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 1ylo_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXDLSLLKAL SEADAIASSE QEVRQILLEE AARLQKEVRF DGLGSVLIRL DATA SEQUENCE NESTGPKVXI CAHXDEVGFX VRSISREGAI DVLPVGNVRX AARQLQPVRI DATA SEQUENCE TTREECKIPG LLDGDRQGND VSAXRVDIGA RTYDEVXQAG IRPGDRVTFD DATA SEQUENCE TTFQVLPHQR VXGKAFDDRL SCYLLVTLLR ELHDAELPAE VWLVASSSEE DATA SEQUENCE VGLRGGQTAT RAVSPDVAIV LDTACWAKNF DYGAANHRQI GNGPXLVLSD DATA SEQUENCE KSLIAPPKLT AWIETVAAEI GVPLQADXFS NGGTDGGAVH LTGTGVPTLV DATA SEQUENCE XGPATRHGHC AASIADCRDI LQXEQLLSAL IQRLTRETVV QLTDFR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.631 177.584 0.079 0.000 1.274 0 A CA 0.000 52.066 52.037 0.048 0.000 0.836 0 A CB 0.000 19.023 19.000 0.039 0.000 0.831 3 L N 1.243 122.516 121.223 0.083 0.000 2.201 3 L HA -0.080 4.260 4.340 0.000 0.000 0.212 3 L C 2.486 179.309 176.870 -0.078 0.000 1.105 3 L CA 1.430 56.284 54.840 0.024 0.000 0.775 3 L CB -0.371 41.767 42.059 0.131 0.000 0.913 3 L HN 0.372 nan 8.230 nan 0.000 0.440 4 S N 0.319 116.008 115.700 -0.017 0.000 2.383 4 S HA -0.181 4.289 4.470 0.000 0.000 0.227 4 S C 1.935 176.496 174.600 -0.065 0.000 1.026 4 S CA 0.889 59.065 58.200 -0.041 0.000 0.981 4 S CB -0.529 62.668 63.200 -0.005 0.000 0.818 4 S HN 0.323 nan 8.310 nan 0.000 0.472 5 L N 0.773 121.988 121.223 -0.014 0.000 2.056 5 L HA 0.194 4.534 4.340 0.000 0.000 0.207 5 L C 2.255 179.132 176.870 0.011 0.000 1.078 5 L CA 1.474 56.320 54.840 0.011 0.000 0.749 5 L CB -0.858 41.216 42.059 0.024 0.000 0.901 5 L HN 0.388 nan 8.230 nan 0.000 0.433 6 L N -0.080 121.129 121.223 -0.024 0.000 2.093 6 L HA -0.180 4.160 4.340 0.000 0.000 0.208 6 L C 2.556 179.074 176.870 -0.586 0.000 1.085 6 L CA 1.948 56.636 54.840 -0.253 0.000 0.755 6 L CB -0.907 40.857 42.059 -0.492 0.000 0.904 6 L HN 0.417 nan 8.230 nan 0.000 0.435 7 K N -0.596 119.297 120.400 -0.845 0.000 2.032 7 K HA -0.213 4.107 4.320 0.000 0.000 0.209 7 K C 1.994 178.462 176.600 -0.220 0.000 1.048 7 K CA 1.585 57.443 56.287 -0.715 0.000 0.927 7 K CB -0.280 31.990 32.500 -0.383 0.000 0.712 7 K HN 0.420 nan 8.250 nan 0.000 0.441 8 A N 1.259 124.000 122.820 -0.132 0.000 1.908 8 A HA -0.149 4.171 4.320 0.000 0.000 0.218 8 A C 2.167 179.747 177.584 -0.007 0.000 1.181 8 A CA 1.490 53.504 52.037 -0.040 0.000 0.627 8 A CB -0.617 18.367 19.000 -0.025 0.000 0.818 8 A HN 0.344 nan 8.150 nan 0.000 0.445 9 L N -0.971 120.247 121.223 -0.009 0.000 2.027 9 L HA -0.131 4.209 4.340 0.000 0.000 0.206 9 L C 2.948 179.864 176.870 0.077 0.000 1.074 9 L CA 1.471 56.333 54.840 0.037 0.000 0.745 9 L CB -0.445 41.647 42.059 0.055 0.000 0.898 9 L HN 0.504 nan 8.230 nan 0.000 0.433 10 S N -0.136 115.620 115.700 0.093 0.000 2.368 10 S HA -0.214 4.256 4.470 0.000 0.000 0.225 10 S C 1.784 176.487 174.600 0.172 0.000 1.030 10 S CA 1.563 59.895 58.200 0.220 0.000 0.999 10 S CB -0.131 63.316 63.200 0.412 0.000 0.844 10 S HN 0.451 nan 8.310 nan 0.000 0.459 11 E N 0.827 121.102 120.200 0.124 0.000 2.371 11 E HA 0.228 4.578 4.350 0.000 0.000 0.194 11 E C 0.729 177.381 176.600 0.086 0.000 1.012 11 E CA 0.215 56.682 56.400 0.112 0.000 0.860 11 E CB -0.019 29.741 29.700 0.100 0.000 0.811 11 E HN 0.602 nan 8.360 nan 0.000 0.502 12 A N 1.970 124.835 122.820 0.074 0.000 2.498 12 A HA 0.006 4.326 4.320 0.000 0.000 0.239 12 A C -0.345 177.281 177.584 0.070 0.000 1.068 12 A CA 0.057 52.131 52.037 0.062 0.000 0.766 12 A CB 0.270 19.302 19.000 0.054 0.000 1.003 12 A HN -0.043 nan 8.150 nan 0.000 0.497 13 D N 1.404 121.839 120.400 0.057 0.000 2.427 13 D HA 0.534 5.175 4.640 0.000 0.000 0.226 13 D C -0.437 175.889 176.300 0.044 0.000 1.076 13 D CA 0.575 54.607 54.000 0.053 0.000 0.849 13 D CB 1.395 42.221 40.800 0.044 0.000 1.052 13 D HN 0.677 nan 8.370 nan 0.000 0.515 14 A N 3.084 125.933 122.820 0.048 0.000 2.414 14 A HA 0.627 4.947 4.320 0.000 0.000 0.286 14 A C -0.290 177.319 177.584 0.041 0.000 1.073 14 A CA -0.778 51.285 52.037 0.044 0.000 0.727 14 A CB 0.603 19.636 19.000 0.055 0.000 1.215 14 A HN 0.563 nan 8.150 nan 0.000 0.430 15 I N -0.528 120.056 120.570 0.024 0.000 3.133 15 I HA 0.917 5.087 4.170 0.000 0.000 0.311 15 I C 0.544 176.670 176.117 0.015 0.000 1.072 15 I CA -1.402 59.904 61.300 0.010 0.000 1.015 15 I CB 1.894 39.882 38.000 -0.020 0.000 1.233 15 I HN 0.704 nan 8.210 nan 0.000 0.473 16 A N 2.053 124.876 122.820 0.005 0.000 2.580 16 A HA 0.297 4.617 4.320 0.000 0.000 0.244 16 A C 1.090 178.678 177.584 0.007 0.000 1.045 16 A CA 0.943 52.985 52.037 0.007 0.000 0.761 16 A CB -0.620 18.375 19.000 -0.007 0.000 0.962 16 A HN 1.157 nan 8.150 nan 0.000 0.512 17 S N -0.342 115.366 115.700 0.013 0.000 2.524 17 S HA -0.193 4.277 4.470 0.000 0.000 0.254 17 S C 0.460 175.064 174.600 0.006 0.000 1.258 17 S CA 1.640 59.845 58.200 0.008 0.000 1.448 17 S CB -1.939 61.262 63.200 0.002 0.000 1.806 17 S HN 2.324 nan 8.310 nan 0.000 0.630 18 S N 0.041 115.747 115.700 0.011 0.000 2.389 18 S HA 0.677 5.147 4.470 0.000 0.000 0.201 18 S C -0.514 174.098 174.600 0.021 0.000 1.422 18 S CA -0.779 57.427 58.200 0.010 0.000 1.216 18 S CB 1.473 64.676 63.200 0.005 0.000 1.130 18 S HN 0.287 nan 8.310 nan 0.000 0.465 19 E N 1.593 121.809 120.200 0.027 0.000 2.603 19 E HA 0.015 4.365 4.350 0.000 0.000 0.211 19 E C 1.993 178.617 176.600 0.041 0.000 0.995 19 E CA -0.188 56.237 56.400 0.042 0.000 0.990 19 E CB 0.369 30.103 29.700 0.057 0.000 1.036 19 E HN 0.758 nan 8.360 nan 0.000 0.475 20 Q N 1.049 120.864 119.800 0.025 0.000 2.133 20 Q HA -0.299 4.041 4.340 0.000 0.000 0.208 20 Q C 1.183 177.201 176.000 0.031 0.000 0.991 20 Q CA 1.674 57.490 55.803 0.022 0.000 0.867 20 Q CB -0.327 28.414 28.738 0.006 0.000 0.911 20 Q HN 0.393 nan 8.270 nan 0.000 0.417 21 E N 0.295 120.513 120.200 0.031 0.000 2.110 21 E HA -0.109 4.241 4.350 0.000 0.000 0.193 21 E C 2.166 178.790 176.600 0.039 0.000 0.988 21 E CA 1.426 57.846 56.400 0.033 0.000 0.804 21 E CB 0.135 29.855 29.700 0.033 0.000 0.745 21 E HN 0.245 nan 8.360 nan 0.000 0.458 22 V N 0.598 120.540 119.914 0.047 0.000 2.446 22 V HA -0.144 3.976 4.120 0.000 0.000 0.244 22 V C 2.317 178.446 176.094 0.058 0.000 1.039 22 V CA 1.355 63.686 62.300 0.051 0.000 1.045 22 V CB -0.359 31.500 31.823 0.059 0.000 0.681 22 V HN 0.144 nan 8.190 nan 0.000 0.459 23 R N 0.842 121.384 120.500 0.070 0.000 2.096 23 R HA -0.284 4.056 4.340 0.000 0.000 0.240 23 R C 2.485 178.836 176.300 0.086 0.000 1.139 23 R CA 2.400 58.558 56.100 0.097 0.000 0.952 23 R CB -0.341 30.027 30.300 0.113 0.000 0.854 23 R HN 0.784 nan 8.270 nan 0.000 0.436 24 Q N 0.053 119.890 119.800 0.061 0.000 2.124 24 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 24 Q C 2.034 178.055 176.000 0.036 0.000 0.977 24 Q CA 1.883 57.716 55.803 0.049 0.000 0.850 24 Q CB -0.395 28.363 28.738 0.034 0.000 0.901 24 Q HN 0.467 nan 8.270 nan 0.000 0.429 25 I N 0.396 120.983 120.570 0.029 0.000 2.127 25 I HA -0.284 3.886 4.170 0.000 0.000 0.241 25 I C 2.047 178.168 176.117 0.007 0.000 1.075 25 I CA 0.837 62.145 61.300 0.013 0.000 1.334 25 I CB -0.294 37.714 38.000 0.012 0.000 1.040 25 I HN 0.238 nan 8.210 nan 0.000 0.405 26 L N -0.273 120.962 121.223 0.020 0.000 2.012 26 L HA -0.226 4.114 4.340 0.000 0.000 0.210 26 L C 2.340 179.217 176.870 0.010 0.000 1.073 26 L CA 1.769 56.617 54.840 0.013 0.000 0.748 26 L CB -1.176 40.903 42.059 0.034 0.000 0.891 26 L HN 0.180 nan 8.230 nan 0.000 0.431 27 L N -0.603 120.644 121.223 0.040 0.000 2.046 27 L HA -0.199 4.141 4.340 0.000 0.000 0.208 27 L C 2.534 179.413 176.870 0.014 0.000 1.077 27 L CA 1.461 56.328 54.840 0.044 0.000 0.747 27 L CB -0.941 41.176 42.059 0.097 0.000 0.896 27 L HN 0.345 nan 8.230 nan 0.000 0.432 28 E N -0.944 119.261 120.200 0.009 0.000 2.077 28 E HA -0.207 4.143 4.350 0.000 0.000 0.193 28 E C 2.090 178.671 176.600 -0.031 0.000 0.989 28 E CA 1.095 57.490 56.400 -0.008 0.000 0.800 28 E CB 0.056 29.751 29.700 -0.007 0.000 0.746 28 E HN 0.429 nan 8.360 nan 0.000 0.452 29 E N 0.203 120.379 120.200 -0.040 0.000 2.051 29 E HA -0.174 4.176 4.350 0.000 0.000 0.192 29 E C 2.093 178.646 176.600 -0.078 0.000 0.991 29 E CA 1.067 57.427 56.400 -0.067 0.000 0.799 29 E CB -0.255 29.401 29.700 -0.074 0.000 0.748 29 E HN 0.254 nan 8.360 nan 0.000 0.449 30 A N 1.521 124.304 122.820 -0.062 0.000 1.933 30 A HA -0.060 4.260 4.320 0.000 0.000 0.218 30 A C 2.412 179.957 177.584 -0.064 0.000 1.175 30 A CA 1.949 53.944 52.037 -0.070 0.000 0.628 30 A CB -0.492 18.468 19.000 -0.066 0.000 0.814 30 A HN 0.264 nan 8.150 nan 0.000 0.444 31 A N -0.435 122.358 122.820 -0.045 0.000 1.873 31 A HA -0.133 4.187 4.320 0.000 0.000 0.215 31 A C 2.213 179.768 177.584 -0.048 0.000 1.186 31 A CA 1.621 53.637 52.037 -0.035 0.000 0.616 31 A CB -0.486 18.505 19.000 -0.016 0.000 0.823 31 A HN 0.500 nan 8.150 nan 0.000 0.442 32 R N -0.712 119.752 120.500 -0.060 0.000 2.139 32 R HA -0.044 4.296 4.340 0.000 0.000 0.243 32 R C 0.960 177.196 176.300 -0.108 0.000 1.145 32 R CA 1.361 57.416 56.100 -0.077 0.000 0.976 32 R CB -0.278 29.971 30.300 -0.086 0.000 0.866 32 R HN 0.525 nan 8.270 nan 0.000 0.449 33 L N 0.523 121.668 121.223 -0.130 0.000 2.741 33 L HA 0.169 4.509 4.340 0.000 0.000 0.237 33 L C -0.085 176.738 176.870 -0.078 0.000 1.178 33 L CA -0.083 54.656 54.840 -0.167 0.000 0.973 33 L CB 0.249 42.149 42.059 -0.266 0.000 1.255 33 L HN 0.206 nan 8.230 nan 0.000 0.498 34 Q N 0.195 119.960 119.800 -0.059 0.000 2.435 34 Q HA -0.223 4.117 4.340 0.000 0.000 0.312 34 Q C -0.190 175.782 176.000 -0.046 0.000 1.333 34 Q CA 0.708 56.487 55.803 -0.039 0.000 0.883 34 Q CB -1.116 27.608 28.738 -0.023 0.000 1.170 34 Q HN 0.231 nan 8.270 nan 0.000 0.443 35 K N 2.148 122.510 120.400 -0.063 0.000 2.185 35 K HA 0.127 4.447 4.320 0.000 0.000 0.269 35 K C -0.091 176.454 176.600 -0.092 0.000 0.987 35 K CA -0.573 55.663 56.287 -0.085 0.000 0.865 35 K CB 0.825 33.266 32.500 -0.099 0.000 1.090 35 K HN 0.122 nan 8.250 nan 0.000 0.450 36 E N 2.895 123.029 120.200 -0.110 0.000 2.417 36 E HA 0.029 4.379 4.350 0.000 0.000 0.261 36 E C -0.661 175.860 176.600 -0.131 0.000 1.000 36 E CA -0.125 56.214 56.400 -0.103 0.000 0.919 36 E CB 0.338 29.977 29.700 -0.101 0.000 0.955 36 E HN 0.076 nan 8.360 nan 0.000 0.455 37 V N 4.510 124.346 119.914 -0.129 0.000 2.459 37 V HA 0.437 4.557 4.120 0.000 0.000 0.295 37 V C 0.384 176.295 176.094 -0.305 0.000 1.029 37 V CA -0.755 61.407 62.300 -0.231 0.000 0.874 37 V CB 1.373 33.021 31.823 -0.292 0.000 0.985 37 V HN 0.590 nan 8.190 nan 0.000 0.438 38 R N 2.926 123.241 120.500 -0.308 0.000 2.892 38 R HA 0.795 5.135 4.340 0.000 0.000 0.265 38 R C -1.574 174.406 176.300 -0.534 0.000 1.025 38 R CA -0.520 55.416 56.100 -0.274 0.000 0.982 38 R CB 2.161 32.489 30.300 0.047 0.000 1.185 38 R HN 0.556 nan 8.270 nan 0.000 0.484 39 F N -0.079 119.914 119.950 0.072 0.000 2.577 39 F HA 0.282 4.809 4.527 0.000 0.000 0.318 39 F C 0.194 176.012 175.800 0.031 0.000 1.065 39 F CA -1.014 57.017 58.000 0.052 0.000 0.929 39 F CB 1.437 40.461 39.000 0.040 0.000 1.237 39 F HN 0.547 nan 8.300 nan 0.000 0.468 40 D N 0.160 120.690 120.400 0.218 0.000 2.466 40 D HA 0.282 4.922 4.640 0.000 0.000 0.262 40 D C 1.316 177.684 176.300 0.114 0.000 1.177 40 D CA -0.544 53.528 54.000 0.119 0.000 1.035 40 D CB 0.485 41.326 40.800 0.068 0.000 1.105 40 D HN 0.598 nan 8.370 nan 0.000 0.551 41 G N -0.930 107.908 108.800 0.063 0.000 2.470 41 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 41 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 41 G C 1.195 176.114 174.900 0.031 0.000 1.121 41 G CA 0.374 45.498 45.100 0.039 0.000 0.766 41 G HN 0.326 nan 8.290 nan 0.000 0.553 42 L N -0.091 121.158 121.223 0.043 0.000 2.567 42 L HA 0.365 4.705 4.340 0.000 0.000 0.225 42 L C 2.029 178.925 176.870 0.043 0.000 1.119 42 L CA 0.921 55.782 54.840 0.036 0.000 0.871 42 L CB 0.231 42.313 42.059 0.038 0.000 1.036 42 L HN 0.360 nan 8.230 nan 0.000 0.459 43 G N -1.699 107.144 108.800 0.071 0.000 2.159 43 G HA2 -0.252 3.708 3.960 0.000 0.000 0.227 43 G HA3 -0.252 3.708 3.960 0.000 0.000 0.227 43 G C 0.465 175.491 174.900 0.209 0.000 0.986 43 G CA 0.209 45.361 45.100 0.087 0.000 0.651 43 G HN 0.242 nan 8.290 nan 0.000 0.523 44 S N -0.285 115.529 115.700 0.190 0.000 2.560 44 S HA 0.396 4.866 4.470 0.000 0.000 0.284 44 S C 0.706 175.448 174.600 0.237 0.000 1.327 44 S CA -0.002 58.306 58.200 0.180 0.000 1.055 44 S CB 1.900 65.173 63.200 0.121 0.000 0.868 44 S HN 0.714 nan 8.310 nan 0.000 0.506 45 V N 4.737 124.754 119.914 0.173 0.000 2.383 45 V HA 0.273 4.393 4.120 0.000 0.000 0.275 45 V C -0.566 175.548 176.094 0.034 0.000 1.036 45 V CA -0.616 61.728 62.300 0.073 0.000 0.889 45 V CB 0.759 32.635 31.823 0.088 0.000 0.985 45 V HN 0.527 nan 8.190 nan 0.000 0.459 46 L N 7.141 128.351 121.223 -0.022 0.000 2.318 46 L HA 0.562 4.902 4.340 0.000 0.000 0.277 46 L C -0.274 176.683 176.870 0.144 0.000 1.008 46 L CA -0.255 54.675 54.840 0.150 0.000 0.846 46 L CB 1.031 43.206 42.059 0.194 0.000 1.220 46 L HN 0.468 nan 8.230 nan 0.000 0.423 47 I N 3.232 123.860 120.570 0.096 0.000 2.330 47 I HA 0.387 4.557 4.170 0.000 0.000 0.289 47 I C 0.549 176.498 176.117 -0.279 0.000 1.001 47 I CA -0.563 60.684 61.300 -0.087 0.000 1.193 47 I CB 1.184 39.134 38.000 -0.083 0.000 1.345 47 I HN 0.488 nan 8.210 nan 0.000 0.461 48 R N 6.189 126.284 120.500 -0.674 0.000 2.296 48 R HA 0.221 4.561 4.340 0.000 0.000 0.323 48 R C 0.824 176.783 176.300 -0.568 0.000 1.067 48 R CA -0.203 55.195 56.100 -1.171 0.000 0.946 48 R CB 0.688 30.117 30.300 -1.451 0.000 0.991 48 R HN 0.798 nan 8.270 nan 0.000 0.448 49 L N 3.875 124.835 121.223 -0.438 0.000 2.056 49 L HA -0.100 4.240 4.340 0.000 0.000 0.207 49 L C 0.283 177.034 176.870 -0.198 0.000 1.078 49 L CA 1.784 56.487 54.840 -0.229 0.000 0.749 49 L CB -0.081 41.890 42.059 -0.146 0.000 0.901 49 L HN 0.830 nan 8.230 nan 0.000 0.433 50 N N -2.373 116.184 118.700 -0.238 0.000 3.039 50 N HA 0.235 4.975 4.740 0.000 0.000 0.257 50 N C -1.482 173.935 175.510 -0.156 0.000 1.497 50 N CA -0.931 52.024 53.050 -0.158 0.000 0.861 50 N CB 1.264 39.689 38.487 -0.103 0.000 1.479 50 N HN -0.139 nan 8.380 nan 0.000 0.547 51 E N 0.116 120.260 120.200 -0.092 0.000 2.158 51 E HA 0.529 4.879 4.350 0.000 0.000 0.271 51 E C -1.536 175.047 176.600 -0.029 0.000 0.911 51 E CA -0.761 55.606 56.400 -0.055 0.000 0.767 51 E CB 1.921 31.596 29.700 -0.041 0.000 1.120 51 E HN 0.453 nan 8.360 nan 0.000 0.405 52 S N 0.737 116.433 115.700 -0.006 0.000 2.550 52 S HA 0.232 4.702 4.470 0.000 0.000 0.270 52 S C 0.288 174.901 174.600 0.021 0.000 1.145 52 S CA -0.515 57.687 58.200 0.004 0.000 0.852 52 S CB 1.379 64.581 63.200 0.003 0.000 1.119 52 S HN 0.553 nan 8.310 nan 0.000 0.465 53 T N 0.728 115.290 114.554 0.015 0.000 3.107 53 T HA 0.345 4.695 4.350 0.000 0.000 0.249 53 T C 1.091 175.801 174.700 0.016 0.000 1.096 53 T CA 0.345 62.456 62.100 0.017 0.000 1.012 53 T CB -0.321 68.552 68.868 0.010 0.000 0.977 53 T HN 0.769 nan 8.240 nan 0.000 0.527 54 G N 2.719 111.529 108.800 0.015 0.000 2.611 54 G HA2 0.493 4.453 3.960 0.000 0.000 0.273 54 G HA3 0.493 4.453 3.960 0.000 0.000 0.273 54 G C -2.476 172.437 174.900 0.022 0.000 1.305 54 G CA -1.397 43.710 45.100 0.011 0.000 1.010 54 G HN 0.222 nan 8.290 nan 0.000 0.509 55 P HA 0.174 nan 4.420 nan 0.000 0.271 55 P C -0.645 176.685 177.300 0.050 0.000 1.218 55 P CA -0.078 63.032 63.100 0.016 0.000 0.780 55 P CB 0.787 32.480 31.700 -0.013 0.000 0.901 56 K N 1.388 121.827 120.400 0.065 0.000 2.312 56 K HA 0.346 4.666 4.320 0.000 0.000 0.287 56 K C -0.024 176.637 176.600 0.102 0.000 1.062 56 K CA -0.488 55.871 56.287 0.120 0.000 0.934 56 K CB 0.533 33.093 32.500 0.100 0.000 1.027 56 K HN 0.222 nan 8.250 nan 0.000 0.478 60 C N 5.975 125.330 119.300 0.091 0.000 2.345 60 C HA 0.953 5.413 4.460 0.000 0.000 0.323 60 C C 0.377 175.427 174.990 0.100 0.000 1.276 60 C CA 0.205 59.281 59.018 0.097 0.000 1.543 60 C CB 0.564 28.364 27.740 0.099 0.000 2.211 60 C HN 0.961 nan 8.230 nan 0.000 0.493 61 A N 3.957 126.834 122.820 0.096 0.000 2.386 61 A HA 0.877 5.197 4.320 0.000 0.000 0.308 61 A C -0.733 176.928 177.584 0.129 0.000 1.128 61 A CA -0.512 51.575 52.037 0.082 0.000 0.789 61 A CB 0.913 19.932 19.000 0.032 0.000 1.325 61 A HN 1.125 nan 8.150 nan 0.000 0.437 65 E N -0.591 119.676 120.200 0.111 0.000 2.281 65 E HA 0.590 4.940 4.350 0.000 0.000 0.262 65 E C 0.055 176.651 176.600 -0.008 0.000 0.933 65 E CA -1.175 55.281 56.400 0.093 0.000 0.809 65 E CB 2.255 32.015 29.700 0.100 0.000 1.242 65 E HN 0.447 nan 8.360 nan 0.000 0.418 66 V N -0.884 118.982 119.914 -0.080 0.000 2.715 66 V HA 0.697 4.817 4.120 0.000 0.000 0.299 66 V C 0.366 176.327 176.094 -0.220 0.000 1.054 66 V CA 0.802 62.977 62.300 -0.208 0.000 1.077 66 V CB 0.307 31.924 31.823 -0.344 0.000 0.972 66 V HN 0.939 nan 8.190 nan 0.000 0.484 67 G N 2.870 111.409 108.800 -0.435 0.000 2.604 67 G HA2 0.675 4.635 3.960 0.000 0.000 0.242 67 G HA3 0.675 4.635 3.960 0.000 0.000 0.242 67 G C -1.532 172.761 174.900 -1.012 0.000 1.208 67 G CA -0.653 44.058 45.100 -0.648 0.000 0.912 67 G HN 0.726 nan 8.290 nan 0.000 0.502 71 R N 1.851 122.361 120.500 0.017 0.000 2.142 71 R HA 0.492 4.833 4.340 0.000 0.000 0.204 71 R C 0.579 176.895 176.300 0.026 0.000 1.059 71 R CA 1.066 57.179 56.100 0.021 0.000 1.055 71 R CB 0.770 31.084 30.300 0.023 0.000 0.976 71 R HN 0.692 nan 8.270 nan 0.000 0.483 72 S N -0.717 115.000 115.700 0.027 0.000 2.552 72 S HA 0.494 4.964 4.470 0.000 0.000 0.272 72 S C -1.837 172.795 174.600 0.054 0.000 1.150 72 S CA -0.736 57.494 58.200 0.049 0.000 0.849 72 S CB 1.327 64.553 63.200 0.044 0.000 1.113 72 S HN 0.121 nan 8.310 nan 0.000 0.458 73 I N 3.222 123.858 120.570 0.110 0.000 2.418 73 I HA 0.409 4.579 4.170 0.000 0.000 0.287 73 I C 0.469 176.718 176.117 0.220 0.000 1.008 73 I CA -0.193 61.179 61.300 0.120 0.000 1.104 73 I CB 2.020 40.029 38.000 0.015 0.000 1.264 73 I HN 0.641 nan 8.210 nan 0.000 0.438 74 S N 5.664 121.445 115.700 0.136 0.000 2.645 74 S HA 0.333 4.803 4.470 0.000 0.000 0.266 74 S C 1.291 175.984 174.600 0.156 0.000 1.258 74 S CA -0.539 57.728 58.200 0.111 0.000 0.990 74 S CB 0.789 64.021 63.200 0.053 0.000 0.967 74 S HN 0.743 nan 8.310 nan 0.000 0.556 75 R N 0.211 120.759 120.500 0.081 0.000 2.193 75 R HA -0.019 4.321 4.340 0.000 0.000 0.229 75 R C 0.864 177.209 176.300 0.076 0.000 1.110 75 R CA 1.517 57.660 56.100 0.071 0.000 0.988 75 R CB -0.580 29.722 30.300 0.004 0.000 0.871 75 R HN 0.635 nan 8.270 nan 0.000 0.458 76 E N 0.225 120.458 120.200 0.056 0.000 2.489 76 E HA 0.126 4.477 4.350 0.000 0.000 0.193 76 E C 0.865 177.487 176.600 0.037 0.000 1.057 76 E CA 0.734 57.157 56.400 0.038 0.000 0.866 76 E CB 0.695 30.408 29.700 0.021 0.000 0.916 76 E HN 0.597 nan 8.360 nan 0.000 0.500 77 G N 0.152 108.986 108.800 0.056 0.000 2.136 77 G HA2 -0.285 3.675 3.960 0.000 0.000 0.242 77 G HA3 -0.285 3.675 3.960 0.000 0.000 0.242 77 G C 0.352 175.256 174.900 0.006 0.000 0.989 77 G CA -0.007 45.109 45.100 0.026 0.000 0.682 77 G HN 0.504 nan 8.290 nan 0.000 0.522 78 A N -0.091 122.738 122.820 0.014 0.000 2.401 78 A HA 0.690 5.010 4.320 0.000 0.000 0.259 78 A C 0.475 178.056 177.584 -0.004 0.000 1.103 78 A CA -0.003 52.033 52.037 -0.002 0.000 0.789 78 A CB 0.291 19.291 19.000 -0.000 0.000 1.035 78 A HN 0.814 nan 8.150 nan 0.000 0.491 79 I N 3.168 123.723 120.570 -0.025 0.000 2.347 79 I HA 0.132 4.302 4.170 0.000 0.000 0.283 79 I C -0.676 175.420 176.117 -0.035 0.000 1.058 79 I CA -0.599 60.684 61.300 -0.030 0.000 1.202 79 I CB 0.725 38.697 38.000 -0.047 0.000 1.386 79 I HN 0.520 nan 8.210 nan 0.000 0.475 80 D N 5.994 126.385 120.400 -0.015 0.000 2.458 80 D HA 0.208 4.848 4.640 0.000 0.000 0.243 80 D C 0.038 176.330 176.300 -0.015 0.000 1.146 80 D CA 0.359 54.350 54.000 -0.015 0.000 0.877 80 D CB 1.490 42.292 40.800 0.004 0.000 1.176 80 D HN 0.279 nan 8.370 nan 0.000 0.461 81 V N -0.263 119.638 119.914 -0.023 0.000 3.040 81 V HA 0.666 4.786 4.120 0.000 0.000 0.312 81 V C -0.582 175.546 176.094 0.058 0.000 1.115 81 V CA -1.035 61.270 62.300 0.010 0.000 0.998 81 V CB 1.946 33.753 31.823 -0.027 0.000 1.042 81 V HN 0.345 nan 8.190 nan 0.000 0.433 82 L N 3.060 124.344 121.223 0.101 0.000 2.342 82 L HA 0.662 5.002 4.340 0.000 0.000 0.271 82 L C -2.347 174.635 176.870 0.187 0.000 1.008 82 L CA -1.947 52.964 54.840 0.119 0.000 0.818 82 L CB 2.780 44.877 42.059 0.063 0.000 1.296 82 L HN 0.526 nan 8.230 nan 0.000 0.427 83 P HA 0.112 nan 4.420 nan 0.000 0.275 83 P C -0.959 176.285 177.300 -0.092 0.000 1.228 83 P CA -0.223 62.884 63.100 0.011 0.000 0.786 83 P CB 1.326 33.036 31.700 0.017 0.000 0.927 84 V N 2.704 122.484 119.914 -0.222 0.000 2.326 84 V HA 0.628 4.748 4.120 0.000 0.000 0.281 84 V C 0.726 176.703 176.094 -0.195 0.000 1.015 84 V CA 0.510 62.716 62.300 -0.157 0.000 0.823 84 V CB 0.234 31.978 31.823 -0.131 0.000 1.009 84 V HN 1.136 nan 8.190 nan 0.000 0.436 85 G N 5.081 113.797 108.800 -0.140 0.000 2.728 85 G HA2 -0.207 3.753 3.960 0.000 0.000 0.294 85 G HA3 -0.207 3.753 3.960 0.000 0.000 0.294 85 G C -0.390 174.423 174.900 -0.144 0.000 1.342 85 G CA -0.464 44.545 45.100 -0.153 0.000 0.866 85 G HN 0.730 nan 8.290 nan 0.000 0.534 86 N N 0.003 118.628 118.700 -0.125 0.000 2.868 86 N HA 0.419 5.159 4.740 0.000 0.000 0.252 86 N C 0.313 175.822 175.510 -0.002 0.000 1.130 86 N CA -0.236 52.804 53.050 -0.016 0.000 1.026 86 N CB 0.938 39.483 38.487 0.097 0.000 1.335 86 N HN 0.583 nan 8.380 nan 0.000 0.516 87 V N 3.061 122.945 119.914 -0.049 0.000 2.521 87 V HA 0.078 4.198 4.120 0.000 0.000 0.286 87 V C 1.250 177.422 176.094 0.130 0.000 1.034 87 V CA -0.419 61.906 62.300 0.041 0.000 1.045 87 V CB 0.169 31.975 31.823 -0.029 0.000 0.974 87 V HN 0.579 nan 8.190 nan 0.000 0.480 91 A N 0.112 122.999 122.820 0.113 0.000 2.545 91 A HA 0.510 4.830 4.320 0.000 0.000 0.277 91 A C 0.953 178.731 177.584 0.324 0.000 1.301 91 A CA 0.025 52.168 52.037 0.176 0.000 0.935 91 A CB -0.318 18.774 19.000 0.152 0.000 1.093 91 A HN 0.298 nan 8.150 nan 0.000 0.519 92 R N -0.287 120.340 120.500 0.212 0.000 2.596 92 R HA 0.233 4.573 4.340 0.000 0.000 0.369 92 R C -0.611 175.728 176.300 0.064 0.000 1.042 92 R CA 0.099 56.306 56.100 0.177 0.000 1.120 92 R CB 0.608 31.015 30.300 0.179 0.000 1.353 92 R HN 0.449 nan 8.270 nan 0.000 0.564 93 Q N 0.899 120.738 119.800 0.066 0.000 2.274 93 Q HA 0.318 4.658 4.340 0.000 0.000 0.268 93 Q C -0.593 175.421 176.000 0.024 0.000 1.015 93 Q CA -0.586 55.232 55.803 0.026 0.000 0.775 93 Q CB 2.373 31.125 28.738 0.024 0.000 1.256 93 Q HN 0.161 nan 8.270 nan 0.000 0.442 94 L N 2.219 123.443 121.223 0.002 0.000 3.677 94 L HA -0.267 4.073 4.340 0.000 0.000 0.464 94 L C -0.672 176.213 176.870 0.024 0.000 1.278 94 L CA 0.577 55.419 54.840 0.003 0.000 0.806 94 L CB -1.249 40.811 42.059 0.002 0.000 1.610 94 L HN 0.623 nan 8.230 nan 0.000 0.867 95 Q N 0.249 120.073 119.800 0.039 0.000 2.325 95 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 95 Q C -2.164 173.883 176.000 0.078 0.000 0.968 95 Q CA -1.976 53.890 55.803 0.106 0.000 0.877 95 Q CB 1.564 30.454 28.738 0.253 0.000 1.253 95 Q HN 0.018 nan 8.270 nan 0.000 0.448 96 P HA -0.032 nan 4.420 nan 0.000 0.264 96 P C -0.543 176.817 177.300 0.101 0.000 1.193 96 P CA 0.209 63.350 63.100 0.068 0.000 0.763 96 P CB 0.609 32.348 31.700 0.064 0.000 0.810 97 V N 1.385 121.318 119.914 0.032 0.000 3.167 97 V HA 0.844 4.964 4.120 0.000 0.000 0.310 97 V C -0.905 175.191 176.094 0.003 0.000 1.207 97 V CA -1.277 61.027 62.300 0.006 0.000 1.059 97 V CB 2.621 34.383 31.823 -0.101 0.000 1.079 97 V HN 0.561 nan 8.190 nan 0.000 0.446 98 R N 0.641 121.143 120.500 0.002 0.000 2.698 98 R HA 0.813 5.153 4.340 0.000 0.000 0.275 98 R C -1.668 174.630 176.300 -0.004 0.000 1.001 98 R CA -0.877 55.225 56.100 0.002 0.000 0.896 98 R CB 2.167 32.478 30.300 0.020 0.000 1.218 98 R HN 0.713 nan 8.270 nan 0.000 0.462 99 I N 1.745 122.309 120.570 -0.010 0.000 2.377 99 I HA 0.290 4.460 4.170 0.000 0.000 0.293 99 I C -0.342 175.773 176.117 -0.004 0.000 0.987 99 I CA -0.836 60.458 61.300 -0.010 0.000 1.185 99 I CB 2.322 40.309 38.000 -0.023 0.000 1.341 99 I HN 0.612 nan 8.210 nan 0.000 0.455 100 T N 3.791 118.345 114.554 -0.000 0.000 2.758 100 T HA 0.312 4.662 4.350 0.000 0.000 0.285 100 T C 0.370 175.067 174.700 -0.004 0.000 0.981 100 T CA -0.678 61.423 62.100 0.001 0.000 0.965 100 T CB 0.998 69.870 68.868 0.008 0.000 0.927 100 T HN 0.744 nan 8.240 nan 0.000 0.448 101 T N 1.165 115.714 114.554 -0.008 0.000 2.788 101 T HA 0.307 4.657 4.350 0.000 0.000 0.280 101 T C 1.444 176.139 174.700 -0.008 0.000 0.984 101 T CA -0.831 61.262 62.100 -0.012 0.000 0.972 101 T CB 0.846 69.704 68.868 -0.017 0.000 1.039 101 T HN 0.501 nan 8.240 nan 0.000 0.530 102 R N 0.220 120.714 120.500 -0.010 0.000 2.200 102 R HA -0.059 4.281 4.340 0.000 0.000 0.234 102 R C 1.646 177.941 176.300 -0.007 0.000 1.127 102 R CA 1.487 57.583 56.100 -0.008 0.000 0.989 102 R CB -0.258 30.036 30.300 -0.009 0.000 0.869 102 R HN 0.727 nan 8.270 nan 0.000 0.459 103 E N 0.435 120.630 120.200 -0.008 0.000 2.465 103 E HA -0.007 4.343 4.350 0.000 0.000 0.191 103 E C -0.244 176.354 176.600 -0.004 0.000 1.053 103 E CA -0.005 56.392 56.400 -0.006 0.000 0.869 103 E CB 0.308 30.003 29.700 -0.008 0.000 0.977 103 E HN 0.067 nan 8.360 nan 0.000 0.483 104 E N -1.327 118.871 120.200 -0.003 0.000 2.971 104 E HA -0.221 4.129 4.350 0.000 0.000 0.278 104 E C -0.542 176.059 176.600 0.002 0.000 1.009 104 E CA 0.553 56.953 56.400 0.001 0.000 0.862 104 E CB -2.734 26.968 29.700 0.003 0.000 1.436 104 E HN 0.323 nan 8.360 nan 0.000 0.434 105 C N 0.831 120.130 119.300 -0.002 0.000 2.539 105 C HA 0.404 4.864 4.460 0.000 0.000 0.392 105 C C 1.076 176.066 174.990 -0.001 0.000 1.269 105 C CA -0.368 58.649 59.018 -0.002 0.000 2.250 105 C CB 0.478 28.215 27.740 -0.006 0.000 2.584 105 C HN 0.100 nan 8.230 nan 0.000 0.589 106 K N 2.121 122.523 120.400 0.002 0.000 2.358 106 K HA 0.597 4.917 4.320 0.000 0.000 0.260 106 K C -1.330 175.270 176.600 0.000 0.000 0.956 106 K CA -0.203 56.086 56.287 0.004 0.000 0.834 106 K CB 1.243 33.750 32.500 0.012 0.000 1.102 106 K HN 0.455 nan 8.250 nan 0.000 0.431 107 I N 5.587 126.154 120.570 -0.005 0.000 2.355 107 I HA 0.245 4.415 4.170 0.000 0.000 0.288 107 I C -2.103 174.008 176.117 -0.009 0.000 0.999 107 I CA -2.280 59.014 61.300 -0.010 0.000 1.163 107 I CB 1.268 39.257 38.000 -0.019 0.000 1.316 107 I HN 0.402 nan 8.210 nan 0.000 0.454 108 P HA 0.446 nan 4.420 nan 0.000 0.274 108 P C -0.214 177.078 177.300 -0.014 0.000 1.231 108 P CA -0.185 62.913 63.100 -0.003 0.000 0.790 108 P CB 1.338 33.041 31.700 0.004 0.000 0.951 109 G N 0.372 109.161 108.800 -0.018 0.000 2.608 109 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 109 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 109 G C -2.289 172.590 174.900 -0.034 0.000 1.425 109 G CA -0.584 44.497 45.100 -0.031 0.000 0.787 109 G HN 0.524 nan 8.290 nan 0.000 0.484 110 L N 0.553 121.751 121.223 -0.043 0.000 2.305 110 L HA 0.725 5.065 4.340 0.000 0.000 0.284 110 L C -0.341 176.479 176.870 -0.083 0.000 1.013 110 L CA -0.817 53.996 54.840 -0.046 0.000 0.819 110 L CB 1.439 43.481 42.059 -0.029 0.000 1.227 110 L HN 0.577 nan 8.230 nan 0.000 0.417 111 L N 4.571 125.724 121.223 -0.117 0.000 2.326 111 L HA 0.530 4.870 4.340 0.000 0.000 0.278 111 L C -1.017 175.776 176.870 -0.129 0.000 1.092 111 L CA 0.130 54.854 54.840 -0.193 0.000 0.810 111 L CB 1.031 42.865 42.059 -0.374 0.000 1.153 111 L HN 0.704 nan 8.230 nan 0.000 0.439 112 D N 2.692 123.019 120.400 -0.122 0.000 2.756 112 D HA 0.710 5.350 4.640 0.000 0.000 0.226 112 D C -0.698 175.558 176.300 -0.073 0.000 1.186 112 D CA -0.101 53.855 54.000 -0.074 0.000 0.845 112 D CB 2.245 43.017 40.800 -0.047 0.000 1.610 112 D HN 0.689 nan 8.370 nan 0.000 0.465 113 G N 0.592 109.367 108.800 -0.041 0.000 2.714 113 G HA2 0.439 4.399 3.960 0.000 0.000 0.292 113 G HA3 0.439 4.399 3.960 0.000 0.000 0.292 113 G C -1.205 173.689 174.900 -0.009 0.000 1.308 113 G CA -0.534 44.551 45.100 -0.025 0.000 0.964 113 G HN 0.374 nan 8.290 nan 0.000 0.484 114 D N 0.044 120.443 120.400 -0.001 0.000 2.412 114 D HA 0.267 4.907 4.640 0.000 0.000 0.224 114 D C -0.010 176.296 176.300 0.009 0.000 1.093 114 D CA -0.357 53.644 54.000 0.002 0.000 0.850 114 D CB 1.022 41.823 40.800 0.002 0.000 1.046 114 D HN 0.284 nan 8.370 nan 0.000 0.507 115 R N 3.215 123.720 120.500 0.009 0.000 2.234 115 R HA 0.192 4.532 4.340 0.000 0.000 0.324 115 R C -0.386 175.920 176.300 0.010 0.000 1.054 115 R CA -0.274 55.834 56.100 0.013 0.000 0.912 115 R CB 0.509 30.816 30.300 0.013 0.000 1.030 115 R HN 0.380 nan 8.270 nan 0.000 0.455 116 Q N 3.556 123.363 119.800 0.012 0.000 2.456 116 Q HA 0.204 4.544 4.340 0.000 0.000 0.252 116 Q C 0.458 176.464 176.000 0.010 0.000 1.042 116 Q CA 0.159 55.968 55.803 0.010 0.000 0.766 116 Q CB 1.940 30.684 28.738 0.009 0.000 1.196 116 Q HN 1.079 nan 8.270 nan 0.000 0.504 117 G N 3.798 112.603 108.800 0.009 0.000 2.677 117 G HA2 -0.468 3.492 3.960 0.000 0.000 0.321 117 G HA3 -0.468 3.492 3.960 0.000 0.000 0.321 117 G C 0.791 175.697 174.900 0.010 0.000 1.181 117 G CA 1.014 46.119 45.100 0.008 0.000 0.965 117 G HN 0.615 nan 8.290 nan 0.000 0.548 118 N N 1.354 120.061 118.700 0.010 0.000 2.376 118 N HA 0.168 4.908 4.740 0.000 0.000 0.177 118 N C 0.044 175.565 175.510 0.017 0.000 1.024 118 N CA 1.145 54.202 53.050 0.011 0.000 0.893 118 N CB 0.219 38.711 38.487 0.009 0.000 0.980 118 N HN 0.512 nan 8.380 nan 0.000 0.439 119 D N -0.408 120.003 120.400 0.019 0.000 2.269 119 D HA 0.300 4.940 4.640 0.000 0.000 0.244 119 D C -0.856 175.462 176.300 0.029 0.000 0.992 119 D CA -0.398 53.618 54.000 0.026 0.000 0.894 119 D CB 2.616 43.431 40.800 0.024 0.000 1.248 119 D HN -0.301 nan 8.370 nan 0.000 0.468 120 V N 1.512 121.450 119.914 0.040 0.000 2.407 120 V HA 0.415 4.535 4.120 0.000 0.000 0.291 120 V C -0.022 176.100 176.094 0.046 0.000 1.018 120 V CA -0.262 62.062 62.300 0.041 0.000 0.842 120 V CB 1.464 33.318 31.823 0.051 0.000 0.996 120 V HN 0.526 nan 8.190 nan 0.000 0.426 121 S N 2.344 118.063 115.700 0.032 0.000 2.900 121 S HA 0.951 5.421 4.470 0.000 0.000 0.320 121 S C 0.252 174.862 174.600 0.017 0.000 1.130 121 S CA -0.019 58.200 58.200 0.031 0.000 0.863 121 S CB 1.686 64.902 63.200 0.028 0.000 1.295 121 S HN 1.799 nan 8.310 nan 0.000 0.596 125 V N 1.401 121.244 119.914 -0.118 0.000 2.483 125 V HA 0.336 4.456 4.120 0.000 0.000 0.295 125 V C -0.637 175.412 176.094 -0.075 0.000 1.035 125 V CA -0.461 61.768 62.300 -0.119 0.000 0.896 125 V CB 1.819 33.564 31.823 -0.130 0.000 0.986 125 V HN 0.602 nan 8.190 nan 0.000 0.447 126 D N 3.497 123.857 120.400 -0.066 0.000 2.381 126 D HA 0.394 5.034 4.640 0.000 0.000 0.235 126 D C 0.403 176.679 176.300 -0.040 0.000 1.068 126 D CA -0.454 53.519 54.000 -0.045 0.000 0.832 126 D CB 1.539 42.316 40.800 -0.037 0.000 1.101 126 D HN 0.542 nan 8.370 nan 0.000 0.515 127 I N 0.615 121.164 120.570 -0.035 0.000 3.941 127 I HA 0.473 4.643 4.170 0.000 0.000 0.335 127 I C 1.127 177.230 176.117 -0.023 0.000 1.402 127 I CA -0.302 60.980 61.300 -0.030 0.000 1.112 127 I CB 0.352 38.331 38.000 -0.034 0.000 1.043 127 I HN 0.478 nan 8.210 nan 0.000 0.395 128 G N 1.416 110.204 108.800 -0.021 0.000 2.157 128 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 128 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 128 G C 0.426 175.318 174.900 -0.014 0.000 0.979 128 G CA -0.014 45.077 45.100 -0.015 0.000 0.650 128 G HN 0.935 nan 8.290 nan 0.000 0.529 129 A N -0.446 122.364 122.820 -0.017 0.000 2.351 129 A HA 0.767 5.087 4.320 0.000 0.000 0.257 129 A C 1.203 178.784 177.584 -0.005 0.000 1.087 129 A CA 0.606 52.635 52.037 -0.014 0.000 0.798 129 A CB 0.348 19.334 19.000 -0.024 0.000 1.033 129 A HN 0.469 nan 8.150 nan 0.000 0.488 130 R N -0.487 120.014 120.500 0.002 0.000 2.446 130 R HA 0.158 4.498 4.340 0.000 0.000 0.254 130 R C -0.215 176.098 176.300 0.022 0.000 0.918 130 R CA 0.895 57.000 56.100 0.009 0.000 1.069 130 R CB 0.576 30.880 30.300 0.007 0.000 1.194 130 R HN 0.869 nan 8.270 nan 0.000 0.534 131 T N -4.325 110.246 114.554 0.028 0.000 2.868 131 T HA 0.123 4.473 4.350 0.000 0.000 0.306 131 T C 0.256 175.006 174.700 0.082 0.000 1.224 131 T CA -0.844 61.292 62.100 0.061 0.000 1.012 131 T CB 1.337 70.240 68.868 0.059 0.000 1.221 131 T HN 0.055 nan 8.240 nan 0.000 0.499 132 Y N 1.476 121.772 120.300 -0.007 0.000 2.114 132 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 132 Y C 1.900 177.796 175.900 -0.006 0.000 1.165 132 Y CA 2.412 60.508 58.100 -0.007 0.000 1.148 132 Y CB -0.345 38.111 38.460 -0.006 0.000 0.972 132 Y HN 0.738 nan 8.280 nan 0.000 0.504 133 D N -0.021 120.445 120.400 0.110 0.000 2.144 133 D HA -0.153 4.487 4.640 0.000 0.000 0.200 133 D C 1.991 178.262 176.300 -0.048 0.000 0.978 133 D CA 1.461 55.476 54.000 0.024 0.000 0.833 133 D CB -0.247 40.605 40.800 0.087 0.000 0.961 133 D HN 0.586 nan 8.370 nan 0.000 0.470 134 E N 0.339 120.522 120.200 -0.029 0.000 2.118 134 E HA -0.087 4.263 4.350 0.000 0.000 0.195 134 E C 0.959 177.515 176.600 -0.074 0.000 0.992 134 E CA 0.383 56.759 56.400 -0.039 0.000 0.804 134 E CB 0.280 29.968 29.700 -0.020 0.000 0.741 134 E HN 0.062 nan 8.360 nan 0.000 0.458 138 A N 0.664 123.451 122.820 -0.055 0.000 2.168 138 A HA 0.381 4.701 4.320 0.000 0.000 0.215 138 A C 1.583 179.141 177.584 -0.044 0.000 1.152 138 A CA 1.632 53.642 52.037 -0.045 0.000 0.716 138 A CB -0.450 18.521 19.000 -0.047 0.000 0.794 138 A HN 0.686 nan 8.150 nan 0.000 0.465 139 G N -1.383 107.385 108.800 -0.053 0.000 2.175 139 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 139 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 139 G C 0.134 175.003 174.900 -0.050 0.000 0.982 139 G CA 0.092 45.165 45.100 -0.045 0.000 0.641 139 G HN 0.442 nan 8.290 nan 0.000 0.527 140 I N 1.565 122.095 120.570 -0.067 0.000 2.496 140 I HA 0.458 4.628 4.170 0.000 0.000 0.285 140 I C 0.662 176.732 176.117 -0.078 0.000 1.080 140 I CA -0.165 61.095 61.300 -0.066 0.000 1.404 140 I CB 0.623 38.580 38.000 -0.072 0.000 1.403 140 I HN -0.005 nan 8.210 nan 0.000 0.539 141 R N 5.732 126.201 120.500 -0.052 0.000 2.740 141 R HA 0.451 4.791 4.340 0.000 0.000 0.273 141 R C -2.734 173.554 176.300 -0.020 0.000 0.998 141 R CA -2.541 53.535 56.100 -0.040 0.000 0.900 141 R CB 1.044 31.329 30.300 -0.025 0.000 1.223 141 R HN 0.160 nan 8.270 nan 0.000 0.466 142 P HA -0.028 nan 4.420 nan 0.000 0.261 142 P C 0.742 178.045 177.300 0.004 0.000 1.165 142 P CA 1.505 64.609 63.100 0.007 0.000 0.759 142 P CB 0.296 32.008 31.700 0.020 0.000 0.772 143 G N 2.044 110.847 108.800 0.006 0.000 2.213 143 G HA2 -0.180 3.780 3.960 0.000 0.000 0.226 143 G HA3 -0.180 3.780 3.960 0.000 0.000 0.226 143 G C -0.113 174.788 174.900 0.003 0.000 0.992 143 G CA -0.370 44.733 45.100 0.005 0.000 0.632 143 G HN 0.500 nan 8.290 nan 0.000 0.511 144 D N 1.576 121.975 120.400 -0.001 0.000 2.424 144 D HA 0.381 5.021 4.640 0.000 0.000 0.244 144 D C 1.339 177.642 176.300 0.006 0.000 1.134 144 D CA 0.022 54.021 54.000 -0.002 0.000 0.881 144 D CB 0.520 41.314 40.800 -0.009 0.000 1.191 144 D HN 0.778 nan 8.370 nan 0.000 0.445 145 R N 0.260 120.763 120.500 0.006 0.000 2.594 145 R HA 0.433 4.773 4.340 0.000 0.000 0.272 145 R C -1.016 175.293 176.300 0.016 0.000 1.074 145 R CA -0.526 55.580 56.100 0.010 0.000 1.105 145 R CB 0.490 30.794 30.300 0.006 0.000 1.008 145 R HN 0.098 nan 8.270 nan 0.000 0.472 146 V N 2.416 122.349 119.914 0.031 0.000 2.577 146 V HA 0.399 4.519 4.120 0.000 0.000 0.303 146 V C -0.276 175.841 176.094 0.039 0.000 1.042 146 V CA -0.660 61.667 62.300 0.045 0.000 0.872 146 V CB 1.850 33.722 31.823 0.082 0.000 0.998 146 V HN 1.094 nan 8.190 nan 0.000 0.423 147 T N 0.609 115.163 114.554 -0.001 0.000 2.906 147 T HA 0.744 5.094 4.350 0.000 0.000 0.295 147 T C -0.473 174.200 174.700 -0.044 0.000 1.075 147 T CA -0.680 61.395 62.100 -0.041 0.000 1.005 147 T CB 1.414 70.302 68.868 0.035 0.000 1.136 147 T HN 0.137 nan 8.240 nan 0.000 0.498 148 F N 1.365 121.393 119.950 0.130 0.000 2.602 148 F HA 0.189 4.716 4.527 0.000 0.000 0.367 148 F C 1.363 177.200 175.800 0.062 0.000 1.126 148 F CA -0.099 57.962 58.000 0.101 0.000 1.321 148 F CB 0.326 39.373 39.000 0.079 0.000 1.094 148 F HN 0.632 nan 8.300 nan 0.000 0.594 149 D N 2.211 122.751 120.400 0.232 0.000 3.057 149 D HA 0.080 4.720 4.640 0.000 0.000 0.246 149 D C -0.606 175.763 176.300 0.116 0.000 1.238 149 D CA 0.017 54.097 54.000 0.132 0.000 0.949 149 D CB -0.315 40.539 40.800 0.089 0.000 1.086 149 D HN 0.346 nan 8.370 nan 0.000 0.487 150 T N 0.723 115.353 114.554 0.126 0.000 2.767 150 T HA 0.298 4.649 4.350 0.000 0.000 0.284 150 T C 0.232 174.983 174.700 0.084 0.000 0.973 150 T CA -0.548 61.599 62.100 0.078 0.000 0.996 150 T CB 1.455 70.350 68.868 0.045 0.000 0.927 150 T HN 0.002 nan 8.240 nan 0.000 0.456 151 T N 3.829 118.424 114.554 0.068 0.000 2.832 151 T HA 0.310 4.660 4.350 0.000 0.000 0.296 151 T C -0.007 174.759 174.700 0.111 0.000 0.968 151 T CA -0.453 61.706 62.100 0.098 0.000 1.107 151 T CB 0.077 68.989 68.868 0.072 0.000 0.916 151 T HN 0.478 nan 8.240 nan 0.000 0.517 152 F N 3.561 123.534 119.950 0.038 0.000 2.538 152 F HA 0.240 4.767 4.527 0.000 0.000 0.371 152 F C 0.454 176.283 175.800 0.050 0.000 1.087 152 F CA 0.106 58.141 58.000 0.059 0.000 1.250 152 F CB 0.323 39.385 39.000 0.104 0.000 1.110 152 F HN 0.476 nan 8.300 nan 0.000 0.570 153 Q N 4.396 123.807 119.800 -0.648 0.000 2.389 153 Q HA 0.473 4.813 4.340 0.000 0.000 0.277 153 Q C -1.355 174.328 176.000 -0.528 0.000 1.082 153 Q CA -1.284 54.273 55.803 -0.411 0.000 0.810 153 Q CB 2.715 31.331 28.738 -0.204 0.000 1.374 153 Q HN 0.469 nan 8.270 nan 0.000 0.422 154 V N 3.160 122.921 119.914 -0.256 0.000 2.530 154 V HA 0.281 4.401 4.120 0.000 0.000 0.282 154 V C 0.079 176.106 176.094 -0.112 0.000 1.048 154 V CA -0.173 62.034 62.300 -0.155 0.000 0.997 154 V CB 0.580 32.380 31.823 -0.039 0.000 0.987 154 V HN 0.567 nan 8.190 nan 0.000 0.477 155 L N 6.007 127.179 121.223 -0.086 0.000 2.358 155 L HA 0.527 4.867 4.340 0.000 0.000 0.268 155 L C -2.146 174.689 176.870 -0.059 0.000 1.032 155 L CA -1.950 52.859 54.840 -0.053 0.000 0.805 155 L CB 1.470 43.519 42.059 -0.017 0.000 1.253 155 L HN 0.433 nan 8.230 nan 0.000 0.452 156 P HA 0.087 nan 4.420 nan 0.000 0.270 156 P C -0.921 176.275 177.300 -0.172 0.000 1.223 156 P CA 0.088 63.044 63.100 -0.241 0.000 0.785 156 P CB 0.131 31.626 31.700 -0.341 0.000 0.923 157 H N -0.235 118.841 119.070 0.010 0.000 2.839 157 H HA -0.170 4.386 4.556 0.000 0.000 0.298 157 H C -0.312 175.019 175.328 0.006 0.000 1.224 157 H CA 0.335 56.389 56.048 0.009 0.000 1.144 157 H CB -2.632 27.137 29.762 0.012 0.000 1.372 157 H HN 0.344 nan 8.280 nan 0.000 0.408 158 Q N -1.820 118.009 119.800 0.048 0.000 2.463 158 Q HA -0.198 4.142 4.340 0.000 0.000 0.299 158 Q C -0.307 175.714 176.000 0.036 0.000 1.353 158 Q CA 1.484 57.309 55.803 0.036 0.000 0.828 158 Q CB -0.812 27.950 28.738 0.039 0.000 1.157 158 Q HN 0.711 nan 8.270 nan 0.000 0.436 159 R N -0.867 119.652 120.500 0.032 0.000 2.888 159 R HA 0.872 5.212 4.340 0.000 0.000 0.266 159 R C -0.002 176.306 176.300 0.014 0.000 1.020 159 R CA -0.589 55.532 56.100 0.034 0.000 0.963 159 R CB 2.005 32.337 30.300 0.055 0.000 1.197 159 R HN 0.112 nan 8.270 nan 0.000 0.481 163 K N -0.780 119.491 120.400 -0.215 0.000 2.138 163 K HA 0.607 4.927 4.320 0.000 0.000 0.251 163 K C 0.848 177.475 176.600 0.046 0.000 1.015 163 K CA 0.577 56.803 56.287 -0.102 0.000 0.917 163 K CB 1.411 33.952 32.500 0.068 0.000 1.021 163 K HN 2.243 nan 8.250 nan 0.000 0.485 164 A N 0.656 123.543 122.820 0.112 0.000 2.860 164 A HA -0.167 4.153 4.320 0.000 0.000 0.267 164 A C 0.651 178.437 177.584 0.336 0.000 1.421 164 A CA 0.815 52.976 52.037 0.206 0.000 0.831 164 A CB -2.344 16.767 19.000 0.184 0.000 1.041 164 A HN 0.692 nan 8.150 nan 0.000 0.623 165 F N 0.616 120.621 119.950 0.090 0.000 2.202 165 F HA 0.000 4.527 4.527 0.000 0.000 0.301 165 F C 1.415 177.247 175.800 0.053 0.000 1.082 165 F CA 1.444 59.486 58.000 0.069 0.000 1.313 165 F CB -0.320 38.718 39.000 0.063 0.000 1.024 165 F HN 0.513 nan 8.300 nan 0.000 0.495 166 D N 0.385 120.953 120.400 0.279 0.000 2.422 166 D HA 0.063 4.703 4.640 0.000 0.000 0.227 166 D C -0.457 175.928 176.300 0.142 0.000 1.190 166 D CA 0.186 54.307 54.000 0.201 0.000 0.905 166 D CB 0.125 41.106 40.800 0.302 0.000 1.034 166 D HN -0.045 nan 8.370 nan 0.000 0.507 167 D N 2.506 122.851 120.400 -0.091 0.000 2.720 167 D HA 0.108 4.748 4.640 0.000 0.000 0.285 167 D C 1.093 177.331 176.300 -0.103 0.000 1.359 167 D CA -0.210 53.649 54.000 -0.235 0.000 0.818 167 D CB 0.316 40.584 40.800 -0.887 0.000 1.108 167 D HN 0.194 nan 8.370 nan 0.000 0.474 168 R N -0.053 120.460 120.500 0.022 0.000 2.189 168 R HA 0.029 4.369 4.340 0.000 0.000 0.223 168 R C 1.876 178.189 176.300 0.021 0.000 1.092 168 R CA 0.314 56.444 56.100 0.050 0.000 0.989 168 R CB -0.298 30.077 30.300 0.124 0.000 0.876 168 R HN 0.363 nan 8.270 nan 0.000 0.457 169 L N 0.287 121.484 121.223 -0.045 0.000 2.046 169 L HA -0.162 4.178 4.340 0.000 0.000 0.208 169 L C 2.190 179.072 176.870 0.019 0.000 1.077 169 L CA 1.349 56.122 54.840 -0.113 0.000 0.747 169 L CB -0.397 41.542 42.059 -0.200 0.000 0.896 169 L HN 0.100 nan 8.230 nan 0.000 0.432 170 S N -1.321 114.385 115.700 0.010 0.000 2.414 170 S HA -0.125 4.345 4.470 0.000 0.000 0.227 170 S C 2.113 176.737 174.600 0.039 0.000 1.022 170 S CA 0.920 59.138 58.200 0.029 0.000 0.958 170 S CB -0.297 62.908 63.200 0.008 0.000 0.797 170 S HN 0.437 nan 8.310 nan 0.000 0.493 171 C N 0.678 119.995 119.300 0.029 0.000 2.429 171 C HA -0.095 4.365 4.460 0.000 0.000 0.277 171 C C 2.332 177.352 174.990 0.050 0.000 1.262 171 C CA 0.592 59.632 59.018 0.035 0.000 1.733 171 C CB -1.336 26.424 27.740 0.033 0.000 2.010 171 C HN 0.730 nan 8.230 nan 0.000 0.483 172 Y N 1.338 121.607 120.300 -0.050 0.000 2.128 172 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 172 Y C 2.221 178.094 175.900 -0.046 0.000 1.154 172 Y CA 1.594 59.658 58.100 -0.060 0.000 1.149 172 Y CB -0.418 37.987 38.460 -0.092 0.000 0.976 172 Y HN 0.225 nan 8.280 nan 0.000 0.505 173 L N -0.336 120.972 121.223 0.142 0.000 2.083 173 L HA -0.263 4.077 4.340 0.000 0.000 0.209 173 L C 2.453 179.302 176.870 -0.035 0.000 1.083 173 L CA 1.141 56.014 54.840 0.055 0.000 0.752 173 L CB -0.589 41.525 42.059 0.092 0.000 0.899 173 L HN 0.339 nan 8.230 nan 0.000 0.433 174 L N -1.092 120.117 121.223 -0.023 0.000 2.046 174 L HA -0.206 4.134 4.340 0.000 0.000 0.208 174 L C 2.501 179.327 176.870 -0.073 0.000 1.077 174 L CA 0.942 55.765 54.840 -0.028 0.000 0.747 174 L CB -0.500 41.557 42.059 -0.002 0.000 0.896 174 L HN 0.094 nan 8.230 nan 0.000 0.432 175 V N -0.197 119.641 119.914 -0.126 0.000 2.358 175 V HA -0.247 3.873 4.120 0.000 0.000 0.246 175 V C 2.697 178.672 176.094 -0.199 0.000 1.047 175 V CA 2.279 64.480 62.300 -0.166 0.000 1.035 175 V CB -0.880 30.818 31.823 -0.207 0.000 0.658 175 V HN 0.664 nan 8.190 nan 0.000 0.452 176 T N -1.979 112.409 114.554 -0.277 0.000 2.951 176 T HA -0.028 4.322 4.350 0.000 0.000 0.268 176 T C 1.859 176.493 174.700 -0.109 0.000 1.073 176 T CA 0.998 62.957 62.100 -0.234 0.000 1.134 176 T CB -0.313 68.374 68.868 -0.302 0.000 0.884 176 T HN 0.343 nan 8.240 nan 0.000 0.479 177 L N -0.080 121.095 121.223 -0.080 0.000 2.027 177 L HA 0.078 4.418 4.340 0.000 0.000 0.206 177 L C 2.583 179.437 176.870 -0.026 0.000 1.074 177 L CA 0.870 55.688 54.840 -0.037 0.000 0.745 177 L CB -0.601 41.445 42.059 -0.020 0.000 0.898 177 L HN 0.237 nan 8.230 nan 0.000 0.433 178 L N 0.100 121.299 121.223 -0.041 0.000 2.012 178 L HA -0.230 4.110 4.340 0.000 0.000 0.210 178 L C 2.693 179.565 176.870 0.003 0.000 1.073 178 L CA 1.800 56.623 54.840 -0.029 0.000 0.748 178 L CB -0.489 41.534 42.059 -0.060 0.000 0.891 178 L HN 0.085 nan 8.230 nan 0.000 0.431 179 R N -0.687 119.790 120.500 -0.038 0.000 2.096 179 R HA -0.178 4.162 4.340 0.000 0.000 0.235 179 R C 2.320 178.685 176.300 0.108 0.000 1.127 179 R CA 1.638 57.725 56.100 -0.021 0.000 0.968 179 R CB -0.370 29.884 30.300 -0.076 0.000 0.861 179 R HN 0.572 nan 8.270 nan 0.000 0.440 180 E N 0.612 120.842 120.200 0.049 0.000 2.072 180 E HA -0.106 4.244 4.350 0.000 0.000 0.190 180 E C 1.232 177.851 176.600 0.032 0.000 0.982 180 E CA 0.846 57.270 56.400 0.040 0.000 0.803 180 E CB 0.255 29.956 29.700 0.003 0.000 0.755 180 E HN 0.268 nan 8.360 nan 0.000 0.453 181 L N 0.271 121.510 121.223 0.027 0.000 2.728 181 L HA 0.142 4.482 4.340 0.000 0.000 0.238 181 L C 1.676 178.518 176.870 -0.047 0.000 1.143 181 L CA 0.023 54.848 54.840 -0.026 0.000 0.937 181 L CB -0.107 41.940 42.059 -0.020 0.000 1.225 181 L HN 0.241 nan 8.230 nan 0.000 0.507 182 H N -1.952 117.084 119.070 -0.057 0.000 2.457 182 H HA -0.129 4.427 4.556 0.000 0.000 0.297 182 H C 0.858 176.151 175.328 -0.057 0.000 1.092 182 H CA 1.561 57.570 56.048 -0.064 0.000 1.309 182 H CB -0.095 29.628 29.762 -0.064 0.000 1.382 182 H HN 0.142 nan 8.280 nan 0.000 0.535 183 D N 0.128 120.153 120.400 -0.626 0.000 2.395 183 D HA 0.333 4.973 4.640 0.000 0.000 0.213 183 D C 0.310 176.477 176.300 -0.222 0.000 1.110 183 D CA 0.371 54.112 54.000 -0.431 0.000 0.835 183 D CB 0.400 40.878 40.800 -0.536 0.000 0.965 183 D HN 0.578 nan 8.370 nan 0.000 0.505 184 A N 0.642 123.359 122.820 -0.171 0.000 2.371 184 A HA 0.234 4.554 4.320 0.000 0.000 0.257 184 A C 0.336 177.875 177.584 -0.075 0.000 1.089 184 A CA -0.274 51.701 52.037 -0.104 0.000 0.794 184 A CB 0.513 19.466 19.000 -0.077 0.000 1.029 184 A HN 0.025 nan 8.150 nan 0.000 0.488 185 E N 1.284 121.450 120.200 -0.056 0.000 2.129 185 E HA 0.385 4.735 4.350 0.000 0.000 0.283 185 E C -1.360 175.223 176.600 -0.027 0.000 1.080 185 E CA -0.343 56.033 56.400 -0.040 0.000 0.867 185 E CB 0.305 29.985 29.700 -0.033 0.000 1.056 185 E HN 0.412 nan 8.360 nan 0.000 0.404 186 L N 6.489 127.698 121.223 -0.023 0.000 2.354 186 L HA 0.372 4.712 4.340 0.000 0.000 0.269 186 L C -1.552 175.317 176.870 -0.002 0.000 1.005 186 L CA -2.293 52.541 54.840 -0.010 0.000 0.819 186 L CB 1.377 43.428 42.059 -0.012 0.000 1.311 186 L HN 0.511 nan 8.230 nan 0.000 0.423 187 P HA 0.106 nan 4.420 nan 0.000 0.236 187 P C -0.217 177.089 177.300 0.011 0.000 1.177 187 P CA 0.394 63.500 63.100 0.010 0.000 0.773 187 P CB 0.828 32.538 31.700 0.017 0.000 0.878 188 A N 0.058 122.889 122.820 0.018 0.000 2.384 188 A HA 0.470 4.790 4.320 0.000 0.000 0.312 188 A C -0.606 176.995 177.584 0.028 0.000 1.113 188 A CA -0.721 51.333 52.037 0.027 0.000 0.779 188 A CB 1.220 20.243 19.000 0.039 0.000 1.307 188 A HN -0.011 nan 8.150 nan 0.000 0.436 189 E N 1.155 121.386 120.200 0.052 0.000 2.152 189 E HA 0.462 4.812 4.350 0.000 0.000 0.285 189 E C -1.227 175.431 176.600 0.095 0.000 1.043 189 E CA -0.302 56.130 56.400 0.054 0.000 0.839 189 E CB 0.690 30.459 29.700 0.115 0.000 1.069 189 E HN 0.360 nan 8.360 nan 0.000 0.399 190 V N 5.649 125.559 119.914 -0.006 0.000 2.394 190 V HA 0.283 4.403 4.120 0.000 0.000 0.282 190 V C -0.756 175.291 176.094 -0.078 0.000 1.031 190 V CA -0.625 61.691 62.300 0.027 0.000 0.881 190 V CB 0.528 32.350 31.823 -0.002 0.000 0.982 190 V HN 0.667 nan 8.190 nan 0.000 0.451 191 W N 4.929 126.229 121.300 0.001 0.000 2.475 191 W HA 0.680 5.340 4.660 0.000 0.000 0.317 191 W C -0.470 176.049 176.519 -0.000 0.000 1.046 191 W CA -0.551 56.791 57.345 -0.005 0.000 1.215 191 W CB 1.321 30.777 29.460 -0.007 0.000 1.335 191 W HN 0.333 nan 8.180 nan 0.000 0.471 192 L N 4.727 126.042 121.223 0.153 0.000 2.265 192 L HA 0.551 4.891 4.340 0.000 0.000 0.289 192 L C -0.362 176.584 176.870 0.127 0.000 1.033 192 L CA -0.959 53.941 54.840 0.100 0.000 0.814 192 L CB 0.510 42.585 42.059 0.026 0.000 1.203 192 L HN 0.049 nan 8.230 nan 0.000 0.423 193 V N 2.824 122.812 119.914 0.124 0.000 2.448 193 V HA 0.598 4.718 4.120 0.000 0.000 0.295 193 V C 0.154 176.305 176.094 0.095 0.000 1.025 193 V CA -0.527 61.843 62.300 0.117 0.000 0.859 193 V CB 1.783 33.675 31.823 0.115 0.000 0.988 193 V HN 0.815 nan 8.190 nan 0.000 0.431 194 A N 3.883 126.758 122.820 0.092 0.000 2.277 194 A HA 0.720 5.040 4.320 0.000 0.000 0.318 194 A C 0.352 178.004 177.584 0.113 0.000 1.339 194 A CA -0.386 51.708 52.037 0.095 0.000 0.875 194 A CB 0.565 19.615 19.000 0.082 0.000 1.158 194 A HN 0.963 nan 8.150 nan 0.000 0.514 195 S N 1.962 117.737 115.700 0.126 0.000 2.632 195 S HA 0.600 5.070 4.470 0.000 0.000 0.271 195 S C 0.398 175.074 174.600 0.128 0.000 1.260 195 S CA -0.271 58.001 58.200 0.121 0.000 1.010 195 S CB 1.390 64.658 63.200 0.113 0.000 0.965 195 S HN 0.896 nan 8.310 nan 0.000 0.534 196 S N 0.972 116.732 115.700 0.101 0.000 2.554 196 S HA 0.472 4.942 4.470 0.000 0.000 0.278 196 S C 0.168 174.805 174.600 0.062 0.000 1.242 196 S CA -0.092 58.159 58.200 0.085 0.000 1.051 196 S CB -0.283 62.959 63.200 0.070 0.000 0.986 196 S HN 1.436 nan 8.310 nan 0.000 0.502 197 S N 2.355 118.086 115.700 0.052 0.000 3.749 197 S HA -0.085 4.385 4.470 0.000 0.000 0.348 197 S C 0.667 175.251 174.600 -0.027 0.000 1.045 197 S CA 0.743 58.951 58.200 0.014 0.000 1.051 197 S CB -1.404 61.802 63.200 0.010 0.000 0.898 197 S HN 0.814 nan 8.310 nan 0.000 0.472 198 E N 0.770 120.925 120.200 -0.075 0.000 2.216 198 E HA -0.058 4.292 4.350 0.000 0.000 0.192 198 E C 1.864 178.333 176.600 -0.219 0.000 0.988 198 E CA 0.501 56.786 56.400 -0.191 0.000 0.834 198 E CB -0.004 29.473 29.700 -0.372 0.000 0.772 198 E HN 0.627 nan 8.360 nan 0.000 0.479 199 E N 0.457 120.540 120.200 -0.195 0.000 2.338 199 E HA -0.085 4.265 4.350 0.000 0.000 0.197 199 E C 1.970 178.517 176.600 -0.088 0.000 1.007 199 E CA 0.727 57.041 56.400 -0.143 0.000 0.849 199 E CB 0.159 29.783 29.700 -0.126 0.000 0.774 199 E HN 0.227 nan 8.360 nan 0.000 0.506 200 V N -3.772 116.102 119.914 -0.067 0.000 3.647 200 V HA 0.489 4.609 4.120 0.000 0.000 0.279 200 V C 0.941 177.018 176.094 -0.028 0.000 1.314 200 V CA 0.489 62.763 62.300 -0.043 0.000 1.125 200 V CB 0.320 32.123 31.823 -0.033 0.000 0.907 200 V HN 0.159 nan 8.190 nan 0.000 0.434 201 G N 1.225 110.007 108.800 -0.031 0.000 2.441 201 G HA2 0.125 4.085 3.960 0.000 0.000 0.222 201 G HA3 0.125 4.085 3.960 0.000 0.000 0.222 201 G C -0.483 174.408 174.900 -0.014 0.000 1.254 201 G CA -0.378 44.714 45.100 -0.014 0.000 0.959 201 G HN 0.805 nan 8.290 nan 0.000 0.474 202 L N -0.673 120.549 121.223 -0.001 0.000 3.001 202 L HA 0.662 5.002 4.340 0.000 0.000 0.234 202 L C 1.544 178.417 176.870 0.005 0.000 1.321 202 L CA -0.437 54.407 54.840 0.007 0.000 1.138 202 L CB -0.001 42.066 42.059 0.014 0.000 1.503 202 L HN 0.358 nan 8.230 nan 0.000 0.487 203 R N 1.393 121.893 120.500 -0.000 0.000 2.104 203 R HA 0.161 4.501 4.340 0.000 0.000 0.208 203 R C 2.256 178.565 176.300 0.015 0.000 1.168 203 R CA 1.932 58.035 56.100 0.005 0.000 0.950 203 R CB -1.102 29.199 30.300 0.001 0.000 0.778 203 R HN 0.456 nan 8.270 nan 0.000 0.482 204 G N -0.634 108.181 108.800 0.025 0.000 2.448 204 G HA2 -0.179 3.781 3.960 0.000 0.000 0.219 204 G HA3 -0.179 3.781 3.960 0.000 0.000 0.219 204 G C 1.479 176.404 174.900 0.042 0.000 1.127 204 G CA 0.892 46.016 45.100 0.040 0.000 0.766 204 G HN 0.488 nan 8.290 nan 0.000 0.552 205 G N 0.260 109.085 108.800 0.041 0.000 2.480 205 G HA2 -0.312 3.648 3.960 0.000 0.000 0.216 205 G HA3 -0.312 3.648 3.960 0.000 0.000 0.216 205 G C 1.616 176.533 174.900 0.028 0.000 1.200 205 G CA 1.258 46.386 45.100 0.045 0.000 0.782 205 G HN 0.492 nan 8.290 nan 0.000 0.554 206 Q N -0.053 119.757 119.800 0.018 0.000 2.029 206 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 206 Q C 2.903 178.901 176.000 -0.003 0.000 0.999 206 Q CA 2.949 58.753 55.803 0.002 0.000 0.857 206 Q CB -0.399 28.338 28.738 -0.001 0.000 0.926 206 Q HN 0.638 nan 8.270 nan 0.000 0.415 207 T N -2.096 112.460 114.554 0.003 0.000 2.777 207 T HA 0.007 4.358 4.350 0.000 0.000 0.266 207 T C 1.872 176.569 174.700 -0.006 0.000 1.040 207 T CA 1.119 63.219 62.100 -0.000 0.000 1.141 207 T CB -0.480 68.395 68.868 0.011 0.000 0.868 207 T HN 0.355 nan 8.240 nan 0.000 0.444 208 A N 1.679 124.502 122.820 0.006 0.000 1.930 208 A HA -0.013 4.307 4.320 0.000 0.000 0.217 208 A C 2.619 180.178 177.584 -0.042 0.000 1.175 208 A CA 2.034 54.068 52.037 -0.004 0.000 0.627 208 A CB -1.473 17.544 19.000 0.029 0.000 0.815 208 A HN 0.564 nan 8.150 nan 0.000 0.443 209 T N -0.264 114.274 114.554 -0.027 0.000 2.788 209 T HA -0.141 4.209 4.350 0.000 0.000 0.268 209 T C 2.040 176.696 174.700 -0.074 0.000 1.044 209 T CA 1.525 63.599 62.100 -0.044 0.000 1.139 209 T CB -0.230 68.629 68.868 -0.015 0.000 0.867 209 T HN 0.508 nan 8.240 nan 0.000 0.454 210 R N 0.892 121.356 120.500 -0.060 0.000 2.075 210 R HA 0.059 4.399 4.340 0.000 0.000 0.232 210 R C 2.863 179.104 176.300 -0.099 0.000 1.126 210 R CA 1.215 57.274 56.100 -0.068 0.000 0.963 210 R CB -0.476 29.796 30.300 -0.046 0.000 0.858 210 R HN 0.369 nan 8.270 nan 0.000 0.435 211 A N 0.547 123.304 122.820 -0.106 0.000 1.933 211 A HA -0.116 4.204 4.320 0.000 0.000 0.218 211 A C 2.277 179.697 177.584 -0.274 0.000 1.175 211 A CA 1.456 53.406 52.037 -0.146 0.000 0.628 211 A CB -0.317 18.617 19.000 -0.110 0.000 0.814 211 A HN 0.128 nan 8.150 nan 0.000 0.444 212 V N -0.748 118.970 119.914 -0.327 0.000 2.446 212 V HA -0.050 4.070 4.120 0.000 0.000 0.244 212 V C 1.013 176.884 176.094 -0.371 0.000 1.039 212 V CA 1.103 63.077 62.300 -0.543 0.000 1.045 212 V CB -0.849 30.663 31.823 -0.518 0.000 0.681 212 V HN 0.599 nan 8.190 nan 0.000 0.459 213 S N 0.803 116.377 115.700 -0.211 0.000 3.527 213 S HA -0.105 4.365 4.470 0.000 0.000 0.409 213 S C -1.928 172.606 174.600 -0.110 0.000 0.900 213 S CA 0.247 58.368 58.200 -0.131 0.000 1.320 213 S CB -1.383 61.752 63.200 -0.109 0.000 0.915 213 S HN 0.591 nan 8.310 nan 0.000 0.575 214 P HA 0.330 nan 4.420 nan 0.000 0.276 214 P C 0.364 177.658 177.300 -0.011 0.000 1.252 214 P CA -0.356 62.722 63.100 -0.037 0.000 0.802 214 P CB 0.699 32.395 31.700 -0.007 0.000 1.035 215 D N -0.824 119.579 120.400 0.005 0.000 2.301 215 D HA 0.091 4.731 4.640 0.000 0.000 0.206 215 D C 0.310 176.614 176.300 0.006 0.000 0.979 215 D CA 0.989 54.990 54.000 0.002 0.000 0.874 215 D CB 0.509 41.307 40.800 -0.005 0.000 0.968 215 D HN 0.119 nan 8.370 nan 0.000 0.510 216 V N 0.120 120.045 119.914 0.018 0.000 3.012 216 V HA 0.710 4.830 4.120 0.000 0.000 0.307 216 V C -0.900 175.223 176.094 0.049 0.000 1.166 216 V CA -1.204 61.112 62.300 0.027 0.000 0.974 216 V CB 2.174 34.004 31.823 0.011 0.000 1.040 216 V HN 0.060 nan 8.190 nan 0.000 0.428 217 A N 3.900 126.755 122.820 0.060 0.000 2.393 217 A HA 0.938 5.258 4.320 0.000 0.000 0.306 217 A C -1.144 176.486 177.584 0.076 0.000 1.050 217 A CA -0.501 51.578 52.037 0.070 0.000 0.724 217 A CB 1.315 20.355 19.000 0.067 0.000 1.248 217 A HN 0.769 nan 8.150 nan 0.000 0.424 218 I N 2.726 123.345 120.570 0.081 0.000 2.382 218 I HA 0.325 4.495 4.170 0.000 0.000 0.286 218 I C -0.721 175.443 176.117 0.078 0.000 1.002 218 I CA -0.852 60.495 61.300 0.078 0.000 1.135 218 I CB 1.795 39.845 38.000 0.083 0.000 1.288 218 I HN 0.300 nan 8.210 nan 0.000 0.448 219 V N 7.505 127.464 119.914 0.074 0.000 2.383 219 V HA 0.342 4.462 4.120 0.000 0.000 0.275 219 V C 0.192 176.339 176.094 0.088 0.000 1.036 219 V CA -0.469 61.884 62.300 0.088 0.000 0.889 219 V CB 1.471 33.349 31.823 0.091 0.000 0.985 219 V HN 0.473 nan 8.190 nan 0.000 0.459 220 L N 5.217 126.497 121.223 0.095 0.000 2.264 220 L HA 0.673 5.013 4.340 0.000 0.000 0.289 220 L C -0.314 176.624 176.870 0.114 0.000 1.044 220 L CA 0.015 54.908 54.840 0.088 0.000 0.807 220 L CB 1.174 43.273 42.059 0.067 0.000 1.192 220 L HN 0.582 nan 8.230 nan 0.000 0.425 221 D N 0.375 120.854 120.400 0.132 0.000 2.643 221 D HA 0.438 5.078 4.640 0.000 0.000 0.283 221 D C -1.190 175.211 176.300 0.169 0.000 1.242 221 D CA -0.205 53.900 54.000 0.176 0.000 0.863 221 D CB 2.825 43.782 40.800 0.261 0.000 1.382 221 D HN 0.382 nan 8.370 nan 0.000 0.444 222 T N -0.869 113.790 114.554 0.175 0.000 2.888 222 T HA 0.894 5.244 4.350 0.000 0.000 0.288 222 T C -1.539 173.229 174.700 0.113 0.000 1.063 222 T CA -0.180 62.005 62.100 0.142 0.000 1.010 222 T CB 1.273 70.204 68.868 0.105 0.000 1.214 222 T HN 0.532 nan 8.240 nan 0.000 0.533 223 A N 0.438 123.292 122.820 0.057 0.000 2.612 223 A HA 0.708 5.028 4.320 0.000 0.000 0.293 223 A C -0.549 177.008 177.584 -0.045 0.000 1.075 223 A CA -0.550 51.432 52.037 -0.092 0.000 0.680 223 A CB 0.405 19.231 19.000 -0.290 0.000 1.279 223 A HN 1.560 nan 8.150 nan 0.000 0.411 224 C N -1.195 118.048 119.300 -0.095 0.000 2.779 224 C HA 0.885 5.345 4.460 0.000 0.000 0.314 224 C C -0.329 174.681 174.990 0.033 0.000 1.231 224 C CA -0.962 58.034 59.018 -0.037 0.000 1.652 224 C CB 1.060 28.741 27.740 -0.100 0.000 2.198 224 C HN 0.972 nan 8.230 nan 0.000 0.483 225 W N 2.189 123.405 121.300 -0.139 0.000 2.316 225 W HA 0.461 5.121 4.660 0.000 0.000 0.311 225 W C 0.879 177.328 176.519 -0.117 0.000 1.217 225 W CA 0.081 57.364 57.345 -0.105 0.000 1.199 225 W CB 1.838 31.258 29.460 -0.067 0.000 1.202 225 W HN 1.122 nan 8.180 nan 0.000 0.528 226 A N 5.209 127.674 122.820 -0.592 0.000 1.978 226 A HA -0.158 4.162 4.320 0.000 0.000 0.220 226 A C 1.010 178.414 177.584 -0.300 0.000 1.170 226 A CA 1.330 53.106 52.037 -0.435 0.000 0.636 226 A CB -0.178 18.530 19.000 -0.487 0.000 0.810 226 A HN 0.414 nan 8.150 nan 0.000 0.448 227 K N 0.911 121.107 120.400 -0.340 0.000 2.244 227 K HA 0.139 4.459 4.320 0.000 0.000 0.263 227 K C 0.025 176.707 176.600 0.137 0.000 1.103 227 K CA -0.232 56.042 56.287 -0.023 0.000 0.966 227 K CB 0.612 33.157 32.500 0.076 0.000 1.429 227 K HN 0.374 nan 8.250 nan 0.000 0.434 228 N N 1.429 120.118 118.700 -0.018 0.000 2.069 228 N HA -0.147 4.593 4.740 0.000 0.000 0.191 228 N C 0.334 175.691 175.510 -0.255 0.000 1.031 228 N CA 1.649 54.567 53.050 -0.221 0.000 0.852 228 N CB 0.014 38.220 38.487 -0.468 0.000 1.018 228 N HN 0.360 nan 8.380 nan 0.000 0.423 229 F N -0.668 119.308 119.950 0.043 0.000 2.668 229 F HA 0.229 4.756 4.527 0.000 0.000 0.297 229 F C 0.087 175.679 175.800 -0.346 0.000 1.124 229 F CA -0.590 57.300 58.000 -0.184 0.000 1.353 229 F CB 0.057 38.929 39.000 -0.213 0.000 0.992 229 F HN -0.054 nan 8.300 nan 0.000 0.524 230 D N 0.015 120.462 120.400 0.079 0.000 2.422 230 D HA 0.002 4.642 4.640 0.000 0.000 0.227 230 D C 0.062 176.455 176.300 0.156 0.000 1.190 230 D CA -0.124 53.929 54.000 0.087 0.000 0.905 230 D CB 0.197 41.132 40.800 0.226 0.000 1.034 230 D HN 0.098 nan 8.370 nan 0.000 0.507 231 Y N 2.053 122.356 120.300 0.005 0.000 2.532 231 Y HA 0.343 4.893 4.550 0.000 0.000 0.283 231 Y C 1.615 177.449 175.900 -0.111 0.000 1.181 231 Y CA -0.874 57.186 58.100 -0.067 0.000 1.256 231 Y CB -0.285 38.159 38.460 -0.027 0.000 1.112 231 Y HN 0.330 nan 8.280 nan 0.000 0.521 232 G N 0.112 108.926 108.800 0.024 0.000 2.647 232 G HA2 0.249 4.209 3.960 0.000 0.000 0.271 232 G HA3 0.249 4.209 3.960 0.000 0.000 0.271 232 G C 1.225 176.032 174.900 -0.155 0.000 1.300 232 G CA 0.138 45.213 45.100 -0.042 0.000 0.997 232 G HN 0.344 nan 8.290 nan 0.000 0.533 233 A N -0.695 122.041 122.820 -0.139 0.000 2.067 233 A HA 0.213 4.533 4.320 0.000 0.000 0.219 233 A C 2.579 179.949 177.584 -0.356 0.000 1.158 233 A CA 2.207 54.123 52.037 -0.203 0.000 0.661 233 A CB -0.525 18.430 19.000 -0.074 0.000 0.801 233 A HN 1.223 nan 8.150 nan 0.000 0.452 234 A N -0.227 122.428 122.820 -0.275 0.000 2.067 234 A HA -0.010 4.310 4.320 0.000 0.000 0.217 234 A C 1.189 178.271 177.584 -0.837 0.000 1.156 234 A CA 0.702 52.568 52.037 -0.285 0.000 0.683 234 A CB -0.367 18.627 19.000 -0.011 0.000 0.808 234 A HN 0.445 nan 8.150 nan 0.000 0.455 235 N N 0.955 119.058 118.700 -0.994 0.000 2.439 235 N HA 0.032 4.772 4.740 0.000 0.000 0.243 235 N C -0.259 174.706 175.510 -0.910 0.000 1.088 235 N CA -0.040 52.206 53.050 -1.339 0.000 0.940 235 N CB -0.153 37.755 38.487 -0.965 0.000 1.180 235 N HN 0.389 nan 8.380 nan 0.000 0.505 236 H N 3.267 122.015 119.070 -0.537 0.000 2.524 236 H HA 0.230 4.786 4.556 0.000 0.000 0.299 236 H C 0.004 175.252 175.328 -0.132 0.000 1.074 236 H CA 0.065 55.967 56.048 -0.243 0.000 1.115 236 H CB 0.656 30.325 29.762 -0.156 0.000 1.522 236 H HN 0.460 nan 8.280 nan 0.000 0.543 237 R N 0.983 121.424 120.500 -0.098 0.000 2.734 237 R HA 0.172 4.512 4.340 0.000 0.000 0.395 237 R C -0.336 175.932 176.300 -0.052 0.000 1.096 237 R CA -0.188 55.914 56.100 0.005 0.000 1.071 237 R CB 0.905 31.276 30.300 0.118 0.000 1.348 237 R HN 0.213 nan 8.270 nan 0.000 0.600 238 Q N 1.985 121.714 119.800 -0.119 0.000 2.294 238 Q HA 0.274 4.614 4.340 0.000 0.000 0.257 238 Q C 0.360 176.278 176.000 -0.137 0.000 0.955 238 Q CA -0.443 55.261 55.803 -0.165 0.000 0.936 238 Q CB 1.691 30.277 28.738 -0.252 0.000 1.188 238 Q HN 0.399 nan 8.270 nan 0.000 0.420 239 I N -0.835 119.658 120.570 -0.127 0.000 2.710 239 I HA 0.286 4.456 4.170 0.000 0.000 0.286 239 I C 0.982 177.028 176.117 -0.117 0.000 1.181 239 I CA 0.663 61.908 61.300 -0.092 0.000 1.430 239 I CB 0.205 38.171 38.000 -0.058 0.000 1.367 239 I HN 0.860 nan 8.210 nan 0.000 0.577 240 G N 4.535 113.285 108.800 -0.082 0.000 2.195 240 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 240 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 240 G C 0.487 175.335 174.900 -0.086 0.000 0.984 240 G CA 0.328 45.379 45.100 -0.081 0.000 0.633 240 G HN 0.702 nan 8.290 nan 0.000 0.525 241 N N 1.334 119.978 118.700 -0.094 0.000 2.268 241 N HA 0.481 5.221 4.740 0.000 0.000 0.204 241 N C 1.037 176.515 175.510 -0.054 0.000 1.124 241 N CA 1.721 54.721 53.050 -0.083 0.000 0.838 241 N CB 0.480 38.904 38.487 -0.106 0.000 0.994 241 N HN 1.674 nan 8.380 nan 0.000 0.489 242 G N 0.381 109.154 108.800 -0.044 0.000 2.662 242 G HA2 -0.165 3.796 3.960 0.000 0.000 0.686 242 G HA3 -0.165 3.796 3.960 0.000 0.000 0.686 242 G C -2.877 172.011 174.900 -0.019 0.000 1.271 242 G CA -1.184 43.898 45.100 -0.030 0.000 0.816 242 G HN -0.039 nan 8.290 nan 0.000 0.608 246 V N 6.522 126.380 119.914 -0.094 0.000 2.389 246 V HA 0.147 4.267 4.120 0.000 0.000 0.264 246 V C 1.188 177.168 176.094 -0.190 0.000 1.049 246 V CA -0.349 61.825 62.300 -0.212 0.000 0.932 246 V CB 0.995 32.575 31.823 -0.405 0.000 1.011 246 V HN 0.742 nan 8.190 nan 0.000 0.475 247 L N 4.084 125.207 121.223 -0.166 0.000 2.156 247 L HA 0.092 4.432 4.340 0.000 0.000 0.208 247 L C 1.107 177.892 176.870 -0.142 0.000 1.095 247 L CA 1.228 55.992 54.840 -0.125 0.000 0.770 247 L CB -0.464 41.536 42.059 -0.099 0.000 0.914 247 L HN 0.949 nan 8.230 nan 0.000 0.439 248 S N -1.811 113.772 115.700 -0.196 0.000 2.565 248 S HA 0.618 5.088 4.470 0.000 0.000 0.274 248 S C -1.307 173.149 174.600 -0.241 0.000 1.144 248 S CA -0.860 57.236 58.200 -0.174 0.000 0.849 248 S CB 2.235 65.382 63.200 -0.087 0.000 1.103 248 S HN 0.172 nan 8.310 nan 0.000 0.455 249 D N 0.305 120.606 120.400 -0.164 0.000 2.812 249 D HA 0.477 5.117 4.640 0.000 0.000 0.318 249 D C 0.415 176.731 176.300 0.028 0.000 1.234 249 D CA -0.839 53.131 54.000 -0.049 0.000 0.989 249 D CB 0.294 41.044 40.800 -0.082 0.000 1.442 249 D HN 0.274 nan 8.370 nan 0.000 0.537 250 K N -0.369 120.085 120.400 0.091 0.000 2.211 250 K HA -0.033 4.287 4.320 0.000 0.000 0.203 250 K C 1.744 178.381 176.600 0.061 0.000 1.050 250 K CA 1.454 57.785 56.287 0.073 0.000 0.945 250 K CB -0.276 32.275 32.500 0.085 0.000 0.732 250 K HN 0.553 nan 8.250 nan 0.000 0.451 251 S N -0.191 115.548 115.700 0.065 0.000 2.470 251 S HA 0.049 4.519 4.470 0.000 0.000 0.222 251 S C 0.649 175.288 174.600 0.066 0.000 1.024 251 S CA -0.275 57.974 58.200 0.081 0.000 0.931 251 S CB 0.109 63.366 63.200 0.095 0.000 0.791 251 S HN 0.132 nan 8.310 nan 0.000 0.513 252 L N 1.352 122.546 121.223 -0.047 0.000 2.493 252 L HA 0.575 4.915 4.340 0.000 0.000 0.265 252 L C -1.826 174.932 176.870 -0.186 0.000 0.954 252 L CA -0.757 53.949 54.840 -0.223 0.000 0.844 252 L CB 1.978 43.848 42.059 -0.315 0.000 1.302 252 L HN 0.101 nan 8.230 nan 0.000 0.405 253 I N 4.825 125.283 120.570 -0.186 0.000 2.307 253 I HA 0.475 4.645 4.170 0.000 0.000 0.289 253 I C 0.809 176.843 176.117 -0.140 0.000 1.021 253 I CA -0.495 60.728 61.300 -0.128 0.000 1.224 253 I CB 1.023 38.982 38.000 -0.068 0.000 1.376 253 I HN 0.831 nan 8.210 nan 0.000 0.470 254 A N 9.365 132.111 122.820 -0.125 0.000 2.520 254 A HA 0.368 4.688 4.320 0.000 0.000 0.235 254 A C -2.216 175.346 177.584 -0.037 0.000 1.065 254 A CA -0.590 51.394 52.037 -0.088 0.000 0.764 254 A CB -0.671 18.285 19.000 -0.073 0.000 1.002 254 A HN 0.501 nan 8.150 nan 0.000 0.502 255 P HA 0.254 nan 4.420 nan 0.000 0.276 255 P C -2.140 175.179 177.300 0.031 0.000 1.243 255 P CA -1.397 61.726 63.100 0.038 0.000 0.768 255 P CB 0.504 32.243 31.700 0.064 0.000 0.856 256 P HA -0.202 nan 4.420 nan 0.000 0.217 256 P C 1.283 178.603 177.300 0.033 0.000 1.151 256 P CA 1.808 64.924 63.100 0.027 0.000 0.849 256 P CB 0.027 31.744 31.700 0.029 0.000 0.787 257 K N -1.198 119.217 120.400 0.025 0.000 2.057 257 K HA -0.132 4.188 4.320 0.000 0.000 0.207 257 K C 1.967 178.603 176.600 0.060 0.000 1.049 257 K CA 1.038 57.333 56.287 0.013 0.000 0.931 257 K CB -0.811 31.654 32.500 -0.058 0.000 0.714 257 K HN 0.062 nan 8.250 nan 0.000 0.440 258 L N 1.272 122.529 121.223 0.057 0.000 2.027 258 L HA -0.165 4.175 4.340 0.000 0.000 0.206 258 L C 2.446 179.413 176.870 0.160 0.000 1.074 258 L CA 2.163 57.074 54.840 0.118 0.000 0.745 258 L CB -1.005 41.100 42.059 0.076 0.000 0.898 258 L HN 0.322 nan 8.230 nan 0.000 0.433 259 T N -2.809 111.796 114.554 0.085 0.000 2.746 259 T HA -0.163 4.187 4.350 0.000 0.000 0.267 259 T C 1.921 176.656 174.700 0.059 0.000 1.039 259 T CA 1.187 63.320 62.100 0.054 0.000 1.142 259 T CB -0.983 67.892 68.868 0.012 0.000 0.866 259 T HN 0.345 nan 8.240 nan 0.000 0.444 260 A N 0.446 123.310 122.820 0.073 0.000 1.933 260 A HA -0.007 4.313 4.320 0.000 0.000 0.218 260 A C 2.059 179.707 177.584 0.106 0.000 1.175 260 A CA 1.556 53.634 52.037 0.067 0.000 0.628 260 A CB -1.420 17.617 19.000 0.063 0.000 0.814 260 A HN 0.769 nan 8.150 nan 0.000 0.444 261 W N 0.578 121.863 121.300 -0.024 0.000 2.355 261 W HA -0.132 4.528 4.660 0.000 0.000 0.309 261 W C 1.791 178.299 176.519 -0.018 0.000 1.206 261 W CA 1.767 59.099 57.345 -0.022 0.000 1.284 261 W CB -0.357 29.088 29.460 -0.024 0.000 1.145 261 W HN 0.289 nan 8.180 nan 0.000 0.502 262 I N 0.617 121.142 120.570 -0.074 0.000 2.226 262 I HA -0.319 3.851 4.170 0.000 0.000 0.245 262 I C 2.312 178.288 176.117 -0.235 0.000 1.100 262 I CA 1.896 63.038 61.300 -0.264 0.000 1.374 262 I CB -0.630 37.335 38.000 -0.058 0.000 1.057 262 I HN 0.045 nan 8.210 nan 0.000 0.413 263 E N 0.271 120.397 120.200 -0.124 0.000 2.070 263 E HA -0.275 4.075 4.350 0.000 0.000 0.197 263 E C 2.192 178.711 176.600 -0.135 0.000 1.004 263 E CA 2.235 58.573 56.400 -0.103 0.000 0.805 263 E CB -0.245 29.422 29.700 -0.054 0.000 0.744 263 E HN 0.626 nan 8.360 nan 0.000 0.451 264 T N -1.126 113.334 114.554 -0.158 0.000 2.821 264 T HA -0.102 4.248 4.350 0.000 0.000 0.267 264 T C 2.083 176.646 174.700 -0.228 0.000 1.046 264 T CA 1.140 63.147 62.100 -0.155 0.000 1.139 264 T CB -0.489 68.316 68.868 -0.104 0.000 0.871 264 T HN -0.031 nan 8.240 nan 0.000 0.454 265 V N 2.282 121.959 119.914 -0.394 0.000 2.295 265 V HA -0.031 4.089 4.120 0.000 0.000 0.246 265 V C 3.312 179.262 176.094 -0.239 0.000 1.049 265 V CA 1.649 63.712 62.300 -0.395 0.000 1.024 265 V CB -1.476 29.956 31.823 -0.652 0.000 0.648 265 V HN 0.698 nan 8.190 nan 0.000 0.447 266 A N -0.039 122.656 122.820 -0.208 0.000 1.933 266 A HA -0.069 4.251 4.320 0.000 0.000 0.218 266 A C 2.397 179.920 177.584 -0.101 0.000 1.175 266 A CA 1.948 53.905 52.037 -0.134 0.000 0.628 266 A CB -0.698 18.236 19.000 -0.111 0.000 0.814 266 A HN 0.564 nan 8.150 nan 0.000 0.444 267 A N -0.536 122.224 122.820 -0.100 0.000 1.930 267 A HA -0.152 4.168 4.320 0.000 0.000 0.217 267 A C 2.018 179.561 177.584 -0.068 0.000 1.175 267 A CA 1.642 53.635 52.037 -0.073 0.000 0.627 267 A CB -0.464 18.497 19.000 -0.065 0.000 0.815 267 A HN 0.643 nan 8.150 nan 0.000 0.443 268 E N 0.097 120.246 120.200 -0.084 0.000 2.051 268 E HA -0.176 4.174 4.350 0.000 0.000 0.192 268 E C 1.790 178.354 176.600 -0.061 0.000 0.991 268 E CA 1.631 57.989 56.400 -0.070 0.000 0.799 268 E CB -0.206 29.445 29.700 -0.082 0.000 0.748 268 E HN 0.811 nan 8.360 nan 0.000 0.449 269 I N -3.699 116.828 120.570 -0.071 0.000 3.793 269 I HA 0.340 4.510 4.170 0.000 0.000 0.315 269 I C 1.098 177.186 176.117 -0.048 0.000 1.275 269 I CA 0.592 61.858 61.300 -0.057 0.000 1.214 269 I CB 0.424 38.386 38.000 -0.063 0.000 1.018 269 I HN 0.156 nan 8.210 nan 0.000 0.439 270 G N 1.727 110.497 108.800 -0.050 0.000 2.160 270 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 270 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 270 G C -0.025 174.851 174.900 -0.040 0.000 1.022 270 G CA 0.122 45.197 45.100 -0.041 0.000 0.741 270 G HN 0.303 nan 8.290 nan 0.000 0.508 271 V N 2.875 122.760 119.914 -0.048 0.000 2.364 271 V HA 0.419 4.539 4.120 0.000 0.000 0.272 271 V C -1.117 174.951 176.094 -0.044 0.000 1.036 271 V CA -1.387 60.887 62.300 -0.044 0.000 0.880 271 V CB 1.458 33.252 31.823 -0.048 0.000 0.991 271 V HN 0.301 nan 8.190 nan 0.000 0.460 272 P HA 0.263 nan 4.420 nan 0.000 0.271 272 P C -0.886 176.395 177.300 -0.032 0.000 1.216 272 P CA -0.082 62.998 63.100 -0.034 0.000 0.776 272 P CB 1.185 32.865 31.700 -0.033 0.000 0.881 273 L N 2.735 123.940 121.223 -0.029 0.000 2.342 273 L HA 0.388 4.728 4.340 0.000 0.000 0.271 273 L C 0.585 177.451 176.870 -0.007 0.000 1.008 273 L CA -0.752 54.074 54.840 -0.023 0.000 0.818 273 L CB 1.952 43.991 42.059 -0.032 0.000 1.296 273 L HN 0.285 nan 8.230 nan 0.000 0.427 274 Q N 2.153 121.957 119.800 0.006 0.000 2.347 274 Q HA 0.547 4.887 4.340 0.000 0.000 0.262 274 Q C -0.597 175.413 176.000 0.016 0.000 0.980 274 Q CA -0.613 55.214 55.803 0.040 0.000 0.867 274 Q CB 2.279 31.049 28.738 0.053 0.000 1.242 274 Q HN 0.673 nan 8.270 nan 0.000 0.453 275 A N 3.042 125.841 122.820 -0.036 0.000 2.269 275 A HA 0.379 4.699 4.320 0.000 0.000 0.302 275 A C -0.775 176.698 177.584 -0.185 0.000 1.266 275 A CA -0.193 51.779 52.037 -0.108 0.000 0.894 275 A CB 0.391 19.311 19.000 -0.133 0.000 1.147 275 A HN 0.712 nan 8.150 nan 0.000 0.537 279 S N 0.546 116.387 115.700 0.235 0.000 2.414 279 S HA -0.013 4.457 4.470 0.000 0.000 0.227 279 S C 0.916 175.570 174.600 0.090 0.000 1.022 279 S CA 1.142 59.420 58.200 0.129 0.000 0.958 279 S CB 0.321 63.569 63.200 0.080 0.000 0.797 279 S HN 0.597 nan 8.310 nan 0.000 0.493 280 N N 1.323 120.067 118.700 0.073 0.000 2.612 280 N HA 0.264 5.004 4.740 0.000 0.000 0.224 280 N C 0.987 176.536 175.510 0.065 0.000 1.051 280 N CA 0.797 53.869 53.050 0.037 0.000 0.889 280 N CB -0.850 37.623 38.487 -0.023 0.000 1.449 280 N HN 0.457 nan 8.380 nan 0.000 0.442 281 G N -0.594 108.250 108.800 0.074 0.000 2.634 281 G HA2 0.509 4.469 3.960 0.000 0.000 0.255 281 G HA3 0.509 4.469 3.960 0.000 0.000 0.255 281 G C 0.036 175.072 174.900 0.227 0.000 1.205 281 G CA 0.121 45.283 45.100 0.103 0.000 0.884 281 G HN 0.275 nan 8.290 nan 0.000 0.549 282 G N -1.585 107.333 108.800 0.197 0.000 2.658 282 G HA2 0.783 4.743 3.960 0.000 0.000 0.292 282 G HA3 0.783 4.743 3.960 0.000 0.000 0.292 282 G C -0.468 174.548 174.900 0.194 0.000 1.320 282 G CA 0.184 45.395 45.100 0.184 0.000 0.933 282 G HN 1.117 nan 8.290 nan 0.000 0.476 283 T N -2.922 111.723 114.554 0.153 0.000 2.778 283 T HA 0.391 4.741 4.350 0.000 0.000 0.293 283 T C 0.315 175.074 174.700 0.099 0.000 1.144 283 T CA -0.344 61.843 62.100 0.145 0.000 1.010 283 T CB 1.844 70.814 68.868 0.171 0.000 1.325 283 T HN 0.275 nan 8.240 nan 0.000 0.515 284 D N 0.223 120.684 120.400 0.101 0.000 2.271 284 D HA -0.059 4.581 4.640 0.000 0.000 0.207 284 D C 2.114 178.475 176.300 0.101 0.000 0.983 284 D CA 1.796 55.851 54.000 0.092 0.000 0.878 284 D CB -0.678 40.194 40.800 0.121 0.000 0.920 284 D HN 0.761 nan 8.370 nan 0.000 0.479 285 G N 0.280 109.139 108.800 0.098 0.000 2.469 285 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 285 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 285 G C 1.645 176.658 174.900 0.188 0.000 1.150 285 G CA 1.202 46.356 45.100 0.089 0.000 0.763 285 G HN 0.416 nan 8.290 nan 0.000 0.561 286 G N 1.107 110.017 108.800 0.182 0.000 2.453 286 G HA2 0.031 3.991 3.960 0.000 0.000 0.215 286 G HA3 0.031 3.991 3.960 0.000 0.000 0.215 286 G C 2.110 177.139 174.900 0.215 0.000 1.201 286 G CA 1.709 46.983 45.100 0.289 0.000 0.784 286 G HN 0.677 nan 8.290 nan 0.000 0.545 287 A N -0.037 122.846 122.820 0.106 0.000 1.908 287 A HA 0.039 4.359 4.320 0.000 0.000 0.218 287 A C 2.637 180.235 177.584 0.023 0.000 1.181 287 A CA 2.011 54.069 52.037 0.035 0.000 0.627 287 A CB -0.761 18.257 19.000 0.031 0.000 0.818 287 A HN 0.281 nan 8.150 nan 0.000 0.445 288 V N 1.308 121.272 119.914 0.083 0.000 2.255 288 V HA -0.297 3.823 4.120 0.000 0.000 0.247 288 V C 2.627 178.763 176.094 0.070 0.000 1.051 288 V CA 2.201 64.546 62.300 0.075 0.000 1.018 288 V CB -1.152 30.728 31.823 0.096 0.000 0.641 288 V HN 0.939 nan 8.190 nan 0.000 0.445 289 H N -0.826 118.253 119.070 0.015 0.000 2.521 289 H HA -0.033 4.523 4.556 0.000 0.000 0.286 289 H C 1.548 176.881 175.328 0.008 0.000 1.034 289 H CA 0.989 57.045 56.048 0.014 0.000 1.278 289 H CB -0.108 29.664 29.762 0.018 0.000 1.386 289 H HN 0.345 nan 8.280 nan 0.000 0.567 290 L N 2.247 123.154 121.223 -0.528 0.000 2.629 290 L HA 0.186 4.526 4.340 0.000 0.000 0.230 290 L C 0.253 177.016 176.870 -0.178 0.000 1.151 290 L CA 0.234 54.826 54.840 -0.414 0.000 0.924 290 L CB -0.368 41.440 42.059 -0.419 0.000 1.137 290 L HN 0.102 nan 8.230 nan 0.000 0.457 291 T N -0.247 114.240 114.554 -0.113 0.000 2.869 291 T HA 0.506 4.856 4.350 0.000 0.000 0.295 291 T C 1.115 175.783 174.700 -0.054 0.000 0.987 291 T CA 0.412 62.473 62.100 -0.065 0.000 1.109 291 T CB 1.286 70.129 68.868 -0.041 0.000 0.932 291 T HN 0.534 nan 8.240 nan 0.000 0.518 292 G N 3.275 112.047 108.800 -0.047 0.000 2.651 292 G HA2 -0.363 3.597 3.960 0.000 0.000 0.315 292 G HA3 -0.363 3.597 3.960 0.000 0.000 0.315 292 G C 1.061 175.938 174.900 -0.038 0.000 1.258 292 G CA 0.829 45.906 45.100 -0.038 0.000 1.002 292 G HN 1.194 nan 8.290 nan 0.000 0.551 293 T N -0.783 113.754 114.554 -0.028 0.000 3.163 293 T HA 0.565 4.915 4.350 0.000 0.000 0.252 293 T C 1.272 175.962 174.700 -0.017 0.000 1.056 293 T CA 1.132 63.217 62.100 -0.024 0.000 0.947 293 T CB 0.001 68.861 68.868 -0.014 0.000 1.016 293 T HN 2.670 nan 8.240 nan 0.000 0.554 294 G N 0.240 109.028 108.800 -0.020 0.000 2.906 294 G HA2 0.183 4.143 3.960 0.000 0.000 0.686 294 G HA3 0.183 4.143 3.960 0.000 0.000 0.686 294 G C -1.146 173.776 174.900 0.036 0.000 1.170 294 G CA -0.706 44.394 45.100 -0.001 0.000 0.775 294 G HN 0.637 nan 8.290 nan 0.000 0.630 295 V N 3.756 123.706 119.914 0.061 0.000 2.483 295 V HA 0.553 4.673 4.120 0.000 0.000 0.297 295 V C -1.987 174.176 176.094 0.114 0.000 1.027 295 V CA -1.706 60.637 62.300 0.073 0.000 0.855 295 V CB 2.258 34.114 31.823 0.056 0.000 0.995 295 V HN 0.668 nan 8.190 nan 0.000 0.424 296 P HA 0.192 nan 4.420 nan 0.000 0.261 296 P C -0.348 176.995 177.300 0.071 0.000 1.203 296 P CA 0.642 63.793 63.100 0.085 0.000 0.767 296 P CB 0.172 31.901 31.700 0.047 0.000 0.785 297 T N 4.236 118.830 114.554 0.066 0.000 2.912 297 T HA 0.688 5.038 4.350 0.000 0.000 0.299 297 T C -0.359 174.348 174.700 0.012 0.000 1.052 297 T CA -0.623 61.509 62.100 0.053 0.000 0.996 297 T CB 0.921 69.838 68.868 0.083 0.000 1.070 297 T HN 0.299 nan 8.240 nan 0.000 0.465 298 L N 0.036 121.273 121.223 0.023 0.000 2.409 298 L HA 1.011 5.351 4.340 0.000 0.000 0.255 298 L C -1.364 175.509 176.870 0.005 0.000 1.027 298 L CA -1.082 53.755 54.840 -0.005 0.000 0.834 298 L CB 1.421 43.482 42.059 0.003 0.000 1.426 298 L HN 0.394 nan 8.230 nan 0.000 0.411 302 P HA 0.536 nan 4.420 nan 0.000 0.279 302 P C 0.128 177.450 177.300 0.037 0.000 1.239 302 P CA -0.043 63.067 63.100 0.017 0.000 0.789 302 P CB 1.422 33.111 31.700 -0.018 0.000 0.933 303 A N 2.759 125.598 122.820 0.031 0.000 2.386 303 A HA 0.579 4.899 4.320 0.000 0.000 0.248 303 A C 0.546 178.148 177.584 0.031 0.000 1.082 303 A CA 0.149 52.208 52.037 0.036 0.000 0.789 303 A CB -0.346 18.665 19.000 0.018 0.000 1.025 303 A HN 0.682 nan 8.150 nan 0.000 0.490 304 T N -0.555 114.021 114.554 0.036 0.000 2.901 304 T HA 0.707 5.057 4.350 0.000 0.000 0.293 304 T C -0.426 174.255 174.700 -0.031 0.000 1.084 304 T CA -0.962 61.169 62.100 0.052 0.000 1.008 304 T CB 1.218 70.162 68.868 0.127 0.000 1.170 304 T HN 0.669 nan 8.240 nan 0.000 0.509 305 R N 1.286 121.739 120.500 -0.079 0.000 2.407 305 R HA 0.547 4.887 4.340 0.000 0.000 0.303 305 R C -0.271 175.844 176.300 -0.309 0.000 0.981 305 R CA -0.742 55.163 56.100 -0.326 0.000 0.905 305 R CB 0.471 30.502 30.300 -0.450 0.000 1.099 305 R HN 0.849 nan 8.270 nan 0.000 0.459 306 H N -0.591 118.434 119.070 -0.075 0.000 4.396 306 H HA -0.166 4.390 4.556 0.000 0.000 0.255 306 H C -0.010 175.270 175.328 -0.079 0.000 0.574 306 H CA 0.789 56.783 56.048 -0.090 0.000 0.744 306 H CB -0.818 28.881 29.762 -0.105 0.000 0.934 306 H HN 0.971 nan 8.280 nan 0.000 0.417 307 G N -1.343 107.480 108.800 0.038 0.000 2.404 307 G HA2 0.383 4.343 3.960 0.000 0.000 0.298 307 G HA3 0.383 4.343 3.960 0.000 0.000 0.298 307 G C -0.832 174.111 174.900 0.072 0.000 1.577 307 G CA -0.020 45.084 45.100 0.007 0.000 0.847 307 G HN 1.082 nan 8.290 nan 0.000 0.598 308 H N -1.795 117.273 119.070 -0.003 0.000 2.791 308 H HA -0.253 4.303 4.556 0.000 0.000 0.302 308 H C 0.871 176.179 175.328 -0.034 0.000 1.198 308 H CA 1.031 57.089 56.048 0.017 0.000 1.145 308 H CB -1.653 28.123 29.762 0.022 0.000 1.385 308 H HN 1.378 nan 8.280 nan 0.000 0.409 309 C N -4.342 114.898 119.300 -0.101 0.000 3.275 309 C HA 0.813 5.273 4.460 0.000 0.000 0.373 309 C C 1.972 176.360 174.990 -1.002 0.000 1.934 309 C CA -0.174 58.538 59.018 -0.510 0.000 1.228 309 C CB 0.939 28.511 27.740 -0.279 0.000 2.317 309 C HN 0.294 nan 8.230 nan 0.000 0.437 310 A N 0.519 122.620 122.820 -1.198 0.000 1.978 310 A HA 0.446 4.766 4.320 0.000 0.000 0.220 310 A C 1.093 178.426 177.584 -0.418 0.000 1.170 310 A CA 2.159 53.657 52.037 -0.899 0.000 0.636 310 A CB -0.760 17.971 19.000 -0.449 0.000 0.810 310 A HN 2.407 nan 8.150 nan 0.000 0.448 311 A N -1.755 120.848 122.820 -0.361 0.000 2.566 311 A HA 0.633 4.953 4.320 0.000 0.000 0.297 311 A C -0.345 177.079 177.584 -0.267 0.000 1.059 311 A CA -0.162 51.683 52.037 -0.320 0.000 0.691 311 A CB 0.911 19.746 19.000 -0.274 0.000 1.282 311 A HN 0.229 nan 8.150 nan 0.000 0.401 312 S N 0.278 115.757 115.700 -0.369 0.000 2.704 312 S HA 0.822 5.292 4.470 0.000 0.000 0.305 312 S C -0.483 174.009 174.600 -0.180 0.000 1.107 312 S CA -0.426 57.668 58.200 -0.176 0.000 0.993 312 S CB 1.171 64.338 63.200 -0.055 0.000 1.110 312 S HN 0.567 nan 8.310 nan 0.000 0.534 313 I N 1.194 121.823 120.570 0.100 0.000 2.498 313 I HA 0.685 4.855 4.170 0.000 0.000 0.290 313 I C -0.237 176.034 176.117 0.256 0.000 1.032 313 I CA -0.525 60.882 61.300 0.179 0.000 1.073 313 I CB 1.798 39.866 38.000 0.115 0.000 1.251 313 I HN 0.694 nan 8.210 nan 0.000 0.426 314 A N 4.505 127.505 122.820 0.300 0.000 2.479 314 A HA 0.558 4.878 4.320 0.000 0.000 0.296 314 A C -1.465 176.146 177.584 0.046 0.000 1.121 314 A CA -0.585 51.525 52.037 0.121 0.000 0.743 314 A CB 1.781 20.772 19.000 -0.015 0.000 1.323 314 A HN 0.704 nan 8.150 nan 0.000 0.415 315 D N 0.784 121.183 120.400 -0.002 0.000 2.233 315 D HA 0.237 4.877 4.640 0.000 0.000 0.240 315 D C 0.800 177.080 176.300 -0.033 0.000 1.074 315 D CA -0.406 53.588 54.000 -0.009 0.000 0.838 315 D CB 1.571 42.359 40.800 -0.019 0.000 1.124 315 D HN 0.426 nan 8.370 nan 0.000 0.475 316 C N 3.799 123.083 119.300 -0.026 0.000 2.413 316 C HA -0.100 4.360 4.460 0.000 0.000 0.277 316 C C 2.608 177.582 174.990 -0.027 0.000 1.265 316 C CA 0.387 59.382 59.018 -0.040 0.000 1.752 316 C CB -0.891 26.838 27.740 -0.017 0.000 1.998 316 C HN 0.734 nan 8.230 nan 0.000 0.489 317 R N 1.038 121.529 120.500 -0.015 0.000 2.083 317 R HA -0.162 4.178 4.340 0.000 0.000 0.237 317 R C 1.684 177.973 176.300 -0.018 0.000 1.137 317 R CA 2.130 58.223 56.100 -0.012 0.000 0.951 317 R CB -0.403 29.890 30.300 -0.012 0.000 0.851 317 R HN 0.472 nan 8.270 nan 0.000 0.434 318 D N 0.345 120.729 120.400 -0.026 0.000 2.123 318 D HA -0.181 4.459 4.640 0.000 0.000 0.196 318 D C 1.888 178.174 176.300 -0.023 0.000 0.992 318 D CA 1.436 55.420 54.000 -0.026 0.000 0.833 318 D CB -0.167 40.614 40.800 -0.031 0.000 0.954 318 D HN 0.360 nan 8.370 nan 0.000 0.455 319 I N 0.281 120.829 120.570 -0.037 0.000 2.202 319 I HA -0.206 3.964 4.170 0.000 0.000 0.242 319 I C 2.389 178.516 176.117 0.015 0.000 1.091 319 I CA 0.609 61.889 61.300 -0.034 0.000 1.368 319 I CB -0.145 37.786 38.000 -0.115 0.000 1.058 319 I HN -0.032 nan 8.210 nan 0.000 0.410 320 L N -0.017 121.215 121.223 0.014 0.000 2.083 320 L HA -0.171 4.170 4.340 0.000 0.000 0.209 320 L C 1.541 178.421 176.870 0.017 0.000 1.083 320 L CA 0.982 55.841 54.840 0.031 0.000 0.752 320 L CB -0.527 41.546 42.059 0.024 0.000 0.899 320 L HN 0.343 nan 8.230 nan 0.000 0.433 324 Q N 0.969 120.771 119.800 0.003 0.000 2.050 324 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 324 Q C 2.193 178.180 176.000 -0.022 0.000 0.980 324 Q CA 1.660 57.458 55.803 -0.009 0.000 0.840 324 Q CB 0.058 28.789 28.738 -0.012 0.000 0.898 324 Q HN 0.285 nan 8.270 nan 0.000 0.424 325 L N 0.653 121.860 121.223 -0.027 0.000 2.046 325 L HA -0.149 4.191 4.340 0.000 0.000 0.208 325 L C 2.033 178.882 176.870 -0.035 0.000 1.077 325 L CA 1.536 56.348 54.840 -0.046 0.000 0.747 325 L CB -0.512 41.517 42.059 -0.050 0.000 0.896 325 L HN 0.306 nan 8.230 nan 0.000 0.432 326 L N -1.386 119.833 121.223 -0.008 0.000 2.017 326 L HA -0.222 4.118 4.340 0.000 0.000 0.208 326 L C 2.719 179.597 176.870 0.014 0.000 1.073 326 L CA 1.597 56.444 54.840 0.011 0.000 0.745 326 L CB -0.918 41.154 42.059 0.022 0.000 0.894 326 L HN 0.360 nan 8.230 nan 0.000 0.432 327 S N -0.310 115.393 115.700 0.005 0.000 2.365 327 S HA -0.255 4.215 4.470 0.000 0.000 0.225 327 S C 2.106 176.708 174.600 0.003 0.000 1.039 327 S CA 1.498 59.700 58.200 0.004 0.000 1.033 327 S CB -0.177 63.021 63.200 -0.003 0.000 0.887 327 S HN 0.443 nan 8.310 nan 0.000 0.447 328 A N 1.248 124.058 122.820 -0.016 0.000 1.930 328 A HA 0.104 4.424 4.320 0.000 0.000 0.217 328 A C 2.246 179.816 177.584 -0.022 0.000 1.175 328 A CA 1.338 53.357 52.037 -0.029 0.000 0.627 328 A CB -0.750 18.211 19.000 -0.064 0.000 0.815 328 A HN 0.582 nan 8.150 nan 0.000 0.443 329 L N -0.724 120.481 121.223 -0.030 0.000 2.046 329 L HA -0.186 4.154 4.340 0.000 0.000 0.208 329 L C 2.482 179.470 176.870 0.197 0.000 1.077 329 L CA 1.306 56.167 54.840 0.036 0.000 0.747 329 L CB -0.527 41.559 42.059 0.045 0.000 0.896 329 L HN 0.367 nan 8.230 nan 0.000 0.432 330 I N -0.538 120.101 120.570 0.115 0.000 2.252 330 I HA -0.298 3.873 4.170 0.000 0.000 0.245 330 I C 2.446 178.620 176.117 0.094 0.000 1.102 330 I CA 1.299 62.661 61.300 0.105 0.000 1.385 330 I CB -0.162 37.875 38.000 0.060 0.000 1.064 330 I HN 0.326 nan 8.210 nan 0.000 0.414 331 Q N 0.131 119.974 119.800 0.073 0.000 2.436 331 Q HA -0.093 4.247 4.340 0.000 0.000 0.209 331 Q C 1.633 177.687 176.000 0.091 0.000 0.965 331 Q CA 0.764 56.602 55.803 0.058 0.000 0.910 331 Q CB 0.090 28.846 28.738 0.031 0.000 0.980 331 Q HN 0.464 nan 8.270 nan 0.000 0.491 332 R N -0.624 119.974 120.500 0.164 0.000 2.437 332 R HA 0.124 4.464 4.340 0.000 0.000 0.257 332 R C -0.297 176.165 176.300 0.270 0.000 0.927 332 R CA -0.250 55.999 56.100 0.249 0.000 1.078 332 R CB 0.622 31.133 30.300 0.351 0.000 1.161 332 R HN -0.013 nan 8.270 nan 0.000 0.529 333 L N 3.023 124.360 121.223 0.190 0.000 2.423 333 L HA 0.108 4.448 4.340 0.000 0.000 0.249 333 L C 0.282 177.140 176.870 -0.020 0.000 1.276 333 L CA 0.261 55.129 54.840 0.047 0.000 1.199 333 L CB -0.434 41.671 42.059 0.077 0.000 1.407 333 L HN 0.114 nan 8.230 nan 0.000 0.410 334 T N -2.041 112.487 114.554 -0.042 0.000 2.849 334 T HA 0.207 4.557 4.350 0.000 0.000 0.284 334 T C 1.388 176.042 174.700 -0.077 0.000 1.004 334 T CA -0.556 61.519 62.100 -0.041 0.000 1.021 334 T CB 1.316 70.168 68.868 -0.026 0.000 1.013 334 T HN 0.396 nan 8.240 nan 0.000 0.527 335 R N 0.809 121.277 120.500 -0.053 0.000 2.096 335 R HA -0.162 4.178 4.340 0.000 0.000 0.240 335 R C 2.189 178.442 176.300 -0.079 0.000 1.139 335 R CA 2.134 58.200 56.100 -0.057 0.000 0.952 335 R CB -0.990 29.289 30.300 -0.035 0.000 0.854 335 R HN 0.826 nan 8.270 nan 0.000 0.436 336 E N -0.715 119.440 120.200 -0.074 0.000 2.106 336 E HA -0.098 4.252 4.350 0.000 0.000 0.192 336 E C 1.719 178.241 176.600 -0.130 0.000 0.984 336 E CA 2.002 58.352 56.400 -0.083 0.000 0.806 336 E CB -0.453 29.212 29.700 -0.058 0.000 0.750 336 E HN 0.416 nan 8.360 nan 0.000 0.458 337 T N 0.206 114.659 114.554 -0.169 0.000 2.674 337 T HA -0.163 4.187 4.350 0.000 0.000 0.265 337 T C 1.935 176.424 174.700 -0.352 0.000 1.039 337 T CA 2.027 63.945 62.100 -0.303 0.000 1.150 337 T CB -0.582 68.041 68.868 -0.409 0.000 0.864 337 T HN 0.265 nan 8.240 nan 0.000 0.427 338 V N 0.730 120.474 119.914 -0.283 0.000 2.626 338 V HA -0.075 4.045 4.120 0.000 0.000 0.252 338 V C 2.282 178.265 176.094 -0.185 0.000 1.067 338 V CA 1.314 63.469 62.300 -0.243 0.000 1.081 338 V CB -0.938 30.784 31.823 -0.169 0.000 0.686 338 V HN 0.336 nan 8.190 nan 0.000 0.468 339 V N 0.285 120.108 119.914 -0.152 0.000 2.358 339 V HA -0.279 3.841 4.120 0.000 0.000 0.246 339 V C 2.742 178.741 176.094 -0.158 0.000 1.047 339 V CA 2.631 64.854 62.300 -0.127 0.000 1.035 339 V CB -0.773 30.994 31.823 -0.093 0.000 0.658 339 V HN 0.639 nan 8.190 nan 0.000 0.452 340 Q N -0.536 119.160 119.800 -0.173 0.000 2.119 340 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 340 Q C 2.056 177.928 176.000 -0.215 0.000 0.972 340 Q CA 1.316 57.014 55.803 -0.174 0.000 0.847 340 Q CB -0.062 28.581 28.738 -0.159 0.000 0.903 340 Q HN 0.593 nan 8.270 nan 0.000 0.433 341 L N -0.792 120.279 121.223 -0.253 0.000 2.552 341 L HA -0.006 4.334 4.340 0.000 0.000 0.227 341 L C 1.679 178.376 176.870 -0.288 0.000 1.146 341 L CA 0.748 55.437 54.840 -0.252 0.000 0.858 341 L CB 0.125 42.016 42.059 -0.280 0.000 0.969 341 L HN 0.101 nan 8.230 nan 0.000 0.451 342 T N -2.119 112.243 114.554 -0.319 0.000 3.200 342 T HA 0.060 4.410 4.350 0.000 0.000 0.284 342 T C -0.048 174.290 174.700 -0.603 0.000 1.009 342 T CA -0.421 61.413 62.100 -0.445 0.000 0.907 342 T CB -0.105 68.653 68.868 -0.182 0.000 1.120 342 T HN -0.026 nan 8.240 nan 0.000 0.534 343 D N 0.585 120.681 120.400 -0.506 0.000 2.347 343 D HA 0.259 4.899 4.640 0.000 0.000 0.235 343 D C 0.130 176.178 176.300 -0.420 0.000 1.149 343 D CA -0.677 53.120 54.000 -0.339 0.000 0.850 343 D CB 0.405 41.097 40.800 -0.181 0.000 1.061 343 D HN 0.302 nan 8.370 nan 0.000 0.487 344 F N 2.047 121.989 119.950 -0.014 0.000 2.727 344 F HA 0.253 4.780 4.527 0.000 0.000 0.302 344 F C 1.613 177.409 175.800 -0.008 0.000 1.097 344 F CA -0.448 57.546 58.000 -0.009 0.000 1.330 344 F CB 0.267 39.263 39.000 -0.007 0.000 1.084 344 F HN 0.023 nan 8.300 nan 0.000 0.578 345 R N 0.000 120.564 120.500 0.107 0.000 2.786 345 R HA 0.000 4.340 4.340 0.000 0.000 0.208 345 R CA 0.000 56.138 56.100 0.064 0.000 0.921 345 R CB 0.000 30.319 30.300 0.031 0.000 0.687 345 R HN 0.000 nan 8.270 nan 0.000 0.535