 107 N CA 1.005 54.027 53.050 -0.048 0.000 0.858 107 N CB -0.008 38.508 38.487 0.048 0.000 0.989 107 N HN 0.294 nan 8.380 nan 0.000 0.426 108 I N 1.222 121.582 120.570 -0.351 0.000 2.233 108 I HA -0.188 3.982 4.170 -0.001 0.000 0.243 108 I C 1.503 177.508 176.117 -0.187 0.000 1.093 108 I CA 0.961 61.984 61.300 -0.462 0.000 1.380 108 I CB -0.372 37.242 38.000 -0.644 0.000 1.067 108 I HN -0.074 nan 8.210 nan 0.000 0.413 109 D N 1.246 121.577 120.400 -0.116 0.000 2.158 109 D HA -0.202 4.438 4.640 -0.001 0.000 0.197 109 D C 2.080 178.352 176.300 -0.047 0.000 0.995 109 D CA 1.243 55.207 54.000 -0.059 0.000 0.846 109 D CB -0.336 40.440 40.800 -0.040 0.000 0.941 109 D HN 0.210 nan 8.370 nan 0.000 0.456 110 L N 0.595 121.792 121.223 -0.044 0.000 2.017 110 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 110 L C 2.260 179.105 176.870 -0.042 0.000 1.073 110 L CA 1.307 56.131 54.840 -0.028 0.000 0.745 110 L CB -0.468 41.593 42.059 0.003 0.000 0.894 110 L HN -0.003 nan 8.230 nan 0.000 0.432 111 L N -0.701 120.505 121.223 -0.029 0.000 2.042 111 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 111 L C 2.592 179.444 176.870 -0.031 0.000 1.076 111 L CA 1.558 56.388 54.840 -0.016 0.000 0.749 111 L CB -0.592 41.492 42.059 0.041 0.000 0.893 111 L HN 0.256 nan 8.230 nan 0.000 0.432 112 K N 0.132 120.514 120.400 -0.029 0.000 2.063 112 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 112 K C 2.041 178.626 176.600 -0.025 0.000 1.048 112 K CA 1.410 57.684 56.287 -0.020 0.000 0.928 112 K CB -0.231 32.258 32.500 -0.018 0.000 0.713 112 K HN 0.243 nan 8.250 nan 0.000 0.442 113 I N 0.829 121.378 120.570 -0.037 0.000 2.202 113 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 113 I C 2.195 178.268 176.117 -0.074 0.000 1.091 113 I CA 1.186 62.464 61.300 -0.036 0.000 1.368 113 I CB -0.154 37.829 38.000 -0.029 0.000 1.058 113 I HN 0.106 nan 8.210 nan 0.000 0.410 114 I N 0.546 121.017 120.570 -0.165 0.000 2.226 114 I HA -0.316 3.854 4.170 -0.001 0.000 0.245 114 I C 2.616 178.665 176.117 -0.114 0.000 1.100 114 I CA 1.330 62.411 61.300 -0.366 0.000 1.374 114 I CB -0.382 37.285 38.000 -0.554 0.000 1.057 114 I HN 0.199 nan 8.210 nan 0.000 0.413 115 K N 1.018 121.397 120.400 -0.035 0.000 2.009 115 K HA -0.298 4.022 4.320 -0.001 0.000 0.210 115 K C 1.841 178.485 176.600 0.074 0.000 1.049 115 K CA 2.402 58.706 56.287 0.027 0.000 0.929 115 K CB -0.224 32.270 32.500 -0.010 0.000 0.714 115 K HN 0.167 nan 8.250 nan 0.000 0.440 116 D N 0.273 120.698 120.400 0.041 0.000 2.182 116 D HA -0.136 4.503 4.640 -0.001 0.000 0.201 116 D C 0.749 177.102 176.300 0.089 0.000 0.986 116 D CA 1.245 55.278 54.000 0.055 0.000 0.847 116 D CB 0.234 41.052 40.800 0.030 0.000 0.942 116 D HN 0.074 nan 8.370 nan 0.000 0.467 117 K N -0.097 120.364 120.400 0.101 0.000 2.498 117 K HA 0.075 4.394 4.320 -0.001 0.000 0.207 117 K C -0.138 176.612 176.600 0.251 0.000 1.033 117 K CA -0.604 55.773 56.287 0.150 0.000 1.138 117 K CB -0.387 32.206 32.500 0.156 0.000 0.860 117 K HN 0.167 nan 8.250 nan 0.000 0.490 118 F N 2.656 122.681 119.950 0.126 0.000 2.572 118 F HA -0.012 4.515 4.527 -0.001 0.000 0.370 118 F C 0.134 176.068 175.800 0.224 0.000 1.103 118 F CA 0.665 58.790 58.000 0.208 0.000 1.286 118 F CB 0.478 39.536 39.000 0.097 0.000 1.105 118 F HN -0.115 nan 8.300 nan 0.000 0.583 119 K N 4.204 124.175 120.400 -0.714 0.000 2.508 119 K HA 0.250 4.570 4.320 -0.001 0.000 0.260 119 K C -1.478 174.540 176.600 -0.971 0.000 0.949 119 K CA -1.175 54.761 56.287 -0.585 0.000 0.834 119 K CB 1.567 33.881 32.500 -0.311 0.000 1.365 119 K HN 0.448 nan 8.250 nan 0.000 0.437 120 D N 2.036 122.188 120.400 -0.413 0.000 2.414 120 D HA -0.007 4.633 4.640 -0.001 0.000 0.242 120 D C -0.034 176.148 176.300 -0.198 0.000 1.129 120 D CA 0.917 54.810 54.000 -0.178 0.000 0.885 120 D CB 0.573 41.393 40.800 0.034 0.000 1.198 120 D HN 0.557 nan 8.370 nan 0.000 0.437 121 D N 1.144 121.481 120.400 -0.104 0.000 3.039 121 D HA -0.234 4.406 4.640 -0.001 0.000 0.222 121 D C 0.994 177.161 176.300 -0.221 0.000 1.179 121 D CA 1.036 54.970 54.000 -0.110 0.000 0.880 121 D CB -0.609 40.136 40.800 -0.093 0.000 1.115 121 D HN 0.573 nan 8.370 nan 0.000 0.416 122 E N -0.884 119.100 120.200 -0.361 0.000 2.251 122 E HA 0.118 4.468 4.350 -0.001 0.000 0.194 122 E C 0.133 176.279 176.600 -0.758 0.000 0.964 122 E CA 0.624 56.631 56.400 -0.655 0.000 0.868 122 E CB 0.424 29.546 29.700 -0.963 0.000 0.828 122 E HN 0.191 nan 8.360 nan 0.000 0.481 123 F N -0.138 119.735 119.950 -0.128 0.000 2.532 123 F HA 0.577 5.104 4.527 -0.000 0.000 0.321 123 F C -0.226 175.587 175.800 0.021 0.000 1.089 123 F CA -1.012 56.955 58.000 -0.055 0.000 0.926 123 F CB 2.234 41.242 39.000 0.013 0.000 1.168 123 F HN -0.260 nan 8.300 nan 0.000 0.459 124 S N 2.778 118.594 115.700 0.193 0.000 2.571 124 S HA 0.535 5.004 4.470 -0.001 0.000 0.284 124 S C -1.378 173.361 174.600 0.232 0.000 1.128 124 S CA -0.504 57.789 58.200 0.155 0.000 0.970 124 S CB 0.549 63.743 63.200 -0.011 0.000 1.039 124 S HN 0.460 nan 8.310 nan 0.000 0.485 125 F N 5.472 125.541 119.950 0.197 0.000 2.456 125 F HA 0.634 5.161 4.527 -0.001 0.000 0.358 125 F C -0.609 175.257 175.800 0.110 0.000 1.095 125 F CA -0.002 58.152 58.000 0.257 0.000 1.216 125 F CB 0.790 40.090 39.000 0.500 0.000 1.125 125 F HN 0.322 nan 8.300 nan 0.000 0.549 126 V N 6.082 125.709 119.914 -0.478 0.000 2.525 126 V HA 0.450 4.569 4.120 -0.001 0.000 0.299 126 V C -0.677 175.117 176.094 -0.501 0.000 1.034 126 V CA -0.766 61.348 62.300 -0.310 0.000 0.863 126 V CB 1.238 33.089 31.823 0.046 0.000 0.999 126 V HN 1.102 nan 8.190 nan 0.000 0.423 127 C N 4.817 123.899 119.300 -0.364 0.000 2.994 127 C HA 0.855 5.315 4.460 -0.001 0.000 0.305 127 C C -1.016 173.804 174.990 -0.283 0.000 1.251 127 C CA -0.926 57.921 59.018 -0.284 0.000 1.478 127 C CB 1.015 28.608 27.740 -0.245 0.000 1.922 127 C HN 0.811 nan 8.230 nan 0.000 0.472 128 L N 2.662 123.757 121.223 -0.213 0.000 2.296 128 L HA 0.506 4.845 4.340 -0.001 0.000 0.286 128 L C 0.012 176.770 176.870 -0.185 0.000 1.023 128 L CA -0.358 54.392 54.840 -0.151 0.000 0.812 128 L CB 1.412 43.471 42.059 0.001 0.000 1.223 128 L HN 0.715 nan 8.230 nan 0.000 0.421 129 F N -0.046 119.979 119.950 0.125 0.000 2.530 129 F HA 0.202 4.729 4.527 -0.001 0.000 0.292 129 F C 1.052 176.910 175.800 0.097 0.000 1.109 129 F CA 0.276 58.344 58.000 0.113 0.000 1.450 129 F CB 0.371 39.431 39.000 0.100 0.000 1.114 129 F HN 0.420 nan 8.300 nan 0.000 0.560 130 E N -0.783 119.566 120.200 0.248 0.000 2.458 130 E HA 0.135 4.484 4.350 -0.001 0.000 0.278 130 E C -1.456 175.226 176.600 0.138 0.000 1.004 130 E CA -0.608 55.898 56.400 0.176 0.000 0.823 130 E CB 1.436 31.229 29.700 0.154 0.000 1.396 130 E HN -0.218 nan 8.360 nan 0.000 0.463 131 D N 1.314 121.787 120.400 0.121 0.000 2.500 131 D HA 0.208 4.848 4.640 -0.001 0.000 0.219 131 D C -0.755 175.596 176.300 0.086 0.000 1.137 131 D CA -0.110 53.952 54.000 0.103 0.000 0.946 131 D CB 0.052 40.916 40.800 0.107 0.000 1.022 131 D HN 0.075 nan 8.370 nan 0.000 0.518 132 K N 1.706 122.154 120.400 0.081 0.000 2.263 132 K HA 0.364 4.683 4.320 -0.001 0.000 0.249 132 K C -0.039 176.599 176.600 0.064 0.000 1.076 132 K CA -0.849 55.481 56.287 0.071 0.000 0.884 132 K CB 0.598 33.142 32.500 0.074 0.000 1.394 132 K HN 0.306 nan 8.250 nan 0.000 0.476 133 E N 3.030 123.266 120.200 0.059 0.000 2.452 133 E HA 0.034 4.384 4.350 -0.001 0.000 0.261 133 E C -2.068 174.561 176.600 0.049 0.000 0.987 133 E CA -1.312 55.121 56.400 0.055 0.000 0.926 133 E CB 0.024 29.756 29.700 0.053 0.000 0.934 133 E HN 0.159 nan 8.360 nan 0.000 0.452 134 P HA -0.034 nan 4.420 nan 0.000 0.268 134 P C -0.035 177.281 177.300 0.027 0.000 1.205 134 P CA 0.409 63.528 63.100 0.031 0.000 0.771 134 P CB 0.661 32.372 31.700 0.019 0.000 0.858 135 L N 0.872 122.108 121.223 0.023 0.000 2.693 135 L HA 0.150 4.490 4.340 -0.001 0.000 0.235 135 L C 0.940 177.812 176.870 0.003 0.000 1.127 135 L CA 0.218 55.068 54.840 0.017 0.000 0.914 135 L CB 0.100 42.172 42.059 0.022 0.000 1.193 135 L HN 0.458 nan 8.230 nan 0.000 0.502 136 S N -2.828 112.872 115.700 0.001 0.000 2.579 136 S HA 0.376 4.845 4.470 -0.001 0.000 0.272 136 S C 0.604 175.211 174.600 0.012 0.000 1.141 136 S CA -0.735 57.461 58.200 -0.007 0.000 0.843 136 S CB 1.997 65.183 63.200 -0.023 0.000 1.122 136 S HN -0.228 nan 8.310 nan 0.000 0.468 137 V N 1.548 121.470 119.914 0.014 0.000 2.332 137 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 137 V C 2.515 178.703 176.094 0.156 0.000 1.055 137 V CA 2.572 64.915 62.300 0.073 0.000 1.038 137 V CB -1.298 30.550 31.823 0.042 0.000 0.651 137 V HN 0.941 nan 8.190 nan 0.000 0.450 138 E N 0.985 121.229 120.200 0.073 0.000 2.058 138 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 138 E C 2.414 179.116 176.600 0.170 0.000 0.997 138 E CA 1.810 58.270 56.400 0.100 0.000 0.801 138 E CB -0.452 29.249 29.700 0.001 0.000 0.746 138 E HN 0.774 nan 8.360 nan 0.000 0.450 139 S N 0.188 115.937 115.700 0.082 0.000 2.406 139 S HA -0.085 4.385 4.470 -0.001 0.000 0.228 139 S C 2.083 176.717 174.600 0.057 0.000 1.020 139 S CA 0.612 58.846 58.200 0.055 0.000 0.965 139 S CB -0.447 62.762 63.200 0.016 0.000 0.798 139 S HN 0.177 nan 8.310 nan 0.000 0.488 140 I N 0.174 120.774 120.570 0.050 0.000 2.163 140 I HA -0.195 3.975 4.170 -0.001 0.000 0.243 140 I C 2.411 178.505 176.117 -0.038 0.000 1.085 140 I CA 1.726 63.010 61.300 -0.027 0.000 1.347 140 I CB -0.509 37.424 38.000 -0.112 0.000 1.044 140 I HN 0.225 nan 8.210 nan 0.000 0.408 141 Y N -0.057 120.264 120.300 0.035 0.000 2.242 141 Y HA -0.245 4.305 4.550 -0.001 0.000 0.291 141 Y C 2.296 178.300 175.900 0.173 0.000 1.137 141 Y CA 1.277 59.461 58.100 0.139 0.000 1.181 141 Y CB -0.314 38.289 38.460 0.239 0.000 0.989 141 Y HN 0.107 nan 8.280 nan 0.000 0.527 142 L N 0.664 121.991 121.223 0.173 0.000 2.017 142 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 142 L C 1.990 178.802 176.870 -0.096 0.000 1.073 142 L CA 1.873 56.593 54.840 -0.199 0.000 0.745 142 L CB -0.672 41.258 42.059 -0.216 0.000 0.894 142 L HN 0.043 nan 8.230 nan 0.000 0.432 143 K N -0.749 119.632 120.400 -0.032 0.000 2.032 143 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 143 K C 2.087 178.672 176.600 -0.025 0.000 1.048 143 K CA 1.813 58.084 56.287 -0.026 0.000 0.927 143 K CB -0.383 32.113 32.500 -0.007 0.000 0.712 143 K HN 0.332 nan 8.250 nan 0.000 0.441 144 L N -0.425 120.775 121.223 -0.038 0.000 2.046 144 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 144 L C 2.298 179.123 176.870 -0.075 0.000 1.077 144 L CA 1.350 56.148 54.840 -0.069 0.000 0.747 144 L CB -0.512 41.434 42.059 -0.188 0.000 0.896 144 L HN 0.182 nan 8.230 nan 0.000 0.432 145 Y N 0.042 120.253 120.300 -0.148 0.000 2.181 145 Y HA -0.253 4.297 4.550 -0.001 0.000 0.288 145 Y C 2.461 178.259 175.900 -0.170 0.000 1.146 145 Y CA 1.347 59.346 58.100 -0.168 0.000 1.164 145 Y CB -0.290 38.022 38.460 -0.247 0.000 0.982 145 Y HN 0.057 nan 8.280 nan 0.000 0.515 146 L N -0.924 120.282 121.223 -0.030 0.000 2.079 146 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 146 L C 2.166 178.971 176.870 -0.110 0.000 1.081 146 L CA 1.200 55.973 54.840 -0.111 0.000 0.752 146 L CB -0.622 41.343 42.059 -0.157 0.000 0.896 146 L HN 0.276 nan 8.230 nan 0.000 0.433 147 L N -1.323 119.859 121.223 -0.068 0.000 1.988 147 L HA -0.163 4.177 4.340 -0.001 0.000 0.207 147 L C 2.641 179.501 176.870 -0.017 0.000 1.071 147 L CA 1.251 56.068 54.840 -0.039 0.000 0.744 147 L CB -0.475 41.584 42.059 0.001 0.000 0.893 147 L HN 0.109 nan 8.230 nan 0.000 0.433 148 S N -0.975 114.710 115.700 -0.025 0.000 2.423 148 S HA -0.135 4.335 4.470 -0.001 0.000 0.231 148 S C 1.896 176.481 174.600 -0.026 0.000 1.014 148 S CA 1.558 59.764 58.200 0.009 0.000 0.965 148 S CB -0.349 62.772 63.200 -0.131 0.000 0.785 148 S HN 0.639 nan 8.310 nan 0.000 0.495 149 T N -0.594 113.928 114.554 -0.052 0.000 3.113 149 T HA 0.183 4.532 4.350 -0.001 0.000 0.256 149 T C 0.499 175.187 174.700 -0.020 0.000 1.131 149 T CA 0.127 62.210 62.100 -0.028 0.000 1.074 149 T CB -0.450 68.415 68.868 -0.004 0.000 0.944 149 T HN 0.358 nan 8.240 nan 0.000 0.516 150 K N 0.424 120.807 120.400 -0.028 0.000 3.160 150 K HA -0.177 4.142 4.320 -0.001 0.000 0.280 150 K C 0.931 177.488 176.600 -0.072 0.000 1.154 150 K CA 0.633 56.897 56.287 -0.039 0.000 0.822 150 K CB -0.937 31.557 32.500 -0.010 0.000 1.239 150 K HN 0.336 nan 8.250 nan 0.000 0.489 151 K N 0.437 120.767 120.400 -0.116 0.000 2.217 151 K HA -0.040 4.279 4.320 -0.001 0.000 0.202 151 K C 1.263 177.655 176.600 -0.346 0.000 1.051 151 K CA 1.559 57.740 56.287 -0.176 0.000 0.952 151 K CB 0.073 32.459 32.500 -0.190 0.000 0.736 151 K HN 0.384 nan 8.250 nan 0.000 0.453 152 V N -0.874 118.835 119.914 -0.342 0.000 2.914 152 V HA 0.498 4.618 4.120 -0.001 0.000 0.314 152 V C -2.952 173.055 176.094 -0.146 0.000 1.084 152 V CA -2.896 59.214 62.300 -0.318 0.000 0.963 152 V CB 1.933 33.518 31.823 -0.397 0.000 1.025 152 V HN -0.169 nan 8.190 nan 0.000 0.432 153 P HA 0.367 nan 4.420 nan 0.000 0.274 153 P C -0.147 177.126 177.300 -0.046 0.000 1.231 153 P CA -0.426 62.642 63.100 -0.053 0.000 0.790 153 P CB 0.420 32.101 31.700 -0.031 0.000 0.951 154 L N 3.162 124.362 121.223 -0.038 0.000 2.543 154 L HA -0.080 4.259 4.340 -0.001 0.000 0.285 154 L C 1.424 178.277 176.870 -0.028 0.000 1.236 154 L CA 0.489 55.308 54.840 -0.034 0.000 0.871 154 L CB -0.337 41.695 42.059 -0.044 0.000 1.121 154 L HN 0.572 nan 8.230 nan 0.000 0.501 155 R N -0.180 120.308 120.500 -0.020 0.000 3.977 155 R HA -0.217 4.123 4.340 -0.001 0.000 0.428 155 R C 1.415 177.717 176.300 0.003 0.000 1.079 155 R CA 0.992 57.086 56.100 -0.010 0.000 1.269 155 R CB -1.959 28.329 30.300 -0.019 0.000 1.856 155 R HN 0.828 nan 8.270 nan 0.000 0.551 156 S N 0.428 116.127 115.700 -0.002 0.000 2.558 156 S HA 0.181 4.650 4.470 -0.001 0.000 0.217 156 S C 0.967 175.578 174.600 0.019 0.000 0.975 156 S CA 0.195 58.398 58.200 0.005 0.000 0.912 156 S CB -0.155 63.040 63.200 -0.008 0.000 0.776 156 S HN 0.486 nan 8.310 nan 0.000 0.526 157 I N -1.744 118.838 120.570 0.020 0.000 2.892 157 I HA 0.583 4.753 4.170 -0.001 0.000 0.306 157 I C -0.892 175.256 176.117 0.051 0.000 1.078 157 I CA -1.193 60.128 61.300 0.036 0.000 1.032 157 I CB 1.505 39.517 38.000 0.020 0.000 1.229 157 I HN -0.194 nan 8.210 nan 0.000 0.435 158 N N 4.002 122.737 118.700 0.058 0.000 2.411 158 N HA 0.347 5.087 4.740 -0.001 0.000 0.259 158 N C -0.291 175.262 175.510 0.072 0.000 1.103 158 N CA -0.173 52.916 53.050 0.065 0.000 0.954 158 N CB 1.027 39.551 38.487 0.063 0.000 1.085 158 N HN 0.765 nan 8.380 nan 0.000 0.485 159 L N 2.055 123.335 121.223 0.094 0.000 2.959 159 L HA 0.273 4.612 4.340 -0.001 0.000 0.259 159 L C 0.119 177.058 176.870 0.116 0.000 1.185 159 L CA -0.431 54.475 54.840 0.109 0.000 0.998 159 L CB -0.104 42.063 42.059 0.180 0.000 1.337 159 L HN 0.319 nan 8.230 nan 0.000 0.555 160 N N 1.382 120.142 118.700 0.100 0.000 2.492 160 N HA 0.201 4.940 4.740 -0.001 0.000 0.262 160 N C 1.250 176.817 175.510 0.094 0.000 1.202 160 N CA 1.196 54.307 53.050 0.102 0.000 0.926 160 N CB 1.351 39.887 38.487 0.081 0.000 1.078 160 N HN 0.310 nan 8.380 nan 0.000 0.454 161 G N 0.416 109.285 108.800 0.114 0.000 2.176 161 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.253 161 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.253 161 G C 1.077 176.042 174.900 0.108 0.000 0.979 161 G CA 0.731 45.896 45.100 0.108 0.000 0.641 161 G HN 0.758 nan 8.290 nan 0.000 0.530 162 A N -0.031 122.854 122.820 0.109 0.000 1.883 162 A HA 0.192 4.512 4.320 -0.001 0.000 0.217 162 A C 1.995 179.620 177.584 0.068 0.000 1.186 162 A CA 2.225 54.287 52.037 0.042 0.000 0.624 162 A CB -0.528 18.477 19.000 0.008 0.000 0.822 162 A HN 1.212 nan 8.150 nan 0.000 0.444 163 F N 1.098 121.083 119.950 0.057 0.000 2.161 163 F HA -0.070 4.456 4.527 -0.001 0.000 0.300 163 F C 2.256 178.086 175.800 0.050 0.000 1.089 163 F CA 1.568 59.625 58.000 0.095 0.000 1.282 163 F CB -0.459 38.635 39.000 0.157 0.000 1.010 163 F HN 0.209 nan 8.300 nan 0.000 0.485 164 G N -0.067 108.818 108.800 0.141 0.000 2.448 164 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.218 164 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.218 164 G C 1.653 176.526 174.900 -0.045 0.000 1.135 164 G CA 0.713 45.838 45.100 0.042 0.000 0.784 164 G HN 0.419 nan 8.290 nan 0.000 0.543 165 L N -0.170 121.024 121.223 -0.048 0.000 2.249 165 L HA 0.292 4.632 4.340 -0.001 0.000 0.207 165 L C 0.953 177.763 176.870 -0.100 0.000 1.090 165 L CA -0.048 54.756 54.840 -0.059 0.000 0.802 165 L CB -0.167 41.869 42.059 -0.037 0.000 0.947 165 L HN 0.089 nan 8.230 nan 0.000 0.453 166 L N 0.009 121.135 121.223 -0.160 0.000 2.397 166 L HA 0.132 4.471 4.340 -0.001 0.000 0.271 166 L C 0.326 177.089 176.870 -0.178 0.000 1.148 166 L CA -0.131 54.604 54.840 -0.174 0.000 0.825 166 L CB 1.126 43.010 42.059 -0.291 0.000 1.117 166 L HN 0.001 nan 8.230 nan 0.000 0.456 167 S N 1.794 117.423 115.700 -0.117 0.000 2.513 167 S HA 0.136 4.605 4.470 -0.001 0.000 0.276 167 S C -0.022 174.529 174.600 -0.082 0.000 1.254 167 S CA -0.596 57.536 58.200 -0.114 0.000 1.053 167 S CB 0.876 64.010 63.200 -0.109 0.000 0.958 167 S HN 0.534 nan 8.310 nan 0.000 0.491 168 N N 2.555 121.209 118.700 -0.078 0.000 2.431 168 N HA 0.283 5.023 4.740 -0.001 0.000 0.265 168 N C -0.528 174.954 175.510 -0.048 0.000 1.184 168 N CA -0.153 52.895 53.050 -0.003 0.000 0.943 168 N CB 0.250 38.745 38.487 0.014 0.000 1.080 168 N HN 0.455 nan 8.380 nan 0.000 0.477 169 V N 0.508 120.376 119.914 -0.077 0.000 3.130 169 V HA 0.936 5.056 4.120 -0.001 0.000 0.310 169 V C -0.054 175.835 176.094 -0.341 0.000 1.158 169 V CA -1.347 60.776 62.300 -0.295 0.000 1.029 169 V CB 1.092 32.573 31.823 -0.570 0.000 1.057 169 V HN 0.678 nan 8.190 nan 0.000 0.436 170 A N 1.187 123.787 122.820 -0.365 0.000 2.322 170 A HA 0.763 5.083 4.320 -0.001 0.000 0.269 170 A C -1.130 176.097 177.584 -0.594 0.000 1.094 170 A CA -0.281 51.575 52.037 -0.302 0.000 0.807 170 A CB 0.223 19.124 19.000 -0.165 0.000 1.047 170 A HN 0.982 nan 8.150 nan 0.000 0.487 171 W N 0.557 121.613 121.300 -0.408 0.000 2.715 171 W HA 0.557 5.217 4.660 -0.001 0.000 0.331 171 W C 0.095 176.448 176.519 -0.276 0.000 1.031 171 W CA -0.135 56.925 57.345 -0.473 0.000 1.237 171 W CB 2.109 30.916 29.460 -1.089 0.000 1.378 171 W HN 0.596 nan 8.180 nan 0.000 0.454 172 S N 2.933 118.652 115.700 0.032 0.000 2.707 172 S HA 0.288 4.757 4.470 -0.001 0.000 0.312 172 S C -0.280 174.357 174.600 0.062 0.000 1.116 172 S CA -0.452 57.762 58.200 0.023 0.000 1.078 172 S CB 0.127 63.293 63.200 -0.057 0.000 0.997 172 S HN 0.541 nan 8.310 nan 0.000 0.477 173 D N 3.626 124.083 120.400 0.096 0.000 2.686 173 D HA -0.148 4.492 4.640 -0.001 0.000 0.235 173 D C -0.005 176.367 176.300 0.120 0.000 1.160 173 D CA 1.555 55.612 54.000 0.096 0.000 0.645 173 D CB -1.006 39.825 40.800 0.052 0.000 1.039 173 D HN 0.836 nan 8.370 nan 0.000 0.423 174 D N -2.050 118.472 120.400 0.204 0.000 3.077 174 D HA -0.188 4.451 4.640 -0.001 0.000 0.217 174 D C -0.075 176.423 176.300 0.331 0.000 1.162 174 D CA 1.060 55.227 54.000 0.278 0.000 0.943 174 D CB -0.252 40.644 40.800 0.160 0.000 1.122 174 D HN 0.391 nan 8.370 nan 0.000 0.413 175 K N 0.776 121.299 120.400 0.205 0.000 2.213 175 K HA 0.416 4.736 4.320 -0.001 0.000 0.270 175 K C -2.335 174.199 176.600 -0.109 0.000 1.002 175 K CA -1.690 54.636 56.287 0.064 0.000 0.868 175 K CB 1.601 34.080 32.500 -0.037 0.000 1.093 175 K HN 0.039 nan 8.250 nan 0.000 0.454 176 P HA 0.348 nan 4.420 nan 0.000 0.279 176 P C -0.452 176.523 177.300 -0.541 0.000 1.239 176 P CA -0.283 62.296 63.100 -0.868 0.000 0.789 176 P CB 0.816 31.847 31.700 -1.116 0.000 0.933 177 I N 1.683 121.937 120.570 -0.526 0.000 2.499 177 I HA 0.247 4.416 4.170 -0.001 0.000 0.288 177 I C 0.555 176.499 176.117 -0.289 0.000 1.048 177 I CA -0.924 60.163 61.300 -0.355 0.000 1.062 177 I CB 2.161 40.011 38.000 -0.250 0.000 1.238 177 I HN 0.199 nan 8.210 nan 0.000 0.426 178 E N 5.306 125.377 120.200 -0.216 0.000 2.465 178 E HA 0.040 4.389 4.350 -0.001 0.000 0.260 178 E C 0.741 177.320 176.600 -0.034 0.000 0.980 178 E CA -0.028 56.298 56.400 -0.123 0.000 0.927 178 E CB 1.151 30.808 29.700 -0.072 0.000 0.934 178 E HN 0.549 nan 8.360 nan 0.000 0.459 179 L N 3.002 124.198 121.223 -0.045 0.000 2.079 179 L HA -0.253 4.087 4.340 -0.001 0.000 0.210 179 L C 2.453 179.337 176.870 0.023 0.000 1.081 179 L CA 1.686 56.523 54.840 -0.005 0.000 0.752 179 L CB -0.568 41.487 42.059 -0.007 0.000 0.896 179 L HN 0.651 nan 8.230 nan 0.000 0.433 180 E N -0.675 119.537 120.200 0.019 0.000 2.204 180 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 180 E C 2.120 178.739 176.600 0.031 0.000 0.989 180 E CA 1.210 57.620 56.400 0.017 0.000 0.824 180 E CB -0.601 29.104 29.700 0.008 0.000 0.756 180 E HN 0.526 nan 8.360 nan 0.000 0.477 181 Y N 1.783 122.051 120.300 -0.054 0.000 2.200 181 Y HA -0.096 4.454 4.550 -0.001 0.000 0.290 181 Y C 1.924 177.806 175.900 -0.030 0.000 1.137 181 Y CA 1.465 59.533 58.100 -0.052 0.000 1.163 181 Y CB -0.026 38.385 38.460 -0.080 0.000 0.988 181 Y HN -0.028 nan 8.280 nan 0.000 0.518 182 L N -0.264 120.976 121.223 0.028 0.000 2.056 182 L HA -0.210 4.130 4.340 -0.001 0.000 0.207 182 L C 2.592 179.455 176.870 -0.012 0.000 1.078 182 L CA 1.469 56.317 54.840 0.013 0.000 0.749 182 L CB -0.490 41.629 42.059 0.100 0.000 0.901 182 L HN 0.153 nan 8.230 nan 0.000 0.433 183 R N -0.009 120.482 120.500 -0.016 0.000 2.073 183 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 183 R C 2.429 178.687 176.300 -0.070 0.000 1.134 183 R CA 1.386 57.472 56.100 -0.024 0.000 0.952 183 R CB -0.568 29.724 30.300 -0.014 0.000 0.850 183 R HN 0.328 nan 8.270 nan 0.000 0.433 184 A N 1.228 123.980 122.820 -0.114 0.000 2.019 184 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 184 A C 1.458 178.932 177.584 -0.184 0.000 1.164 184 A CA 1.370 53.323 52.037 -0.140 0.000 0.644 184 A CB -0.189 18.722 19.000 -0.147 0.000 0.805 184 A HN 0.301 nan 8.150 nan 0.000 0.449 185 N N -0.671 117.871 118.700 -0.264 0.000 2.187 185 N HA 0.059 4.798 4.740 -0.001 0.000 0.212 185 N C 0.452 175.905 175.510 -0.095 0.000 1.152 185 N CA -0.078 52.826 53.050 -0.244 0.000 0.872 185 N CB 0.494 38.686 38.487 -0.493 0.000 1.025 185 N HN 0.715 nan 8.380 nan 0.000 0.514 189 L N 1.914 123.158 121.223 0.036 0.000 2.027 189 L HA 0.071 4.410 4.340 -0.001 0.000 0.206 189 L C 1.029 177.966 176.870 0.112 0.000 1.074 189 L CA 1.316 56.213 54.840 0.095 0.000 0.745 189 L CB -0.346 41.816 42.059 0.171 0.000 0.898 189 L HN 0.155 nan 8.230 nan 0.000 0.433 193 N N 1.803 120.526 118.700 0.038 0.000 2.738 193 N HA -0.144 4.596 4.740 -0.001 0.000 0.249 193 N C -0.356 175.191 175.510 0.062 0.000 1.047 193 N CA 1.234 54.313 53.050 0.049 0.000 0.707 193 N CB -1.082 37.425 38.487 0.034 0.000 0.937 193 N HN 0.696 nan 8.380 nan 0.000 0.545 194 Q N -0.063 119.786 119.800 0.081 0.000 2.106 194 Q HA 0.104 4.444 4.340 -0.001 0.000 0.273 194 Q C -0.810 175.248 176.000 0.098 0.000 0.853 194 Q CA -0.382 55.463 55.803 0.070 0.000 1.118 194 Q CB 0.079 28.845 28.738 0.047 0.000 1.240 194 Q HN 0.500 nan 8.270 nan 0.000 0.445 195 Y N 4.369 124.676 120.300 0.011 0.000 2.465 195 Y HA 0.168 4.718 4.550 -0.001 0.000 0.331 195 Y C -1.827 174.086 175.900 0.023 0.000 1.102 195 Y CA -1.896 56.212 58.100 0.013 0.000 1.358 195 Y CB 0.607 39.072 38.460 0.008 0.000 1.213 195 Y HN 0.091 nan 8.280 nan 0.000 0.525 196 P HA 0.077 nan 4.420 nan 0.000 0.274 196 P C -1.330 175.812 177.300 -0.262 0.000 1.231 196 P CA -0.513 62.414 63.100 -0.287 0.000 0.790 196 P CB 0.866 32.402 31.700 -0.273 0.000 0.951 197 K N 2.922 123.270 120.400 -0.087 0.000 2.349 197 K HA 0.193 4.513 4.320 -0.001 0.000 0.289 197 K C -0.344 176.249 176.600 -0.012 0.000 1.064 197 K CA -0.422 55.859 56.287 -0.009 0.000 0.947 197 K CB 0.001 32.520 32.500 0.032 0.000 1.007 197 K HN 0.297 nan 8.250 nan 0.000 0.478 198 I N 5.266 125.846 120.570 0.016 0.000 2.297 198 I HA 0.047 4.216 4.170 -0.001 0.000 0.291 198 I C 0.586 176.771 176.117 0.114 0.000 1.033 198 I CA -0.239 61.082 61.300 0.035 0.000 1.253 198 I CB 1.128 39.146 38.000 0.031 0.000 1.396 198 I HN 0.765 nan 8.210 nan 0.000 0.476 199 D N 6.129 126.623 120.400 0.156 0.000 2.213 199 D HA 0.023 4.663 4.640 -0.001 0.000 0.205 199 D C 0.177 176.729 176.300 0.420 0.000 0.961 199 D CA 1.449 55.612 54.000 0.273 0.000 0.853 199 D CB 0.399 41.408 40.800 0.349 0.000 0.967 199 D HN 0.511 nan 8.370 nan 0.000 0.496 200 F N -2.050 118.012 119.950 0.187 0.000 2.770 200 F HA 0.499 5.026 4.527 -0.001 0.000 0.313 200 F C -1.830 174.167 175.800 0.328 0.000 1.154 200 F CA -1.423 56.697 58.000 0.200 0.000 0.923 200 F CB 1.091 40.168 39.000 0.128 0.000 1.301 200 F HN -0.376 nan 8.300 nan 0.000 0.449 201 V N 2.116 122.255 119.914 0.375 0.000 2.443 201 V HA 0.707 4.827 4.120 -0.001 0.000 0.293 201 V C -1.330 175.011 176.094 0.411 0.000 1.021 201 V CA -0.058 62.417 62.300 0.293 0.000 0.848 201 V CB 1.069 32.995 31.823 0.173 0.000 0.998 201 V HN 0.943 nan 8.190 nan 0.000 0.424 202 D N 2.582 123.296 120.400 0.524 0.000 2.725 202 D HA 0.326 4.966 4.640 -0.001 0.000 0.292 202 D C 0.319 176.968 176.300 0.582 0.000 1.288 202 D CA -0.624 53.697 54.000 0.535 0.000 0.784 202 D CB 1.806 42.968 40.800 0.604 0.000 1.308 202 D HN 0.248 nan 8.370 nan 0.000 0.429 203 K N -0.185 120.492 120.400 0.462 0.000 2.361 203 K HA 0.208 4.527 4.320 -0.001 0.000 0.196 203 K C 0.002 176.767 176.600 0.274 0.000 1.039 203 K CA 0.504 56.972 56.287 0.301 0.000 1.001 203 K CB 0.296 32.843 32.500 0.079 0.000 0.795 203 K HN 0.156 nan 8.250 nan 0.000 0.495 204 F N 1.228 121.331 119.950 0.255 0.000 2.492 204 F HA 0.327 4.853 4.527 -0.001 0.000 0.327 204 F C -2.053 173.721 175.800 -0.042 0.000 1.079 204 F CA -2.868 55.185 58.000 0.088 0.000 0.967 204 F CB 1.317 40.313 39.000 -0.007 0.000 1.169 204 F HN -0.155 nan 8.300 nan 0.000 0.472 205 P HA 0.385 nan 4.420 nan 0.000 0.284 205 P C -1.014 176.256 177.300 -0.051 0.000 1.292 205 P CA -0.689 62.249 63.100 -0.269 0.000 0.800 205 P CB 1.126 32.800 31.700 -0.043 0.000 1.188 206 R N -0.648 119.816 120.500 -0.060 0.000 2.500 206 R HA 0.273 4.612 4.340 -0.001 0.000 0.277 206 R C 1.230 177.611 176.300 0.136 0.000 1.026 206 R CA -0.485 55.600 56.100 -0.025 0.000 1.058 206 R CB 0.008 30.242 30.300 -0.111 0.000 1.078 206 R HN 0.399 nan 8.270 nan 0.000 0.509 207 F N 1.965 121.887 119.950 -0.048 0.000 2.091 207 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 207 F C 1.372 177.167 175.800 -0.007 0.000 1.103 207 F CA 1.731 59.706 58.000 -0.040 0.000 1.228 207 F CB 0.009 38.956 39.000 -0.088 0.000 0.984 207 F HN 0.391 nan 8.300 nan 0.000 0.477 208 L N -0.247 121.121 121.223 0.243 0.000 2.551 208 L HA -0.030 4.309 4.340 -0.001 0.000 0.228 208 L C 2.410 179.280 176.870 -0.000 0.000 1.153 208 L CA 0.567 55.478 54.840 0.118 0.000 0.851 208 L CB -0.815 41.328 42.059 0.139 0.000 0.959 208 L HN 0.257 nan 8.230 nan 0.000 0.451 209 A N -1.321 121.488 122.820 -0.019 0.000 2.168 209 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 209 A C 1.777 179.105 177.584 -0.428 0.000 1.152 209 A CA 1.010 52.947 52.037 -0.168 0.000 0.716 209 A CB -0.346 18.572 19.000 -0.137 0.000 0.794 209 A HN 0.473 nan 8.150 nan 0.000 0.465 210 H N -2.254 116.757 119.070 -0.098 0.000 3.207 210 H HA 0.314 4.870 4.556 -0.001 0.000 0.237 210 H C -0.352 174.843 175.328 -0.220 0.000 0.959 210 H CA -0.049 55.916 56.048 -0.137 0.000 1.091 210 H CB 0.737 30.277 29.762 -0.371 0.000 1.447 210 H HN 0.236 nan 8.280 nan 0.000 0.477 211 I N 2.270 122.650 120.570 -0.317 0.000 2.569 211 I HA 0.296 4.466 4.170 -0.001 0.000 0.296 211 I C -0.054 175.920 176.117 -0.239 0.000 1.028 211 I CA -0.716 60.323 61.300 -0.436 0.000 1.082 211 I CB 2.611 39.912 38.000 -1.165 0.000 1.264 211 I HN -0.015 nan 8.210 nan 0.000 0.429 212 I N 6.503 127.013 120.570 -0.101 0.000 2.307 212 I HA 0.280 4.450 4.170 -0.001 0.000 0.289 212 I C -1.974 174.166 176.117 0.038 0.000 1.021 212 I CA -1.544 59.751 61.300 -0.008 0.000 1.224 212 I CB 1.085 39.088 38.000 0.006 0.000 1.376 212 I HN 0.276 nan 8.210 nan 0.000 0.470 213 P HA 0.107 nan 4.420 nan 0.000 0.271 213 P C -0.471 176.871 177.300 0.069 0.000 1.233 213 P CA -0.365 62.816 63.100 0.134 0.000 0.789 213 P CB 0.514 32.294 31.700 0.133 0.000 0.951 214 E N 0.403 120.638 120.200 0.059 0.000 2.425 214 E HA -0.022 4.328 4.350 -0.001 0.000 0.258 214 E C 0.825 177.441 176.600 0.026 0.000 1.151 214 E CA 0.274 56.695 56.400 0.034 0.000 0.958 214 E CB -0.011 29.704 29.700 0.026 0.000 0.968 214 E HN 0.338 nan 8.360 nan 0.000 0.451 215 D N 0.757 121.167 120.400 0.017 0.000 2.263 215 D HA -0.131 4.508 4.640 -0.001 0.000 0.208 215 D C 0.706 177.011 176.300 0.008 0.000 0.971 215 D CA 0.868 54.875 54.000 0.013 0.000 0.867 215 D CB -0.127 40.678 40.800 0.008 0.000 0.929 215 D HN 0.406 nan 8.370 nan 0.000 0.492 216 N N -0.253 118.451 118.700 0.006 0.000 2.251 216 N HA -0.028 4.712 4.740 -0.001 0.000 0.217 216 N C -0.529 174.979 175.510 -0.004 0.000 1.124 216 N CA -0.049 53.001 53.050 -0.000 0.000 0.843 216 N CB 0.129 38.614 38.487 -0.003 0.000 1.024 216 N HN -0.228 nan 8.380 nan 0.000 0.501 217 T N 1.027 115.583 114.554 0.003 0.000 2.797 217 T HA 0.468 4.817 4.350 -0.001 0.000 0.279 217 T C -0.169 174.528 174.700 -0.005 0.000 0.991 217 T CA -0.635 61.462 62.100 -0.005 0.000 0.979 217 T CB 1.609 70.482 68.868 0.010 0.000 0.943 217 T HN 0.091 nan 8.240 nan 0.000 0.444 218 R N 2.492 122.976 120.500 -0.026 0.000 2.599 218 R HA 0.676 5.015 4.340 -0.001 0.000 0.295 218 R C -0.975 175.294 176.300 -0.053 0.000 0.963 218 R CA -0.800 55.284 56.100 -0.026 0.000 0.883 218 R CB 2.029 32.315 30.300 -0.024 0.000 1.171 218 R HN 0.529 nan 8.270 nan 0.000 0.450 219 I N 3.867 124.410 120.570 -0.044 0.000 2.476 219 I HA 0.112 4.282 4.170 -0.001 0.000 0.281 219 I C 0.223 176.315 176.117 -0.041 0.000 1.040 219 I CA -0.427 60.830 61.300 -0.071 0.000 1.094 219 I CB 1.859 39.806 38.000 -0.090 0.000 1.219 219 I HN 0.442 nan 8.210 nan 0.000 0.450 220 L N 4.305 125.503 121.223 -0.042 0.000 2.599 220 L HA 0.145 4.484 4.340 -0.001 0.000 0.230 220 L C 0.381 177.240 176.870 -0.018 0.000 1.141 220 L CA 0.997 55.823 54.840 -0.024 0.000 0.877 220 L CB -0.473 41.572 42.059 -0.023 0.000 1.009 220 L HN 0.529 nan 8.230 nan 0.000 0.447 221 E N -2.646 117.539 120.200 -0.026 0.000 2.406 221 E HA 0.121 4.470 4.350 -0.001 0.000 0.297 221 E C 0.463 177.045 176.600 -0.029 0.000 0.917 221 E CA 0.055 56.444 56.400 -0.018 0.000 0.795 221 E CB 0.913 30.605 29.700 -0.013 0.000 1.285 221 E HN -0.152 nan 8.360 nan 0.000 0.400 222 S N 2.557 118.246 115.700 -0.019 0.000 2.383 222 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 222 S C 1.591 176.152 174.600 -0.065 0.000 1.030 222 S CA 2.211 60.396 58.200 -0.025 0.000 1.002 222 S CB -0.231 62.967 63.200 -0.002 0.000 0.829 222 S HN 0.639 nan 8.310 nan 0.000 0.467 223 S N 0.201 115.857 115.700 -0.072 0.000 2.500 223 S HA 0.028 4.498 4.470 -0.001 0.000 0.239 223 S C 1.443 176.051 174.600 0.014 0.000 0.989 223 S CA 0.592 58.730 58.200 -0.103 0.000 0.951 223 S CB -0.307 62.839 63.200 -0.089 0.000 0.759 223 S HN 0.340 nan 8.310 nan 0.000 0.523 224 K N 0.955 121.357 120.400 0.003 0.000 2.426 224 K HA 0.344 4.664 4.320 -0.001 0.000 0.193 224 K C -0.194 176.262 176.600 -0.240 0.000 1.028 224 K CA 0.068 56.381 56.287 0.042 0.000 1.047 224 K CB 0.286 32.787 32.500 0.001 0.000 0.821 224 K HN 0.375 nan 8.250 nan 0.000 0.513 225 V N 1.734 121.492 119.914 -0.262 0.000 2.380 225 V HA 0.322 4.442 4.120 -0.001 0.000 0.286 225 V C 0.357 176.308 176.094 -0.238 0.000 1.015 225 V CA -1.011 61.057 62.300 -0.386 0.000 0.834 225 V CB 1.891 33.438 31.823 -0.459 0.000 1.009 225 V HN 0.052 nan 8.190 nan 0.000 0.428 229 A N 0.488 123.377 122.820 0.116 0.000 2.425 229 A HA 0.662 4.982 4.320 -0.001 0.000 0.242 229 A C 0.463 178.092 177.584 0.076 0.000 1.077 229 A CA 0.839 52.875 52.037 -0.003 0.000 0.781 229 A CB 0.765 19.646 19.000 -0.197 0.000 1.020 229 A HN 1.020 nan 8.150 nan 0.000 0.494 230 S N 1.379 117.067 115.700 -0.019 0.000 2.707 230 S HA 0.567 5.037 4.470 -0.001 0.000 0.312 230 S C -0.952 173.614 174.600 -0.057 0.000 1.116 230 S CA -0.582 57.626 58.200 0.013 0.000 1.078 230 S CB -0.242 62.955 63.200 -0.005 0.000 0.997 230 S HN 0.542 nan 8.310 nan 0.000 0.477 231 L N 4.370 125.563 121.223 -0.050 0.000 2.298 231 L HA 0.639 4.978 4.340 -0.001 0.000 0.284 231 L C 0.639 177.489 176.870 -0.032 0.000 1.013 231 L CA -0.901 53.879 54.840 -0.099 0.000 0.824 231 L CB 1.376 43.310 42.059 -0.208 0.000 1.221 231 L HN 0.713 nan 8.230 nan 0.000 0.418 232 A N 2.838 125.635 122.820 -0.039 0.000 2.483 232 A HA 0.540 4.859 4.320 -0.001 0.000 0.238 232 A C 0.765 178.339 177.584 -0.018 0.000 1.070 232 A CA -0.037 51.987 52.037 -0.022 0.000 0.770 232 A CB 0.393 19.377 19.000 -0.027 0.000 1.008 232 A HN 0.851 nan 8.150 nan 0.000 0.497 233 A N 0.994 123.811 122.820 -0.005 0.000 2.567 233 A HA 0.453 4.772 4.320 -0.001 0.000 0.240 233 A C 1.651 179.227 177.584 -0.012 0.000 1.053 233 A CA 1.005 53.041 52.037 -0.002 0.000 0.755 233 A CB -0.822 18.180 19.000 0.003 0.000 0.978 233 A HN 2.779 nan 8.150 nan 0.000 0.507 234 G N 1.982 110.774 108.800 -0.014 0.000 2.194 234 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.236 234 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.236 234 G C 0.481 175.363 174.900 -0.031 0.000 0.987 234 G CA 0.368 45.456 45.100 -0.019 0.000 0.635 234 G HN 1.193 nan 8.290 nan 0.000 0.520 235 T N 1.980 116.509 114.554 -0.042 0.000 2.926 235 T HA 0.499 4.848 4.350 -0.001 0.000 0.307 235 T C 0.310 174.972 174.700 -0.064 0.000 1.059 235 T CA 1.094 63.158 62.100 -0.061 0.000 1.122 235 T CB 1.213 70.030 68.868 -0.084 0.000 0.972 235 T HN 0.254 nan 8.240 nan 0.000 0.545 236 T N 4.461 118.976 114.554 -0.065 0.000 2.786 236 T HA 0.523 4.872 4.350 -0.001 0.000 0.283 236 T C -0.057 174.595 174.700 -0.079 0.000 0.992 236 T CA -0.711 61.350 62.100 -0.064 0.000 0.954 236 T CB 0.589 69.430 68.868 -0.046 0.000 0.934 236 T HN 0.274 nan 8.240 nan 0.000 0.440 240 G N 1.712 110.505 108.800 -0.011 0.000 2.480 240 G HA2 0.106 4.065 3.960 -0.001 0.000 0.216 240 G HA3 0.106 4.065 3.960 -0.001 0.000 0.216 240 G C 1.071 175.966 174.900 -0.008 0.000 1.200 240 G CA 1.629 46.724 45.100 -0.009 0.000 0.782 240 G HN 0.707 nan 8.290 nan 0.000 0.554 241 A N -0.562 122.253 122.820 -0.008 0.000 2.538 241 A HA 0.599 4.918 4.320 -0.001 0.000 0.276 241 A C 0.688 178.273 177.584 0.002 0.000 0.908 241 A CA 0.738 52.770 52.037 -0.008 0.000 1.042 241 A CB -0.112 18.881 19.000 -0.012 0.000 1.218 241 A HN 0.732 nan 8.150 nan 0.000 0.517 242 S N -0.742 114.965 115.700 0.012 0.000 2.693 242 S HA 0.820 5.289 4.470 -0.001 0.000 0.276 242 S C -0.677 173.991 174.600 0.113 0.000 1.192 242 S CA -0.470 57.745 58.200 0.025 0.000 0.994 242 S CB 1.410 64.602 63.200 -0.013 0.000 1.012 242 S HN 0.867 nan 8.310 nan 0.000 0.550 243 Y N -0.936 119.307 120.300 -0.094 0.000 2.521 243 Y HA 0.470 5.020 4.550 -0.001 0.000 0.326 243 Y C -1.941 173.885 175.900 -0.125 0.000 1.176 243 Y CA -1.030 57.005 58.100 -0.108 0.000 1.079 243 Y CB 1.370 39.770 38.460 -0.101 0.000 1.341 243 Y HN 0.683 nan 8.280 nan 0.000 0.456 244 V N 5.690 125.173 119.914 -0.718 0.000 2.409 244 V HA 0.386 4.506 4.120 -0.001 0.000 0.290 244 V C -0.193 175.392 176.094 -0.849 0.000 1.017 244 V CA -1.016 60.929 62.300 -0.591 0.000 0.841 244 V CB 1.249 32.816 31.823 -0.428 0.000 1.003 244 V HN 0.777 nan 8.190 nan 0.000 0.426 245 N N 2.789 121.156 118.700 -0.554 0.000 2.379 245 N HA 0.391 5.130 4.740 -0.001 0.000 0.260 245 N C -0.164 175.185 175.510 -0.269 0.000 1.254 245 N CA -0.605 52.223 53.050 -0.369 0.000 0.958 245 N CB 0.959 39.343 38.487 -0.172 0.000 1.208 245 N HN 0.543 nan 8.380 nan 0.000 0.532 246 F N 0.559 120.368 119.950 -0.234 0.000 2.496 246 F HA 0.193 4.720 4.527 -0.001 0.000 0.344 246 F C 1.074 176.804 175.800 -0.116 0.000 1.155 246 F CA -0.796 57.105 58.000 -0.166 0.000 1.302 246 F CB -0.135 38.758 39.000 -0.178 0.000 1.159 246 F HN 0.615 nan 8.300 nan 0.000 0.595 247 N N 0.629 119.345 118.700 0.027 0.000 2.721 247 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 247 N C -1.263 174.145 175.510 -0.170 0.000 1.072 247 N CA 0.869 53.883 53.050 -0.060 0.000 0.710 247 N CB -1.169 37.292 38.487 -0.044 0.000 0.993 247 N HN 1.201 nan 8.380 nan 0.000 0.547 248 A N -1.534 121.188 122.820 -0.164 0.000 2.556 248 A HA 0.964 5.284 4.320 -0.001 0.000 0.294 248 A C 0.786 178.283 177.584 -0.145 0.000 1.091 248 A CA 0.261 52.196 52.037 -0.169 0.000 0.704 248 A CB 1.695 20.565 19.000 -0.217 0.000 1.300 248 A HN 1.065 nan 8.150 nan 0.000 0.406 249 G N -0.671 108.050 108.800 -0.133 0.000 2.491 249 G HA2 0.581 4.541 3.960 -0.001 0.000 0.183 249 G HA3 0.581 4.541 3.960 -0.001 0.000 0.183 249 G C -0.388 174.449 174.900 -0.104 0.000 1.221 249 G CA 0.661 45.682 45.100 -0.133 0.000 0.996 249 G HN 2.047 nan 8.290 nan 0.000 0.474 250 T N -2.482 112.017 114.554 -0.093 0.000 2.876 250 T HA 0.613 4.962 4.350 -0.001 0.000 0.289 250 T C 0.706 175.372 174.700 -0.057 0.000 1.014 250 T CA 0.665 62.719 62.100 -0.075 0.000 0.986 250 T CB 1.774 70.594 68.868 -0.080 0.000 1.021 250 T HN 1.567 nan 8.240 nan 0.000 0.458 251 T N -1.140 113.385 114.554 -0.047 0.000 3.092 251 T HA 0.575 4.925 4.350 -0.001 0.000 0.258 251 T C 0.825 175.507 174.700 -0.030 0.000 1.031 251 T CA 0.121 62.200 62.100 -0.036 0.000 0.925 251 T CB -0.084 68.765 68.868 -0.032 0.000 1.036 251 T HN 1.202 nan 8.240 nan 0.000 0.544 252 G N 0.328 109.108 108.800 -0.034 0.000 2.645 252 G HA2 0.609 4.568 3.960 -0.001 0.000 0.292 252 G HA3 0.609 4.568 3.960 -0.001 0.000 0.292 252 G C -1.176 173.703 174.900 -0.034 0.000 1.415 252 G CA -0.560 44.523 45.100 -0.029 0.000 0.785 252 G HN 0.435 nan 8.290 nan 0.000 0.483 253 A N -0.877 121.925 122.820 -0.030 0.000 2.522 253 A HA 0.521 4.840 4.320 -0.001 0.000 0.256 253 A C 0.334 177.895 177.584 -0.038 0.000 1.086 253 A CA 0.344 52.361 52.037 -0.033 0.000 0.763 253 A CB -0.901 18.084 19.000 -0.026 0.000 1.024 253 A HN 1.057 nan 8.150 nan 0.000 0.502 257 E N 2.300 122.475 120.200 -0.042 0.000 2.714 257 E HA 0.456 4.805 4.350 -0.001 0.000 0.219 257 E C 0.705 177.290 176.600 -0.025 0.000 0.979 257 E CA 0.386 56.767 56.400 -0.032 0.000 1.092 257 E CB 2.266 31.950 29.700 -0.027 0.000 1.049 257 E HN 0.813 nan 8.360 nan 0.000 0.487 258 G N 0.841 109.624 108.800 -0.029 0.000 3.086 258 G HA2 0.545 4.504 3.960 -0.001 0.000 0.282 258 G HA3 0.545 4.504 3.960 -0.001 0.000 0.282 258 G C -1.017 173.874 174.900 -0.015 0.000 1.343 258 G CA -0.863 44.225 45.100 -0.020 0.000 0.895 258 G HN -0.100 nan 8.290 nan 0.000 0.557 259 R N -0.137 120.359 120.500 -0.007 0.000 2.295 259 R HA 0.452 4.792 4.340 -0.001 0.000 0.324 259 R C -0.778 175.515 176.300 -0.011 0.000 0.968 259 R CA -0.391 55.722 56.100 0.021 0.000 0.837 259 R CB 1.694 32.011 30.300 0.029 0.000 1.133 259 R HN 0.296 nan 8.270 nan 0.000 0.450 260 I N 2.419 122.970 120.570 -0.031 0.000 2.330 260 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 260 I C 0.142 176.213 176.117 -0.078 0.000 1.025 260 I CA -0.350 60.905 61.300 -0.075 0.000 1.197 260 I CB 1.599 39.529 38.000 -0.117 0.000 1.358 260 I HN 0.512 nan 8.210 nan 0.000 0.467 261 S N 3.538 119.194 115.700 -0.074 0.000 2.593 261 S HA 0.092 4.561 4.470 -0.001 0.000 0.269 261 S C 0.441 174.934 174.600 -0.179 0.000 1.334 261 S CA -0.419 57.723 58.200 -0.098 0.000 1.015 261 S CB 1.186 64.331 63.200 -0.091 0.000 0.912 261 S HN 0.692 nan 8.310 nan 0.000 0.541 262 S N 1.038 116.577 115.700 -0.268 0.000 2.558 262 S HA 0.130 4.600 4.470 -0.001 0.000 0.293 262 S C 0.845 175.280 174.600 -0.276 0.000 1.292 262 S CA 0.569 58.519 58.200 -0.417 0.000 1.063 262 S CB -0.423 62.353 63.200 -0.707 0.000 0.831 262 S HN 0.826 nan 8.310 nan 0.000 0.499 263 S N 0.460 116.014 115.700 -0.242 0.000 2.596 263 S HA -0.181 4.289 4.470 -0.001 0.000 0.260 263 S C 0.125 174.655 174.600 -0.117 0.000 1.282 263 S CA 0.736 58.845 58.200 -0.151 0.000 1.357 263 S CB -1.798 61.330 63.200 -0.120 0.000 1.674 263 S HN 1.347 nan 8.310 nan 0.000 0.641 264 A N 0.824 123.568 122.820 -0.126 0.000 2.331 264 A HA 0.723 5.042 4.320 -0.001 0.000 0.283 264 A C -0.050 177.477 177.584 -0.096 0.000 1.142 264 A CA -0.045 51.932 52.037 -0.100 0.000 0.812 264 A CB 0.288 19.230 19.000 -0.097 0.000 1.074 264 A HN 0.470 nan 8.150 nan 0.000 0.497 265 I N 2.304 122.828 120.570 -0.077 0.000 2.498 265 I HA 0.383 4.552 4.170 -0.001 0.000 0.290 265 I C -0.906 175.173 176.117 -0.063 0.000 1.032 265 I CA -0.796 60.462 61.300 -0.070 0.000 1.073 265 I CB 2.244 40.210 38.000 -0.058 0.000 1.251 265 I HN 0.299 nan 8.210 nan 0.000 0.426 266 V N 4.603 124.478 119.914 -0.065 0.000 2.448 266 V HA 0.589 4.709 4.120 -0.001 0.000 0.295 266 V C 0.634 176.697 176.094 -0.051 0.000 1.025 266 V CA -0.539 61.726 62.300 -0.058 0.000 0.859 266 V CB 1.560 33.344 31.823 -0.065 0.000 0.988 266 V HN 0.893 nan 8.190 nan 0.000 0.431 267 G N 2.345 111.119 108.800 -0.044 0.000 2.537 267 G HA2 0.415 4.375 3.960 -0.001 0.000 0.273 267 G HA3 0.415 4.375 3.960 -0.001 0.000 0.273 267 G C -0.165 174.713 174.900 -0.037 0.000 1.189 267 G CA -0.412 44.665 45.100 -0.038 0.000 0.881 267 G HN 0.807 nan 8.290 nan 0.000 0.535 268 E N -0.533 119.648 120.200 -0.032 0.000 2.529 268 E HA 0.265 4.615 4.350 -0.001 0.000 0.259 268 E C 1.401 177.982 176.600 -0.031 0.000 0.966 268 E CA 1.079 57.461 56.400 -0.030 0.000 0.937 268 E CB -0.059 29.626 29.700 -0.025 0.000 0.923 268 E HN 1.128 nan 8.360 nan 0.000 0.468 269 G N 3.062 111.843 108.800 -0.032 0.000 2.159 269 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.256 269 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.256 269 G C 0.194 175.073 174.900 -0.035 0.000 0.977 269 G CA 0.309 45.391 45.100 -0.032 0.000 0.652 269 G HN 0.552 nan 8.290 nan 0.000 0.531 270 S N 0.171 115.849 115.700 -0.038 0.000 2.617 270 S HA 0.518 4.987 4.470 -0.001 0.000 0.269 270 S C -0.281 174.294 174.600 -0.041 0.000 1.292 270 S CA -0.137 58.039 58.200 -0.040 0.000 1.010 270 S CB 1.634 64.809 63.200 -0.041 0.000 0.944 270 S HN 0.382 nan 8.310 nan 0.000 0.536 271 D N 1.531 121.908 120.400 -0.040 0.000 2.542 271 D HA 0.293 4.933 4.640 -0.001 0.000 0.252 271 D C -1.331 174.947 176.300 -0.037 0.000 1.222 271 D CA -0.388 53.589 54.000 -0.038 0.000 0.895 271 D CB 1.426 42.205 40.800 -0.035 0.000 1.207 271 D HN 0.200 nan 8.370 nan 0.000 0.558 272 V N 3.714 123.604 119.914 -0.039 0.000 2.334 272 V HA 0.470 4.590 4.120 -0.001 0.000 0.267 272 V C 1.401 177.476 176.094 -0.032 0.000 1.040 272 V CA -0.622 61.656 62.300 -0.038 0.000 0.866 272 V CB 0.971 32.767 31.823 -0.045 0.000 1.019 272 V HN 0.548 nan 8.190 nan 0.000 0.468 273 G N 3.421 112.206 108.800 -0.025 0.000 2.634 273 G HA2 0.440 4.400 3.960 -0.001 0.000 0.255 273 G HA3 0.440 4.400 3.960 -0.001 0.000 0.255 273 G C 0.598 175.487 174.900 -0.018 0.000 1.205 273 G CA -0.088 45.000 45.100 -0.020 0.000 0.884 273 G HN 0.997 nan 8.290 nan 0.000 0.549 274 G N -1.374 107.417 108.800 -0.015 0.000 2.254 274 G HA2 0.503 4.463 3.960 -0.001 0.000 0.253 274 G HA3 0.503 4.463 3.960 -0.001 0.000 0.253 274 G C 1.273 176.165 174.900 -0.012 0.000 1.246 274 G CA 0.765 45.857 45.100 -0.014 0.000 0.946 274 G HN 1.973 nan 8.290 nan 0.000 0.474 275 G N 1.050 109.842 108.800 -0.014 0.000 2.168 275 G HA2 0.089 4.048 3.960 -0.001 0.000 0.263 275 G HA3 0.089 4.048 3.960 -0.001 0.000 0.263 275 G C 0.822 175.713 174.900 -0.015 0.000 0.977 275 G CA 0.668 45.760 45.100 -0.014 0.000 0.659 275 G HN 1.929 nan 8.290 nan 0.000 0.533 276 A N -0.301 122.509 122.820 -0.016 0.000 2.425 276 A HA 0.693 5.012 4.320 -0.001 0.000 0.242 276 A C 0.785 178.355 177.584 -0.023 0.000 1.077 276 A CA 1.147 53.173 52.037 -0.019 0.000 0.781 276 A CB 0.770 19.757 19.000 -0.021 0.000 1.020 276 A HN 1.720 nan 8.150 nan 0.000 0.494 277 S N 0.709 116.393 115.700 -0.027 0.000 2.473 277 S HA 0.648 5.118 4.470 -0.001 0.000 0.307 277 S C -0.755 173.821 174.600 -0.041 0.000 1.094 277 S CA -0.602 57.579 58.200 -0.032 0.000 1.070 277 S CB 0.226 63.406 63.200 -0.032 0.000 1.019 277 S HN 0.490 nan 8.310 nan 0.000 0.480 278 I N 5.581 126.125 120.570 -0.044 0.000 2.354 278 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 278 I C -0.122 175.960 176.117 -0.057 0.000 1.007 278 I CA -0.625 60.642 61.300 -0.054 0.000 1.167 278 I CB 1.306 39.271 38.000 -0.059 0.000 1.320 278 I HN 0.478 nan 8.210 nan 0.000 0.458 279 L N 4.397 125.585 121.223 -0.059 0.000 2.466 279 L HA 0.372 4.711 4.340 -0.001 0.000 0.257 279 L C 1.491 178.320 176.870 -0.069 0.000 1.189 279 L CA 0.037 54.841 54.840 -0.060 0.000 0.813 279 L CB 0.578 42.605 42.059 -0.054 0.000 1.118 279 L HN 0.757 nan 8.230 nan 0.000 0.471 280 G N 0.511 109.265 108.800 -0.076 0.000 2.641 280 G HA2 0.244 4.203 3.960 -0.001 0.000 0.207 280 G HA3 0.244 4.203 3.960 -0.001 0.000 0.207 280 G C 0.064 174.919 174.900 -0.076 0.000 1.137 280 G CA 0.200 45.246 45.100 -0.089 0.000 0.824 280 G HN 0.281 nan 8.290 nan 0.000 0.547 281 V N 1.624 121.499 119.914 -0.065 0.000 2.638 281 V HA 0.416 4.536 4.120 -0.001 0.000 0.306 281 V C -0.169 175.902 176.094 -0.039 0.000 1.052 281 V CA -0.871 61.399 62.300 -0.051 0.000 0.885 281 V CB 2.022 33.815 31.823 -0.051 0.000 0.999 281 V HN 0.161 nan 8.190 nan 0.000 0.424 282 L N 3.282 124.488 121.223 -0.030 0.000 2.467 282 L HA 0.267 4.607 4.340 -0.001 0.000 0.270 282 L C 1.157 178.018 176.870 -0.016 0.000 1.205 282 L CA 0.250 55.078 54.840 -0.021 0.000 0.828 282 L CB 1.034 43.086 42.059 -0.013 0.000 1.101 282 L HN 0.934 nan 8.230 nan 0.000 0.479 283 S N 1.183 116.876 115.700 -0.012 0.000 2.589 283 S HA 0.614 5.083 4.470 -0.001 0.000 0.265 283 S C 0.272 174.869 174.600 -0.005 0.000 1.342 283 S CA -0.069 58.125 58.200 -0.009 0.000 1.005 283 S CB 1.288 64.484 63.200 -0.007 0.000 0.909 283 S HN 1.227 nan 8.310 nan 0.000 0.555 284 G N 0.661 109.459 108.800 -0.004 0.000 2.655 284 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.680 284 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.680 284 G C 0.443 175.343 174.900 -0.001 0.000 1.302 284 G CA 0.397 45.496 45.100 -0.001 0.000 0.872 284 G HN 1.762 nan 8.290 nan 0.000 0.540 285 T N -3.541 111.014 114.554 0.002 0.000 2.851 285 T HA 0.382 4.732 4.350 -0.001 0.000 0.262 285 T C 2.391 177.094 174.700 0.004 0.000 1.043 285 T CA 2.157 64.259 62.100 0.004 0.000 1.140 285 T CB -0.285 68.587 68.868 0.006 0.000 0.872 285 T HN 2.133 nan 8.240 nan 0.000 0.446 286 S N 1.089 116.791 115.700 0.005 0.000 2.622 286 S HA 0.592 5.062 4.470 -0.001 0.000 0.236 286 S C 1.059 175.661 174.600 0.002 0.000 0.956 286 S CA -0.238 57.965 58.200 0.005 0.000 0.971 286 S CB -0.707 62.497 63.200 0.007 0.000 0.782 286 S HN 0.761 nan 8.310 nan 0.000 0.468 287 G N 2.242 111.042 108.800 -0.001 0.000 2.255 287 G HA2 0.265 4.225 3.960 -0.001 0.000 0.267 287 G HA3 0.265 4.225 3.960 -0.001 0.000 0.267 287 G C 0.118 175.013 174.900 -0.009 0.000 1.177 287 G CA -0.383 44.714 45.100 -0.005 0.000 1.027 287 G HN 0.505 nan 8.290 nan 0.000 0.437 288 N N 0.709 119.403 118.700 -0.009 0.000 2.408 288 N HA 0.414 5.153 4.740 -0.001 0.000 0.260 288 N C 0.517 176.013 175.510 -0.022 0.000 1.242 288 N CA -0.259 52.783 53.050 -0.013 0.000 0.959 288 N CB 1.308 39.790 38.487 -0.009 0.000 1.201 288 N HN 0.572 nan 8.380 nan 0.000 0.511 289 A N 0.638 123.441 122.820 -0.027 0.000 2.371 289 A HA 0.374 4.693 4.320 -0.001 0.000 0.257 289 A C 0.356 177.916 177.584 -0.040 0.000 1.089 289 A CA -0.331 51.682 52.037 -0.040 0.000 0.794 289 A CB -0.058 18.916 19.000 -0.044 0.000 1.029 289 A HN 0.599 nan 8.150 nan 0.000 0.488 290 I N 1.680 122.221 120.570 -0.050 0.000 2.371 290 I HA 0.230 4.400 4.170 -0.001 0.000 0.290 290 I C 0.196 176.281 176.117 -0.052 0.000 1.028 290 I CA 0.360 61.631 61.300 -0.049 0.000 1.345 290 I CB 1.402 39.369 38.000 -0.055 0.000 1.407 290 I HN 0.509 nan 8.210 nan 0.000 0.501 291 S N 5.045 120.717 115.700 -0.045 0.000 2.500 291 S HA 0.572 5.042 4.470 -0.001 0.000 0.301 291 S C -0.490 174.084 174.600 -0.042 0.000 1.092 291 S CA -0.630 57.543 58.200 -0.044 0.000 1.030 291 S CB 2.191 65.368 63.200 -0.037 0.000 1.031 291 S HN 0.260 nan 8.310 nan 0.000 0.483 292 V N 2.695 122.582 119.914 -0.044 0.000 2.459 292 V HA 0.648 4.768 4.120 -0.001 0.000 0.295 292 V C 1.011 177.084 176.094 -0.036 0.000 1.029 292 V CA -0.412 61.864 62.300 -0.039 0.000 0.874 292 V CB 1.588 33.385 31.823 -0.043 0.000 0.985 292 V HN 0.990 nan 8.190 nan 0.000 0.438 293 G N 3.607 112.389 108.800 -0.031 0.000 2.494 293 G HA2 0.292 4.251 3.960 -0.001 0.000 0.270 293 G HA3 0.292 4.251 3.960 -0.001 0.000 0.270 293 G C -0.180 174.701 174.900 -0.031 0.000 1.423 293 G CA -0.702 44.380 45.100 -0.029 0.000 1.055 293 G HN 0.631 nan 8.290 nan 0.000 0.536 294 K N -0.337 120.046 120.400 -0.029 0.000 2.326 294 K HA 0.416 4.736 4.320 -0.001 0.000 0.275 294 K C 0.649 177.230 176.600 -0.032 0.000 1.018 294 K CA 0.574 56.843 56.287 -0.029 0.000 0.962 294 K CB 1.116 33.600 32.500 -0.025 0.000 0.953 294 K HN 0.947 nan 8.250 nan 0.000 0.475 295 A N 1.197 123.996 122.820 -0.034 0.000 2.822 295 A HA -0.195 4.124 4.320 -0.001 0.000 0.287 295 A C 0.063 177.621 177.584 -0.042 0.000 1.479 295 A CA 0.503 52.518 52.037 -0.037 0.000 0.779 295 A CB -2.428 16.550 19.000 -0.036 0.000 1.022 295 A HN 0.687 nan 8.150 nan 0.000 0.532 296 C N -0.595 118.681 119.300 -0.040 0.000 2.466 296 C HA 0.649 5.109 4.460 -0.001 0.000 0.379 296 C C 0.723 175.688 174.990 -0.043 0.000 1.251 296 C CA -0.313 58.681 59.018 -0.040 0.000 2.263 296 C CB 0.658 28.379 27.740 -0.031 0.000 2.511 296 C HN 0.589 nan 8.230 nan 0.000 0.573 297 L N 3.712 124.907 121.223 -0.047 0.000 2.342 297 L HA 0.491 4.830 4.340 -0.001 0.000 0.276 297 L C -0.658 176.193 176.870 -0.031 0.000 0.997 297 L CA -0.058 54.755 54.840 -0.046 0.000 0.838 297 L CB 0.531 42.551 42.059 -0.065 0.000 1.224 297 L HN 0.481 nan 8.230 nan 0.000 0.416 298 L N 3.282 124.490 121.223 -0.024 0.000 2.265 298 L HA 0.535 4.874 4.340 -0.001 0.000 0.289 298 L C 0.954 177.818 176.870 -0.009 0.000 1.033 298 L CA -0.511 54.321 54.840 -0.014 0.000 0.814 298 L CB 1.369 43.414 42.059 -0.023 0.000 1.203 298 L HN 0.628 nan 8.230 nan 0.000 0.423 299 G N 2.147 110.950 108.800 0.005 0.000 2.594 299 G HA2 0.384 4.344 3.960 -0.001 0.000 0.243 299 G HA3 0.384 4.344 3.960 -0.001 0.000 0.243 299 G C 0.338 175.240 174.900 0.003 0.000 1.229 299 G CA -0.252 44.853 45.100 0.009 0.000 0.843 299 G HN 0.802 nan 8.290 nan 0.000 0.578 300 A N 1.516 124.337 122.820 0.002 0.000 2.587 300 A HA 0.235 4.555 4.320 -0.001 0.000 0.235 300 A C 1.267 178.852 177.584 0.002 0.000 1.044 300 A CA 0.522 52.558 52.037 -0.001 0.000 0.754 300 A CB -0.147 18.852 19.000 -0.001 0.000 0.968 300 A HN 1.101 nan 8.150 nan 0.000 0.509 301 N N -0.505 118.193 118.700 -0.003 0.000 2.681 301 N HA -0.187 4.552 4.740 -0.001 0.000 0.250 301 N C 0.384 175.894 175.510 -0.001 0.000 1.133 301 N CA 1.361 54.410 53.050 -0.003 0.000 0.732 301 N CB -1.794 36.693 38.487 -0.001 0.000 1.107 301 N HN 1.097 nan 8.380 nan 0.000 0.559 302 S N -1.390 114.310 115.700 -0.001 0.000 2.645 302 S HA 0.669 5.139 4.470 -0.001 0.000 0.266 302 S C 0.368 174.959 174.600 -0.015 0.000 1.258 302 S CA -0.590 57.609 58.200 -0.001 0.000 0.990 302 S CB 2.556 65.758 63.200 0.004 0.000 0.967 302 S HN 0.017 nan 8.310 nan 0.000 0.556 303 V N 0.963 120.864 119.914 -0.022 0.000 2.623 303 V HA 0.462 4.581 4.120 -0.001 0.000 0.304 303 V C -0.510 175.548 176.094 -0.061 0.000 1.054 303 V CA -0.637 61.642 62.300 -0.037 0.000 0.882 303 V CB 1.773 33.578 31.823 -0.031 0.000 1.002 303 V HN 1.030 nan 8.190 nan 0.000 0.424 304 T N 3.570 118.081 114.554 -0.071 0.000 2.821 304 T HA 0.435 4.784 4.350 -0.001 0.000 0.307 304 T C 0.857 175.504 174.700 -0.087 0.000 1.034 304 T CA 0.091 62.130 62.100 -0.102 0.000 0.953 304 T CB 1.257 70.069 68.868 -0.093 0.000 0.968 304 T HN 0.937 nan 8.240 nan 0.000 0.462 305 G N 2.919 111.664 108.800 -0.093 0.000 3.393 305 G HA2 0.444 4.403 3.960 -0.001 0.000 0.255 305 G HA3 0.444 4.403 3.960 -0.001 0.000 0.255 305 G C 0.335 175.197 174.900 -0.064 0.000 1.097 305 G CA -0.386 44.675 45.100 -0.066 0.000 0.780 305 G HN 0.763 nan 8.290 nan 0.000 0.540 306 I N -3.688 116.830 120.570 -0.087 0.000 2.969 306 I HA 0.631 4.801 4.170 -0.001 0.000 0.307 306 I C -2.983 173.095 176.117 -0.064 0.000 1.149 306 I CA -3.315 57.944 61.300 -0.067 0.000 1.008 306 I CB 2.286 40.244 38.000 -0.070 0.000 1.232 306 I HN -0.301 nan 8.210 nan 0.000 0.435 307 P HA 0.275 nan 4.420 nan 0.000 0.265 307 P C -1.114 176.168 177.300 -0.031 0.000 1.193 307 P CA 0.226 63.304 63.100 -0.037 0.000 0.765 307 P CB 0.481 32.164 31.700 -0.028 0.000 0.823 308 L N 2.132 123.339 121.223 -0.026 0.000 2.346 308 L HA 0.605 4.944 4.340 -0.001 0.000 0.274 308 L C 1.283 178.143 176.870 -0.016 0.000 1.007 308 L CA -0.754 54.083 54.840 -0.006 0.000 0.818 308 L CB 1.946 44.009 42.059 0.007 0.000 1.284 308 L HN 0.430 nan 8.230 nan 0.000 0.424 309 G N 0.638 109.427 108.800 -0.019 0.000 2.485 309 G HA2 0.144 4.104 3.960 -0.001 0.000 0.260 309 G HA3 0.144 4.104 3.960 -0.001 0.000 0.260 309 G C -0.529 174.357 174.900 -0.024 0.000 1.459 309 G CA -0.444 44.641 45.100 -0.025 0.000 1.060 309 G HN 0.552 nan 8.290 nan 0.000 0.546 310 D N -0.451 119.933 120.400 -0.026 0.000 2.313 310 D HA 0.172 4.811 4.640 -0.001 0.000 0.247 310 D C 0.326 176.605 176.300 -0.035 0.000 1.094 310 D CA 0.096 54.079 54.000 -0.028 0.000 0.925 310 D CB 0.555 41.340 40.800 -0.025 0.000 1.188 310 D HN 0.472 nan 8.370 nan 0.000 0.430 311 N N -1.071 117.605 118.700 -0.039 0.000 2.735 311 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 311 N C -0.782 174.691 175.510 -0.063 0.000 1.083 311 N CA 0.255 53.274 53.050 -0.051 0.000 0.703 311 N CB -1.352 37.105 38.487 -0.051 0.000 1.005 311 N HN 0.280 nan 8.380 nan 0.000 0.550 312 C N 0.485 119.757 119.300 -0.047 0.000 2.398 312 C HA 0.679 5.138 4.460 -0.001 0.000 0.364 312 C C 0.878 175.842 174.990 -0.043 0.000 1.219 312 C CA -0.646 58.351 59.018 -0.035 0.000 2.312 312 C CB 0.311 28.067 27.740 0.027 0.000 2.428 312 C HN 0.309 nan 8.230 nan 0.000 0.564 313 I N 2.018 122.557 120.570 -0.052 0.000 2.498 313 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 313 I C -0.837 175.344 176.117 0.106 0.000 1.032 313 I CA -0.391 60.856 61.300 -0.088 0.000 1.073 313 I CB 1.644 39.401 38.000 -0.406 0.000 1.251 313 I HN 0.250 nan 8.210 nan 0.000 0.426 314 V N 4.768 124.747 119.914 0.108 0.000 2.357 314 V HA 0.267 4.387 4.120 -0.001 0.000 0.284 314 V C -0.303 175.867 176.094 0.126 0.000 1.018 314 V CA -0.734 61.667 62.300 0.168 0.000 0.841 314 V CB 1.507 33.374 31.823 0.074 0.000 0.991 314 V HN 0.594 nan 8.190 nan 0.000 0.437 315 D N 3.259 123.773 120.400 0.190 0.000 2.382 315 D HA 0.353 4.992 4.640 -0.001 0.000 0.240 315 D C 0.632 176.984 176.300 0.087 0.000 1.146 315 D CA 0.274 54.362 54.000 0.146 0.000 0.897 315 D CB 1.164 42.068 40.800 0.173 0.000 1.197 315 D HN 0.782 nan 8.370 nan 0.000 0.432 316 A N 0.772 123.629 122.820 0.061 0.000 2.567 316 A HA 0.414 4.734 4.320 -0.001 0.000 0.240 316 A C 1.503 179.112 177.584 0.042 0.000 1.053 316 A CA 0.717 52.778 52.037 0.040 0.000 0.755 316 A CB -0.393 18.624 19.000 0.029 0.000 0.978 316 A HN 0.893 nan 8.150 nan 0.000 0.507 317 G N 1.189 110.008 108.800 0.031 0.000 2.199 317 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.254 317 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.254 317 G C 0.159 175.081 174.900 0.036 0.000 0.982 317 G CA 0.222 45.339 45.100 0.028 0.000 0.632 317 G HN 0.740 nan 8.290 nan 0.000 0.529 318 I N 1.719 122.321 120.570 0.053 0.000 2.428 318 I HA 0.592 4.761 4.170 -0.001 0.000 0.289 318 I C 0.835 176.980 176.117 0.046 0.000 1.019 318 I CA -0.423 60.922 61.300 0.075 0.000 1.351 318 I CB 1.139 39.218 38.000 0.133 0.000 1.412 318 I HN 0.367 nan 8.210 nan 0.000 0.513 319 A N 7.074 129.921 122.820 0.045 0.000 2.249 319 A HA 0.574 4.893 4.320 -0.001 0.000 0.314 319 A C -0.378 177.235 177.584 0.048 0.000 1.290 319 A CA -0.457 51.592 52.037 0.020 0.000 0.893 319 A CB 0.595 19.597 19.000 0.004 0.000 1.165 319 A HN 0.442 nan 8.150 nan 0.000 0.530 320 V N 5.517 125.418 119.914 -0.022 0.000 2.259 320 V HA 0.283 4.403 4.120 -0.001 0.000 0.267 320 V C -0.077 175.984 176.094 -0.054 0.000 1.051 320 V CA 0.060 62.323 62.300 -0.063 0.000 0.830 320 V CB -0.260 31.223 31.823 -0.568 0.000 1.080 320 V HN 0.764 nan 8.190 nan 0.000 0.467 321 L N 2.194 123.439 121.223 0.036 0.000 2.332 321 L HA 0.537 4.876 4.340 -0.001 0.000 0.269 321 L C 1.471 178.370 176.870 0.048 0.000 1.016 321 L CA -0.670 54.177 54.840 0.012 0.000 0.809 321 L CB 1.428 43.487 42.059 0.000 0.000 1.280 321 L HN 0.373 nan 8.230 nan 0.000 0.447 322 E N 1.222 121.438 120.200 0.027 0.000 2.118 322 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 322 E C 1.597 178.238 176.600 0.068 0.000 0.992 322 E CA 1.477 57.904 56.400 0.045 0.000 0.804 322 E CB 0.006 29.721 29.700 0.024 0.000 0.741 322 E HN 0.921 nan 8.360 nan 0.000 0.458 323 G N 0.428 109.253 108.800 0.042 0.000 2.986 323 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.213 323 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.213 323 G C 0.416 175.319 174.900 0.005 0.000 1.156 323 G CA -0.217 44.901 45.100 0.030 0.000 0.763 323 G HN 0.049 nan 8.290 nan 0.000 0.547 324 T N 1.726 116.276 114.554 -0.007 0.000 2.934 324 T HA 0.206 4.555 4.350 -0.001 0.000 0.306 324 T C 0.166 174.742 174.700 -0.206 0.000 1.042 324 T CA 0.468 62.475 62.100 -0.154 0.000 1.145 324 T CB 1.175 69.912 68.868 -0.218 0.000 0.982 324 T HN 0.142 nan 8.240 nan 0.000 0.544 325 K N 1.974 122.191 120.400 -0.306 0.000 2.130 325 K HA 0.549 4.868 4.320 -0.001 0.000 0.268 325 K C -0.903 175.419 176.600 -0.463 0.000 0.983 325 K CA -0.406 55.764 56.287 -0.195 0.000 0.893 325 K CB 0.890 33.341 32.500 -0.082 0.000 1.066 325 K HN 0.420 nan 8.250 nan 0.000 0.450 326 F N 1.762 121.815 119.950 0.172 0.000 2.551 326 F HA 0.381 4.908 4.527 -0.001 0.000 0.316 326 F C -0.240 175.672 175.800 0.187 0.000 1.089 326 F CA -0.984 57.129 58.000 0.188 0.000 0.915 326 F CB 1.165 40.323 39.000 0.263 0.000 1.186 326 F HN 0.114 nan 8.300 nan 0.000 0.456 327 L N 4.089 125.491 121.223 0.298 0.000 2.265 327 L HA 0.352 4.691 4.340 -0.001 0.000 0.288 327 L C -0.242 176.764 176.870 0.227 0.000 1.058 327 L CA -0.465 54.507 54.840 0.220 0.000 0.809 327 L CB 1.079 43.213 42.059 0.126 0.000 1.179 327 L HN 0.499 nan 8.230 nan 0.000 0.429 328 L N 5.153 126.535 121.223 0.265 0.000 2.367 328 L HA 0.303 4.642 4.340 -0.001 0.000 0.275 328 L C -0.390 176.535 176.870 0.092 0.000 1.129 328 L CA -0.024 54.936 54.840 0.200 0.000 0.839 328 L CB 0.477 42.751 42.059 0.359 0.000 1.133 328 L HN 0.689 nan 8.230 nan 0.000 0.453 329 K N 3.694 124.096 120.400 0.003 0.000 2.400 329 K HA 0.310 4.629 4.320 -0.001 0.000 0.246 329 K C -0.768 175.777 176.600 -0.092 0.000 0.995 329 K CA -0.865 55.403 56.287 -0.032 0.000 0.840 329 K CB 1.518 33.995 32.500 -0.038 0.000 1.293 329 K HN 0.616 nan 8.250 nan 0.000 0.445 330 D N 0.232 120.577 120.400 -0.090 0.000 2.800 330 D HA -0.188 4.452 4.640 -0.001 0.000 0.232 330 D C 0.743 176.916 176.300 -0.211 0.000 1.137 330 D CA 0.996 54.919 54.000 -0.129 0.000 0.718 330 D CB -1.291 39.429 40.800 -0.133 0.000 1.084 330 D HN 0.747 nan 8.370 nan 0.000 0.432 331 A N 0.032 122.737 122.820 -0.192 0.000 1.908 331 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 331 A C 2.265 179.650 177.584 -0.332 0.000 1.181 331 A CA 2.054 53.900 52.037 -0.318 0.000 0.627 331 A CB -0.119 18.825 19.000 -0.094 0.000 0.818 331 A HN 0.292 nan 8.150 nan 0.000 0.445 332 E N -0.276 119.822 120.200 -0.170 0.000 2.072 332 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 332 E C 2.068 178.585 176.600 -0.138 0.000 0.985 332 E CA 1.169 57.499 56.400 -0.117 0.000 0.801 332 E CB -0.397 29.266 29.700 -0.062 0.000 0.750 332 E HN 0.721 nan 8.360 nan 0.000 0.452 333 E N 0.175 120.282 120.200 -0.154 0.000 2.107 333 E HA 0.007 4.357 4.350 -0.001 0.000 0.191 333 E C 2.331 178.821 176.600 -0.184 0.000 0.982 333 E CA 0.571 56.890 56.400 -0.135 0.000 0.809 333 E CB -0.273 29.360 29.700 -0.113 0.000 0.756 333 E HN 0.356 nan 8.360 nan 0.000 0.459 334 L N 0.557 121.585 121.223 -0.326 0.000 2.083 334 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 334 L C 2.524 179.189 176.870 -0.341 0.000 1.083 334 L CA 1.019 55.601 54.840 -0.429 0.000 0.752 334 L CB -0.522 41.098 42.059 -0.731 0.000 0.899 334 L HN 0.055 nan 8.230 nan 0.000 0.433 335 A N 0.256 122.844 122.820 -0.386 0.000 1.917 335 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 335 A C 2.313 179.947 177.584 0.084 0.000 1.182 335 A CA 1.959 54.039 52.037 0.073 0.000 0.633 335 A CB -0.406 18.643 19.000 0.081 0.000 0.819 335 A HN 0.358 nan 8.150 nan 0.000 0.448 336 K N -0.602 119.796 120.400 -0.003 0.000 2.097 336 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 336 K C 1.707 178.323 176.600 0.027 0.000 1.049 336 K CA 1.366 57.658 56.287 0.009 0.000 0.933 336 K CB -0.333 32.156 32.500 -0.018 0.000 0.717 336 K HN 0.498 nan 8.250 nan 0.000 0.442 337 L N 0.706 121.937 121.223 0.014 0.000 2.395 337 L HA -0.048 4.292 4.340 -0.001 0.000 0.218 337 L C 0.314 177.230 176.870 0.077 0.000 1.130 337 L CA 0.513 55.367 54.840 0.024 0.000 0.826 337 L CB -0.021 42.029 42.059 -0.016 0.000 0.941 337 L HN 0.162 nan 8.230 nan 0.000 0.451 338 N N -0.366 118.423 118.700 0.148 0.000 2.711 338 N HA 0.157 4.896 4.740 -0.001 0.000 0.263 338 N C -2.071 173.620 175.510 0.302 0.000 1.667 338 N CA -0.694 52.496 53.050 0.233 0.000 0.785 338 N CB 1.100 39.761 38.487 0.291 0.000 1.231 338 N HN -0.055 nan 8.380 nan 0.000 0.503 339 P HA -0.090 nan 4.420 nan 0.000 0.222 339 P C 0.782 178.111 177.300 0.048 0.000 1.147 339 P CA 1.078 64.252 63.100 0.123 0.000 0.790 339 P CB 0.195 31.928 31.700 0.055 0.000 0.780 340 Y N -2.189 118.175 120.300 0.107 0.000 2.523 340 Y HA 0.186 4.735 4.550 -0.001 0.000 0.279 340 Y C 1.298 177.234 175.900 0.060 0.000 1.139 340 Y CA -0.297 57.846 58.100 0.071 0.000 1.296 340 Y CB -0.524 37.971 38.460 0.057 0.000 1.045 340 Y HN -0.163 nan 8.280 nan 0.000 0.538 341 F N 1.507 121.475 119.950 0.030 0.000 2.429 341 F HA 0.214 4.740 4.527 -0.001 0.000 0.348 341 F C 0.324 175.946 175.800 -0.297 0.000 1.109 341 F CA -0.819 57.051 58.000 -0.217 0.000 1.232 341 F CB 0.445 39.152 39.000 -0.488 0.000 1.157 341 F HN -0.162 nan 8.300 nan 0.000 0.564 342 N N 5.243 123.375 118.700 -0.945 0.000 2.500 342 N HA 0.117 4.857 4.740 -0.001 0.000 0.236 342 N C -0.819 174.385 175.510 -0.510 0.000 1.022 342 N CA -0.167 52.562 53.050 -0.534 0.000 0.935 342 N CB -0.211 38.035 38.487 -0.402 0.000 1.147 342 N HN 0.437 nan 8.380 nan 0.000 0.512 343 F N 1.532 121.516 119.950 0.058 0.000 2.873 343 F HA 0.127 4.653 4.527 -0.001 0.000 0.289 343 F C 1.540 177.463 175.800 0.206 0.000 1.206 343 F CA -0.517 57.617 58.000 0.223 0.000 1.401 343 F CB 0.144 39.252 39.000 0.179 0.000 0.996 343 F HN 0.478 nan 8.300 nan 0.000 0.511 344 D N 0.276 120.816 120.400 0.233 0.000 2.178 344 D HA -0.151 4.489 4.640 -0.001 0.000 0.202 344 D C 0.778 177.158 176.300 0.133 0.000 0.974 344 D CA 0.931 55.012 54.000 0.136 0.000 0.841 344 D CB -0.075 40.746 40.800 0.036 0.000 0.953 344 D HN 0.412 nan 8.370 nan 0.000 0.478 345 K N -0.571 119.923 120.400 0.158 0.000 2.354 345 K HA 0.424 4.744 4.320 -0.001 0.000 0.238 345 K C 0.580 177.224 176.600 0.073 0.000 1.068 345 K CA -0.786 55.496 56.287 -0.008 0.000 0.925 345 K CB 1.748 34.120 32.500 -0.212 0.000 1.286 345 K HN -0.153 nan 8.250 nan 0.000 0.500 346 E N -0.386 119.798 120.200 -0.026 0.000 2.372 346 E HA 0.239 4.588 4.350 -0.001 0.000 0.201 346 E C -0.244 176.415 176.600 0.099 0.000 0.938 346 E CA -0.106 56.352 56.400 0.096 0.000 0.944 346 E CB 0.508 30.244 29.700 0.061 0.000 0.937 346 E HN 0.463 nan 8.360 nan 0.000 0.495 347 I N 1.501 122.013 120.570 -0.096 0.000 2.406 347 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 347 I C -1.311 174.690 176.117 -0.193 0.000 0.999 347 I CA -0.795 60.496 61.300 -0.014 0.000 1.124 347 I CB 1.195 39.187 38.000 -0.014 0.000 1.289 347 I HN -0.031 nan 8.210 nan 0.000 0.441 348 Y N 4.539 124.965 120.300 0.209 0.000 2.462 348 Y HA 0.430 4.979 4.550 -0.001 0.000 0.346 348 Y C -0.049 176.017 175.900 0.278 0.000 0.976 348 Y CA -1.029 57.214 58.100 0.238 0.000 1.044 348 Y CB 1.666 40.300 38.460 0.290 0.000 1.230 348 Y HN 0.344 nan 8.280 nan 0.000 0.455 349 K N 0.927 121.538 120.400 0.351 0.000 2.237 349 K HA 0.180 4.500 4.320 -0.001 0.000 0.270 349 K C 1.180 178.009 176.600 0.382 0.000 1.015 349 K CA 0.376 56.840 56.287 0.295 0.000 0.949 349 K CB 0.896 33.501 32.500 0.174 0.000 0.976 349 K HN 1.017 nan 8.250 nan 0.000 0.472 350 G N 2.578 111.629 108.800 0.419 0.000 2.624 350 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.221 350 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.221 350 G C 1.248 176.249 174.900 0.168 0.000 1.169 350 G CA 1.043 46.330 45.100 0.311 0.000 0.771 350 G HN 0.548 nan 8.290 nan 0.000 0.598 351 L N 0.882 122.188 121.223 0.139 0.000 2.127 351 L HA -0.015 4.324 4.340 -0.001 0.000 0.211 351 L C 2.680 179.625 176.870 0.126 0.000 1.089 351 L CA 2.102 57.002 54.840 0.100 0.000 0.757 351 L CB -0.495 41.612 42.059 0.080 0.000 0.899 351 L HN 0.452 nan 8.230 nan 0.000 0.434 352 E N -0.826 119.490 120.200 0.193 0.000 2.204 352 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 352 E C 1.826 178.551 176.600 0.208 0.000 0.989 352 E CA 0.930 57.487 56.400 0.261 0.000 0.824 352 E CB -0.147 29.794 29.700 0.403 0.000 0.756 352 E HN 0.509 nan 8.360 nan 0.000 0.477 353 L N 1.563 122.843 121.223 0.095 0.000 2.611 353 L HA 0.073 4.413 4.340 -0.001 0.000 0.229 353 L C 0.685 177.497 176.870 -0.098 0.000 1.137 353 L CA -0.247 54.523 54.840 -0.116 0.000 0.901 353 L CB -0.257 41.795 42.059 -0.012 0.000 1.098 353 L HN 0.014 nan 8.230 nan 0.000 0.456 354 K N 0.342 120.729 120.400 -0.021 0.000 2.448 354 K HA 0.269 4.589 4.320 -0.001 0.000 0.278 354 K C 1.067 177.639 176.600 -0.046 0.000 1.009 354 K CA 0.499 56.775 56.287 -0.018 0.000 0.995 354 K CB 0.419 32.921 32.500 0.004 0.000 0.917 354 K HN 0.098 nan 8.250 nan 0.000 0.481 355 G N 2.075 110.852 108.800 -0.038 0.000 2.212 355 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.266 355 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.266 355 G C 0.113 174.978 174.900 -0.058 0.000 0.978 355 G CA 0.306 45.383 45.100 -0.039 0.000 0.632 355 G HN 0.522 nan 8.290 nan 0.000 0.537 356 L N 0.824 121.985 121.223 -0.102 0.000 2.452 356 L HA 0.330 4.669 4.340 -0.001 0.000 0.267 356 L C 0.511 177.337 176.870 -0.073 0.000 1.188 356 L CA -0.715 54.051 54.840 -0.124 0.000 0.821 356 L CB 0.288 42.196 42.059 -0.252 0.000 1.102 356 L HN 0.111 nan 8.230 nan 0.000 0.470 357 N N 0.973 119.641 118.700 -0.052 0.000 2.492 357 N HA 0.274 5.013 4.740 -0.001 0.000 0.289 357 N C 0.790 176.260 175.510 -0.066 0.000 1.133 357 N CA 0.435 53.458 53.050 -0.045 0.000 0.961 357 N CB 1.630 40.103 38.487 -0.023 0.000 1.186 357 N HN 0.859 nan 8.380 nan 0.000 0.493 358 G N 0.295 109.053 108.800 -0.071 0.000 2.153 358 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 358 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 358 G C -0.074 174.748 174.900 -0.129 0.000 0.994 358 G CA -0.005 45.042 45.100 -0.089 0.000 0.698 358 G HN 0.442 nan 8.290 nan 0.000 0.521 359 L N -0.129 120.997 121.223 -0.162 0.000 2.397 359 L HA 0.473 4.812 4.340 -0.001 0.000 0.271 359 L C 0.648 177.377 176.870 -0.235 0.000 1.148 359 L CA -0.560 54.098 54.840 -0.303 0.000 0.825 359 L CB 1.137 42.911 42.059 -0.475 0.000 1.117 359 L HN 0.352 nan 8.230 nan 0.000 0.456 360 H N 2.904 121.714 119.070 -0.434 0.000 2.860 360 H HA 0.372 4.927 4.556 -0.001 0.000 0.312 360 H C -1.312 173.795 175.328 -0.369 0.000 0.995 360 H CA -0.815 55.068 56.048 -0.275 0.000 1.311 360 H CB 0.849 30.516 29.762 -0.158 0.000 1.478 360 H HN 0.361 nan 8.280 nan 0.000 0.508 361 F N 5.477 125.506 119.950 0.131 0.000 2.411 361 F HA 0.367 4.894 4.527 -0.001 0.000 0.355 361 F C 0.473 176.319 175.800 0.076 0.000 1.117 361 F CA -0.414 57.580 58.000 -0.010 0.000 1.139 361 F CB 0.827 39.755 39.000 -0.120 0.000 1.120 361 F HN 0.534 nan 8.300 nan 0.000 0.493 362 R N 1.742 122.336 120.500 0.157 0.000 2.764 362 R HA 0.563 4.903 4.340 -0.001 0.000 0.270 362 R C -1.735 174.632 176.300 0.111 0.000 1.014 362 R CA -1.271 54.868 56.100 0.065 0.000 0.904 362 R CB 1.734 31.921 30.300 -0.189 0.000 1.236 362 R HN 0.568 nan 8.270 nan 0.000 0.466 363 Q N 1.022 120.868 119.800 0.076 0.000 2.282 363 Q HA 0.149 4.489 4.340 -0.001 0.000 0.260 363 Q C -1.096 174.920 176.000 0.027 0.000 0.964 363 Q CA -0.711 55.130 55.803 0.063 0.000 0.880 363 Q CB 1.711 30.483 28.738 0.056 0.000 1.286 363 Q HN 0.557 nan 8.270 nan 0.000 0.445 364 D N 1.794 122.208 120.400 0.023 0.000 2.338 364 D HA -0.009 4.631 4.640 -0.001 0.000 0.255 364 D C 0.429 176.734 176.300 0.009 0.000 1.237 364 D CA 0.180 54.185 54.000 0.009 0.000 0.883 364 D CB 1.063 41.868 40.800 0.009 0.000 1.087 364 D HN 0.690 nan 8.370 nan 0.000 0.485 365 S N 3.612 119.316 115.700 0.006 0.000 2.522 365 S HA -0.082 4.387 4.470 -0.001 0.000 0.227 365 S C 1.750 176.353 174.600 0.005 0.000 0.986 365 S CA -0.044 58.161 58.200 0.007 0.000 0.929 365 S CB 0.160 63.365 63.200 0.008 0.000 0.769 365 S HN 0.483 nan 8.310 nan 0.000 0.529 366 I N 2.838 123.410 120.570 0.003 0.000 2.429 366 I HA 0.034 4.203 4.170 -0.001 0.000 0.247 366 I C 2.719 178.837 176.117 0.002 0.000 1.099 366 I CA 1.245 62.547 61.300 0.002 0.000 1.422 366 I CB -1.535 36.466 38.000 0.001 0.000 1.112 366 I HN 0.554 nan 8.210 nan 0.000 0.430 367 S N 0.029 115.730 115.700 0.003 0.000 2.503 367 S HA 0.210 4.679 4.470 -0.001 0.000 0.217 367 S C 1.791 176.392 174.600 0.002 0.000 0.999 367 S CA 0.582 58.783 58.200 0.003 0.000 0.914 367 S CB 0.166 63.368 63.200 0.004 0.000 0.782 367 S HN 0.561 nan 8.310 nan 0.000 0.520 368 G N 1.126 109.929 108.800 0.004 0.000 2.184 368 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.264 368 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.264 368 G C 0.445 175.347 174.900 0.003 0.000 0.975 368 G CA 0.235 45.337 45.100 0.003 0.000 0.642 368 G HN 1.228 nan 8.290 nan 0.000 0.536 372 V N 4.757 124.718 119.914 0.078 0.000 2.384 372 V HA 0.955 5.075 4.120 -0.001 0.000 0.287 372 V C -0.070 175.884 176.094 -0.233 0.000 1.020 372 V CA 0.154 62.270 62.300 -0.305 0.000 0.850 372 V CB 1.323 32.847 31.823 -0.499 0.000 0.987 372 V HN 1.060 nan 8.190 nan 0.000 0.436 373 A N 5.600 128.248 122.820 -0.288 0.000 2.504 373 A HA 0.880 5.199 4.320 -0.001 0.000 0.285 373 A C -1.118 176.360 177.584 -0.177 0.000 1.261 373 A CA -0.882 51.038 52.037 -0.195 0.000 0.741 373 A CB 1.343 20.240 19.000 -0.172 0.000 1.327 373 A HN 1.151 nan 8.150 nan 0.000 0.441 374 L N 0.932 122.081 121.223 -0.123 0.000 2.331 374 L HA 0.378 4.718 4.340 -0.001 0.000 0.278 374 L C 0.163 177.030 176.870 -0.006 0.000 1.106 374 L CA -0.221 54.562 54.840 -0.095 0.000 0.824 374 L CB 0.447 42.447 42.059 -0.098 0.000 1.142 374 L HN 0.687 nan 8.230 nan 0.000 0.443 375 N N 3.991 122.675 118.700 -0.028 0.000 2.406 375 N HA 0.005 4.745 4.740 -0.001 0.000 0.265 375 N C 0.607 176.094 175.510 -0.039 0.000 1.203 375 N CA 0.061 53.087 53.050 -0.040 0.000 0.945 375 N CB 0.558 38.978 38.487 -0.113 0.000 1.165 375 N HN 0.495 nan 8.380 nan 0.000 0.485 376 K N 3.302 123.696 120.400 -0.010 0.000 2.074 376 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 376 K C 1.139 177.719 176.600 -0.033 0.000 1.048 376 K CA 1.299 57.575 56.287 -0.019 0.000 0.926 376 K CB -0.126 32.371 32.500 -0.004 0.000 0.713 376 K HN 0.532 nan 8.250 nan 0.000 0.444 377 K N 0.775 121.149 120.400 -0.043 0.000 2.281 377 K HA -0.045 4.275 4.320 -0.001 0.000 0.203 377 K C 1.961 178.534 176.600 -0.045 0.000 1.046 377 K CA 1.164 57.425 56.287 -0.044 0.000 0.938 377 K CB -0.594 31.875 32.500 -0.052 0.000 0.737 377 K HN 0.208 nan 8.250 nan 0.000 0.458 378 A N 0.855 123.644 122.820 -0.051 0.000 2.016 378 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 378 A C 2.421 179.981 177.584 -0.041 0.000 1.162 378 A CA 0.782 52.790 52.037 -0.049 0.000 0.662 378 A CB -0.376 18.588 19.000 -0.060 0.000 0.812 378 A HN 0.044 nan 8.150 nan 0.000 0.450 379 V N 0.318 120.208 119.914 -0.041 0.000 2.261 379 V HA -0.078 4.041 4.120 -0.001 0.000 0.246 379 V C 2.114 178.192 176.094 -0.027 0.000 1.047 379 V CA 2.147 64.426 62.300 -0.035 0.000 1.015 379 V CB -1.179 30.622 31.823 -0.036 0.000 0.642 379 V HN 0.766 nan 8.190 nan 0.000 0.446 380 K N 0.000 120.384 120.400 -0.026 0.000 2.780 380 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 380 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 380 K CB 0.000 nan 32.500 nan 0.000 1.064 380 K HN 0.000 nan 8.250 nan 0.000 0.543