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 3njt_1_A DATA FIRST_RESID 3 DATA SEQUENCE SLLPGARDLN RIDDRQRKEQ LQRDIERAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH AVDLDFGVEG RLFDPAPLVQ DYLNRPLDNE QLFLLVKALS DATA SEQUENCE AALYDRGYAT SIVTFVPPGV VDGVLKLKVE WGRIKGWLID GKPLEGTRDR DATA SEQUENCE MMVFSAMPGW QDKVLNVFDI DQAIYNINNG GKTGNITIVP ADEYGYSYLD DATA SEQUENCE LQLQRRALPR VSLGMDNSXX XXXXXXRYKY NASVTANDLL GLNDTLGLYI DATA SEQUENCE GNRYYRDAGH DAERNYDLMY SVPLGRTRLD LQTGYSTYRN LLXXXXXXXQ DATA SEQUENCE SAGNSRSFGL KATRLLYRDT RSQFSVYGGL KLRQNKNYLX XXXXXXXXKH DATA SEQUENCE YSDVTVGMQY STQRGANAYF GDLSFTRGVG VXXXXXXXXX XXXXXGNVSR DATA SEQUENCE FNGSLAWTRY MALAGQPIQW ASQLGFQYSR QQLLNSYQIX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XVYLSNTLTV PVQFSLLGKQ ASVAPFVGAD VGALKSNHPD DATA SEQUENCE ARTIRMAGLA AGVRFDLPYA RMSFTYSKPX XXXXXXXXXX PVWLYINAGL DATA SEQUENCE SF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.569 174.600 -0.051 0.000 1.055 3 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 3 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 4 L N 0.824 122.024 121.223 -0.038 0.000 1.970 4 L HA 0.677 5.105 4.340 0.147 0.000 0.212 4 L C 2.268 179.061 176.870 -0.128 0.000 1.071 4 L CA 3.212 58.020 54.840 -0.053 0.000 0.751 4 L CB -1.764 40.295 42.059 -0.000 0.000 0.889 4 L HN 1.851 nan 8.230 nan 0.000 0.432 5 L N -3.163 117.916 121.223 -0.240 0.000 3.132 5 L HA 0.710 5.138 4.340 0.147 0.000 0.333 5 L C -0.976 175.481 176.870 -0.689 0.000 1.293 5 L CA 0.280 54.848 54.840 -0.453 0.000 0.809 5 L CB -0.585 41.155 42.059 -0.531 0.000 1.244 5 L HN 0.322 nan 8.230 nan 0.000 0.586 6 P HA 0.474 nan 4.420 nan 0.000 0.220 6 P C 1.215 178.389 177.300 -0.210 0.000 1.793 6 P CA 0.890 63.837 63.100 -0.255 0.000 0.917 6 P CB -0.447 31.191 31.700 -0.102 0.000 1.755 7 G N -0.456 108.184 108.800 -0.266 0.000 3.026 7 G HA2 0.239 4.287 3.960 0.147 0.000 0.208 7 G HA3 0.239 4.287 3.960 0.147 0.000 0.208 7 G C 1.370 176.170 174.900 -0.166 0.000 1.169 7 G CA 1.142 46.128 45.100 -0.190 0.000 0.788 7 G HN 0.543 nan 8.290 nan 0.000 0.533 8 A N 0.461 123.177 122.820 -0.173 0.000 2.067 8 A HA 0.275 4.683 4.320 0.147 0.000 0.217 8 A C 2.557 180.081 177.584 -0.099 0.000 1.156 8 A CA 1.562 53.528 52.037 -0.118 0.000 0.683 8 A CB -0.362 18.594 19.000 -0.073 0.000 0.808 8 A HN 0.427 nan 8.150 nan 0.000 0.455 9 R N -0.698 119.740 120.500 -0.102 0.000 2.285 9 R HA 0.085 4.513 4.340 0.147 0.000 0.213 9 R C 1.531 177.766 176.300 -0.107 0.000 1.068 9 R CA 1.993 58.035 56.100 -0.096 0.000 1.004 9 R CB -1.969 28.272 30.300 -0.098 0.000 0.873 9 R HN 0.805 nan 8.270 nan 0.000 0.467 10 D N -1.279 119.053 120.400 -0.113 0.000 2.366 10 D HA 0.433 5.161 4.640 0.147 0.000 0.205 10 D C 2.207 178.440 176.300 -0.112 0.000 1.022 10 D CA 0.833 54.764 54.000 -0.116 0.000 0.868 10 D CB -0.118 40.613 40.800 -0.115 0.000 0.953 10 D HN 0.508 nan 8.370 nan 0.000 0.514 11 L N 0.055 121.214 121.223 -0.107 0.000 2.131 11 L HA 0.075 4.503 4.340 0.147 0.000 0.206 11 L C 2.288 179.094 176.870 -0.107 0.000 1.087 11 L CA 1.839 56.616 54.840 -0.105 0.000 0.767 11 L CB -1.434 40.564 42.059 -0.101 0.000 0.917 11 L HN 0.328 nan 8.230 nan 0.000 0.441 12 N N -0.417 118.223 118.700 -0.101 0.000 2.094 12 N HA -0.245 4.583 4.740 0.147 0.000 0.191 12 N C 2.156 177.599 175.510 -0.111 0.000 1.023 12 N CA 1.818 54.810 53.050 -0.096 0.000 0.857 12 N CB -0.094 38.340 38.487 -0.088 0.000 1.013 12 N HN 0.602 nan 8.380 nan 0.000 0.426 13 R N 1.138 121.564 120.500 -0.123 0.000 2.057 13 R HA -0.008 4.420 4.340 0.147 0.000 0.229 13 R C 2.358 178.572 176.300 -0.144 0.000 1.136 13 R CA 0.993 57.008 56.100 -0.142 0.000 0.952 13 R CB -0.779 29.423 30.300 -0.163 0.000 0.848 13 R HN 0.364 nan 8.270 nan 0.000 0.430 14 I N -0.533 119.956 120.570 -0.135 0.000 2.315 14 I HA -0.207 4.051 4.170 0.147 0.000 0.251 14 I C 1.298 177.329 176.117 -0.145 0.000 1.125 14 I CA 1.855 63.075 61.300 -0.133 0.000 1.392 14 I CB -0.479 37.454 38.000 -0.112 0.000 1.065 14 I HN 0.037 nan 8.210 nan 0.000 0.424 15 D N 1.485 121.798 120.400 -0.145 0.000 2.088 15 D HA -0.186 4.542 4.640 0.147 0.000 0.196 15 D C 1.814 178.021 176.300 -0.155 0.000 0.983 15 D CA 2.019 55.921 54.000 -0.164 0.000 0.846 15 D CB -0.548 40.168 40.800 -0.140 0.000 0.992 15 D HN 0.432 nan 8.370 nan 0.000 0.448 16 D N -0.240 120.080 120.400 -0.133 0.000 2.191 16 D HA -0.201 4.527 4.640 0.147 0.000 0.190 16 D C 2.202 178.421 176.300 -0.134 0.000 1.007 16 D CA 1.367 55.292 54.000 -0.124 0.000 0.865 16 D CB 0.077 40.806 40.800 -0.119 0.000 0.929 16 D HN 0.138 nan 8.370 nan 0.000 0.447 17 R N -0.012 120.402 120.500 -0.144 0.000 2.064 17 R HA -0.076 4.352 4.340 0.147 0.000 0.228 17 R C 2.431 178.642 176.300 -0.149 0.000 1.144 17 R CA 1.007 57.019 56.100 -0.147 0.000 0.932 17 R CB -0.618 29.589 30.300 -0.155 0.000 0.833 17 R HN 0.299 nan 8.270 nan 0.000 0.429 18 Q N 0.364 120.071 119.800 -0.154 0.000 2.325 18 Q HA -0.180 4.248 4.340 0.147 0.000 0.211 18 Q C 2.124 178.029 176.000 -0.159 0.000 0.988 18 Q CA 1.436 57.145 55.803 -0.157 0.000 0.887 18 Q CB -0.029 28.608 28.738 -0.167 0.000 0.915 18 Q HN 0.248 nan 8.270 nan 0.000 0.440 19 R N -0.115 120.290 120.500 -0.158 0.000 2.075 19 R HA -0.046 4.382 4.340 0.147 0.000 0.226 19 R C 2.065 178.284 176.300 -0.135 0.000 1.114 19 R CA 0.958 56.971 56.100 -0.144 0.000 0.972 19 R CB 0.000 30.220 30.300 -0.134 0.000 0.869 19 R HN 0.002 nan 8.270 nan 0.000 0.437 20 K N 0.648 120.963 120.400 -0.141 0.000 2.432 20 K HA -0.084 4.324 4.320 0.147 0.000 0.196 20 K C 0.881 177.358 176.600 -0.205 0.000 1.038 20 K CA 0.853 57.047 56.287 -0.156 0.000 0.986 20 K CB 0.394 32.814 32.500 -0.133 0.000 0.782 20 K HN 0.072 nan 8.250 nan 0.000 0.485 21 E N 0.565 120.655 120.200 -0.183 0.000 2.230 21 E HA -0.090 4.348 4.350 0.147 0.000 0.192 21 E C 1.768 178.263 176.600 -0.175 0.000 0.987 21 E CA 0.676 56.960 56.400 -0.194 0.000 0.841 21 E CB 0.138 29.737 29.700 -0.169 0.000 0.783 21 E HN 0.420 nan 8.360 nan 0.000 0.481 22 Q N 0.358 120.071 119.800 -0.145 0.000 2.083 22 Q HA 0.018 4.446 4.340 0.147 0.000 0.198 22 Q C 2.402 178.335 176.000 -0.111 0.000 0.969 22 Q CA 0.673 56.409 55.803 -0.111 0.000 0.838 22 Q CB 0.036 28.719 28.738 -0.092 0.000 0.900 22 Q HN 0.220 nan 8.270 nan 0.000 0.436 23 L N 0.443 121.589 121.223 -0.128 0.000 2.042 23 L HA -0.273 4.155 4.340 0.147 0.000 0.210 23 L C 2.353 179.126 176.870 -0.162 0.000 1.076 23 L CA 1.421 56.195 54.840 -0.109 0.000 0.749 23 L CB -0.420 41.580 42.059 -0.099 0.000 0.893 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 Q N -0.212 119.395 119.800 -0.322 0.000 1.941 24 Q HA -0.191 4.237 4.340 0.147 0.000 0.201 24 Q C 2.592 178.473 176.000 -0.199 0.000 0.982 24 Q CA 2.709 58.255 55.803 -0.428 0.000 0.839 24 Q CB -0.525 27.905 28.738 -0.513 0.000 0.904 24 Q HN 0.395 nan 8.270 nan 0.000 0.427 25 R N 0.629 121.029 120.500 -0.168 0.000 2.178 25 R HA -0.271 4.157 4.340 0.147 0.000 0.257 25 R C 1.852 178.121 176.300 -0.052 0.000 1.163 25 R CA 2.830 58.865 56.100 -0.108 0.000 0.981 25 R CB -2.454 27.784 30.300 -0.103 0.000 0.878 25 R HN 0.706 nan 8.270 nan 0.000 0.454 26 D N -0.480 119.902 120.400 -0.030 0.000 2.084 26 D HA 0.176 4.904 4.640 0.147 0.000 0.199 26 D C 2.487 178.830 176.300 0.070 0.000 0.981 26 D CA 2.752 56.780 54.000 0.047 0.000 0.841 26 D CB -0.845 39.996 40.800 0.068 0.000 0.997 26 D HN 0.947 nan 8.370 nan 0.000 0.454 27 I N 0.967 121.581 120.570 0.073 0.000 2.399 27 I HA 0.240 4.498 4.170 0.147 0.000 0.254 27 I C 2.611 178.770 176.117 0.070 0.000 1.146 27 I CA 2.998 64.362 61.300 0.107 0.000 1.412 27 I CB -1.809 36.350 38.000 0.265 0.000 1.076 27 I HN 0.661 nan 8.210 nan 0.000 0.432 28 E N 0.500 120.722 120.200 0.037 0.000 2.140 28 E HA 0.374 4.811 4.350 0.147 0.000 0.191 28 E C 1.836 178.434 176.600 -0.003 0.000 0.973 28 E CA 0.793 57.206 56.400 0.022 0.000 0.829 28 E CB -0.473 29.220 29.700 -0.012 0.000 0.781 28 E HN 1.209 nan 8.360 nan 0.000 0.466 29 R N 0.425 120.920 120.500 -0.009 0.000 2.278 29 R HA 0.831 5.259 4.340 0.147 0.000 0.322 29 R C 0.247 176.551 176.300 0.007 0.000 1.058 29 R CA 0.105 56.201 56.100 -0.007 0.000 0.991 29 R CB 0.021 30.310 30.300 -0.018 0.000 1.140 29 R HN 0.803 nan 8.270 nan 0.000 0.518 63 A N 3.713 126.358 122.820 -0.290 0.000 2.532 63 A HA 0.740 5.148 4.320 0.147 0.000 0.290 63 A C -1.192 176.226 177.584 -0.277 0.000 1.143 63 A CA -0.474 51.440 52.037 -0.206 0.000 0.728 63 A CB 2.104 21.067 19.000 -0.062 0.000 1.317 63 A HN 0.257 nan 8.150 nan 0.000 0.414 64 V N 2.120 121.933 119.914 -0.169 0.000 2.495 64 V HA 0.528 4.736 4.120 0.147 0.000 0.298 64 V C -1.359 174.677 176.094 -0.097 0.000 1.031 64 V CA -0.536 61.677 62.300 -0.145 0.000 0.871 64 V CB 1.632 33.378 31.823 -0.129 0.000 0.988 64 V HN 0.997 nan 8.190 nan 0.000 0.432 65 D N 3.979 124.326 120.400 -0.089 0.000 2.505 65 D HA 0.400 5.128 4.640 0.147 0.000 0.249 65 D C -0.703 175.546 176.300 -0.084 0.000 1.082 65 D CA -0.577 53.390 54.000 -0.056 0.000 0.839 65 D CB 1.909 42.692 40.800 -0.029 0.000 1.317 65 D HN 0.291 nan 8.370 nan 0.000 0.497 66 L N 1.673 122.851 121.223 -0.075 0.000 2.265 66 L HA 0.238 4.666 4.340 0.147 0.000 0.288 66 L C -0.337 176.455 176.870 -0.130 0.000 1.058 66 L CA -0.375 54.343 54.840 -0.203 0.000 0.809 66 L CB 1.330 43.178 42.059 -0.351 0.000 1.179 66 L HN 0.591 nan 8.230 nan 0.000 0.429 67 D N 5.346 125.640 120.400 -0.176 0.000 2.468 67 D HA 0.145 4.873 4.640 0.147 0.000 0.218 67 D C -0.292 175.956 176.300 -0.086 0.000 1.155 67 D CA -0.204 53.764 54.000 -0.053 0.000 0.924 67 D CB -0.005 40.766 40.800 -0.048 0.000 1.029 67 D HN 0.046 nan 8.370 nan 0.000 0.515 68 F N 1.447 121.402 119.950 0.008 0.000 2.444 68 F HA 0.427 5.041 4.527 0.146 0.000 0.331 68 F C 1.849 177.749 175.800 0.167 0.000 1.167 68 F CA 0.182 58.238 58.000 0.092 0.000 1.262 68 F CB 0.856 39.919 39.000 0.106 0.000 1.196 68 F HN 0.314 nan 8.300 nan 0.000 0.583 69 G N 0.263 109.391 108.800 0.546 0.000 2.504 69 G HA2 0.310 4.358 3.960 0.147 0.000 0.257 69 G HA3 0.310 4.358 3.960 0.147 0.000 0.257 69 G C 0.685 175.691 174.900 0.178 0.000 1.451 69 G CA -0.219 45.076 45.100 0.326 0.000 1.059 69 G HN 0.525 nan 8.290 nan 0.000 0.550 70 V N -0.882 119.076 119.914 0.074 0.000 3.141 70 V HA -0.013 4.195 4.120 0.147 0.000 0.265 70 V C 2.339 178.418 176.094 -0.024 0.000 1.126 70 V CA 1.838 64.155 62.300 0.030 0.000 1.141 70 V CB -0.714 31.113 31.823 0.007 0.000 0.743 70 V HN 0.623 nan 8.190 nan 0.000 0.492 71 E N 1.703 121.820 120.200 -0.137 0.000 2.085 71 E HA 0.006 4.444 4.350 0.147 0.000 0.194 71 E C 1.276 177.844 176.600 -0.053 0.000 0.994 71 E CA 1.333 57.571 56.400 -0.270 0.000 0.801 71 E CB -0.236 28.954 29.700 -0.850 0.000 0.743 71 E HN 0.681 nan 8.360 nan 0.000 0.453 72 G N -1.121 107.700 108.800 0.034 0.000 2.643 72 G HA2 0.236 4.284 3.960 0.147 0.000 0.305 72 G HA3 0.236 4.284 3.960 0.147 0.000 0.305 72 G C -0.095 174.876 174.900 0.117 0.000 1.387 72 G CA -0.515 44.788 45.100 0.339 0.000 0.982 72 G HN 0.047 nan 8.290 nan 0.000 0.501 73 R N 1.313 121.850 120.500 0.062 0.000 2.105 73 R HA 0.068 4.496 4.340 0.147 0.000 0.239 73 R C 0.194 176.463 176.300 -0.052 0.000 1.135 73 R CA 1.217 57.330 56.100 0.022 0.000 0.967 73 R CB -0.116 30.183 30.300 -0.001 0.000 0.861 73 R HN 0.487 nan 8.270 nan 0.000 0.442 74 L N -2.933 118.210 121.223 -0.133 0.000 2.720 74 L HA 0.223 4.651 4.340 0.147 0.000 0.261 74 L C -0.721 176.022 176.870 -0.212 0.000 1.046 74 L CA -0.836 53.668 54.840 -0.560 0.000 0.886 74 L CB 1.696 43.525 42.059 -0.384 0.000 1.493 74 L HN -0.084 nan 8.230 nan 0.000 0.407 75 F N -0.618 118.681 119.950 -1.085 0.000 2.531 75 F HA 0.180 4.796 4.527 0.147 0.000 0.273 75 F C 0.526 176.241 175.800 -0.141 0.000 0.960 75 F CA -0.103 57.686 58.000 -0.351 0.000 1.207 75 F CB 0.508 39.473 39.000 -0.057 0.000 1.012 75 F HN 0.455 nan 8.300 nan 0.000 0.738 76 D N -0.346 120.146 120.400 0.153 0.000 2.523 76 D HA 0.421 5.149 4.640 0.147 0.000 0.236 76 D C -2.869 173.528 176.300 0.162 0.000 1.094 76 D CA -1.580 52.518 54.000 0.163 0.000 0.942 76 D CB 2.023 42.953 40.800 0.218 0.000 1.447 76 D HN -0.104 nan 8.370 nan 0.000 0.479 77 P HA 0.426 nan 4.420 nan 0.000 0.328 77 P C -0.309 177.044 177.300 0.088 0.000 1.305 77 P CA -0.269 62.884 63.100 0.089 0.000 0.745 77 P CB 0.461 32.189 31.700 0.048 0.000 1.462 78 A N -0.968 121.883 122.820 0.052 0.000 2.538 78 A HA 0.284 4.692 4.320 0.147 0.000 0.269 78 A C -1.387 176.205 177.584 0.013 0.000 1.231 78 A CA -0.219 51.831 52.037 0.021 0.000 0.948 78 A CB -1.207 17.797 19.000 0.008 0.000 1.110 78 A HN 0.292 nan 8.150 nan 0.000 0.529 79 P HA -0.153 nan 4.420 nan 0.000 0.219 79 P C 1.384 178.706 177.300 0.037 0.000 1.146 79 P CA 0.955 64.075 63.100 0.034 0.000 0.808 79 P CB -0.086 31.636 31.700 0.036 0.000 0.779 80 L N -1.677 119.557 121.223 0.019 0.000 2.079 80 L HA -0.144 4.283 4.340 0.147 0.000 0.210 80 L C 2.190 179.053 176.870 -0.012 0.000 1.081 80 L CA 1.289 56.136 54.840 0.012 0.000 0.752 80 L CB -1.497 40.546 42.059 -0.026 0.000 0.896 80 L HN -0.168 nan 8.230 nan 0.000 0.433 81 V N 0.737 120.610 119.914 -0.070 0.000 3.078 81 V HA -0.224 3.984 4.120 0.147 0.000 0.265 81 V C 2.618 178.764 176.094 0.087 0.000 1.122 81 V CA 1.520 63.760 62.300 -0.101 0.000 1.141 81 V CB -0.921 30.843 31.823 -0.098 0.000 0.735 81 V HN 0.664 nan 8.190 nan 0.000 0.498 82 Q N 0.718 120.575 119.800 0.095 0.000 2.096 82 Q HA -0.308 4.120 4.340 0.147 0.000 0.204 82 Q C 1.937 178.033 176.000 0.160 0.000 0.982 82 Q CA 2.253 58.121 55.803 0.110 0.000 0.850 82 Q CB -0.618 28.168 28.738 0.081 0.000 0.901 82 Q HN 0.608 nan 8.270 nan 0.000 0.422 83 D N 0.258 120.793 120.400 0.223 0.000 2.144 83 D HA -0.188 4.540 4.640 0.147 0.000 0.199 83 D C 1.017 177.439 176.300 0.203 0.000 0.984 83 D CA 1.001 55.118 54.000 0.195 0.000 0.834 83 D CB -0.146 40.758 40.800 0.172 0.000 0.955 83 D HN 0.437 nan 8.370 nan 0.000 0.465 84 Y N 0.557 120.886 120.300 0.049 0.000 2.529 84 Y HA 0.197 4.835 4.550 0.147 0.000 0.290 84 Y C 2.159 178.117 175.900 0.098 0.000 1.177 84 Y CA -0.149 57.989 58.100 0.062 0.000 1.305 84 Y CB -0.514 37.986 38.460 0.066 0.000 1.047 84 Y HN -0.019 nan 8.280 nan 0.000 0.522 85 L N -0.054 121.320 121.223 0.251 0.000 2.046 85 L HA -0.250 4.178 4.340 0.147 0.000 0.208 85 L C 0.773 177.731 176.870 0.147 0.000 1.077 85 L CA 1.638 56.636 54.840 0.263 0.000 0.747 85 L CB -0.207 41.977 42.059 0.207 0.000 0.896 85 L HN 0.228 nan 8.230 nan 0.000 0.432 86 N N -0.889 117.819 118.700 0.013 0.000 2.238 86 N HA 0.091 4.919 4.740 0.147 0.000 0.235 86 N C -0.303 175.132 175.510 -0.123 0.000 1.209 86 N CA -0.215 52.758 53.050 -0.129 0.000 0.879 86 N CB 0.390 38.835 38.487 -0.069 0.000 1.136 86 N HN 0.324 nan 8.380 nan 0.000 0.517 87 R N -0.066 120.388 120.500 -0.077 0.000 2.573 87 R HA 0.676 5.104 4.340 0.147 0.000 0.272 87 R C -2.597 173.663 176.300 -0.067 0.000 1.009 87 R CA -1.547 54.515 56.100 -0.064 0.000 1.059 87 R CB -0.234 30.037 30.300 -0.049 0.000 1.112 87 R HN -0.215 nan 8.270 nan 0.000 0.517 88 P HA 0.017 nan 4.420 nan 0.000 0.268 88 P C -0.456 176.837 177.300 -0.012 0.000 1.204 88 P CA -0.121 62.955 63.100 -0.040 0.000 0.768 88 P CB 0.427 32.108 31.700 -0.031 0.000 0.842 89 L N 1.306 122.531 121.223 0.004 0.000 2.499 89 L HA 0.378 4.806 4.340 0.147 0.000 0.273 89 L C 0.464 177.344 176.870 0.016 0.000 1.195 89 L CA 0.104 54.963 54.840 0.031 0.000 0.882 89 L CB 0.021 42.104 42.059 0.039 0.000 1.133 89 L HN 0.324 nan 8.230 nan 0.000 0.483 90 D N 2.036 122.453 120.400 0.027 0.000 2.756 90 D HA 0.113 4.841 4.640 0.147 0.000 0.226 90 D C 0.533 176.858 176.300 0.042 0.000 1.186 90 D CA -0.657 53.361 54.000 0.029 0.000 0.845 90 D CB 1.480 42.299 40.800 0.032 0.000 1.610 90 D HN 0.599 nan 8.370 nan 0.000 0.465 91 N N 2.674 121.409 118.700 0.059 0.000 2.120 91 N HA -0.224 4.604 4.740 0.147 0.000 0.188 91 N C 1.194 176.912 175.510 0.347 0.000 1.024 91 N CA 1.562 54.672 53.050 0.099 0.000 0.852 91 N CB -0.322 38.297 38.487 0.220 0.000 1.003 91 N HN 0.517 nan 8.380 nan 0.000 0.424 92 E N 0.069 120.447 120.200 0.296 0.000 2.077 92 E HA -0.134 4.304 4.350 0.147 0.000 0.193 92 E C 1.824 178.578 176.600 0.257 0.000 0.989 92 E CA 1.143 57.720 56.400 0.295 0.000 0.800 92 E CB -0.095 29.688 29.700 0.138 0.000 0.746 92 E HN 0.277 nan 8.360 nan 0.000 0.452 93 Q N -0.033 119.865 119.800 0.164 0.000 2.079 93 Q HA -0.062 4.366 4.340 0.147 0.000 0.200 93 Q C 2.389 178.539 176.000 0.250 0.000 0.974 93 Q CA 1.043 56.937 55.803 0.150 0.000 0.840 93 Q CB -0.383 28.389 28.738 0.057 0.000 0.898 93 Q HN 0.378 nan 8.270 nan 0.000 0.430 94 L N -0.875 120.456 121.223 0.180 0.000 2.056 94 L HA -0.123 4.305 4.340 0.147 0.000 0.207 94 L C 2.246 179.213 176.870 0.161 0.000 1.078 94 L CA 0.917 55.854 54.840 0.162 0.000 0.749 94 L CB -0.560 41.535 42.059 0.059 0.000 0.901 94 L HN 0.123 nan 8.230 nan 0.000 0.433 95 F N 0.505 120.561 119.950 0.175 0.000 2.087 95 F HA -0.324 4.291 4.527 0.146 0.000 0.299 95 F C 2.324 178.190 175.800 0.111 0.000 1.100 95 F CA 1.491 59.574 58.000 0.138 0.000 1.226 95 F CB -0.428 38.627 39.000 0.092 0.000 0.983 95 F HN 0.000 nan 8.300 nan 0.000 0.479 96 L N -0.993 120.425 121.223 0.325 0.000 2.201 96 L HA -0.164 4.264 4.340 0.147 0.000 0.212 96 L C 2.256 179.251 176.870 0.209 0.000 1.105 96 L CA 0.326 55.311 54.840 0.243 0.000 0.775 96 L CB -0.716 41.488 42.059 0.242 0.000 0.913 96 L HN 0.190 nan 8.230 nan 0.000 0.440 97 L N -0.295 121.061 121.223 0.222 0.000 2.027 97 L HA -0.108 4.320 4.340 0.147 0.000 0.206 97 L C 2.368 179.165 176.870 -0.121 0.000 1.074 97 L CA 1.652 56.459 54.840 -0.055 0.000 0.745 97 L CB -0.381 41.664 42.059 -0.022 0.000 0.898 97 L HN -0.091 nan 8.230 nan 0.000 0.433 98 V N 0.162 120.040 119.914 -0.060 0.000 2.307 98 V HA -0.289 3.919 4.120 0.147 0.000 0.245 98 V C 2.667 178.717 176.094 -0.073 0.000 1.045 98 V CA 2.087 64.300 62.300 -0.145 0.000 1.024 98 V CB -0.702 31.030 31.823 -0.150 0.000 0.651 98 V HN 0.570 nan 8.190 nan 0.000 0.449 99 K N 0.524 120.939 120.400 0.025 0.000 2.032 99 K HA -0.211 4.197 4.320 0.147 0.000 0.209 99 K C 2.170 178.771 176.600 0.001 0.000 1.048 99 K CA 1.738 58.044 56.287 0.031 0.000 0.927 99 K CB -0.404 32.142 32.500 0.077 0.000 0.712 99 K HN 0.399 nan 8.250 nan 0.000 0.441 100 A N 1.154 123.974 122.820 0.001 0.000 1.948 100 A HA -0.152 4.256 4.320 0.147 0.000 0.220 100 A C 2.109 179.672 177.584 -0.035 0.000 1.177 100 A CA 1.537 53.569 52.037 -0.008 0.000 0.636 100 A CB -0.520 18.467 19.000 -0.021 0.000 0.815 100 A HN 0.353 nan 8.150 nan 0.000 0.449 101 L N -0.064 121.108 121.223 -0.086 0.000 2.068 101 L HA -0.111 4.317 4.340 0.147 0.000 0.204 101 L C 2.960 179.784 176.870 -0.077 0.000 1.076 101 L CA 1.317 56.097 54.840 -0.101 0.000 0.753 101 L CB -0.449 41.500 42.059 -0.184 0.000 0.910 101 L HN 0.542 nan 8.230 nan 0.000 0.439 102 S N 0.303 115.950 115.700 -0.089 0.000 2.440 102 S HA -0.207 4.351 4.470 0.147 0.000 0.238 102 S C 2.068 176.694 174.600 0.043 0.000 1.010 102 S CA 0.898 59.064 58.200 -0.058 0.000 0.972 102 S CB -0.539 62.631 63.200 -0.051 0.000 0.774 102 S HN 0.363 nan 8.310 nan 0.000 0.501 103 A N 2.441 125.285 122.820 0.039 0.000 1.858 103 A HA 0.270 4.678 4.320 0.147 0.000 0.216 103 A C 2.628 180.307 177.584 0.159 0.000 1.190 103 A CA 1.837 53.923 52.037 0.083 0.000 0.617 103 A CB -1.628 17.397 19.000 0.042 0.000 0.827 103 A HN 0.896 nan 8.150 nan 0.000 0.443 104 A N -0.863 122.028 122.820 0.118 0.000 1.908 104 A HA -0.078 4.330 4.320 0.147 0.000 0.218 104 A C 2.036 179.746 177.584 0.211 0.000 1.181 104 A CA 1.800 53.931 52.037 0.157 0.000 0.627 104 A CB -0.613 18.463 19.000 0.126 0.000 0.818 104 A HN 0.436 nan 8.150 nan 0.000 0.445 105 L N -1.945 119.372 121.223 0.156 0.000 2.127 105 L HA -0.153 4.275 4.340 0.147 0.000 0.211 105 L C 2.227 179.267 176.870 0.283 0.000 1.089 105 L CA 1.781 56.719 54.840 0.163 0.000 0.757 105 L CB -1.129 40.916 42.059 -0.022 0.000 0.899 105 L HN 0.591 nan 8.230 nan 0.000 0.434 106 Y N 0.270 120.650 120.300 0.135 0.000 2.176 106 Y HA -0.203 4.435 4.550 0.147 0.000 0.291 106 Y C 2.292 178.265 175.900 0.122 0.000 1.122 106 Y CA 1.698 59.867 58.100 0.116 0.000 1.128 106 Y CB -0.150 38.344 38.460 0.056 0.000 1.005 106 Y HN 0.223 nan 8.280 nan 0.000 0.509 107 D N -0.198 120.409 120.400 0.345 0.000 2.228 107 D HA -0.170 4.558 4.640 0.147 0.000 0.203 107 D C 1.572 178.003 176.300 0.218 0.000 0.988 107 D CA 1.323 55.480 54.000 0.261 0.000 0.864 107 D CB -0.176 40.761 40.800 0.229 0.000 0.928 107 D HN 0.311 nan 8.370 nan 0.000 0.469 108 R N -0.889 119.780 120.500 0.283 0.000 2.335 108 R HA 0.256 4.684 4.340 0.147 0.000 0.223 108 R C 1.106 177.543 176.300 0.229 0.000 0.940 108 R CA 0.472 56.812 56.100 0.400 0.000 1.086 108 R CB 0.394 31.038 30.300 0.573 0.000 1.073 108 R HN 0.165 nan 8.270 nan 0.000 0.504 109 G N 0.071 108.790 108.800 -0.135 0.000 2.157 109 G HA2 -0.304 3.744 3.960 0.147 0.000 0.248 109 G HA3 -0.304 3.744 3.960 0.147 0.000 0.248 109 G C -0.098 174.472 174.900 -0.550 0.000 0.979 109 G CA -0.313 44.466 45.100 -0.534 0.000 0.650 109 G HN 0.395 nan 8.290 nan 0.000 0.529 110 Y N 0.976 121.189 120.300 -0.145 0.000 2.994 110 Y HA 0.497 5.134 4.550 0.145 0.000 0.393 110 Y C 2.227 178.006 175.900 -0.201 0.000 1.118 110 Y CA 0.314 58.379 58.100 -0.058 0.000 1.906 110 Y CB -0.218 38.328 38.460 0.143 0.000 1.925 110 Y HN 0.364 nan 8.280 nan 0.000 0.446 111 A N 0.096 122.690 122.820 -0.378 0.000 2.023 111 A HA -0.311 4.097 4.320 0.147 0.000 0.223 111 A C 2.119 179.654 177.584 -0.083 0.000 1.180 111 A CA 2.548 54.319 52.037 -0.443 0.000 0.659 111 A CB -0.781 17.995 19.000 -0.374 0.000 0.817 111 A HN 0.527 nan 8.150 nan 0.000 0.466 112 T N -3.730 110.803 114.554 -0.034 0.000 3.215 112 T HA 0.479 4.917 4.350 0.147 0.000 0.271 112 T C 0.278 174.979 174.700 0.002 0.000 1.012 112 T CA 0.300 62.399 62.100 -0.001 0.000 0.899 112 T CB 0.019 68.864 68.868 -0.038 0.000 1.089 112 T HN 0.172 nan 8.240 nan 0.000 0.552 113 S N 0.708 116.430 115.700 0.036 0.000 2.681 113 S HA 0.871 5.429 4.470 0.147 0.000 0.299 113 S C -0.726 173.807 174.600 -0.112 0.000 1.113 113 S CA -0.676 57.493 58.200 -0.051 0.000 1.013 113 S CB 1.308 64.498 63.200 -0.017 0.000 1.076 113 S HN 0.332 nan 8.310 nan 0.000 0.534 114 I N 0.345 120.777 120.570 -0.230 0.000 3.102 114 I HA 0.408 4.666 4.170 0.147 0.000 0.310 114 I C -1.247 174.685 176.117 -0.308 0.000 1.246 114 I CA -0.591 60.593 61.300 -0.193 0.000 0.979 114 I CB 2.105 40.058 38.000 -0.079 0.000 1.267 114 I HN 0.351 nan 8.210 nan 0.000 0.451 115 V N 2.189 121.943 119.914 -0.267 0.000 2.435 115 V HA 0.767 4.975 4.120 0.147 0.000 0.290 115 V C -0.035 175.885 176.094 -0.290 0.000 1.030 115 V CA -0.264 61.832 62.300 -0.340 0.000 0.881 115 V CB 1.495 33.100 31.823 -0.363 0.000 0.983 115 V HN 0.924 nan 8.190 nan 0.000 0.445 116 T N 1.408 115.778 114.554 -0.307 0.000 2.804 116 T HA 0.742 5.180 4.350 0.147 0.000 0.290 116 T C -0.521 173.971 174.700 -0.346 0.000 1.099 116 T CA -0.592 61.365 62.100 -0.238 0.000 1.011 116 T CB 1.517 70.359 68.868 -0.043 0.000 1.291 116 T HN 0.115 nan 8.240 nan 0.000 0.523 117 F N 0.032 119.932 119.950 -0.083 0.000 2.355 117 F HA 0.643 5.257 4.527 0.146 0.000 0.340 117 F C 0.568 176.328 175.800 -0.067 0.000 1.067 117 F CA -0.682 57.267 58.000 -0.084 0.000 1.116 117 F CB 1.122 40.071 39.000 -0.085 0.000 1.582 117 F HN 0.537 nan 8.300 nan 0.000 0.512 118 V N -1.351 118.669 119.914 0.177 0.000 2.454 118 V HA 0.371 4.579 4.120 0.147 0.000 0.267 118 V C -2.407 173.720 176.094 0.055 0.000 0.993 118 V CA -1.784 60.560 62.300 0.074 0.000 0.836 118 V CB 0.528 32.371 31.823 0.034 0.000 1.055 118 V HN 0.511 nan 8.190 nan 0.000 0.452 119 P HA -0.330 nan 4.420 nan 0.000 0.231 119 P C -1.185 176.115 177.300 -0.001 0.000 0.762 119 P CA 3.646 66.750 63.100 0.008 0.000 1.123 119 P CB -1.598 30.106 31.700 0.007 0.000 0.642 120 P HA -0.285 nan 4.420 nan 0.000 0.214 120 P C 1.372 178.671 177.300 -0.003 0.000 1.099 120 P CA 3.097 66.199 63.100 0.003 0.000 0.976 120 P CB -0.844 30.863 31.700 0.011 0.000 0.774 121 G N -2.503 106.306 108.800 0.015 0.000 3.141 121 G HA2 -0.156 3.892 3.960 0.147 0.000 0.205 121 G HA3 -0.156 3.892 3.960 0.147 0.000 0.205 121 G C -0.307 174.617 174.900 0.039 0.000 1.924 121 G CA 0.022 45.126 45.100 0.007 0.000 1.573 121 G HN 0.471 nan 8.290 nan 0.000 0.591 122 V N 0.418 120.343 119.914 0.018 0.000 3.001 122 V HA 0.757 4.965 4.120 0.147 0.000 0.314 122 V C 0.938 177.041 176.094 0.015 0.000 1.099 122 V CA 0.036 62.351 62.300 0.024 0.000 0.989 122 V CB 1.943 33.787 31.823 0.034 0.000 1.040 122 V HN 0.547 nan 8.190 nan 0.000 0.434 123 V N 0.102 120.022 119.914 0.010 0.000 2.870 123 V HA 0.314 4.522 4.120 0.147 0.000 0.232 123 V C 0.097 176.199 176.094 0.013 0.000 1.161 123 V CA 0.580 62.885 62.300 0.008 0.000 1.204 123 V CB 0.422 32.246 31.823 0.002 0.000 1.003 123 V HN 0.883 nan 8.190 nan 0.000 0.499 124 D N -0.607 119.800 120.400 0.012 0.000 2.879 124 D HA 0.426 5.154 4.640 0.147 0.000 0.351 124 D C 0.875 177.199 176.300 0.040 0.000 1.239 124 D CA 0.772 54.785 54.000 0.023 0.000 0.771 124 D CB 0.481 41.290 40.800 0.015 0.000 1.176 124 D HN 0.472 nan 8.370 nan 0.000 0.496 125 G N 0.043 108.885 108.800 0.071 0.000 2.184 125 G HA2 -0.284 3.764 3.960 0.147 0.000 0.264 125 G HA3 -0.284 3.764 3.960 0.147 0.000 0.264 125 G C 0.420 175.334 174.900 0.024 0.000 0.975 125 G CA 0.637 45.841 45.100 0.174 0.000 0.642 125 G HN 0.399 nan 8.290 nan 0.000 0.536 126 V N 0.430 120.310 119.914 -0.057 0.000 2.435 126 V HA 0.758 4.966 4.120 0.147 0.000 0.290 126 V C 0.510 176.543 176.094 -0.102 0.000 1.030 126 V CA -0.722 61.484 62.300 -0.156 0.000 0.881 126 V CB 1.764 33.538 31.823 -0.082 0.000 0.983 126 V HN 0.894 nan 8.190 nan 0.000 0.445 127 L N 2.277 123.421 121.223 -0.131 0.000 2.294 127 L HA 0.668 5.096 4.340 0.147 0.000 0.283 127 L C -0.005 176.839 176.870 -0.043 0.000 1.015 127 L CA -0.595 54.224 54.840 -0.036 0.000 0.831 127 L CB 1.140 43.209 42.059 0.017 0.000 1.217 127 L HN 0.466 nan 8.230 nan 0.000 0.420 128 K N 5.078 125.467 120.400 -0.019 0.000 2.382 128 K HA 0.446 4.854 4.320 0.147 0.000 0.275 128 K C -0.694 175.871 176.600 -0.059 0.000 1.009 128 K CA -0.202 56.063 56.287 -0.037 0.000 0.970 128 K CB 1.851 34.341 32.500 -0.016 0.000 0.934 128 K HN 0.724 nan 8.250 nan 0.000 0.479 129 L N 1.266 122.414 121.223 -0.126 0.000 2.403 129 L HA 0.513 4.941 4.340 0.147 0.000 0.253 129 L C -0.690 176.044 176.870 -0.228 0.000 1.045 129 L CA -0.789 53.913 54.840 -0.230 0.000 0.845 129 L CB 2.472 44.349 42.059 -0.302 0.000 1.447 129 L HN 0.652 nan 8.230 nan 0.000 0.411 130 K N 0.531 120.755 120.400 -0.293 0.000 2.579 130 K HA 0.554 4.962 4.320 0.147 0.000 0.284 130 K C -2.271 174.086 176.600 -0.404 0.000 0.990 130 K CA -0.611 55.503 56.287 -0.289 0.000 0.880 130 K CB 2.395 34.789 32.500 -0.177 0.000 1.488 130 K HN 0.305 nan 8.250 nan 0.000 0.425 131 V N 2.050 121.665 119.914 -0.500 0.000 2.398 131 V HA 0.294 4.502 4.120 0.147 0.000 0.286 131 V C -0.597 175.072 176.094 -0.709 0.000 1.026 131 V CA -0.570 61.276 62.300 -0.755 0.000 0.868 131 V CB 1.295 32.402 31.823 -1.193 0.000 0.982 131 V HN 0.732 nan 8.190 nan 0.000 0.443 132 E N 4.330 124.192 120.200 -0.564 0.000 2.055 132 E HA 0.235 4.672 4.350 0.147 0.000 0.274 132 E C -1.251 175.104 176.600 -0.409 0.000 0.949 132 E CA -0.365 55.829 56.400 -0.343 0.000 0.775 132 E CB 0.963 30.596 29.700 -0.111 0.000 1.097 132 E HN 0.623 nan 8.360 nan 0.000 0.404 133 W N 1.850 123.068 121.300 -0.136 0.000 2.304 133 W HA 0.257 5.003 4.660 0.143 0.000 0.313 133 W C 1.095 177.495 176.519 -0.199 0.000 1.323 133 W CA -0.565 56.690 57.345 -0.150 0.000 1.223 133 W CB 0.790 30.168 29.460 -0.137 0.000 1.237 133 W HN 0.500 nan 8.180 nan 0.000 0.535 134 G N 3.662 112.529 108.800 0.111 0.000 2.370 134 G HA2 0.552 4.600 3.960 0.147 0.000 0.272 134 G HA3 0.552 4.600 3.960 0.147 0.000 0.272 134 G C -0.237 174.589 174.900 -0.123 0.000 1.208 134 G CA -0.621 44.434 45.100 -0.076 0.000 0.856 134 G HN 0.541 nan 8.290 nan 0.000 0.500 135 R N 0.688 120.952 120.500 -0.393 0.000 3.151 135 R HA 0.643 5.071 4.340 0.147 0.000 0.231 135 R C -0.540 175.575 176.300 -0.307 0.000 1.511 135 R CA -0.950 54.900 56.100 -0.416 0.000 1.047 135 R CB 1.483 31.375 30.300 -0.680 0.000 1.565 135 R HN 0.401 nan 8.270 nan 0.000 0.513 136 I N 1.280 121.771 120.570 -0.132 0.000 2.447 136 I HA 0.220 4.477 4.170 0.147 0.000 0.287 136 I C 0.757 176.968 176.117 0.157 0.000 1.023 136 I CA -0.427 60.861 61.300 -0.021 0.000 1.083 136 I CB 2.077 40.067 38.000 -0.016 0.000 1.245 136 I HN 0.493 nan 8.210 nan 0.000 0.434 137 K N 3.555 123.959 120.400 0.007 0.000 2.098 137 K HA 0.228 4.636 4.320 0.147 0.000 0.203 137 K C 0.779 177.232 176.600 -0.245 0.000 1.051 137 K CA 0.689 56.883 56.287 -0.154 0.000 0.957 137 K CB 0.539 32.732 32.500 -0.513 0.000 0.738 137 K HN 0.920 nan 8.250 nan 0.000 0.447 138 G N -0.948 107.513 108.800 -0.566 0.000 2.364 138 G HA2 0.266 4.314 3.960 0.147 0.000 0.286 138 G HA3 0.266 4.314 3.960 0.147 0.000 0.286 138 G C -2.047 172.649 174.900 -0.341 0.000 1.241 138 G CA -0.921 44.032 45.100 -0.245 0.000 0.887 138 G HN 0.127 nan 8.290 nan 0.000 0.484 139 W N -0.750 120.443 121.300 -0.179 0.000 2.844 139 W HA 0.769 5.505 4.660 0.127 0.000 0.340 139 W C -1.016 175.542 176.519 0.065 0.000 1.093 139 W CA -0.698 56.577 57.345 -0.117 0.000 1.212 139 W CB 2.141 31.375 29.460 -0.376 0.000 1.422 139 W HN 0.307 nan 8.180 nan 0.000 0.515 140 L N 3.842 125.259 121.223 0.324 0.000 2.343 140 L HA 0.505 4.933 4.340 0.147 0.000 0.278 140 L C -0.609 176.355 176.870 0.158 0.000 0.996 140 L CA -1.224 53.719 54.840 0.172 0.000 0.831 140 L CB 1.151 43.252 42.059 0.069 0.000 1.232 140 L HN 0.319 nan 8.230 nan 0.000 0.413 141 I N 4.222 124.855 120.570 0.106 0.000 2.371 141 I HA 0.287 4.545 4.170 0.147 0.000 0.282 141 I C -0.388 175.755 176.117 0.044 0.000 1.031 141 I CA -0.286 61.056 61.300 0.070 0.000 1.180 141 I CB 0.585 38.606 38.000 0.036 0.000 1.336 141 I HN 0.542 nan 8.210 nan 0.000 0.467 142 D N 5.267 125.691 120.400 0.040 0.000 2.718 142 D HA -0.164 4.564 4.640 0.147 0.000 0.242 142 D C 1.178 177.489 176.300 0.019 0.000 1.123 142 D CA 1.253 55.268 54.000 0.025 0.000 0.690 142 D CB -1.019 39.793 40.800 0.019 0.000 1.059 142 D HN 1.063 nan 8.370 nan 0.000 0.429 143 G N -0.060 108.751 108.800 0.018 0.000 2.200 143 G HA2 -0.388 3.659 3.960 0.147 0.000 0.268 143 G HA3 -0.388 3.659 3.960 0.147 0.000 0.268 143 G C 0.383 175.280 174.900 -0.005 0.000 0.986 143 G CA 1.194 46.293 45.100 -0.001 0.000 0.677 143 G HN 0.520 nan 8.290 nan 0.000 0.532 144 K N 1.002 121.411 120.400 0.015 0.000 2.244 144 K HA 0.420 4.828 4.320 0.147 0.000 0.260 144 K C -2.244 174.381 176.600 0.041 0.000 0.951 144 K CA -2.227 54.071 56.287 0.018 0.000 0.826 144 K CB 2.332 34.844 32.500 0.021 0.000 1.108 144 K HN 0.007 nan 8.250 nan 0.000 0.433 145 P HA -0.084 nan 4.420 nan 0.000 0.266 145 P C -0.266 177.099 177.300 0.109 0.000 1.195 145 P CA -0.356 62.805 63.100 0.102 0.000 0.768 145 P CB 0.607 32.369 31.700 0.103 0.000 0.838 146 L N 2.945 124.255 121.223 0.145 0.000 2.525 146 L HA 0.082 4.510 4.340 0.147 0.000 0.278 146 L C 0.188 177.123 176.870 0.108 0.000 1.218 146 L CA 1.270 56.176 54.840 0.110 0.000 0.878 146 L CB -0.282 41.845 42.059 0.113 0.000 1.127 146 L HN 0.463 nan 8.230 nan 0.000 0.492 147 E N 3.161 123.406 120.200 0.074 0.000 2.431 147 E HA 0.524 4.962 4.350 0.147 0.000 0.287 147 E C -0.907 175.720 176.600 0.046 0.000 1.032 147 E CA -0.400 56.040 56.400 0.067 0.000 0.839 147 E CB 1.466 31.203 29.700 0.062 0.000 1.218 147 E HN 1.054 nan 8.360 nan 0.000 0.424 148 G N 1.068 109.894 108.800 0.042 0.000 3.039 148 G HA2 -0.235 3.813 3.960 0.147 0.000 0.686 148 G HA3 -0.235 3.813 3.960 0.147 0.000 0.686 148 G C 0.642 175.558 174.900 0.027 0.000 1.066 148 G CA 0.086 45.203 45.100 0.029 0.000 0.774 148 G HN 0.724 nan 8.290 nan 0.000 0.591 149 T N 0.751 115.318 114.554 0.022 0.000 2.653 149 T HA -0.288 4.150 4.350 0.147 0.000 0.268 149 T C 2.314 177.025 174.700 0.018 0.000 1.035 149 T CA 2.239 64.350 62.100 0.019 0.000 1.154 149 T CB -0.189 68.686 68.868 0.011 0.000 0.862 149 T HN 0.799 nan 8.240 nan 0.000 0.441 150 R N 1.629 122.137 120.500 0.013 0.000 2.153 150 R HA -0.120 4.308 4.340 0.147 0.000 0.252 150 R C 2.039 178.340 176.300 0.000 0.000 1.158 150 R CA 2.272 58.377 56.100 0.009 0.000 0.975 150 R CB -0.636 29.666 30.300 0.005 0.000 0.871 150 R HN 0.596 nan 8.270 nan 0.000 0.450 151 D N -1.390 119.006 120.400 -0.007 0.000 2.301 151 D HA 0.013 4.740 4.640 0.147 0.000 0.206 151 D C 1.754 178.030 176.300 -0.041 0.000 0.979 151 D CA 0.576 54.552 54.000 -0.039 0.000 0.874 151 D CB -0.065 40.708 40.800 -0.045 0.000 0.968 151 D HN 0.218 nan 8.370 nan 0.000 0.510 152 R N 0.001 120.512 120.500 0.019 0.000 2.115 152 R HA 0.043 4.471 4.340 0.147 0.000 0.230 152 R C 2.128 178.502 176.300 0.123 0.000 1.111 152 R CA 0.704 56.854 56.100 0.084 0.000 0.976 152 R CB -0.139 30.221 30.300 0.100 0.000 0.870 152 R HN 0.140 nan 8.270 nan 0.000 0.445 153 M N 0.067 119.718 119.600 0.085 0.000 2.254 153 M HA -0.072 4.496 4.480 0.147 0.000 0.265 153 M C 2.303 178.676 176.300 0.121 0.000 1.066 153 M CA 1.298 56.676 55.300 0.132 0.000 1.123 153 M CB 0.115 32.761 32.600 0.077 0.000 1.388 153 M HN 0.139 nan 8.290 nan 0.000 0.425 154 M N -0.730 118.881 119.600 0.019 0.000 2.077 154 M HA -0.177 4.391 4.480 0.147 0.000 0.261 154 M C 1.755 177.980 176.300 -0.124 0.000 1.070 154 M CA 1.595 56.863 55.300 -0.054 0.000 1.125 154 M CB -0.083 32.460 32.600 -0.095 0.000 1.339 154 M HN 0.129 nan 8.290 nan 0.000 0.409 155 V N 0.637 120.421 119.914 -0.216 0.000 2.358 155 V HA -0.265 3.943 4.120 0.147 0.000 0.246 155 V C 2.202 178.282 176.094 -0.023 0.000 1.047 155 V CA 1.818 63.846 62.300 -0.454 0.000 1.035 155 V CB -1.009 30.227 31.823 -0.978 0.000 0.658 155 V HN 0.560 nan 8.190 nan 0.000 0.452 156 F N 1.439 121.443 119.950 0.090 0.000 2.065 156 F HA -0.269 4.343 4.527 0.143 0.000 0.298 156 F C 2.757 178.620 175.800 0.106 0.000 1.112 156 F CA 2.089 60.193 58.000 0.173 0.000 1.212 156 F CB -0.857 38.194 39.000 0.084 0.000 0.975 156 F HN 0.146 nan 8.300 nan 0.000 0.476 157 S N 0.122 115.714 115.700 -0.181 0.000 2.382 157 S HA -0.163 4.395 4.470 0.147 0.000 0.228 157 S C 2.290 176.764 174.600 -0.210 0.000 1.027 157 S CA 1.313 59.338 58.200 -0.292 0.000 0.991 157 S CB -0.918 62.218 63.200 -0.107 0.000 0.823 157 S HN 0.577 nan 8.310 nan 0.000 0.469 158 A N 0.478 123.221 122.820 -0.129 0.000 1.902 158 A HA 0.241 4.649 4.320 0.147 0.000 0.217 158 A C 1.550 179.155 177.584 0.034 0.000 1.181 158 A CA 1.385 53.383 52.037 -0.064 0.000 0.623 158 A CB -0.248 18.678 19.000 -0.123 0.000 0.818 158 A HN 0.644 nan 8.150 nan 0.000 0.443 159 M N 0.311 119.975 119.600 0.106 0.000 2.297 159 M HA 0.230 4.798 4.480 0.147 0.000 0.241 159 M C -3.000 173.456 176.300 0.260 0.000 1.106 159 M CA -2.030 53.410 55.300 0.234 0.000 0.809 159 M CB 1.694 34.566 32.600 0.452 0.000 2.236 159 M HN -0.038 nan 8.290 nan 0.000 0.362 160 P HA 0.079 nan 4.420 nan 0.000 0.264 160 P C 0.723 178.089 177.300 0.110 0.000 1.183 160 P CA 1.465 64.495 63.100 -0.117 0.000 0.763 160 P CB 0.550 31.981 31.700 -0.449 0.000 0.807 161 G N 2.983 111.854 108.800 0.118 0.000 2.160 161 G HA2 -0.224 3.824 3.960 0.147 0.000 0.251 161 G HA3 -0.224 3.824 3.960 0.147 0.000 0.251 161 G C 0.634 175.557 174.900 0.038 0.000 1.008 161 G CA 0.214 45.325 45.100 0.018 0.000 0.724 161 G HN 0.757 nan 8.290 nan 0.000 0.514 162 W N -0.182 121.237 121.300 0.198 0.000 2.848 162 W HA 0.314 5.042 4.660 0.114 0.000 0.241 162 W C 0.101 176.728 176.519 0.179 0.000 1.289 162 W CA 0.103 57.577 57.345 0.215 0.000 1.396 162 W CB -0.078 29.631 29.460 0.415 0.000 1.138 162 W HN 0.342 nan 8.180 nan 0.000 0.677 163 Q N 2.216 121.858 119.800 -0.265 0.000 2.344 163 Q HA 0.057 4.485 4.340 0.147 0.000 0.253 163 Q C -0.281 175.731 176.000 0.020 0.000 1.050 163 Q CA 0.672 56.314 55.803 -0.268 0.000 0.912 163 Q CB 0.183 28.631 28.738 -0.484 0.000 1.258 163 Q HN 0.068 nan 8.270 nan 0.000 0.443 164 D N 1.128 121.628 120.400 0.166 0.000 2.800 164 D HA -0.189 4.538 4.640 0.147 0.000 0.232 164 D C -0.668 175.678 176.300 0.075 0.000 1.137 164 D CA 0.906 55.005 54.000 0.165 0.000 0.718 164 D CB -0.416 40.471 40.800 0.146 0.000 1.084 164 D HN 0.414 nan 8.370 nan 0.000 0.432 165 K N 0.358 120.811 120.400 0.089 0.000 2.172 165 K HA 0.414 4.822 4.320 0.147 0.000 0.276 165 K C 0.153 176.750 176.600 -0.005 0.000 1.013 165 K CA -0.681 55.634 56.287 0.046 0.000 0.913 165 K CB 1.207 33.771 32.500 0.106 0.000 1.055 165 K HN -0.140 nan 8.250 nan 0.000 0.461 166 V N 5.686 125.578 119.914 -0.036 0.000 2.557 166 V HA -0.084 4.123 4.120 0.147 0.000 0.301 166 V C 0.630 176.738 176.094 0.023 0.000 1.026 166 V CA 0.074 62.367 62.300 -0.012 0.000 1.137 166 V CB 0.279 32.088 31.823 -0.023 0.000 0.917 166 V HN 0.688 nan 8.190 nan 0.000 0.484 167 L N 5.588 126.808 121.223 -0.004 0.000 2.360 167 L HA 0.394 4.822 4.340 0.147 0.000 0.276 167 L C 0.060 176.844 176.870 -0.143 0.000 1.121 167 L CA 0.216 55.014 54.840 -0.069 0.000 0.845 167 L CB 0.459 42.456 42.059 -0.103 0.000 1.143 167 L HN 0.819 nan 8.230 nan 0.000 0.452 168 N N 2.591 121.173 118.700 -0.197 0.000 2.371 168 N HA 0.254 5.082 4.740 0.147 0.000 0.291 168 N C 0.697 176.047 175.510 -0.267 0.000 1.053 168 N CA -0.737 52.103 53.050 -0.350 0.000 0.870 168 N CB 1.980 40.235 38.487 -0.386 0.000 1.503 168 N HN 0.440 nan 8.380 nan 0.000 0.485 169 V N 3.024 122.711 119.914 -0.377 0.000 2.278 169 V HA -0.326 3.882 4.120 0.147 0.000 0.251 169 V C 1.636 177.578 176.094 -0.252 0.000 1.062 169 V CA 1.884 63.976 62.300 -0.345 0.000 1.038 169 V CB -0.893 30.638 31.823 -0.486 0.000 0.646 169 V HN 0.702 nan 8.190 nan 0.000 0.447 170 F N 0.351 120.229 119.950 -0.119 0.000 2.120 170 F HA -0.235 4.380 4.527 0.147 0.000 0.300 170 F C 2.490 178.262 175.800 -0.046 0.000 1.095 170 F CA 1.716 59.668 58.000 -0.080 0.000 1.249 170 F CB -0.464 38.486 39.000 -0.082 0.000 0.995 170 F HN 0.210 nan 8.300 nan 0.000 0.480 171 D N 0.473 120.947 120.400 0.123 0.000 2.117 171 D HA -0.146 4.582 4.640 0.147 0.000 0.197 171 D C 2.382 178.731 176.300 0.081 0.000 0.987 171 D CA 1.252 55.310 54.000 0.096 0.000 0.829 171 D CB -0.312 40.529 40.800 0.068 0.000 0.961 171 D HN 0.275 nan 8.370 nan 0.000 0.460 172 I N 1.099 121.681 120.570 0.020 0.000 2.179 172 I HA -0.254 4.004 4.170 0.147 0.000 0.242 172 I C 2.296 178.446 176.117 0.054 0.000 1.088 172 I CA 1.351 62.660 61.300 0.015 0.000 1.357 172 I CB -0.482 37.480 38.000 -0.063 0.000 1.051 172 I HN -0.045 nan 8.210 nan 0.000 0.409 173 D N 0.696 121.120 120.400 0.041 0.000 2.158 173 D HA -0.275 4.453 4.640 0.147 0.000 0.197 173 D C 2.199 178.567 176.300 0.113 0.000 0.995 173 D CA 1.446 55.486 54.000 0.066 0.000 0.846 173 D CB -0.052 40.789 40.800 0.069 0.000 0.941 173 D HN 0.154 nan 8.370 nan 0.000 0.456 174 Q N -0.251 119.625 119.800 0.126 0.000 2.119 174 Q HA -0.056 4.372 4.340 0.147 0.000 0.201 174 Q C 2.255 178.344 176.000 0.147 0.000 0.972 174 Q CA 1.352 57.245 55.803 0.149 0.000 0.847 174 Q CB -0.520 28.292 28.738 0.123 0.000 0.903 174 Q HN 0.479 nan 8.270 nan 0.000 0.433 175 A N 1.190 124.093 122.820 0.138 0.000 1.940 175 A HA -0.181 4.226 4.320 0.147 0.000 0.219 175 A C 1.980 179.630 177.584 0.111 0.000 1.176 175 A CA 1.658 53.779 52.037 0.142 0.000 0.631 175 A CB -0.726 18.423 19.000 0.248 0.000 0.814 175 A HN 0.519 nan 8.150 nan 0.000 0.446 176 I N -4.697 115.948 120.570 0.125 0.000 2.480 176 I HA -0.031 4.227 4.170 0.147 0.000 0.251 176 I C 2.335 178.522 176.117 0.118 0.000 1.124 176 I CA 1.137 62.500 61.300 0.105 0.000 1.444 176 I CB -0.747 37.315 38.000 0.103 0.000 1.098 176 I HN 0.225 nan 8.210 nan 0.000 0.428 177 Y N 3.027 123.338 120.300 0.019 0.000 2.651 177 Y HA -0.088 4.550 4.550 0.146 0.000 0.296 177 Y C 1.765 177.661 175.900 -0.006 0.000 1.150 177 Y CA 1.031 59.135 58.100 0.007 0.000 1.348 177 Y CB -0.511 37.955 38.460 0.010 0.000 0.983 177 Y HN 0.263 nan 8.280 nan 0.000 0.555 178 N N -1.036 117.634 118.700 -0.050 0.000 2.499 178 N HA 0.018 4.846 4.740 0.147 0.000 0.182 178 N C 1.716 177.158 175.510 -0.114 0.000 1.034 178 N CA 0.790 53.766 53.050 -0.123 0.000 0.882 178 N CB -0.066 38.387 38.487 -0.056 0.000 1.125 178 N HN 0.158 nan 8.380 nan 0.000 0.436 179 I N 1.423 121.958 120.570 -0.059 0.000 2.179 179 I HA -0.119 4.139 4.170 0.147 0.000 0.242 179 I C -0.027 176.054 176.117 -0.060 0.000 1.088 179 I CA 0.933 62.201 61.300 -0.054 0.000 1.357 179 I CB -0.910 37.078 38.000 -0.021 0.000 1.051 179 I HN 0.087 nan 8.210 nan 0.000 0.409 180 N N 3.394 122.063 118.700 -0.052 0.000 2.744 180 N HA -0.035 4.793 4.740 0.147 0.000 0.290 180 N C 0.646 176.093 175.510 -0.105 0.000 1.206 180 N CA 0.105 53.124 53.050 -0.052 0.000 1.119 180 N CB -0.787 37.695 38.487 -0.008 0.000 1.449 180 N HN 0.594 nan 8.380 nan 0.000 0.514 181 N N -0.637 118.002 118.700 -0.101 0.000 2.268 181 N HA 0.092 4.920 4.740 0.147 0.000 0.204 181 N C 1.057 176.515 175.510 -0.086 0.000 1.124 181 N CA 0.073 53.051 53.050 -0.120 0.000 0.838 181 N CB 0.531 38.949 38.487 -0.116 0.000 0.994 181 N HN 0.294 nan 8.380 nan 0.000 0.489 182 G N 0.137 108.899 108.800 -0.064 0.000 2.234 182 G HA2 -0.287 3.761 3.960 0.147 0.000 0.235 182 G HA3 -0.287 3.761 3.960 0.147 0.000 0.235 182 G C 0.878 175.753 174.900 -0.041 0.000 0.997 182 G CA -0.003 45.068 45.100 -0.048 0.000 0.623 182 G HN 0.522 nan 8.290 nan 0.000 0.514 183 G N 0.426 109.200 108.800 -0.044 0.000 2.777 183 G HA2 0.501 4.549 3.960 0.147 0.000 0.211 183 G HA3 0.501 4.549 3.960 0.147 0.000 0.211 183 G C 0.519 175.402 174.900 -0.028 0.000 1.149 183 G CA 1.602 46.681 45.100 -0.035 0.000 0.785 183 G HN 1.156 nan 8.290 nan 0.000 0.536 184 K N -1.230 119.153 120.400 -0.028 0.000 2.680 184 K HA 0.509 4.917 4.320 0.147 0.000 0.295 184 K C -1.731 174.859 176.600 -0.017 0.000 1.052 184 K CA -0.660 55.615 56.287 -0.020 0.000 0.863 184 K CB 0.646 33.134 32.500 -0.021 0.000 1.549 184 K HN 0.025 nan 8.250 nan 0.000 0.391 185 T N -1.751 112.799 114.554 -0.007 0.000 2.853 185 T HA 0.787 5.225 4.350 0.147 0.000 0.311 185 T C -0.448 174.257 174.700 0.010 0.000 1.307 185 T CA -0.533 61.568 62.100 0.001 0.000 1.019 185 T CB 1.913 70.785 68.868 0.007 0.000 1.264 185 T HN 1.039 nan 8.240 nan 0.000 0.497 186 G N 0.490 109.303 108.800 0.020 0.000 2.667 186 G HA2 0.555 4.603 3.960 0.147 0.000 0.294 186 G HA3 0.555 4.603 3.960 0.147 0.000 0.294 186 G C -1.815 173.111 174.900 0.043 0.000 1.467 186 G CA -0.957 44.161 45.100 0.030 0.000 0.852 186 G HN 1.017 nan 8.290 nan 0.000 0.521 187 N N -0.114 118.612 118.700 0.044 0.000 2.384 187 N HA 0.755 5.583 4.740 0.147 0.000 0.301 187 N C -0.680 174.864 175.510 0.057 0.000 1.133 187 N CA -0.813 52.265 53.050 0.046 0.000 0.853 187 N CB 1.767 40.275 38.487 0.034 0.000 1.241 187 N HN 0.422 nan 8.380 nan 0.000 0.502 188 I N 1.129 121.731 120.570 0.054 0.000 2.608 188 I HA 0.400 4.658 4.170 0.147 0.000 0.295 188 I C -0.628 175.494 176.117 0.008 0.000 1.049 188 I CA -0.713 60.617 61.300 0.051 0.000 1.063 188 I CB 2.257 40.298 38.000 0.068 0.000 1.248 188 I HN 0.729 nan 8.210 nan 0.000 0.424 189 T N 2.969 117.518 114.554 -0.008 0.000 2.909 189 T HA 0.634 5.072 4.350 0.147 0.000 0.299 189 T C -0.623 174.051 174.700 -0.044 0.000 1.073 189 T CA -0.710 61.376 62.100 -0.022 0.000 0.999 189 T CB 1.664 70.529 68.868 -0.005 0.000 1.098 189 T HN 0.178 nan 8.240 nan 0.000 0.477 190 I N 2.262 122.802 120.570 -0.049 0.000 2.496 190 I HA 0.390 4.647 4.170 0.147 0.000 0.285 190 I C -0.123 175.987 176.117 -0.013 0.000 1.080 190 I CA -0.228 61.040 61.300 -0.053 0.000 1.404 190 I CB 1.151 39.116 38.000 -0.058 0.000 1.403 190 I HN 0.488 nan 8.210 nan 0.000 0.539 191 V N 8.423 128.346 119.914 0.015 0.000 2.448 191 V HA 0.406 4.614 4.120 0.147 0.000 0.295 191 V C -2.248 173.892 176.094 0.077 0.000 1.025 191 V CA -1.924 60.397 62.300 0.034 0.000 0.859 191 V CB 1.552 33.383 31.823 0.014 0.000 0.988 191 V HN 0.574 nan 8.190 nan 0.000 0.431 192 P HA 0.326 nan 4.420 nan 0.000 0.268 192 P C -0.394 176.988 177.300 0.136 0.000 1.205 192 P CA 0.193 63.346 63.100 0.088 0.000 0.771 192 P CB 0.738 32.478 31.700 0.067 0.000 0.858 193 A N 2.519 125.461 122.820 0.203 0.000 2.247 193 A HA 0.366 4.774 4.320 0.147 0.000 0.313 193 A C 0.886 178.583 177.584 0.188 0.000 1.109 193 A CA -0.310 51.900 52.037 0.288 0.000 0.890 193 A CB -0.108 19.156 19.000 0.440 0.000 1.239 193 A HN 0.542 nan 8.150 nan 0.000 0.506 194 D N 0.134 120.642 120.400 0.179 0.000 2.108 194 D HA -0.135 4.593 4.640 0.147 0.000 0.190 194 D C 0.562 176.937 176.300 0.125 0.000 0.995 194 D CA 1.359 55.431 54.000 0.120 0.000 0.834 194 D CB -0.573 40.285 40.800 0.097 0.000 0.967 194 D HN 0.639 nan 8.370 nan 0.000 0.446 195 E N -0.117 120.153 120.200 0.118 0.000 2.437 195 E HA -0.054 4.384 4.350 0.147 0.000 0.263 195 E C -0.487 176.248 176.600 0.225 0.000 1.030 195 E CA -0.249 56.230 56.400 0.131 0.000 0.934 195 E CB 0.312 30.018 29.700 0.009 0.000 0.943 195 E HN 0.240 nan 8.360 nan 0.000 0.444 196 Y N 1.641 122.019 120.300 0.130 0.000 2.578 196 Y HA 0.169 4.806 4.550 0.145 0.000 0.339 196 Y C 1.118 177.141 175.900 0.205 0.000 1.231 196 Y CA 0.974 59.154 58.100 0.135 0.000 1.461 196 Y CB 0.655 39.173 38.460 0.097 0.000 1.323 196 Y HN 0.716 nan 8.280 nan 0.000 0.590 197 G N 3.436 111.820 108.800 -0.692 0.000 2.225 197 G HA2 -0.329 3.719 3.960 0.147 0.000 0.267 197 G HA3 -0.329 3.719 3.960 0.147 0.000 0.267 197 G C -0.822 173.948 174.900 -0.217 0.000 1.024 197 G CA 0.459 45.206 45.100 -0.589 0.000 0.784 197 G HN 0.721 nan 8.290 nan 0.000 0.507 198 Y N 0.102 120.327 120.300 -0.125 0.000 2.421 198 Y HA 0.566 5.218 4.550 0.170 0.000 0.339 198 Y C 0.450 176.334 175.900 -0.027 0.000 0.996 198 Y CA -0.192 57.872 58.100 -0.061 0.000 1.046 198 Y CB 2.320 40.759 38.460 -0.035 0.000 1.226 198 Y HN 0.339 nan 8.280 nan 0.000 0.445 199 S N 1.485 117.227 115.700 0.070 0.000 2.648 199 S HA 0.684 5.242 4.470 0.147 0.000 0.305 199 S C -1.594 173.018 174.600 0.021 0.000 1.094 199 S CA -0.995 57.239 58.200 0.057 0.000 0.983 199 S CB 1.919 65.106 63.200 -0.021 0.000 1.101 199 S HN 0.494 nan 8.310 nan 0.000 0.514 200 Y N -0.057 120.201 120.300 -0.070 0.000 2.549 200 Y HA 0.592 5.169 4.550 0.046 0.000 0.339 200 Y C -0.498 175.249 175.900 -0.256 0.000 1.053 200 Y CA -0.984 57.035 58.100 -0.135 0.000 1.105 200 Y CB 1.423 39.839 38.460 -0.073 0.000 1.258 200 Y HN 0.472 nan 8.280 nan 0.000 0.478 201 L N 2.762 123.826 121.223 -0.265 0.000 2.305 201 L HA 0.324 4.752 4.340 0.147 0.000 0.284 201 L C -1.216 175.555 176.870 -0.165 0.000 1.013 201 L CA -0.641 53.912 54.840 -0.478 0.000 0.819 201 L CB 1.362 42.612 42.059 -1.348 0.000 1.227 201 L HN 0.569 nan 8.230 nan 0.000 0.417 202 D N 3.855 124.232 120.400 -0.039 0.000 2.441 202 D HA 0.351 5.079 4.640 0.147 0.000 0.231 202 D C -0.965 175.398 176.300 0.105 0.000 1.073 202 D CA -0.381 53.657 54.000 0.064 0.000 0.850 202 D CB 1.395 42.210 40.800 0.026 0.000 1.062 202 D HN 0.138 nan 8.370 nan 0.000 0.524 203 L N 3.198 124.534 121.223 0.189 0.000 2.312 203 L HA 0.467 4.895 4.340 0.147 0.000 0.281 203 L C -0.642 176.282 176.870 0.089 0.000 1.070 203 L CA -0.046 54.894 54.840 0.168 0.000 0.805 203 L CB 1.371 43.552 42.059 0.203 0.000 1.174 203 L HN 0.427 nan 8.230 nan 0.000 0.434 204 Q N 3.542 123.380 119.800 0.064 0.000 2.340 204 Q HA 0.581 5.009 4.340 0.147 0.000 0.268 204 Q C -1.857 174.160 176.000 0.029 0.000 1.031 204 Q CA -0.797 55.029 55.803 0.040 0.000 0.804 204 Q CB 1.800 30.558 28.738 0.033 0.000 1.286 204 Q HN 0.526 nan 8.270 nan 0.000 0.448 205 L N 2.901 124.136 121.223 0.019 0.000 2.408 205 L HA 0.435 4.863 4.340 0.147 0.000 0.268 205 L C -1.198 175.677 176.870 0.008 0.000 0.986 205 L CA -0.193 54.653 54.840 0.010 0.000 0.820 205 L CB 2.137 44.198 42.059 0.003 0.000 1.303 205 L HN 0.689 nan 8.230 nan 0.000 0.411 206 Q N 4.041 123.844 119.800 0.006 0.000 2.347 206 Q HA 0.468 4.896 4.340 0.147 0.000 0.265 206 Q C -0.602 175.399 176.000 0.001 0.000 1.024 206 Q CA -0.501 55.305 55.803 0.005 0.000 0.731 206 Q CB 2.799 31.542 28.738 0.007 0.000 1.245 206 Q HN 0.488 nan 8.270 nan 0.000 0.472 207 R N 0.932 121.432 120.500 -0.000 0.000 2.606 207 R HA 0.511 4.939 4.340 0.147 0.000 0.249 207 R C -0.174 176.125 176.300 -0.002 0.000 1.127 207 R CA -0.526 55.571 56.100 -0.004 0.000 1.133 207 R CB 1.341 31.638 30.300 -0.005 0.000 1.243 207 R HN 0.392 nan 8.270 nan 0.000 0.558 208 R N -0.945 119.552 120.500 -0.004 0.000 2.782 208 R HA 0.397 4.825 4.340 0.147 0.000 0.258 208 R C 0.032 176.333 176.300 0.002 0.000 1.055 208 R CA -0.024 56.075 56.100 -0.002 0.000 1.065 208 R CB 1.642 31.938 30.300 -0.007 0.000 1.172 208 R HN 0.730 nan 8.270 nan 0.000 0.510 209 A N 1.431 124.255 122.820 0.007 0.000 2.115 209 A HA 0.215 4.623 4.320 0.147 0.000 0.211 209 A C -0.343 177.249 177.584 0.014 0.000 1.169 209 A CA 0.655 52.699 52.037 0.012 0.000 0.787 209 A CB 0.269 19.279 19.000 0.016 0.000 0.858 209 A HN 0.287 nan 8.150 nan 0.000 0.474 210 L N -3.015 118.217 121.223 0.015 0.000 2.765 210 L HA 0.523 4.951 4.340 0.147 0.000 0.263 210 L C -2.950 173.917 176.870 -0.004 0.000 1.068 210 L CA -1.801 53.047 54.840 0.014 0.000 0.903 210 L CB 0.094 42.177 42.059 0.041 0.000 1.512 210 L HN -0.222 nan 8.230 nan 0.000 0.404 211 P HA 0.500 nan 4.420 nan 0.000 0.279 211 P C -1.044 176.204 177.300 -0.086 0.000 1.282 211 P CA -0.649 62.417 63.100 -0.056 0.000 0.788 211 P CB 0.543 32.200 31.700 -0.071 0.000 1.139 212 R N -0.041 120.387 120.500 -0.121 0.000 2.294 212 R HA 0.542 4.970 4.340 0.147 0.000 0.319 212 R C -1.101 175.042 176.300 -0.262 0.000 0.984 212 R CA -0.694 55.305 56.100 -0.168 0.000 0.861 212 R CB 0.840 31.068 30.300 -0.119 0.000 1.104 212 R HN 0.200 nan 8.270 nan 0.000 0.451 213 V N 3.169 122.810 119.914 -0.455 0.000 2.513 213 V HA 0.608 4.816 4.120 0.147 0.000 0.299 213 V C -0.981 174.860 176.094 -0.422 0.000 1.035 213 V CA -0.118 61.874 62.300 -0.514 0.000 0.889 213 V CB 2.021 33.370 31.823 -0.790 0.000 0.988 213 V HN 0.808 nan 8.190 nan 0.000 0.440 214 S N 6.590 122.150 115.700 -0.234 0.000 2.548 214 S HA 0.850 5.408 4.470 0.147 0.000 0.286 214 S C -1.117 173.451 174.600 -0.052 0.000 1.098 214 S CA -0.597 57.536 58.200 -0.111 0.000 0.930 214 S CB 1.748 64.919 63.200 -0.047 0.000 1.070 214 S HN 0.696 nan 8.310 nan 0.000 0.480 215 L N 0.739 121.958 121.223 -0.006 0.000 2.376 215 L HA 0.995 5.423 4.340 0.147 0.000 0.258 215 L C 0.049 176.938 176.870 0.032 0.000 1.013 215 L CA -0.709 54.143 54.840 0.021 0.000 0.822 215 L CB 2.412 44.485 42.059 0.023 0.000 1.388 215 L HN 0.857 nan 8.230 nan 0.000 0.413 216 G N 0.995 109.822 108.800 0.045 0.000 2.667 216 G HA2 0.606 4.654 3.960 0.147 0.000 0.294 216 G HA3 0.606 4.654 3.960 0.147 0.000 0.294 216 G C -2.087 172.845 174.900 0.053 0.000 1.467 216 G CA -0.535 44.584 45.100 0.032 0.000 0.852 216 G HN 0.458 nan 8.290 nan 0.000 0.521 217 M N 1.013 120.623 119.600 0.016 0.000 2.528 217 M HA 0.694 5.262 4.480 0.147 0.000 0.321 217 M C -1.566 174.733 176.300 -0.002 0.000 1.153 217 M CA -0.622 54.705 55.300 0.044 0.000 0.951 217 M CB 2.426 35.020 32.600 -0.010 0.000 1.705 217 M HN 0.708 nan 8.290 nan 0.000 0.451 218 D N 1.719 122.143 120.400 0.040 0.000 2.654 218 D HA 0.375 5.103 4.640 0.147 0.000 0.231 218 D C -1.970 174.340 176.300 0.016 0.000 1.239 218 D CA -0.611 53.358 54.000 -0.051 0.000 0.790 218 D CB 1.464 42.249 40.800 -0.026 0.000 1.480 218 D HN 0.700 nan 8.370 nan 0.000 0.442 219 N N 1.517 120.158 118.700 -0.099 0.000 2.443 219 N HA 0.662 5.490 4.740 0.147 0.000 0.269 219 N C -1.207 174.420 175.510 0.194 0.000 0.985 219 N CA -0.574 52.486 53.050 0.016 0.000 0.921 219 N CB 2.114 40.575 38.487 -0.043 0.000 1.195 219 N HN 0.355 nan 8.380 nan 0.000 0.492 230 Y N 3.711 124.107 120.300 0.160 0.000 2.721 230 Y HA 0.021 4.659 4.550 0.146 0.000 0.329 230 Y C 0.440 176.424 175.900 0.141 0.000 1.211 230 Y CA 0.860 59.050 58.100 0.150 0.000 1.512 230 Y CB 0.258 38.828 38.460 0.184 0.000 1.249 230 Y HN -0.071 nan 8.280 nan 0.000 0.549 231 K N 5.596 126.123 120.400 0.213 0.000 2.450 231 K HA 0.308 4.716 4.320 0.147 0.000 0.257 231 K C -1.728 174.918 176.600 0.076 0.000 0.953 231 K CA -0.814 55.502 56.287 0.048 0.000 0.844 231 K CB 0.746 33.238 32.500 -0.014 0.000 1.103 231 K HN 0.657 nan 8.250 nan 0.000 0.429 232 Y N 2.424 122.735 120.300 0.018 0.000 2.429 232 Y HA 0.561 5.198 4.550 0.146 0.000 0.342 232 Y C -0.567 175.315 175.900 -0.030 0.000 1.004 232 Y CA -0.989 57.103 58.100 -0.012 0.000 1.075 232 Y CB 1.150 39.592 38.460 -0.030 0.000 1.214 232 Y HN 0.545 nan 8.280 nan 0.000 0.455 233 N N 1.665 120.433 118.700 0.114 0.000 2.647 233 N HA 0.813 5.641 4.740 0.147 0.000 0.266 233 N C -1.877 173.678 175.510 0.075 0.000 1.373 233 N CA -0.964 52.110 53.050 0.041 0.000 0.807 233 N CB 2.310 40.792 38.487 -0.007 0.000 1.513 233 N HN 1.009 nan 8.380 nan 0.000 0.505 234 A N -0.139 122.710 122.820 0.048 0.000 2.498 234 A HA 0.801 5.209 4.320 0.147 0.000 0.298 234 A C -1.053 176.540 177.584 0.015 0.000 1.075 234 A CA -0.519 51.535 52.037 0.028 0.000 0.714 234 A CB 1.392 20.403 19.000 0.019 0.000 1.299 234 A HN 1.019 nan 8.150 nan 0.000 0.407 235 S N -0.484 115.191 115.700 -0.041 0.000 2.537 235 S HA 0.772 5.330 4.470 0.147 0.000 0.270 235 S C -1.258 173.204 174.600 -0.231 0.000 1.142 235 S CA -0.672 57.439 58.200 -0.148 0.000 0.870 235 S CB 1.355 64.515 63.200 -0.066 0.000 1.112 235 S HN 1.220 nan 8.310 nan 0.000 0.466 236 V N 1.400 121.127 119.914 -0.312 0.000 2.656 236 V HA 0.744 4.952 4.120 0.147 0.000 0.307 236 V C -0.633 175.292 176.094 -0.282 0.000 1.051 236 V CA -0.425 61.722 62.300 -0.255 0.000 0.893 236 V CB 2.236 33.949 31.823 -0.183 0.000 0.999 236 V HN 1.066 nan 8.190 nan 0.000 0.426 237 T N 3.822 118.252 114.554 -0.205 0.000 2.906 237 T HA 0.689 5.126 4.350 0.147 0.000 0.302 237 T C -0.225 174.417 174.700 -0.097 0.000 1.002 237 T CA -0.245 61.761 62.100 -0.157 0.000 0.988 237 T CB 1.389 70.177 68.868 -0.133 0.000 0.972 237 T HN 0.935 nan 8.240 nan 0.000 0.447 238 A N 4.231 127.012 122.820 -0.065 0.000 2.324 238 A HA 0.798 5.206 4.320 0.147 0.000 0.330 238 A C -0.125 177.456 177.584 -0.006 0.000 1.165 238 A CA -0.821 51.196 52.037 -0.033 0.000 0.813 238 A CB 0.724 19.710 19.000 -0.023 0.000 1.197 238 A HN 0.775 nan 8.150 nan 0.000 0.484 239 N N 1.296 119.991 118.700 -0.009 0.000 2.272 239 N HA 0.338 5.166 4.740 0.147 0.000 0.305 239 N C -1.305 174.208 175.510 0.005 0.000 1.103 239 N CA -0.476 52.570 53.050 -0.007 0.000 0.791 239 N CB 1.699 40.169 38.487 -0.029 0.000 1.356 239 N HN 0.658 nan 8.380 nan 0.000 0.486 240 D N 0.791 121.196 120.400 0.008 0.000 2.870 240 D HA -0.161 4.567 4.640 0.147 0.000 0.228 240 D C 1.262 177.583 176.300 0.036 0.000 1.147 240 D CA 0.451 54.459 54.000 0.013 0.000 0.757 240 D CB -1.166 39.630 40.800 -0.006 0.000 1.091 240 D HN 0.500 nan 8.370 nan 0.000 0.429 241 L N 0.002 121.266 121.223 0.068 0.000 1.961 241 L HA -0.114 4.314 4.340 0.147 0.000 0.210 241 L C 2.810 179.722 176.870 0.070 0.000 1.072 241 L CA 1.052 55.929 54.840 0.062 0.000 0.749 241 L CB -0.430 41.672 42.059 0.071 0.000 0.889 241 L HN 0.165 nan 8.230 nan 0.000 0.432 242 L N -0.124 121.171 121.223 0.121 0.000 2.353 242 L HA -0.105 4.323 4.340 0.147 0.000 0.220 242 L C 1.273 178.187 176.870 0.073 0.000 1.133 242 L CA 0.932 55.838 54.840 0.109 0.000 0.798 242 L CB -0.436 41.732 42.059 0.183 0.000 0.922 242 L HN 0.699 nan 8.230 nan 0.000 0.445 243 G N -0.151 108.682 108.800 0.056 0.000 2.130 243 G HA2 -0.265 3.783 3.960 0.147 0.000 0.216 243 G HA3 -0.265 3.783 3.960 0.147 0.000 0.216 243 G C 0.144 175.065 174.900 0.034 0.000 0.999 243 G CA -0.048 45.073 45.100 0.035 0.000 0.686 243 G HN 0.284 nan 8.290 nan 0.000 0.515 244 L N 0.423 121.662 121.223 0.027 0.000 2.999 244 L HA 0.342 4.770 4.340 0.147 0.000 0.263 244 L C 0.791 177.632 176.870 -0.048 0.000 1.320 244 L CA -0.594 54.252 54.840 0.010 0.000 0.913 244 L CB 0.156 42.240 42.059 0.041 0.000 1.296 244 L HN 0.173 nan 8.230 nan 0.000 0.546 245 N N 0.254 118.921 118.700 -0.054 0.000 2.678 245 N HA -0.192 4.636 4.740 0.147 0.000 0.249 245 N C -0.078 175.364 175.510 -0.113 0.000 1.119 245 N CA 1.317 54.318 53.050 -0.081 0.000 0.718 245 N CB -1.201 37.229 38.487 -0.096 0.000 1.060 245 N HN 0.654 nan 8.380 nan 0.000 0.552 246 D N -0.184 120.146 120.400 -0.117 0.000 2.344 246 D HA 0.300 5.028 4.640 0.147 0.000 0.244 246 D C 0.161 176.374 176.300 -0.146 0.000 1.134 246 D CA 0.249 54.117 54.000 -0.219 0.000 0.930 246 D CB 0.734 41.357 40.800 -0.295 0.000 1.175 246 D HN -0.012 nan 8.370 nan 0.000 0.437 247 T N 0.556 114.996 114.554 -0.191 0.000 2.881 247 T HA 0.477 4.915 4.350 0.147 0.000 0.290 247 T C -0.323 174.393 174.700 0.027 0.000 1.000 247 T CA -0.770 61.287 62.100 -0.071 0.000 0.978 247 T CB 1.204 70.021 68.868 -0.086 0.000 0.997 247 T HN 0.404 nan 8.240 nan 0.000 0.443 248 L N 2.598 123.882 121.223 0.102 0.000 2.376 248 L HA 0.836 5.264 4.340 0.147 0.000 0.275 248 L C -0.384 176.497 176.870 0.018 0.000 0.987 248 L CA -0.311 54.632 54.840 0.172 0.000 0.828 248 L CB 1.133 43.324 42.059 0.220 0.000 1.249 248 L HN 0.854 nan 8.230 nan 0.000 0.409 249 G N 5.548 114.344 108.800 -0.008 0.000 2.707 249 G HA2 0.582 4.630 3.960 0.147 0.000 0.299 249 G HA3 0.582 4.630 3.960 0.147 0.000 0.299 249 G C -1.576 173.189 174.900 -0.225 0.000 1.442 249 G CA -0.618 44.361 45.100 -0.203 0.000 1.009 249 G HN 0.672 nan 8.290 nan 0.000 0.515 250 L N 0.204 121.235 121.223 -0.320 0.000 2.319 250 L HA 0.746 5.174 4.340 0.147 0.000 0.281 250 L C -1.372 175.346 176.870 -0.254 0.000 1.005 250 L CA -1.241 53.505 54.840 -0.157 0.000 0.828 250 L CB 1.025 43.049 42.059 -0.059 0.000 1.227 250 L HN 0.379 nan 8.230 nan 0.000 0.415 251 Y N 4.798 125.106 120.300 0.014 0.000 2.377 251 Y HA 0.739 5.377 4.550 0.147 0.000 0.339 251 Y C 0.180 176.067 175.900 -0.022 0.000 1.011 251 Y CA -1.112 56.980 58.100 -0.013 0.000 1.093 251 Y CB 2.012 40.453 38.460 -0.032 0.000 1.201 251 Y HN 0.583 nan 8.280 nan 0.000 0.455 252 I N 0.862 121.475 120.570 0.071 0.000 2.828 252 I HA 0.998 5.256 4.170 0.147 0.000 0.302 252 I C -0.710 175.317 176.117 -0.150 0.000 1.101 252 I CA -0.563 60.666 61.300 -0.119 0.000 1.031 252 I CB 2.050 39.955 38.000 -0.158 0.000 1.231 252 I HN 0.681 nan 8.210 nan 0.000 0.427 253 G N 4.943 113.576 108.800 -0.278 0.000 2.667 253 G HA2 0.541 4.589 3.960 0.147 0.000 0.294 253 G HA3 0.541 4.589 3.960 0.147 0.000 0.294 253 G C -2.090 172.606 174.900 -0.339 0.000 1.467 253 G CA -0.746 44.199 45.100 -0.258 0.000 0.852 253 G HN 1.085 nan 8.290 nan 0.000 0.521 254 N N -0.047 118.399 118.700 -0.423 0.000 2.405 254 N HA 0.414 5.242 4.740 0.147 0.000 0.274 254 N C -1.140 174.067 175.510 -0.505 0.000 1.170 254 N CA -0.947 51.847 53.050 -0.426 0.000 0.848 254 N CB 2.433 40.685 38.487 -0.391 0.000 1.629 254 N HN 0.663 nan 8.380 nan 0.000 0.481 255 R N 0.762 121.028 120.500 -0.389 0.000 2.404 255 R HA 0.277 4.705 4.340 0.147 0.000 0.291 255 R C -0.926 175.149 176.300 -0.375 0.000 1.025 255 R CA -0.573 55.333 56.100 -0.323 0.000 0.991 255 R CB 0.717 30.870 30.300 -0.245 0.000 1.053 255 R HN 0.704 nan 8.270 nan 0.000 0.479 256 Y N 3.758 123.941 120.300 -0.194 0.000 2.335 256 Y HA 0.317 4.955 4.550 0.147 0.000 0.323 256 Y C -1.189 174.788 175.900 0.128 0.000 1.224 256 Y CA -0.082 57.997 58.100 -0.035 0.000 1.241 256 Y CB 0.789 39.413 38.460 0.273 0.000 1.235 256 Y HN 0.555 nan 8.280 nan 0.000 0.492 257 Y N 2.885 122.616 120.300 -0.947 0.000 2.876 257 Y HA 0.346 4.984 4.550 0.147 0.000 0.317 257 Y C 0.606 175.918 175.900 -0.981 0.000 1.369 257 Y CA -1.399 56.224 58.100 -0.796 0.000 1.101 257 Y CB 1.540 39.809 38.460 -0.318 0.000 1.346 257 Y HN 0.498 nan 8.280 nan 0.000 0.505 258 R N 0.280 120.637 120.500 -0.238 0.000 2.072 258 R HA 0.069 4.497 4.340 0.147 0.000 0.214 258 R C -0.371 175.914 176.300 -0.024 0.000 1.168 258 R CA 0.821 56.852 56.100 -0.114 0.000 1.020 258 R CB -0.120 30.146 30.300 -0.057 0.000 0.914 258 R HN 0.488 nan 8.270 nan 0.000 0.449 259 D N 1.056 121.444 120.400 -0.020 0.000 2.402 259 D HA 0.232 4.960 4.640 0.147 0.000 0.235 259 D C -1.383 174.988 176.300 0.118 0.000 1.226 259 D CA 0.212 54.230 54.000 0.030 0.000 0.918 259 D CB 1.139 41.932 40.800 -0.012 0.000 1.043 259 D HN 0.409 nan 8.370 nan 0.000 0.506 260 A N 2.471 125.359 122.820 0.114 0.000 2.654 260 A HA 0.632 5.039 4.320 0.147 0.000 0.345 260 A C 0.851 178.496 177.584 0.102 0.000 1.368 260 A CA -0.215 51.897 52.037 0.125 0.000 0.895 260 A CB 0.804 19.869 19.000 0.109 0.000 1.143 260 A HN 0.545 nan 8.150 nan 0.000 0.490 261 G N -0.201 108.670 108.800 0.119 0.000 2.892 261 G HA2 0.193 4.241 3.960 0.147 0.000 0.184 261 G HA3 0.193 4.241 3.960 0.147 0.000 0.184 261 G C 0.356 175.397 174.900 0.235 0.000 1.238 261 G CA 0.011 45.204 45.100 0.155 0.000 0.722 261 G HN 0.578 nan 8.290 nan 0.000 0.777 262 H N 0.999 120.093 119.070 0.041 0.000 2.767 262 H HA 0.308 4.952 4.556 0.147 0.000 0.235 262 H C -1.222 174.148 175.328 0.070 0.000 1.256 262 H CA -0.168 55.906 56.048 0.042 0.000 0.957 262 H CB 0.920 30.694 29.762 0.020 0.000 2.117 262 H HN 0.177 nan 8.280 nan 0.000 0.602 263 D N 1.125 121.610 120.400 0.142 0.000 2.602 263 D HA 0.506 5.234 4.640 0.147 0.000 0.245 263 D C -1.048 175.527 176.300 0.458 0.000 1.325 263 D CA -0.111 54.029 54.000 0.234 0.000 0.952 263 D CB 2.227 43.028 40.800 0.002 0.000 1.317 263 D HN 0.368 nan 8.370 nan 0.000 0.577 264 A N 2.615 125.623 122.820 0.313 0.000 2.577 264 A HA 0.585 4.992 4.320 0.147 0.000 0.297 264 A C -1.358 176.214 177.584 -0.021 0.000 1.060 264 A CA -0.687 51.350 52.037 0.000 0.000 0.697 264 A CB 2.058 21.035 19.000 -0.039 0.000 1.281 264 A HN 0.400 nan 8.150 nan 0.000 0.402 265 E N 0.855 120.942 120.200 -0.188 0.000 2.281 265 E HA 0.599 5.037 4.350 0.147 0.000 0.266 265 E C -0.819 175.671 176.600 -0.185 0.000 0.893 265 E CA -0.459 55.870 56.400 -0.118 0.000 0.798 265 E CB 1.378 31.009 29.700 -0.116 0.000 1.245 265 E HN 0.774 nan 8.360 nan 0.000 0.410 266 R N 3.069 123.481 120.500 -0.146 0.000 2.710 266 R HA 0.504 4.932 4.340 0.147 0.000 0.270 266 R C -1.933 174.241 176.300 -0.211 0.000 1.021 266 R CA -0.504 55.469 56.100 -0.211 0.000 0.889 266 R CB 1.304 31.490 30.300 -0.191 0.000 1.243 266 R HN 0.651 nan 8.270 nan 0.000 0.464 267 N N 0.337 118.827 118.700 -0.350 0.000 2.859 267 N HA 0.349 5.177 4.740 0.147 0.000 0.250 267 N C -2.038 173.197 175.510 -0.459 0.000 1.341 267 N CA -0.766 52.127 53.050 -0.262 0.000 0.881 267 N CB 1.030 39.429 38.487 -0.147 0.000 1.516 267 N HN 0.426 nan 8.380 nan 0.000 0.503 268 Y N -0.872 119.451 120.300 0.038 0.000 2.536 268 Y HA 0.673 5.311 4.550 0.146 0.000 0.347 268 Y C -0.914 175.023 175.900 0.063 0.000 1.000 268 Y CA -0.775 57.361 58.100 0.060 0.000 1.051 268 Y CB 2.342 40.846 38.460 0.073 0.000 1.259 268 Y HN 0.626 nan 8.280 nan 0.000 0.468 269 D N 1.161 121.703 120.400 0.236 0.000 2.964 269 D HA 0.508 5.236 4.640 0.147 0.000 0.234 269 D C -1.995 174.421 176.300 0.193 0.000 1.223 269 D CA -0.315 53.798 54.000 0.189 0.000 0.889 269 D CB 2.020 42.928 40.800 0.180 0.000 1.609 269 D HN 0.329 nan 8.370 nan 0.000 0.523 270 L N 3.586 124.890 121.223 0.134 0.000 2.356 270 L HA 0.649 5.077 4.340 0.147 0.000 0.277 270 L C -1.450 175.493 176.870 0.123 0.000 0.996 270 L CA -0.319 54.584 54.840 0.105 0.000 0.822 270 L CB 1.269 43.362 42.059 0.056 0.000 1.256 270 L HN 0.485 nan 8.230 nan 0.000 0.413 271 M N 5.488 125.176 119.600 0.146 0.000 2.263 271 M HA 0.349 4.917 4.480 0.147 0.000 0.295 271 M C -1.762 174.663 176.300 0.209 0.000 1.028 271 M CA -0.642 54.753 55.300 0.159 0.000 0.921 271 M CB 2.241 34.942 32.600 0.169 0.000 1.601 271 M HN 0.454 nan 8.290 nan 0.000 0.440 272 Y N 1.120 121.435 120.300 0.024 0.000 2.376 272 Y HA 0.669 5.307 4.550 0.146 0.000 0.340 272 Y C -0.933 174.971 175.900 0.005 0.000 0.965 272 Y CA -0.821 57.285 58.100 0.010 0.000 1.078 272 Y CB 2.043 40.510 38.460 0.013 0.000 1.193 272 Y HN 0.701 nan 8.280 nan 0.000 0.452 273 S N 3.918 119.367 115.700 -0.417 0.000 2.526 273 S HA 0.856 5.414 4.470 0.147 0.000 0.293 273 S C -1.914 172.381 174.600 -0.507 0.000 1.092 273 S CA -0.523 57.470 58.200 -0.345 0.000 0.980 273 S CB 1.056 64.143 63.200 -0.187 0.000 1.048 273 S HN 0.434 nan 8.310 nan 0.000 0.483 274 V N 6.591 126.306 119.914 -0.332 0.000 2.559 274 V HA 0.467 4.675 4.120 0.147 0.000 0.289 274 V C -2.431 173.572 176.094 -0.151 0.000 1.036 274 V CA -1.347 60.792 62.300 -0.268 0.000 0.887 274 V CB 1.905 33.583 31.823 -0.242 0.000 1.022 274 V HN 0.727 nan 8.190 nan 0.000 0.442 275 P HA 0.569 nan 4.420 nan 0.000 0.284 275 P C -1.040 176.192 177.300 -0.113 0.000 1.258 275 P CA -0.506 62.528 63.100 -0.109 0.000 0.824 275 P CB 2.152 33.783 31.700 -0.115 0.000 1.038 276 L N 1.909 123.065 121.223 -0.112 0.000 2.470 276 L HA 0.379 4.807 4.340 0.147 0.000 0.256 276 L C 1.134 177.912 176.870 -0.153 0.000 1.357 276 L CA -0.351 54.378 54.840 -0.185 0.000 0.902 276 L CB 0.776 42.747 42.059 -0.146 0.000 1.121 276 L HN 0.763 nan 8.230 nan 0.000 0.507 277 G N 1.542 110.265 108.800 -0.129 0.000 2.950 277 G HA2 -0.343 3.705 3.960 0.147 0.000 0.299 277 G HA3 -0.343 3.705 3.960 0.147 0.000 0.299 277 G C 0.898 175.792 174.900 -0.009 0.000 1.310 277 G CA 0.687 45.755 45.100 -0.055 0.000 0.994 277 G HN 0.503 nan 8.290 nan 0.000 0.575 278 R N 0.788 121.288 120.500 0.001 0.000 2.225 278 R HA 0.270 4.698 4.340 0.147 0.000 0.194 278 R C 1.594 177.903 176.300 0.016 0.000 0.957 278 R CA 0.914 57.027 56.100 0.023 0.000 1.042 278 R CB 0.212 30.532 30.300 0.033 0.000 1.004 278 R HN 0.685 nan 8.270 nan 0.000 0.509 279 T N -0.117 114.439 114.554 0.003 0.000 2.910 279 T HA 0.277 4.715 4.350 0.147 0.000 0.293 279 T C -0.181 174.512 174.700 -0.011 0.000 1.015 279 T CA -0.504 61.599 62.100 0.006 0.000 1.094 279 T CB 1.594 70.470 68.868 0.012 0.000 0.968 279 T HN 0.068 nan 8.240 nan 0.000 0.521 280 R N 3.217 123.713 120.500 -0.007 0.000 2.621 280 R HA 0.562 4.990 4.340 0.147 0.000 0.284 280 R C -1.372 174.916 176.300 -0.021 0.000 0.998 280 R CA -0.811 55.271 56.100 -0.030 0.000 0.895 280 R CB 1.282 31.559 30.300 -0.039 0.000 1.195 280 R HN 0.705 nan 8.270 nan 0.000 0.450 281 L N 3.383 124.585 121.223 -0.035 0.000 2.322 281 L HA 0.511 4.939 4.340 0.147 0.000 0.279 281 L C -0.605 176.244 176.870 -0.036 0.000 1.036 281 L CA -0.719 54.111 54.840 -0.017 0.000 0.807 281 L CB 1.804 43.862 42.059 -0.001 0.000 1.226 281 L HN 0.512 nan 8.230 nan 0.000 0.433 282 D N 3.400 123.798 120.400 -0.004 0.000 2.896 282 D HA 0.622 5.350 4.640 0.147 0.000 0.241 282 D C -1.083 175.249 176.300 0.053 0.000 1.188 282 D CA -0.307 53.695 54.000 0.003 0.000 0.879 282 D CB 3.003 43.792 40.800 -0.019 0.000 1.553 282 D HN 0.093 nan 8.370 nan 0.000 0.515 283 L N 1.597 122.876 121.223 0.095 0.000 2.381 283 L HA 0.460 4.888 4.340 0.147 0.000 0.268 283 L C -0.391 176.557 176.870 0.130 0.000 0.997 283 L CA -0.385 54.534 54.840 0.133 0.000 0.818 283 L CB 2.132 44.305 42.059 0.189 0.000 1.310 283 L HN 0.191 nan 8.230 nan 0.000 0.416 284 Q N 0.895 120.764 119.800 0.114 0.000 2.320 284 Q HA 0.732 5.160 4.340 0.147 0.000 0.272 284 Q C -1.559 174.488 176.000 0.079 0.000 1.023 284 Q CA -0.783 55.075 55.803 0.092 0.000 0.855 284 Q CB 3.103 31.879 28.738 0.063 0.000 1.367 284 Q HN 0.693 nan 8.270 nan 0.000 0.406 285 T N -1.304 113.277 114.554 0.046 0.000 3.109 285 T HA 0.752 5.190 4.350 0.147 0.000 0.311 285 T C -0.374 174.309 174.700 -0.028 0.000 1.011 285 T CA -0.806 61.273 62.100 -0.035 0.000 1.026 285 T CB 1.528 70.387 68.868 -0.014 0.000 1.047 285 T HN 0.629 nan 8.240 nan 0.000 0.448 286 G N 1.091 109.853 108.800 -0.063 0.000 2.571 286 G HA2 0.629 4.677 3.960 0.147 0.000 0.304 286 G HA3 0.629 4.677 3.960 0.147 0.000 0.304 286 G C -2.241 172.706 174.900 0.079 0.000 1.314 286 G CA -0.944 44.172 45.100 0.028 0.000 0.975 286 G HN 0.733 nan 8.290 nan 0.000 0.485 287 Y N 1.847 122.155 120.300 0.012 0.000 2.346 287 Y HA 0.608 5.246 4.550 0.147 0.000 0.332 287 Y C -0.003 175.967 175.900 0.117 0.000 0.985 287 Y CA -1.110 57.010 58.100 0.033 0.000 1.112 287 Y CB 1.955 40.424 38.460 0.015 0.000 1.170 287 Y HN 0.742 nan 8.280 nan 0.000 0.447 288 S N 3.117 118.569 115.700 -0.413 0.000 2.568 288 S HA 0.966 5.523 4.470 0.147 0.000 0.293 288 S C -0.741 173.622 174.600 -0.396 0.000 1.089 288 S CA -0.398 57.625 58.200 -0.295 0.000 0.945 288 S CB 2.149 65.261 63.200 -0.147 0.000 1.077 288 S HN 0.815 nan 8.310 nan 0.000 0.485 289 T N -0.808 113.627 114.554 -0.198 0.000 2.894 289 T HA 0.739 5.177 4.350 0.147 0.000 0.309 289 T C -1.289 173.420 174.700 0.015 0.000 1.208 289 T CA -0.820 61.202 62.100 -0.130 0.000 1.016 289 T CB 1.126 69.902 68.868 -0.152 0.000 1.192 289 T HN 1.431 nan 8.240 nan 0.000 0.491 290 Y N -0.824 119.426 120.300 -0.084 0.000 2.581 290 Y HA 0.868 5.506 4.550 0.146 0.000 0.337 290 Y C -1.454 174.417 175.900 -0.049 0.000 1.108 290 Y CA -1.460 56.604 58.100 -0.061 0.000 1.033 290 Y CB 1.681 40.116 38.460 -0.041 0.000 1.318 290 Y HN 0.784 nan 8.280 nan 0.000 0.459 291 R N 2.613 123.140 120.500 0.046 0.000 2.518 291 R HA 0.496 4.924 4.340 0.147 0.000 0.296 291 R C -1.635 174.747 176.300 0.137 0.000 1.080 291 R CA -0.613 55.446 56.100 -0.068 0.000 0.922 291 R CB 1.267 31.402 30.300 -0.276 0.000 1.184 291 R HN 0.720 nan 8.270 nan 0.000 0.445 292 N N 2.192 121.023 118.700 0.218 0.000 2.321 292 N HA 0.430 5.258 4.740 0.147 0.000 0.290 292 N C -0.449 175.147 175.510 0.143 0.000 1.212 292 N CA -0.558 52.603 53.050 0.185 0.000 0.767 292 N CB 2.187 40.790 38.487 0.194 0.000 1.494 292 N HN 0.220 nan 8.380 nan 0.000 0.479 293 L N 0.080 121.352 121.223 0.082 0.000 2.663 293 L HA 0.420 4.848 4.340 0.147 0.000 0.218 293 L C 0.467 177.348 176.870 0.018 0.000 1.043 293 L CA 0.583 55.457 54.840 0.058 0.000 0.876 293 L CB -0.264 41.820 42.059 0.042 0.000 1.263 293 L HN 0.393 nan 8.230 nan 0.000 0.486 303 S N 0.403 116.213 115.700 0.185 0.000 2.579 303 S HA 0.873 5.431 4.470 0.147 0.000 0.290 303 S C -1.630 172.980 174.600 0.017 0.000 1.123 303 S CA -0.093 58.190 58.200 0.139 0.000 0.894 303 S CB 1.316 64.625 63.200 0.181 0.000 1.095 303 S HN 1.409 nan 8.310 nan 0.000 0.450 304 A N 1.508 124.263 122.820 -0.108 0.000 2.515 304 A HA 1.046 5.454 4.320 0.147 0.000 0.296 304 A C 0.077 177.254 177.584 -0.679 0.000 1.094 304 A CA -0.508 51.241 52.037 -0.479 0.000 0.718 304 A CB 1.439 20.253 19.000 -0.309 0.000 1.307 304 A HN 1.985 nan 8.150 nan 0.000 0.408 305 G N -0.332 107.704 108.800 -1.274 0.000 2.612 305 G HA2 0.546 4.594 3.960 0.147 0.000 0.298 305 G HA3 0.546 4.594 3.960 0.147 0.000 0.298 305 G C -1.468 173.310 174.900 -0.204 0.000 1.336 305 G CA -0.657 44.081 45.100 -0.603 0.000 0.953 305 G HN 0.873 nan 8.290 nan 0.000 0.482 306 N N -0.573 118.122 118.700 -0.008 0.000 2.430 306 N HA 0.544 5.372 4.740 0.147 0.000 0.290 306 N C -1.350 174.127 175.510 -0.054 0.000 1.063 306 N CA -0.414 52.606 53.050 -0.050 0.000 0.883 306 N CB 2.110 40.652 38.487 0.091 0.000 1.465 306 N HN 0.433 nan 8.380 nan 0.000 0.493 307 S N 2.420 118.012 115.700 -0.179 0.000 2.647 307 S HA 0.562 5.120 4.470 0.147 0.000 0.300 307 S C -1.235 173.316 174.600 -0.081 0.000 1.129 307 S CA -0.784 57.363 58.200 -0.088 0.000 1.029 307 S CB 0.439 63.611 63.200 -0.048 0.000 1.007 307 S HN 0.561 nan 8.310 nan 0.000 0.484 308 R N 2.015 122.529 120.500 0.024 0.000 2.711 308 R HA 0.804 5.232 4.340 0.147 0.000 0.284 308 R C -0.929 175.265 176.300 -0.177 0.000 0.968 308 R CA -0.947 55.154 56.100 0.001 0.000 0.924 308 R CB 1.797 32.123 30.300 0.044 0.000 1.162 308 R HN 0.622 nan 8.270 nan 0.000 0.465 309 S N 0.946 116.416 115.700 -0.384 0.000 2.556 309 S HA 0.758 5.316 4.470 0.147 0.000 0.271 309 S C -1.091 173.139 174.600 -0.617 0.000 1.135 309 S CA -0.957 57.021 58.200 -0.370 0.000 0.858 309 S CB 1.180 64.321 63.200 -0.098 0.000 1.114 309 S HN 0.430 nan 8.310 nan 0.000 0.468 310 F N -0.124 119.864 119.950 0.063 0.000 2.569 310 F HA 0.868 5.482 4.527 0.146 0.000 0.312 310 F C 0.502 176.331 175.800 0.048 0.000 1.109 310 F CA -0.610 57.422 58.000 0.053 0.000 0.919 310 F CB 2.349 41.378 39.000 0.048 0.000 1.211 310 F HN 1.060 nan 8.300 nan 0.000 0.446 311 G N 1.775 110.710 108.800 0.225 0.000 2.667 311 G HA2 0.713 4.761 3.960 0.147 0.000 0.298 311 G HA3 0.713 4.761 3.960 0.147 0.000 0.298 311 G C -2.530 172.438 174.900 0.115 0.000 1.377 311 G CA -0.795 44.389 45.100 0.141 0.000 0.964 311 G HN 0.570 nan 8.290 nan 0.000 0.493 312 L N 0.608 121.885 121.223 0.090 0.000 2.408 312 L HA 0.764 5.192 4.340 0.147 0.000 0.268 312 L C -0.495 176.411 176.870 0.061 0.000 0.986 312 L CA -0.675 54.210 54.840 0.075 0.000 0.820 312 L CB 2.369 44.470 42.059 0.071 0.000 1.303 312 L HN 0.523 nan 8.230 nan 0.000 0.411 313 K N 3.568 123.997 120.400 0.049 0.000 2.668 313 K HA 0.769 5.177 4.320 0.147 0.000 0.246 313 K C -1.471 175.154 176.600 0.042 0.000 0.976 313 K CA -0.450 55.863 56.287 0.043 0.000 0.902 313 K CB 1.484 33.987 32.500 0.004 0.000 1.172 313 K HN 0.667 nan 8.250 nan 0.000 0.452 314 A N 2.610 125.469 122.820 0.064 0.000 2.289 314 A HA 0.470 4.878 4.320 0.147 0.000 0.298 314 A C -0.349 177.286 177.584 0.086 0.000 1.208 314 A CA -0.288 51.785 52.037 0.060 0.000 0.845 314 A CB 1.040 20.075 19.000 0.059 0.000 1.125 314 A HN 0.611 nan 8.150 nan 0.000 0.517 315 T N 1.521 116.114 114.554 0.067 0.000 2.928 315 T HA 0.625 5.063 4.350 0.147 0.000 0.296 315 T C -0.778 173.955 174.700 0.055 0.000 1.000 315 T CA -0.690 61.465 62.100 0.092 0.000 0.989 315 T CB 0.993 69.906 68.868 0.075 0.000 1.005 315 T HN 0.816 nan 8.240 nan 0.000 0.442 316 R N 4.267 124.799 120.500 0.054 0.000 2.480 316 R HA 0.560 4.988 4.340 0.147 0.000 0.306 316 R C -1.058 175.258 176.300 0.027 0.000 0.958 316 R CA -0.907 55.215 56.100 0.038 0.000 0.861 316 R CB 1.167 31.491 30.300 0.041 0.000 1.171 316 R HN 0.754 nan 8.270 nan 0.000 0.445 317 L N 7.317 128.559 121.223 0.032 0.000 2.363 317 L HA 0.186 4.614 4.340 0.147 0.000 0.286 317 L C 0.142 177.056 176.870 0.072 0.000 1.106 317 L CA -0.141 54.718 54.840 0.031 0.000 0.859 317 L CB 0.384 42.462 42.059 0.031 0.000 1.223 317 L HN 0.919 nan 8.230 nan 0.000 0.446 318 L N 5.850 127.147 121.223 0.125 0.000 2.217 318 L HA -0.066 4.362 4.340 0.147 0.000 0.211 318 L C -0.140 176.912 176.870 0.303 0.000 1.107 318 L CA 0.841 55.816 54.840 0.225 0.000 0.783 318 L CB -0.226 42.036 42.059 0.338 0.000 0.919 318 L HN 0.613 nan 8.230 nan 0.000 0.442 319 Y N -0.499 119.893 120.300 0.153 0.000 2.299 319 Y HA 0.409 5.047 4.550 0.147 0.000 0.318 319 Y C -0.335 175.561 175.900 -0.007 0.000 1.205 319 Y CA -1.171 56.959 58.100 0.051 0.000 1.106 319 Y CB 0.602 39.102 38.460 0.067 0.000 1.246 319 Y HN -0.177 nan 8.280 nan 0.000 0.415 320 R N 2.649 122.787 120.500 -0.603 0.000 2.603 320 R HA 0.638 5.066 4.340 0.147 0.000 0.231 320 R C -1.202 174.437 176.300 -1.103 0.000 1.263 320 R CA -0.355 55.312 56.100 -0.722 0.000 1.102 320 R CB 1.010 31.006 30.300 -0.506 0.000 1.527 320 R HN 0.879 nan 8.270 nan 0.000 0.554 321 D N -2.379 117.599 120.400 -0.703 0.000 2.713 321 D HA 0.033 4.761 4.640 0.147 0.000 0.306 321 D C 0.299 176.581 176.300 -0.029 0.000 1.299 321 D CA -0.067 53.683 54.000 -0.416 0.000 0.823 321 D CB 1.558 42.198 40.800 -0.267 0.000 1.353 321 D HN 0.546 nan 8.370 nan 0.000 0.447 322 T N -1.169 113.477 114.554 0.153 0.000 2.881 322 T HA -0.156 4.282 4.350 0.147 0.000 0.270 322 T C 0.745 175.495 174.700 0.083 0.000 1.068 322 T CA 1.255 63.470 62.100 0.191 0.000 1.131 322 T CB 0.101 69.064 68.868 0.158 0.000 0.871 322 T HN 0.416 nan 8.240 nan 0.000 0.479 323 R N 0.816 121.339 120.500 0.038 0.000 2.522 323 R HA 0.481 4.909 4.340 0.147 0.000 0.314 323 R C -0.916 175.375 176.300 -0.014 0.000 1.178 323 R CA -0.561 55.547 56.100 0.014 0.000 1.294 323 R CB -0.531 29.798 30.300 0.049 0.000 1.345 323 R HN 0.270 nan 8.270 nan 0.000 0.710 324 S N -0.556 115.093 115.700 -0.084 0.000 2.652 324 S HA 0.386 4.944 4.470 0.147 0.000 0.273 324 S C -0.783 173.698 174.600 -0.197 0.000 1.172 324 S CA -1.033 57.097 58.200 -0.117 0.000 1.009 324 S CB 1.363 64.606 63.200 0.072 0.000 1.094 324 S HN 0.284 nan 8.310 nan 0.000 0.471 325 Q N 1.481 121.150 119.800 -0.218 0.000 2.227 325 Q HA 0.744 5.172 4.340 0.147 0.000 0.245 325 Q C -1.334 174.698 176.000 0.053 0.000 0.926 325 Q CA -0.608 55.113 55.803 -0.137 0.000 0.895 325 Q CB 1.326 29.982 28.738 -0.137 0.000 1.230 325 Q HN 0.683 nan 8.270 nan 0.000 0.450 326 F N 0.581 120.568 119.950 0.063 0.000 2.574 326 F HA 0.553 5.167 4.527 0.146 0.000 0.313 326 F C -1.334 174.554 175.800 0.147 0.000 1.130 326 F CA -0.268 57.878 58.000 0.243 0.000 0.936 326 F CB 1.627 40.890 39.000 0.439 0.000 1.219 326 F HN 0.587 nan 8.300 nan 0.000 0.445 327 S N 3.359 118.591 115.700 -0.780 0.000 2.638 327 S HA 0.892 5.450 4.470 0.147 0.000 0.274 327 S C -1.704 172.565 174.600 -0.553 0.000 1.157 327 S CA -0.962 56.961 58.200 -0.463 0.000 0.826 327 S CB 1.933 65.044 63.200 -0.148 0.000 1.139 327 S HN 0.566 nan 8.310 nan 0.000 0.474 328 V N 1.905 121.685 119.914 -0.223 0.000 2.841 328 V HA 0.742 4.950 4.120 0.147 0.000 0.310 328 V C -1.908 174.194 176.094 0.014 0.000 1.090 328 V CA -0.694 61.509 62.300 -0.161 0.000 0.930 328 V CB 1.803 33.570 31.823 -0.093 0.000 1.014 328 V HN 0.967 nan 8.190 nan 0.000 0.425 329 Y N 1.491 121.762 120.300 -0.048 0.000 2.470 329 Y HA 0.902 5.539 4.550 0.146 0.000 0.341 329 Y C -0.142 175.761 175.900 0.005 0.000 1.021 329 Y CA -1.165 56.923 58.100 -0.019 0.000 1.025 329 Y CB 1.942 40.387 38.460 -0.024 0.000 1.266 329 Y HN 0.682 nan 8.280 nan 0.000 0.448 330 G N 0.887 109.807 108.800 0.199 0.000 2.544 330 G HA2 0.618 4.665 3.960 0.147 0.000 0.313 330 G HA3 0.618 4.665 3.960 0.147 0.000 0.313 330 G C -0.976 174.018 174.900 0.158 0.000 1.316 330 G CA -0.748 44.435 45.100 0.140 0.000 0.944 330 G HN 1.167 nan 8.290 nan 0.000 0.489 331 G N 0.241 109.134 108.800 0.155 0.000 2.659 331 G HA2 0.624 4.672 3.960 0.147 0.000 0.296 331 G HA3 0.624 4.672 3.960 0.147 0.000 0.296 331 G C -1.644 173.306 174.900 0.085 0.000 1.369 331 G CA -0.695 44.474 45.100 0.114 0.000 0.937 331 G HN 0.790 nan 8.290 nan 0.000 0.485 332 L N 0.607 121.874 121.223 0.073 0.000 2.365 332 L HA 0.828 5.256 4.340 0.147 0.000 0.273 332 L C -0.598 176.318 176.870 0.077 0.000 1.000 332 L CA -0.861 54.020 54.840 0.068 0.000 0.819 332 L CB 2.000 44.096 42.059 0.062 0.000 1.284 332 L HN 0.414 nan 8.230 nan 0.000 0.418 333 K N 5.005 125.454 120.400 0.082 0.000 2.501 333 K HA 0.594 5.002 4.320 0.147 0.000 0.252 333 K C -1.984 174.697 176.600 0.135 0.000 0.934 333 K CA -0.602 55.748 56.287 0.104 0.000 0.797 333 K CB 1.931 34.474 32.500 0.072 0.000 1.270 333 K HN 0.530 nan 8.250 nan 0.000 0.431 334 L N 3.338 124.682 121.223 0.202 0.000 2.386 334 L HA 0.619 5.047 4.340 0.147 0.000 0.271 334 L C -0.337 176.704 176.870 0.284 0.000 0.993 334 L CA -0.857 54.135 54.840 0.254 0.000 0.819 334 L CB 2.114 44.344 42.059 0.286 0.000 1.294 334 L HN 0.429 nan 8.230 nan 0.000 0.414 335 R N 1.755 122.402 120.500 0.246 0.000 2.750 335 R HA 0.623 5.051 4.340 0.147 0.000 0.281 335 R C -1.216 175.181 176.300 0.160 0.000 0.972 335 R CA -0.850 55.370 56.100 0.201 0.000 0.912 335 R CB 2.696 33.136 30.300 0.233 0.000 1.187 335 R HN 0.532 nan 8.270 nan 0.000 0.464 336 Q N 1.813 121.664 119.800 0.085 0.000 2.331 336 Q HA 0.384 4.812 4.340 0.147 0.000 0.272 336 Q C -1.577 174.393 176.000 -0.049 0.000 1.062 336 Q CA -0.758 55.008 55.803 -0.062 0.000 0.806 336 Q CB 2.552 31.276 28.738 -0.023 0.000 1.312 336 Q HN 0.582 nan 8.270 nan 0.000 0.431 337 N N 1.401 120.029 118.700 -0.121 0.000 2.262 337 N HA 0.572 5.399 4.740 0.147 0.000 0.295 337 N C -1.765 173.690 175.510 -0.091 0.000 1.161 337 N CA -0.669 52.355 53.050 -0.043 0.000 0.767 337 N CB 1.890 40.412 38.487 0.057 0.000 1.499 337 N HN 0.256 nan 8.380 nan 0.000 0.476 338 K N 0.770 121.136 120.400 -0.057 0.000 2.523 338 K HA 0.537 4.945 4.320 0.147 0.000 0.257 338 K C -1.624 174.869 176.600 -0.178 0.000 0.932 338 K CA -0.709 55.487 56.287 -0.153 0.000 0.812 338 K CB 1.904 34.362 32.500 -0.071 0.000 1.326 338 K HN 0.538 nan 8.250 nan 0.000 0.433 339 N N 0.736 119.193 118.700 -0.406 0.000 2.329 339 N HA 0.549 5.377 4.740 0.147 0.000 0.282 339 N C -1.775 173.421 175.510 -0.524 0.000 1.198 339 N CA -0.744 52.153 53.050 -0.255 0.000 0.790 339 N CB 1.466 39.941 38.487 -0.020 0.000 1.579 339 N HN 0.349 nan 8.380 nan 0.000 0.475 340 Y N -0.065 120.219 120.300 -0.027 0.000 2.553 340 Y HA 0.675 5.312 4.550 0.146 0.000 0.347 340 Y C -0.710 175.196 175.900 0.011 0.000 1.019 340 Y CA -0.925 57.167 58.100 -0.013 0.000 1.032 340 Y CB 1.776 40.216 38.460 -0.033 0.000 1.284 340 Y HN 0.208 nan 8.280 nan 0.000 0.466 352 H N 1.232 119.946 119.070 -0.593 0.000 2.466 352 H HA 0.441 5.085 4.556 0.146 0.000 0.338 352 H C -1.238 173.737 175.328 -0.588 0.000 1.091 352 H CA -0.390 55.405 56.048 -0.423 0.000 1.207 352 H CB 0.882 30.538 29.762 -0.177 0.000 1.466 352 H HN 0.416 nan 8.280 nan 0.000 0.493 353 Y N 1.097 121.479 120.300 0.138 0.000 2.349 353 Y HA 0.378 5.016 4.550 0.146 0.000 0.324 353 Y C -0.395 175.556 175.900 0.084 0.000 1.005 353 Y CA -0.847 57.305 58.100 0.087 0.000 1.240 353 Y CB 1.522 40.011 38.460 0.048 0.000 1.117 353 Y HN 0.540 nan 8.280 nan 0.000 0.463 354 S N 3.733 119.555 115.700 0.203 0.000 2.489 354 S HA 0.528 5.086 4.470 0.147 0.000 0.291 354 S C -0.935 173.727 174.600 0.103 0.000 1.151 354 S CA -0.916 57.365 58.200 0.135 0.000 1.082 354 S CB 1.166 64.421 63.200 0.092 0.000 1.019 354 S HN 0.499 nan 8.310 nan 0.000 0.492 355 D N 0.951 121.398 120.400 0.079 0.000 2.661 355 D HA 0.534 5.262 4.640 0.147 0.000 0.228 355 D C -1.172 175.149 176.300 0.035 0.000 1.183 355 D CA -0.389 53.635 54.000 0.040 0.000 0.844 355 D CB 2.079 42.891 40.800 0.020 0.000 1.555 355 D HN 0.257 nan 8.370 nan 0.000 0.453 356 V N 0.565 120.488 119.914 0.015 0.000 2.735 356 V HA 0.577 4.785 4.120 0.147 0.000 0.310 356 V C -0.414 175.686 176.094 0.009 0.000 1.061 356 V CA -0.258 62.060 62.300 0.031 0.000 0.913 356 V CB 2.350 34.202 31.823 0.049 0.000 1.005 356 V HN 0.631 nan 8.190 nan 0.000 0.428 357 T N 3.170 117.753 114.554 0.048 0.000 2.886 357 T HA 0.675 5.113 4.350 0.147 0.000 0.292 357 T C -1.122 173.631 174.700 0.088 0.000 1.012 357 T CA -0.391 61.742 62.100 0.055 0.000 0.982 357 T CB 1.849 70.770 68.868 0.087 0.000 1.018 357 T HN 0.359 nan 8.240 nan 0.000 0.451 358 V N 2.024 121.969 119.914 0.053 0.000 2.638 358 V HA 0.949 5.157 4.120 0.147 0.000 0.306 358 V C 0.233 176.185 176.094 -0.237 0.000 1.052 358 V CA -0.343 61.931 62.300 -0.044 0.000 0.885 358 V CB 1.978 33.835 31.823 0.057 0.000 0.999 358 V HN 1.115 nan 8.190 nan 0.000 0.424 359 G N 3.902 112.296 108.800 -0.676 0.000 2.677 359 G HA2 0.701 4.749 3.960 0.147 0.000 0.291 359 G HA3 0.701 4.749 3.960 0.147 0.000 0.291 359 G C -1.493 172.953 174.900 -0.756 0.000 1.435 359 G CA -0.863 43.733 45.100 -0.841 0.000 0.826 359 G HN 0.504 nan 8.290 nan 0.000 0.491 360 M N 0.295 119.674 119.600 -0.368 0.000 2.537 360 M HA 0.628 5.196 4.480 0.147 0.000 0.324 360 M C -0.481 175.738 176.300 -0.134 0.000 1.187 360 M CA -0.781 54.378 55.300 -0.235 0.000 0.993 360 M CB 2.399 34.994 32.600 -0.008 0.000 1.666 360 M HN 0.556 nan 8.290 nan 0.000 0.461 361 Q N 2.165 121.853 119.800 -0.187 0.000 2.263 361 Q HA 0.462 4.890 4.340 0.147 0.000 0.266 361 Q C -2.340 173.573 176.000 -0.145 0.000 1.002 361 Q CA -0.619 55.119 55.803 -0.108 0.000 0.790 361 Q CB 2.161 30.917 28.738 0.029 0.000 1.272 361 Q HN 0.713 nan 8.270 nan 0.000 0.435 362 Y N 2.458 122.632 120.300 -0.210 0.000 2.477 362 Y HA 0.764 5.402 4.550 0.147 0.000 0.347 362 Y C -1.487 174.362 175.900 -0.085 0.000 0.981 362 Y CA -0.216 57.868 58.100 -0.027 0.000 1.033 362 Y CB 2.119 40.703 38.460 0.207 0.000 1.245 362 Y HN 0.766 nan 8.280 nan 0.000 0.455 363 S N 2.289 117.391 115.700 -0.997 0.000 2.570 363 S HA 0.890 5.448 4.470 0.147 0.000 0.270 363 S C -1.597 172.641 174.600 -0.604 0.000 1.149 363 S CA -0.743 57.107 58.200 -0.583 0.000 0.837 363 S CB 1.873 64.997 63.200 -0.126 0.000 1.124 363 S HN 0.781 nan 8.310 nan 0.000 0.465 364 T N 0.773 115.237 114.554 -0.150 0.000 3.032 364 T HA 0.485 4.923 4.350 0.147 0.000 0.312 364 T C -1.430 173.355 174.700 0.142 0.000 1.078 364 T CA -0.769 61.342 62.100 0.018 0.000 1.028 364 T CB 1.479 70.459 68.868 0.186 0.000 1.091 364 T HN 0.678 nan 8.240 nan 0.000 0.457 365 Q N 2.228 122.081 119.800 0.088 0.000 2.430 365 Q HA 0.467 4.895 4.340 0.147 0.000 0.245 365 Q C -0.471 175.606 176.000 0.129 0.000 1.021 365 Q CA -0.438 55.422 55.803 0.093 0.000 0.867 365 Q CB 1.428 30.193 28.738 0.045 0.000 1.210 365 Q HN 0.376 nan 8.270 nan 0.000 0.487 366 R N 1.339 121.951 120.500 0.188 0.000 2.513 366 R HA 0.560 4.987 4.340 0.147 0.000 0.301 366 R C 0.426 176.834 176.300 0.180 0.000 0.968 366 R CA -0.206 56.010 56.100 0.193 0.000 0.872 366 R CB 1.786 32.238 30.300 0.252 0.000 1.177 366 R HN 0.810 nan 8.270 nan 0.000 0.444 367 G N 2.100 110.981 108.800 0.135 0.000 2.611 367 G HA2 -0.418 3.630 3.960 0.147 0.000 0.301 367 G HA3 -0.418 3.630 3.960 0.147 0.000 0.301 367 G C 0.476 175.445 174.900 0.116 0.000 1.233 367 G CA 0.438 45.609 45.100 0.118 0.000 0.993 367 G HN 0.695 nan 8.290 nan 0.000 0.553 368 A N 0.159 123.053 122.820 0.124 0.000 2.387 368 A HA 0.431 4.839 4.320 0.147 0.000 0.234 368 A C 0.734 178.398 177.584 0.133 0.000 1.253 368 A CA 0.853 52.968 52.037 0.130 0.000 0.894 368 A CB -0.058 19.003 19.000 0.101 0.000 0.963 368 A HN 0.701 nan 8.150 nan 0.000 0.508 369 N N 1.633 120.406 118.700 0.121 0.000 2.955 369 N HA 0.436 5.264 4.740 0.147 0.000 0.242 369 N C -0.335 174.918 175.510 -0.429 0.000 1.123 369 N CA 0.087 53.133 53.050 -0.006 0.000 0.949 369 N CB 0.950 39.556 38.487 0.198 0.000 1.214 369 N HN 0.272 nan 8.380 nan 0.000 0.504 370 A N 1.725 124.412 122.820 -0.221 0.000 2.409 370 A HA 0.448 4.856 4.320 0.147 0.000 0.262 370 A C -0.745 176.671 177.584 -0.280 0.000 1.113 370 A CA -0.158 51.764 52.037 -0.193 0.000 0.790 370 A CB 0.017 18.998 19.000 -0.033 0.000 1.046 370 A HN 0.463 nan 8.150 nan 0.000 0.496 371 Y N 0.682 121.140 120.300 0.263 0.000 2.420 371 Y HA 0.625 5.263 4.550 0.146 0.000 0.334 371 Y C -0.347 175.722 175.900 0.281 0.000 1.094 371 Y CA -0.743 57.538 58.100 0.302 0.000 1.126 371 Y CB 1.553 40.172 38.460 0.265 0.000 1.217 371 Y HN 0.668 nan 8.280 nan 0.000 0.462 372 F N 0.591 120.710 119.950 0.281 0.000 2.588 372 F HA 0.897 5.512 4.527 0.146 0.000 0.310 372 F C -0.577 175.355 175.800 0.221 0.000 1.082 372 F CA -0.673 57.435 58.000 0.180 0.000 0.929 372 F CB 2.260 41.319 39.000 0.097 0.000 1.254 372 F HN 0.604 nan 8.300 nan 0.000 0.455 373 G N 3.035 111.415 108.800 -0.700 0.000 2.759 373 G HA2 0.470 4.518 3.960 0.147 0.000 0.297 373 G HA3 0.470 4.518 3.960 0.147 0.000 0.297 373 G C -2.773 171.805 174.900 -0.536 0.000 1.434 373 G CA -0.577 44.347 45.100 -0.292 0.000 0.980 373 G HN 0.640 nan 8.290 nan 0.000 0.531 374 D N 0.952 121.259 120.400 -0.156 0.000 2.970 374 D HA 0.464 5.192 4.640 0.147 0.000 0.230 374 D C -0.901 175.405 176.300 0.009 0.000 1.276 374 D CA -0.332 53.632 54.000 -0.061 0.000 0.910 374 D CB 2.069 42.915 40.800 0.077 0.000 1.590 374 D HN 0.252 nan 8.370 nan 0.000 0.551 375 L N 2.188 123.417 121.223 0.011 0.000 2.346 375 L HA 0.637 5.065 4.340 0.147 0.000 0.274 375 L C -0.012 176.761 176.870 -0.161 0.000 1.007 375 L CA -0.640 54.174 54.840 -0.042 0.000 0.818 375 L CB 1.898 44.101 42.059 0.241 0.000 1.284 375 L HN 0.568 nan 8.230 nan 0.000 0.424 376 S N 1.610 117.051 115.700 -0.431 0.000 2.596 376 S HA 0.683 5.241 4.470 0.147 0.000 0.270 376 S C -1.359 173.107 174.600 -0.223 0.000 1.155 376 S CA -0.703 57.349 58.200 -0.247 0.000 0.827 376 S CB 2.514 65.649 63.200 -0.108 0.000 1.130 376 S HN 0.404 nan 8.310 nan 0.000 0.467 377 F N 2.083 121.972 119.950 -0.102 0.000 2.612 377 F HA 0.629 5.244 4.527 0.146 0.000 0.332 377 F C -0.396 175.421 175.800 0.029 0.000 1.167 377 F CA -0.041 57.982 58.000 0.038 0.000 0.970 377 F CB 1.826 40.919 39.000 0.155 0.000 1.234 377 F HN 0.965 nan 8.300 nan 0.000 0.453 378 T N 4.478 118.668 114.554 -0.608 0.000 2.823 378 T HA 0.687 5.125 4.350 0.147 0.000 0.279 378 T C -0.775 173.490 174.700 -0.726 0.000 0.998 378 T CA -0.705 61.111 62.100 -0.472 0.000 0.994 378 T CB 1.858 70.595 68.868 -0.218 0.000 0.960 378 T HN 0.951 nan 8.240 nan 0.000 0.448 379 R N 1.643 121.865 120.500 -0.462 0.000 2.888 379 R HA 0.720 5.148 4.340 0.147 0.000 0.266 379 R C 0.642 176.882 176.300 -0.099 0.000 1.020 379 R CA -0.712 55.204 56.100 -0.307 0.000 0.963 379 R CB 1.423 31.631 30.300 -0.153 0.000 1.197 379 R HN 0.914 nan 8.270 nan 0.000 0.481 380 G N 0.599 109.379 108.800 -0.034 0.000 2.631 380 G HA2 0.233 4.281 3.960 0.147 0.000 0.271 380 G HA3 0.233 4.281 3.960 0.147 0.000 0.271 380 G C -0.760 174.161 174.900 0.035 0.000 1.302 380 G CA -0.617 44.494 45.100 0.018 0.000 1.002 380 G HN 0.334 nan 8.290 nan 0.000 0.519 381 V N 0.624 120.567 119.914 0.048 0.000 2.546 381 V HA 0.358 4.566 4.120 0.147 0.000 0.284 381 V C 1.939 178.063 176.094 0.050 0.000 1.050 381 V CA 0.693 63.022 62.300 0.049 0.000 0.981 381 V CB 1.067 32.916 31.823 0.044 0.000 0.990 381 V HN 1.044 nan 8.190 nan 0.000 0.474 382 G N 4.217 113.050 108.800 0.055 0.000 3.048 382 G HA2 -0.260 3.788 3.960 0.147 0.000 0.226 382 G HA3 -0.260 3.788 3.960 0.147 0.000 0.226 382 G C 0.893 175.818 174.900 0.041 0.000 1.072 382 G CA 1.281 46.412 45.100 0.052 0.000 0.721 382 G HN 0.727 nan 8.290 nan 0.000 0.661 399 N N -1.406 117.317 118.700 0.038 0.000 2.482 399 N HA 0.496 5.324 4.740 0.147 0.000 0.260 399 N C -0.569 174.961 175.510 0.034 0.000 1.236 399 N CA -0.003 53.072 53.050 0.042 0.000 0.938 399 N CB 2.229 40.744 38.487 0.047 0.000 1.128 399 N HN 0.653 nan 8.380 nan 0.000 0.448 400 V N 0.670 120.602 119.914 0.030 0.000 2.739 400 V HA 0.490 4.698 4.120 0.147 0.000 0.293 400 V C -1.462 174.619 176.094 -0.022 0.000 1.199 400 V CA -0.407 61.897 62.300 0.006 0.000 0.931 400 V CB 1.123 32.940 31.823 -0.011 0.000 1.052 400 V HN 0.827 nan 8.190 nan 0.000 0.441 401 S N 6.097 121.799 115.700 0.004 0.000 2.561 401 S HA 0.941 5.499 4.470 0.147 0.000 0.303 401 S C -0.834 173.780 174.600 0.022 0.000 1.110 401 S CA -0.963 57.218 58.200 -0.032 0.000 1.034 401 S CB 1.895 65.264 63.200 0.280 0.000 1.010 401 S HN 1.274 nan 8.310 nan 0.000 0.482 402 R N 1.434 121.881 120.500 -0.089 0.000 2.510 402 R HA 0.595 5.023 4.340 0.147 0.000 0.294 402 R C -1.186 175.214 176.300 0.167 0.000 1.056 402 R CA -0.688 55.459 56.100 0.077 0.000 0.918 402 R CB 0.203 30.510 30.300 0.012 0.000 1.187 402 R HN 0.517 nan 8.270 nan 0.000 0.437 403 F N 2.347 122.484 119.950 0.311 0.000 2.459 403 F HA 0.405 5.020 4.527 0.147 0.000 0.346 403 F C -0.373 175.554 175.800 0.213 0.000 1.128 403 F CA 0.355 58.566 58.000 0.353 0.000 1.268 403 F CB 0.942 40.195 39.000 0.421 0.000 1.161 403 F HN 0.760 nan 8.300 nan 0.000 0.583 404 N N 2.104 120.270 118.700 -0.890 0.000 2.324 404 N HA 0.689 5.517 4.740 0.147 0.000 0.285 404 N C -1.154 173.731 175.510 -1.042 0.000 1.076 404 N CA -0.584 52.035 53.050 -0.718 0.000 0.864 404 N CB 1.926 40.198 38.487 -0.359 0.000 1.632 404 N HN 0.901 nan 8.380 nan 0.000 0.478 405 G N -0.123 107.923 108.800 -1.257 0.000 2.649 405 G HA2 0.691 4.739 3.960 0.147 0.000 0.290 405 G HA3 0.691 4.739 3.960 0.147 0.000 0.290 405 G C -1.852 172.721 174.900 -0.546 0.000 1.426 405 G CA -0.667 43.870 45.100 -0.938 0.000 0.794 405 G HN 0.590 nan 8.290 nan 0.000 0.483 406 S N -0.797 114.857 115.700 -0.077 0.000 2.583 406 S HA 0.608 5.166 4.470 0.147 0.000 0.294 406 S C -1.174 173.614 174.600 0.314 0.000 1.121 406 S CA -0.803 57.478 58.200 0.135 0.000 0.910 406 S CB 0.864 64.130 63.200 0.110 0.000 1.102 406 S HN 0.733 nan 8.310 nan 0.000 0.451 407 L N 1.400 122.818 121.223 0.326 0.000 2.323 407 L HA 1.030 5.458 4.340 0.147 0.000 0.265 407 L C -0.083 176.997 176.870 0.350 0.000 1.012 407 L CA -1.057 54.016 54.840 0.389 0.000 0.820 407 L CB 2.001 44.258 42.059 0.329 0.000 1.334 407 L HN 1.027 nan 8.230 nan 0.000 0.427 408 A N 0.975 124.044 122.820 0.415 0.000 2.574 408 A HA 0.742 5.150 4.320 0.147 0.000 0.297 408 A C -2.444 175.384 177.584 0.406 0.000 1.062 408 A CA -0.373 51.835 52.037 0.286 0.000 0.686 408 A CB 1.718 20.776 19.000 0.096 0.000 1.285 408 A HN 0.745 nan 8.150 nan 0.000 0.403 409 W N 1.320 122.689 121.300 0.115 0.000 3.256 409 W HA 0.676 5.423 4.660 0.146 0.000 0.324 409 W C -1.133 175.413 176.519 0.045 0.000 1.196 409 W CA 0.122 57.515 57.345 0.079 0.000 1.206 409 W CB 1.489 31.100 29.460 0.252 0.000 1.385 409 W HN 1.287 nan 8.180 nan 0.000 0.522 410 T N 2.471 116.713 114.554 -0.520 0.000 2.952 410 T HA 0.602 5.040 4.350 0.147 0.000 0.305 410 T C -1.505 172.927 174.700 -0.448 0.000 1.064 410 T CA -0.995 60.755 62.100 -0.583 0.000 1.008 410 T CB 2.036 70.739 68.868 -0.276 0.000 1.078 410 T HN 0.764 nan 8.240 nan 0.000 0.459 411 R N 2.280 122.584 120.500 -0.327 0.000 2.393 411 R HA 0.451 4.879 4.340 0.147 0.000 0.315 411 R C -1.506 174.872 176.300 0.130 0.000 0.952 411 R CA -0.954 55.155 56.100 0.014 0.000 0.842 411 R CB 1.199 31.577 30.300 0.130 0.000 1.163 411 R HN 0.889 nan 8.270 nan 0.000 0.450 412 Y N 7.286 127.592 120.300 0.010 0.000 2.454 412 Y HA 0.313 4.950 4.550 0.146 0.000 0.345 412 Y C -0.950 174.973 175.900 0.039 0.000 0.970 412 Y CA -1.032 57.079 58.100 0.017 0.000 1.204 412 Y CB 0.818 39.282 38.460 0.007 0.000 1.122 412 Y HN 0.413 nan 8.280 nan 0.000 0.514 413 M N 4.357 124.053 119.600 0.160 0.000 2.796 413 M HA 0.702 5.270 4.480 0.147 0.000 0.303 413 M C -0.836 175.451 176.300 -0.022 0.000 1.240 413 M CA -0.829 54.462 55.300 -0.016 0.000 0.831 413 M CB 1.718 34.346 32.600 0.048 0.000 1.750 413 M HN 0.647 nan 8.290 nan 0.000 0.484 414 A N 1.186 123.974 122.820 -0.053 0.000 2.454 414 A HA 0.921 5.329 4.320 0.147 0.000 0.302 414 A C -1.611 175.976 177.584 0.005 0.000 1.079 414 A CA -0.521 51.505 52.037 -0.018 0.000 0.731 414 A CB 1.557 20.516 19.000 -0.067 0.000 1.299 414 A HN 0.679 nan 8.150 nan 0.000 0.413 415 L N 1.412 122.648 121.223 0.022 0.000 2.563 415 L HA 0.580 5.008 4.340 0.147 0.000 0.259 415 L C 0.572 177.453 176.870 0.018 0.000 1.034 415 L CA 1.167 56.019 54.840 0.019 0.000 0.899 415 L CB 1.379 43.455 42.059 0.028 0.000 1.159 415 L HN 1.846 nan 8.230 nan 0.000 0.456 416 A N 1.675 124.502 122.820 0.011 0.000 3.469 416 A HA 0.139 4.547 4.320 0.147 0.000 0.244 416 A C 1.410 179.002 177.584 0.013 0.000 1.181 416 A CA 1.027 53.071 52.037 0.011 0.000 1.418 416 A CB -1.808 17.200 19.000 0.013 0.000 1.060 416 A HN 1.713 nan 8.150 nan 0.000 0.897 417 G N -2.720 106.089 108.800 0.015 0.000 2.380 417 G HA2 -0.038 4.010 3.960 0.147 0.000 0.197 417 G HA3 -0.038 4.010 3.960 0.147 0.000 0.197 417 G C 0.058 174.979 174.900 0.036 0.000 1.001 417 G CA 0.660 45.772 45.100 0.019 0.000 0.668 417 G HN 1.089 nan 8.290 nan 0.000 0.483 418 Q N 1.056 120.881 119.800 0.042 0.000 2.417 418 Q HA 0.460 4.888 4.340 0.147 0.000 0.241 418 Q C -2.498 173.563 176.000 0.102 0.000 1.008 418 Q CA -1.103 54.737 55.803 0.062 0.000 0.901 418 Q CB 0.738 29.506 28.738 0.050 0.000 1.259 418 Q HN 0.235 nan 8.270 nan 0.000 0.489 419 P HA 0.327 nan 4.420 nan 0.000 0.300 419 P C -0.753 176.683 177.300 0.227 0.000 1.375 419 P CA -0.312 62.962 63.100 0.289 0.000 0.864 419 P CB 0.839 32.704 31.700 0.275 0.000 0.958 420 I N 3.533 124.255 120.570 0.253 0.000 2.498 420 I HA 0.379 4.637 4.170 0.147 0.000 0.301 420 I C -0.772 175.488 176.117 0.238 0.000 0.984 420 I CA -0.699 60.715 61.300 0.191 0.000 1.204 420 I CB 1.460 39.549 38.000 0.148 0.000 1.362 420 I HN 0.347 nan 8.210 nan 0.000 0.471 421 Q N 7.329 127.223 119.800 0.156 0.000 2.331 421 Q HA 0.291 4.719 4.340 0.147 0.000 0.272 421 Q C -1.632 174.446 176.000 0.131 0.000 1.062 421 Q CA -0.675 55.196 55.803 0.114 0.000 0.806 421 Q CB 3.073 31.799 28.738 -0.021 0.000 1.312 421 Q HN 0.652 nan 8.270 nan 0.000 0.431 422 W N 2.264 123.492 121.300 -0.120 0.000 2.600 422 W HA 0.736 5.484 4.660 0.146 0.000 0.325 422 W C -1.882 174.431 176.519 -0.343 0.000 1.034 422 W CA -0.512 56.725 57.345 -0.179 0.000 1.226 422 W CB 1.599 30.954 29.460 -0.176 0.000 1.379 422 W HN 0.716 nan 8.180 nan 0.000 0.466 423 A N 4.147 126.498 122.820 -0.781 0.000 2.319 423 A HA 0.678 5.086 4.320 0.147 0.000 0.310 423 A C -1.150 176.020 177.584 -0.689 0.000 1.152 423 A CA -0.445 51.212 52.037 -0.634 0.000 0.783 423 A CB 1.340 20.088 19.000 -0.420 0.000 1.184 423 A HN 0.388 nan 8.150 nan 0.000 0.474 424 S N 1.719 117.167 115.700 -0.420 0.000 2.478 424 S HA 0.602 5.160 4.470 0.147 0.000 0.312 424 S C -0.504 173.992 174.600 -0.173 0.000 1.094 424 S CA -0.496 57.516 58.200 -0.313 0.000 1.081 424 S CB 1.344 64.769 63.200 0.376 0.000 1.007 424 S HN 0.788 nan 8.310 nan 0.000 0.475 425 Q N 2.975 122.580 119.800 -0.324 0.000 2.347 425 Q HA 0.752 5.180 4.340 0.147 0.000 0.271 425 Q C -1.880 174.052 176.000 -0.113 0.000 1.064 425 Q CA -0.748 54.972 55.803 -0.137 0.000 0.800 425 Q CB 1.641 30.277 28.738 -0.170 0.000 1.304 425 Q HN 0.672 nan 8.270 nan 0.000 0.438 426 L N 2.021 123.269 121.223 0.043 0.000 2.309 426 L HA 1.001 5.429 4.340 0.147 0.000 0.261 426 L C -1.005 175.961 176.870 0.161 0.000 1.021 426 L CA -0.332 54.572 54.840 0.106 0.000 0.823 426 L CB 2.470 44.637 42.059 0.180 0.000 1.366 426 L HN 0.725 nan 8.230 nan 0.000 0.423 427 G N 1.298 110.218 108.800 0.201 0.000 2.673 427 G HA2 0.636 4.684 3.960 0.147 0.000 0.292 427 G HA3 0.636 4.684 3.960 0.147 0.000 0.292 427 G C -1.915 173.120 174.900 0.225 0.000 1.450 427 G CA -0.262 44.947 45.100 0.182 0.000 0.837 427 G HN 0.891 nan 8.290 nan 0.000 0.505 428 F N -1.397 118.578 119.950 0.042 0.000 2.719 428 F HA 0.851 5.466 4.527 0.147 0.000 0.309 428 F C -1.284 174.500 175.800 -0.027 0.000 1.138 428 F CA -1.168 56.779 58.000 -0.089 0.000 0.943 428 F CB 2.009 41.013 39.000 0.008 0.000 1.304 428 F HN 0.688 nan 8.300 nan 0.000 0.445 429 Q N 2.235 122.138 119.800 0.171 0.000 2.315 429 Q HA 0.476 4.904 4.340 0.147 0.000 0.273 429 Q C -2.376 173.839 176.000 0.358 0.000 1.053 429 Q CA -0.770 55.169 55.803 0.227 0.000 0.817 429 Q CB 3.062 31.889 28.738 0.149 0.000 1.326 429 Q HN 0.862 nan 8.270 nan 0.000 0.423 430 Y N 1.945 122.418 120.300 0.289 0.000 2.633 430 Y HA 0.762 5.400 4.550 0.146 0.000 0.339 430 Y C -0.654 175.358 175.900 0.187 0.000 1.045 430 Y CA 0.662 58.901 58.100 0.231 0.000 1.098 430 Y CB 2.129 40.754 38.460 0.276 0.000 1.296 430 Y HN 0.909 nan 8.280 nan 0.000 0.494 431 S N 2.299 117.459 115.700 -0.899 0.000 2.395 431 S HA 0.121 4.679 4.470 0.147 0.000 0.292 431 S C -1.458 172.884 174.600 -0.430 0.000 0.717 431 S CA -0.575 57.313 58.200 -0.520 0.000 1.431 431 S CB -0.389 62.752 63.200 -0.098 0.000 1.757 431 S HN 1.235 nan 8.310 nan 0.000 0.421 432 R N 2.005 122.373 120.500 -0.221 0.000 2.697 432 R HA 0.357 4.785 4.340 0.147 0.000 0.262 432 R C 0.443 176.694 176.300 -0.081 0.000 1.255 432 R CA 0.177 56.197 56.100 -0.135 0.000 1.136 432 R CB -0.796 29.460 30.300 -0.073 0.000 1.169 432 R HN 1.046 nan 8.270 nan 0.000 0.594 433 Q N 0.839 120.611 119.800 -0.047 0.000 2.286 433 Q HA 0.004 4.432 4.340 0.147 0.000 0.290 433 Q C -0.615 175.378 176.000 -0.012 0.000 1.049 433 Q CA 0.156 55.952 55.803 -0.012 0.000 0.923 433 Q CB 0.554 29.291 28.738 -0.002 0.000 1.183 433 Q HN 0.426 nan 8.270 nan 0.000 0.383 434 Q N 1.740 121.541 119.800 0.003 0.000 2.738 434 Q HA 0.356 4.784 4.340 0.147 0.000 0.197 434 Q C 0.110 176.104 176.000 -0.008 0.000 1.012 434 Q CA -0.676 55.120 55.803 -0.012 0.000 0.968 434 Q CB 0.488 29.215 28.738 -0.019 0.000 1.590 434 Q HN 0.678 nan 8.270 nan 0.000 0.490 435 L N -1.004 120.193 121.223 -0.044 0.000 2.920 435 L HA 0.293 4.721 4.340 0.147 0.000 0.168 435 L C 1.241 178.064 176.870 -0.079 0.000 1.141 435 L CA 0.915 55.720 54.840 -0.059 0.000 0.859 435 L CB -0.155 41.839 42.059 -0.107 0.000 1.398 435 L HN 0.469 nan 8.230 nan 0.000 0.517 436 L N -0.107 121.039 121.223 -0.129 0.000 2.993 436 L HA 0.160 4.588 4.340 0.147 0.000 0.264 436 L C 0.949 177.747 176.870 -0.119 0.000 1.154 436 L CA 0.178 54.942 54.840 -0.126 0.000 0.972 436 L CB 0.250 42.215 42.059 -0.157 0.000 1.373 436 L HN 0.324 nan 8.230 nan 0.000 0.564 437 N N -0.127 118.501 118.700 -0.119 0.000 2.463 437 N HA -0.025 4.803 4.740 0.147 0.000 0.181 437 N C 0.668 176.149 175.510 -0.049 0.000 1.078 437 N CA 0.079 53.073 53.050 -0.093 0.000 0.902 437 N CB -0.130 38.300 38.487 -0.095 0.000 0.970 437 N HN -0.018 nan 8.380 nan 0.000 0.451 438 S N 1.468 117.149 115.700 -0.033 0.000 2.711 438 S HA -0.180 4.378 4.470 0.147 0.000 0.320 438 S C 0.202 174.824 174.600 0.037 0.000 1.240 438 S CA -0.067 58.143 58.200 0.016 0.000 1.034 438 S CB -0.068 63.136 63.200 0.007 0.000 0.741 438 S HN 0.345 nan 8.310 nan 0.000 0.496 439 Y N 2.248 122.535 120.300 -0.022 0.000 2.546 439 Y HA 0.264 4.902 4.550 0.146 0.000 0.351 439 Y C 0.586 176.472 175.900 -0.023 0.000 1.266 439 Y CA 0.870 58.960 58.100 -0.016 0.000 1.487 439 Y CB 0.140 38.610 38.460 0.015 0.000 1.365 439 Y HN 0.702 nan 8.280 nan 0.000 0.642 440 Q N 4.299 123.631 119.800 -0.781 0.000 2.293 440 Q HA 0.781 5.209 4.340 0.147 0.000 0.261 440 Q C -0.553 175.273 176.000 -0.290 0.000 0.960 440 Q CA -0.087 55.447 55.803 -0.447 0.000 0.882 440 Q CB 0.558 29.039 28.738 -0.428 0.000 1.275 440 Q HN 1.170 nan 8.270 nan 0.000 0.445 465 Y N 2.771 123.042 120.300 -0.049 0.000 2.687 465 Y HA 0.876 5.514 4.550 0.147 0.000 0.338 465 Y C -1.805 174.076 175.900 -0.030 0.000 1.189 465 Y CA -0.899 57.177 58.100 -0.040 0.000 1.097 465 Y CB 1.283 39.706 38.460 -0.063 0.000 1.342 465 Y HN 1.479 nan 8.280 nan 0.000 0.461 466 L N 3.314 124.528 121.223 -0.014 0.000 2.676 466 L HA 0.635 5.063 4.340 0.147 0.000 0.262 466 L C -0.302 176.575 176.870 0.011 0.000 0.932 466 L CA -0.772 54.063 54.840 -0.008 0.000 0.932 466 L CB 2.159 44.220 42.059 0.003 0.000 1.355 466 L HN 1.140 nan 8.230 nan 0.000 0.421 467 S N 1.744 117.444 115.700 0.000 0.000 2.532 467 S HA 0.862 5.420 4.470 0.147 0.000 0.301 467 S C -0.781 173.840 174.600 0.034 0.000 1.083 467 S CA -0.465 57.748 58.200 0.023 0.000 1.025 467 S CB 2.761 65.938 63.200 -0.038 0.000 1.056 467 S HN 0.760 nan 8.310 nan 0.000 0.494 468 N N -0.524 118.225 118.700 0.081 0.000 3.588 468 N HA 0.399 5.227 4.740 0.147 0.000 0.340 468 N C 0.617 176.177 175.510 0.084 0.000 1.609 468 N CA -0.329 52.757 53.050 0.061 0.000 0.811 468 N CB 0.426 38.941 38.487 0.046 0.000 2.184 468 N HN 0.582 nan 8.380 nan 0.000 0.577 469 T N 0.410 114.998 114.554 0.057 0.000 2.622 469 T HA -0.031 4.407 4.350 0.147 0.000 0.266 469 T C 0.174 174.903 174.700 0.048 0.000 1.047 469 T CA 1.542 63.667 62.100 0.041 0.000 1.159 469 T CB -0.436 68.437 68.868 0.009 0.000 0.863 469 T HN 0.397 nan 8.240 nan 0.000 0.422 470 L N -0.839 120.407 121.223 0.039 0.000 2.445 470 L HA 0.918 5.346 4.340 0.147 0.000 0.262 470 L C -0.534 176.340 176.870 0.007 0.000 0.974 470 L CA -0.677 54.191 54.840 0.046 0.000 0.822 470 L CB 2.156 44.244 42.059 0.048 0.000 1.339 470 L HN 0.153 nan 8.230 nan 0.000 0.409 471 T N 0.366 114.853 114.554 -0.112 0.000 2.661 471 T HA 0.827 5.265 4.350 0.147 0.000 0.303 471 T C -1.866 172.649 174.700 -0.308 0.000 1.658 471 T CA -0.054 61.916 62.100 -0.216 0.000 0.974 471 T CB 1.139 69.862 68.868 -0.242 0.000 1.857 471 T HN 1.148 nan 8.240 nan 0.000 0.475 472 V N 2.021 121.811 119.914 -0.207 0.000 2.852 472 V HA 0.811 5.019 4.120 0.147 0.000 0.300 472 V C -2.852 173.262 176.094 0.034 0.000 1.205 472 V CA -1.158 61.105 62.300 -0.062 0.000 0.940 472 V CB 2.308 34.158 31.823 0.045 0.000 1.047 472 V HN 1.010 nan 8.190 nan 0.000 0.429 473 P HA 0.779 nan 4.420 nan 0.000 0.318 473 P C -2.020 175.351 177.300 0.119 0.000 1.364 473 P CA -1.007 62.172 63.100 0.133 0.000 1.222 473 P CB 3.297 35.103 31.700 0.178 0.000 1.869 474 V N 1.011 120.998 119.914 0.122 0.000 2.532 474 V HA 0.391 4.599 4.120 0.147 0.000 0.294 474 V C -0.156 175.903 176.094 -0.058 0.000 1.036 474 V CA -0.555 61.776 62.300 0.050 0.000 0.876 474 V CB 1.351 33.375 31.823 0.335 0.000 1.012 474 V HN 0.666 nan 8.190 nan 0.000 0.432 475 Q N 4.364 123.937 119.800 -0.378 0.000 2.257 475 Q HA 0.706 5.134 4.340 0.147 0.000 0.262 475 Q C -2.076 173.443 176.000 -0.802 0.000 0.997 475 Q CA -0.496 55.120 55.803 -0.312 0.000 0.873 475 Q CB 2.384 31.007 28.738 -0.191 0.000 1.312 475 Q HN 0.523 nan 8.270 nan 0.000 0.450 476 F N 0.076 119.916 119.950 -0.183 0.000 2.581 476 F HA 0.464 5.079 4.527 0.147 0.000 0.311 476 F C -0.571 174.928 175.800 -0.503 0.000 1.113 476 F CA -0.575 57.152 58.000 -0.454 0.000 0.935 476 F CB 2.667 41.406 39.000 -0.435 0.000 1.232 476 F HN 0.427 nan 8.300 nan 0.000 0.445 477 S N 3.366 118.738 115.700 -0.547 0.000 2.594 477 S HA 0.645 5.203 4.470 0.147 0.000 0.296 477 S C -1.264 173.122 174.600 -0.357 0.000 1.124 477 S CA -0.560 57.432 58.200 -0.347 0.000 1.011 477 S CB 1.800 64.820 63.200 -0.301 0.000 1.016 477 S HN 0.647 nan 8.310 nan 0.000 0.485 478 L N 5.815 126.989 121.223 -0.082 0.000 2.298 478 L HA 0.753 5.181 4.340 0.147 0.000 0.284 478 L C -1.332 175.624 176.870 0.144 0.000 1.013 478 L CA -0.635 54.276 54.840 0.120 0.000 0.824 478 L CB 0.471 42.713 42.059 0.305 0.000 1.221 478 L HN 0.741 nan 8.230 nan 0.000 0.418 479 L N 2.750 124.046 121.223 0.121 0.000 2.422 479 L HA 0.990 5.418 4.340 0.147 0.000 0.264 479 L C -0.323 176.610 176.870 0.105 0.000 0.984 479 L CA -0.755 54.170 54.840 0.140 0.000 0.819 479 L CB 1.768 43.899 42.059 0.121 0.000 1.330 479 L HN 0.576 nan 8.230 nan 0.000 0.410 480 G N 1.456 110.314 108.800 0.097 0.000 2.432 480 G HA2 0.659 4.707 3.960 0.147 0.000 0.331 480 G HA3 0.659 4.707 3.960 0.147 0.000 0.331 480 G C -1.135 173.793 174.900 0.048 0.000 1.170 480 G CA -0.707 44.434 45.100 0.069 0.000 0.943 480 G HN 0.656 nan 8.290 nan 0.000 0.483 481 K N 0.432 120.851 120.400 0.030 0.000 2.306 481 K HA 0.569 4.977 4.320 0.147 0.000 0.236 481 K C -0.123 176.478 176.600 0.002 0.000 1.013 481 K CA -0.727 55.565 56.287 0.009 0.000 0.857 481 K CB 2.357 34.852 32.500 -0.008 0.000 1.214 481 K HN 0.502 nan 8.250 nan 0.000 0.449 482 Q N -0.518 119.274 119.800 -0.014 0.000 2.006 482 Q HA 0.334 4.762 4.340 0.147 0.000 0.158 482 Q C -0.824 175.170 176.000 -0.010 0.000 0.530 482 Q CA -0.053 55.741 55.803 -0.016 0.000 0.784 482 Q CB 0.997 29.711 28.738 -0.040 0.000 1.031 482 Q HN 0.607 nan 8.270 nan 0.000 0.368 483 A N -0.249 122.559 122.820 -0.019 0.000 3.474 483 A HA 0.592 5.000 4.320 0.147 0.000 0.251 483 A C 0.007 177.587 177.584 -0.006 0.000 1.062 483 A CA 0.451 52.485 52.037 -0.005 0.000 0.945 483 A CB 0.258 19.255 19.000 -0.004 0.000 1.296 483 A HN 0.250 nan 8.150 nan 0.000 0.592 484 S N -1.715 113.985 115.700 -0.001 0.000 2.769 484 S HA -0.176 4.382 4.470 0.147 0.000 0.264 484 S C 0.392 174.985 174.600 -0.011 0.000 1.288 484 S CA 1.413 59.621 58.200 0.013 0.000 1.378 484 S CB -1.642 61.584 63.200 0.043 0.000 1.702 484 S HN 1.796 nan 8.310 nan 0.000 0.656 485 V N 1.178 121.040 119.914 -0.085 0.000 2.713 485 V HA 0.865 5.073 4.120 0.147 0.000 0.307 485 V C -0.031 175.966 176.094 -0.162 0.000 1.052 485 V CA 0.385 62.542 62.300 -0.238 0.000 0.967 485 V CB 1.638 33.209 31.823 -0.421 0.000 1.019 485 V HN 1.013 nan 8.190 nan 0.000 0.459 486 A N 7.387 130.109 122.820 -0.164 0.000 2.512 486 A HA 0.832 5.240 4.320 0.147 0.000 0.294 486 A C -3.203 174.400 177.584 0.031 0.000 1.054 486 A CA -1.038 50.980 52.037 -0.032 0.000 0.756 486 A CB 2.228 21.256 19.000 0.046 0.000 1.293 486 A HN 0.580 nan 8.150 nan 0.000 0.395 487 P HA 0.860 nan 4.420 nan 0.000 0.289 487 P C -1.270 176.057 177.300 0.045 0.000 1.293 487 P CA -0.481 62.571 63.100 -0.080 0.000 0.897 487 P CB 1.385 33.012 31.700 -0.121 0.000 1.166 488 F N -1.438 118.530 119.950 0.031 0.000 2.650 488 F HA 0.639 5.254 4.527 0.147 0.000 0.310 488 F C -1.522 174.302 175.800 0.040 0.000 1.112 488 F CA -1.171 56.846 58.000 0.027 0.000 0.986 488 F CB 0.639 39.645 39.000 0.011 0.000 1.285 488 F HN 0.012 nan 8.300 nan 0.000 0.440 489 V N 1.019 121.065 119.914 0.220 0.000 3.177 489 V HA 1.040 5.248 4.120 0.147 0.000 0.319 489 V C 0.114 176.334 176.094 0.209 0.000 1.125 489 V CA -0.425 61.977 62.300 0.170 0.000 1.029 489 V CB 1.779 33.670 31.823 0.113 0.000 1.119 489 V HN 1.322 nan 8.190 nan 0.000 0.452 490 G N -0.231 108.668 108.800 0.165 0.000 2.702 490 G HA2 0.722 4.770 3.960 0.147 0.000 0.296 490 G HA3 0.722 4.770 3.960 0.147 0.000 0.296 490 G C -1.578 173.399 174.900 0.128 0.000 1.463 490 G CA 0.037 45.211 45.100 0.124 0.000 0.890 490 G HN 1.131 nan 8.290 nan 0.000 0.534 491 A N 1.258 124.162 122.820 0.140 0.000 2.359 491 A HA 0.834 5.242 4.320 0.147 0.000 0.303 491 A C -1.018 176.704 177.584 0.231 0.000 1.066 491 A CA -0.628 51.502 52.037 0.155 0.000 0.730 491 A CB 1.560 20.639 19.000 0.132 0.000 1.211 491 A HN 0.636 nan 8.150 nan 0.000 0.439 492 D N -0.059 120.458 120.400 0.194 0.000 2.493 492 D HA 0.737 5.465 4.640 0.147 0.000 0.239 492 D C -1.023 175.396 176.300 0.198 0.000 1.049 492 D CA -0.586 53.548 54.000 0.225 0.000 1.008 492 D CB 2.140 43.017 40.800 0.130 0.000 1.398 492 D HN 0.349 nan 8.370 nan 0.000 0.513 493 V N -0.253 119.785 119.914 0.206 0.000 2.823 493 V HA 0.723 4.931 4.120 0.147 0.000 0.296 493 V C -0.410 175.774 176.094 0.151 0.000 1.250 493 V CA -0.413 61.988 62.300 0.167 0.000 0.939 493 V CB 1.843 33.773 31.823 0.178 0.000 1.062 493 V HN 0.788 nan 8.190 nan 0.000 0.433 494 G N 2.943 111.813 108.800 0.118 0.000 2.766 494 G HA2 1.010 5.058 3.960 0.147 0.000 0.288 494 G HA3 1.010 5.058 3.960 0.147 0.000 0.288 494 G C -1.252 173.701 174.900 0.089 0.000 1.408 494 G CA -0.198 44.968 45.100 0.111 0.000 0.852 494 G HN 1.460 nan 8.290 nan 0.000 0.487 495 A N -0.432 122.433 122.820 0.075 0.000 2.517 495 A HA 0.744 5.152 4.320 0.147 0.000 0.297 495 A C -1.430 176.181 177.584 0.045 0.000 1.050 495 A CA -0.456 51.615 52.037 0.058 0.000 0.694 495 A CB 1.171 20.200 19.000 0.048 0.000 1.277 495 A HN 0.821 nan 8.150 nan 0.000 0.400 496 L N 1.347 122.602 121.223 0.053 0.000 2.385 496 L HA 0.763 5.191 4.340 0.147 0.000 0.273 496 L C -0.331 176.566 176.870 0.045 0.000 0.990 496 L CA -0.735 54.138 54.840 0.056 0.000 0.821 496 L CB 2.329 44.439 42.059 0.085 0.000 1.279 496 L HN 0.703 nan 8.230 nan 0.000 0.412 497 K N 2.128 122.553 120.400 0.042 0.000 2.664 497 K HA 0.463 4.871 4.320 0.147 0.000 0.234 497 K C -0.953 175.668 176.600 0.035 0.000 0.980 497 K CA -0.262 56.048 56.287 0.039 0.000 0.996 497 K CB 1.264 33.790 32.500 0.043 0.000 1.190 497 K HN 0.602 nan 8.250 nan 0.000 0.479 498 S N 2.485 118.205 115.700 0.034 0.000 2.672 498 S HA 0.559 5.117 4.470 0.147 0.000 0.276 498 S C -0.185 174.439 174.600 0.040 0.000 1.207 498 S CA -0.968 57.252 58.200 0.034 0.000 1.002 498 S CB 0.869 64.091 63.200 0.037 0.000 0.998 498 S HN 0.594 nan 8.310 nan 0.000 0.542 499 N N -0.361 118.366 118.700 0.046 0.000 2.457 499 N HA 0.705 5.533 4.740 0.147 0.000 0.290 499 N C -0.202 175.384 175.510 0.127 0.000 1.232 499 N CA -0.419 52.663 53.050 0.053 0.000 0.852 499 N CB 1.604 40.098 38.487 0.012 0.000 1.313 499 N HN 0.996 nan 8.380 nan 0.000 0.522 500 H N -1.145 117.921 119.070 -0.008 0.000 4.077 500 H HA 0.085 4.729 4.556 0.147 0.000 0.270 500 H C -2.283 173.043 175.328 -0.003 0.000 1.499 500 H CA -0.013 56.031 56.048 -0.006 0.000 1.228 500 H CB -0.377 29.382 29.762 -0.006 0.000 1.611 500 H HN 0.479 nan 8.280 nan 0.000 0.779 501 P HA 0.246 nan 4.420 nan 0.000 0.275 501 P C -1.208 176.144 177.300 0.088 0.000 1.310 501 P CA 0.544 63.721 63.100 0.127 0.000 0.904 501 P CB 0.762 32.565 31.700 0.171 0.000 1.381 502 D N -0.555 119.898 120.400 0.088 0.000 2.596 502 D HA 0.428 5.155 4.640 0.147 0.000 0.234 502 D C -1.038 175.287 176.300 0.043 0.000 1.181 502 D CA -1.233 52.797 54.000 0.050 0.000 0.856 502 D CB 1.137 41.957 40.800 0.032 0.000 1.498 502 D HN -0.122 nan 8.370 nan 0.000 0.446 503 A N 1.652 124.491 122.820 0.031 0.000 3.094 503 A HA 0.311 4.719 4.320 0.147 0.000 0.288 503 A C 0.204 177.802 177.584 0.024 0.000 1.519 503 A CA -0.679 51.375 52.037 0.029 0.000 1.227 503 A CB -0.287 18.729 19.000 0.026 0.000 1.175 503 A HN 0.337 nan 8.150 nan 0.000 0.568 504 R N 0.506 121.020 120.500 0.023 0.000 2.308 504 R HA 0.404 4.832 4.340 0.147 0.000 0.305 504 R C -0.775 175.538 176.300 0.022 0.000 1.053 504 R CA 0.115 56.226 56.100 0.017 0.000 0.957 504 R CB 1.099 31.404 30.300 0.008 0.000 1.022 504 R HN 0.403 nan 8.270 nan 0.000 0.461 505 T N 5.364 119.932 114.554 0.022 0.000 3.009 505 T HA 0.386 4.824 4.350 0.147 0.000 0.346 505 T C -0.299 174.417 174.700 0.027 0.000 1.092 505 T CA -0.510 61.606 62.100 0.027 0.000 1.080 505 T CB 0.095 68.980 68.868 0.028 0.000 1.037 505 T HN 0.387 nan 8.240 nan 0.000 0.487 506 I N 3.957 124.545 120.570 0.030 0.000 2.396 506 I HA 0.527 4.785 4.170 0.147 0.000 0.292 506 I C 0.636 176.776 176.117 0.039 0.000 0.999 506 I CA -0.759 60.559 61.300 0.031 0.000 1.310 506 I CB 1.230 39.247 38.000 0.028 0.000 1.404 506 I HN 0.275 nan 8.210 nan 0.000 0.496 507 R N 5.623 126.147 120.500 0.039 0.000 2.778 507 R HA 0.827 5.255 4.340 0.147 0.000 0.277 507 R C -1.044 175.286 176.300 0.049 0.000 0.977 507 R CA -0.722 55.407 56.100 0.047 0.000 0.950 507 R CB 2.177 32.504 30.300 0.045 0.000 1.165 507 R HN 0.550 nan 8.270 nan 0.000 0.474 508 M N 0.840 120.476 119.600 0.060 0.000 2.575 508 M HA 0.730 5.297 4.480 0.147 0.000 0.284 508 M C -1.458 174.886 176.300 0.073 0.000 1.253 508 M CA -0.575 54.762 55.300 0.061 0.000 0.861 508 M CB 2.782 35.418 32.600 0.060 0.000 1.733 508 M HN 0.760 nan 8.290 nan 0.000 0.462 509 A N 0.644 123.507 122.820 0.072 0.000 2.586 509 A HA 0.956 5.364 4.320 0.147 0.000 0.291 509 A C -1.242 176.391 177.584 0.082 0.000 1.062 509 A CA -0.235 51.852 52.037 0.083 0.000 0.666 509 A CB 1.677 20.725 19.000 0.080 0.000 1.281 509 A HN 1.136 nan 8.150 nan 0.000 0.421 510 G N -0.626 108.230 108.800 0.093 0.000 2.596 510 G HA2 0.629 4.677 3.960 0.147 0.000 0.296 510 G HA3 0.629 4.677 3.960 0.147 0.000 0.296 510 G C -2.140 172.823 174.900 0.106 0.000 1.513 510 G CA -0.478 44.679 45.100 0.096 0.000 0.851 510 G HN 1.465 nan 8.290 nan 0.000 0.548 511 L N 1.382 122.668 121.223 0.105 0.000 2.309 511 L HA 0.917 5.345 4.340 0.147 0.000 0.282 511 L C 0.323 177.268 176.870 0.125 0.000 1.036 511 L CA -0.273 54.632 54.840 0.108 0.000 0.806 511 L CB 1.540 43.654 42.059 0.091 0.000 1.220 511 L HN 1.157 nan 8.230 nan 0.000 0.429 512 A N 3.844 126.746 122.820 0.137 0.000 2.475 512 A HA 0.968 5.376 4.320 0.147 0.000 0.301 512 A C -1.408 176.269 177.584 0.154 0.000 1.059 512 A CA -0.109 52.028 52.037 0.167 0.000 0.710 512 A CB 1.644 20.758 19.000 0.191 0.000 1.288 512 A HN 1.054 nan 8.150 nan 0.000 0.408 513 A N 0.578 123.476 122.820 0.130 0.000 2.422 513 A HA 0.969 5.377 4.320 0.147 0.000 0.302 513 A C -0.020 177.526 177.584 -0.063 0.000 1.041 513 A CA 0.053 52.093 52.037 0.006 0.000 0.708 513 A CB 1.542 20.530 19.000 -0.021 0.000 1.257 513 A HN 2.454 nan 8.150 nan 0.000 0.414 514 G N -0.585 107.920 108.800 -0.493 0.000 2.548 514 G HA2 0.660 4.708 3.960 0.147 0.000 0.301 514 G HA3 0.660 4.708 3.960 0.147 0.000 0.301 514 G C -1.700 172.588 174.900 -1.021 0.000 1.349 514 G CA -0.026 44.716 45.100 -0.596 0.000 0.792 514 G HN 1.389 nan 8.290 nan 0.000 0.481 515 V N -0.407 119.275 119.914 -0.387 0.000 3.188 515 V HA 0.857 5.065 4.120 0.147 0.000 0.305 515 V C -0.889 175.477 176.094 0.454 0.000 1.232 515 V CA -1.057 61.216 62.300 -0.045 0.000 1.043 515 V CB 2.423 34.278 31.823 0.054 0.000 1.068 515 V HN 1.232 nan 8.190 nan 0.000 0.439 516 R N 0.864 121.640 120.500 0.460 0.000 2.522 516 R HA 0.709 5.137 4.340 0.147 0.000 0.283 516 R C -1.972 174.645 176.300 0.529 0.000 1.074 516 R CA -0.512 55.925 56.100 0.563 0.000 0.925 516 R CB 1.403 31.953 30.300 0.417 0.000 1.205 516 R HN 0.377 nan 8.270 nan 0.000 0.436 517 F N 1.165 121.199 119.950 0.140 0.000 2.452 517 F HA 0.689 5.304 4.527 0.146 0.000 0.353 517 F C 0.171 176.024 175.800 0.088 0.000 1.089 517 F CA -0.711 57.347 58.000 0.097 0.000 1.080 517 F CB 0.479 39.528 39.000 0.081 0.000 1.399 517 F HN 0.804 nan 8.300 nan 0.000 0.492 518 D N -2.214 118.361 120.400 0.291 0.000 2.960 518 D HA 0.216 4.944 4.640 0.147 0.000 0.317 518 D C -0.416 175.975 176.300 0.150 0.000 1.298 518 D CA -0.685 53.427 54.000 0.187 0.000 0.725 518 D CB 0.559 41.447 40.800 0.147 0.000 1.281 518 D HN 0.532 nan 8.370 nan 0.000 0.446 519 L N -2.295 119.009 121.223 0.135 0.000 2.583 519 L HA -0.084 4.344 4.340 0.147 0.000 0.464 519 L C -1.960 175.005 176.870 0.158 0.000 0.736 519 L CA 1.298 56.211 54.840 0.121 0.000 2.687 519 L CB -2.353 39.761 42.059 0.091 0.000 1.013 519 L HN 0.583 nan 8.230 nan 0.000 0.629 520 P HA 0.306 nan 4.420 nan 0.000 0.261 520 P C -0.079 177.423 177.300 0.338 0.000 1.352 520 P CA 0.422 63.615 63.100 0.155 0.000 0.891 520 P CB 0.083 31.826 31.700 0.070 0.000 1.383 521 Y N -3.677 116.655 120.300 0.054 0.000 4.039 521 Y HA -0.110 4.528 4.550 0.147 0.000 0.351 521 Y C 0.524 176.463 175.900 0.065 0.000 1.201 521 Y CA -0.079 58.059 58.100 0.063 0.000 1.415 521 Y CB -1.749 36.748 38.460 0.063 0.000 0.688 521 Y HN 0.017 nan 8.280 nan 0.000 0.357 522 A N 0.797 123.750 122.820 0.221 0.000 2.354 522 A HA 0.956 5.363 4.320 0.147 0.000 0.321 522 A C -0.448 177.209 177.584 0.122 0.000 1.125 522 A CA -0.267 51.857 52.037 0.145 0.000 0.799 522 A CB 1.550 20.618 19.000 0.113 0.000 1.293 522 A HN 0.301 nan 8.150 nan 0.000 0.452 523 R N 0.994 121.551 120.500 0.095 0.000 2.539 523 R HA 0.579 5.006 4.340 0.147 0.000 0.295 523 R C -1.913 174.440 176.300 0.089 0.000 1.138 523 R CA -0.227 55.936 56.100 0.104 0.000 0.936 523 R CB 0.222 30.569 30.300 0.079 0.000 1.182 523 R HN 0.684 nan 8.270 nan 0.000 0.459 524 M N 3.673 123.350 119.600 0.127 0.000 2.125 524 M HA 0.461 5.029 4.480 0.147 0.000 0.321 524 M C -1.003 175.418 176.300 0.201 0.000 0.983 524 M CA -0.401 54.949 55.300 0.083 0.000 0.934 524 M CB 1.953 34.547 32.600 -0.010 0.000 1.542 524 M HN 0.866 nan 8.290 nan 0.000 0.424 525 S N 4.098 119.876 115.700 0.131 0.000 2.525 525 S HA 0.671 5.229 4.470 0.147 0.000 0.290 525 S C -0.932 173.766 174.600 0.164 0.000 1.152 525 S CA -0.607 57.750 58.200 0.261 0.000 1.072 525 S CB 1.167 64.516 63.200 0.249 0.000 1.027 525 S HN 0.586 nan 8.310 nan 0.000 0.500 526 F N 1.552 121.637 119.950 0.225 0.000 2.577 526 F HA 0.474 5.089 4.527 0.146 0.000 0.344 526 F C 0.391 176.268 175.800 0.128 0.000 1.145 526 F CA -0.220 57.844 58.000 0.107 0.000 0.996 526 F CB 2.071 41.116 39.000 0.075 0.000 1.248 526 F HN 0.697 nan 8.300 nan 0.000 0.447 527 T N 2.752 117.467 114.554 0.268 0.000 2.861 527 T HA 0.595 5.033 4.350 0.147 0.000 0.287 527 T C -1.297 173.439 174.700 0.060 0.000 1.003 527 T CA -0.348 61.896 62.100 0.241 0.000 0.977 527 T CB 0.857 69.932 68.868 0.345 0.000 0.996 527 T HN 0.305 nan 8.240 nan 0.000 0.448 528 Y N 1.936 122.278 120.300 0.071 0.000 2.457 528 Y HA 0.662 5.300 4.550 0.147 0.000 0.333 528 Y C 0.548 176.498 175.900 0.084 0.000 1.119 528 Y CA -0.391 57.734 58.100 0.042 0.000 1.143 528 Y CB 2.278 40.754 38.460 0.025 0.000 1.230 528 Y HN 0.952 nan 8.280 nan 0.000 0.469 529 S N 0.970 116.829 115.700 0.265 0.000 2.584 529 S HA 0.400 4.958 4.470 0.147 0.000 0.282 529 S C -1.724 173.001 174.600 0.208 0.000 1.138 529 S CA -1.385 56.943 58.200 0.214 0.000 0.987 529 S CB 0.430 63.743 63.200 0.188 0.000 1.137 529 S HN 0.541 nan 8.310 nan 0.000 0.457 530 K N 2.662 123.163 120.400 0.168 0.000 2.249 530 K HA 0.482 4.890 4.320 0.147 0.000 0.280 530 K C -2.480 174.192 176.600 0.120 0.000 1.033 530 K CA -1.679 54.694 56.287 0.143 0.000 0.946 530 K CB 0.156 32.723 32.500 0.111 0.000 1.005 530 K HN 0.313 nan 8.250 nan 0.000 0.469 544 V N 0.344 120.379 119.914 0.202 0.000 5.842 544 V HA -0.187 4.021 4.120 0.147 0.000 0.251 544 V C 0.182 176.471 176.094 0.325 0.000 0.667 544 V CA 1.121 63.570 62.300 0.248 0.000 0.844 544 V CB -1.269 30.678 31.823 0.207 0.000 0.924 544 V HN 0.744 nan 8.190 nan 0.000 0.443 545 W N 5.646 127.004 121.300 0.098 0.000 2.551 545 W HA 0.713 5.461 4.660 0.146 0.000 0.330 545 W C -1.029 175.477 176.519 -0.022 0.000 1.063 545 W CA -1.334 56.035 57.345 0.041 0.000 1.222 545 W CB 1.656 31.136 29.460 0.033 0.000 1.349 545 W HN 0.432 nan 8.180 nan 0.000 0.536 546 L N 7.083 127.592 121.223 -1.190 0.000 2.295 546 L HA 0.399 4.827 4.340 0.147 0.000 0.285 546 L C -1.568 174.423 176.870 -1.465 0.000 1.035 546 L CA -0.828 53.275 54.840 -1.228 0.000 0.806 546 L CB 1.122 42.531 42.059 -1.083 0.000 1.214 546 L HN 0.402 nan 8.230 nan 0.000 0.426 547 Y N 5.988 125.789 120.300 -0.831 0.000 2.364 547 Y HA 0.780 5.418 4.550 0.146 0.000 0.340 547 Y C -0.998 174.686 175.900 -0.360 0.000 0.975 547 Y CA -0.969 56.852 58.100 -0.465 0.000 1.089 547 Y CB 1.170 39.550 38.460 -0.132 0.000 1.192 547 Y HN 0.511 nan 8.280 nan 0.000 0.454 548 I N 5.060 124.953 120.570 -1.127 0.000 2.865 548 I HA 0.511 4.769 4.170 0.147 0.000 0.302 548 I C -1.680 173.865 176.117 -0.954 0.000 1.140 548 I CA -1.164 59.541 61.300 -0.992 0.000 1.021 548 I CB 2.342 39.791 38.000 -0.917 0.000 1.233 548 I HN 0.772 nan 8.210 nan 0.000 0.427 549 N N 2.290 120.639 118.700 -0.585 0.000 2.554 549 N HA 0.514 5.342 4.740 0.147 0.000 0.271 549 N C -1.554 173.847 175.510 -0.181 0.000 1.081 549 N CA -0.575 52.288 53.050 -0.311 0.000 0.994 549 N CB 1.824 40.207 38.487 -0.173 0.000 1.641 549 N HN 0.771 nan 8.380 nan 0.000 0.511 550 A N 0.966 123.705 122.820 -0.135 0.000 2.249 550 A HA 0.790 5.198 4.320 0.147 0.000 0.314 550 A C 0.437 178.005 177.584 -0.026 0.000 1.290 550 A CA -0.292 51.697 52.037 -0.078 0.000 0.893 550 A CB 0.147 19.095 19.000 -0.086 0.000 1.165 550 A HN 0.838 nan 8.150 nan 0.000 0.530 551 G N 2.312 111.114 108.800 0.003 0.000 2.671 551 G HA2 0.509 4.556 3.960 0.147 0.000 0.318 551 G HA3 0.509 4.556 3.960 0.147 0.000 0.318 551 G C -0.696 174.227 174.900 0.040 0.000 1.250 551 G CA -0.299 44.815 45.100 0.022 0.000 1.028 551 G HN 0.837 nan 8.290 nan 0.000 0.501 552 L N 3.486 124.736 121.223 0.045 0.000 2.282 552 L HA 0.796 5.224 4.340 0.147 0.000 0.288 552 L C 0.216 177.133 176.870 0.079 0.000 1.033 552 L CA -0.450 54.437 54.840 0.079 0.000 0.807 552 L CB 1.608 43.716 42.059 0.082 0.000 1.209 552 L HN 0.536 nan 8.230 nan 0.000 0.423 553 S N 4.149 119.910 115.700 0.103 0.000 2.704 553 S HA 0.884 5.442 4.470 0.147 0.000 0.296 553 S C -0.684 173.995 174.600 0.131 0.000 1.138 553 S CA -0.542 57.687 58.200 0.048 0.000 0.875 553 S CB 2.128 65.323 63.200 -0.009 0.000 1.151 553 S HN 0.890 nan 8.310 nan 0.000 0.500 554 F N 0.000 119.885 119.950 -0.109 0.000 2.286 554 F HA 0.000 4.615 4.527 0.146 0.000 0.279 554 F CA 0.000 57.885 58.000 -0.192 0.000 1.383 554 F CB 0.000 38.935 39.000 -0.109 0.000 1.145 554 F HN 0.000 nan 8.300 nan 0.000 0.574