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 3agc_1_A DATA FIRST_RESID 49 DATA SEQUENCE RRKFMEFPYV SPTRKQLMVD LMSTVENRLQ SQLLPCNLPP DVRNFNNPNG DATA SEQUENCE SAEASLHIRS GDKSSPIDFV IGSWIHCKIP TGVSLNITSI SGFLNSSTKA DATA SEQUENCE PNFVVELIQS SSKSLVLILD LPHRKDLVLN PDYLKEYYQD TALDSHRQSL DATA SEQUENCE LKLPEVNPYV SPSLFVRSAV SPTASMLKID AEEEDKLEEI LRDHVSPAAK DATA SEQUENCE EVLEVWLERC VKEEEEKIVV GEEERMELER RDKSFRRKSI EDDLDLQFPR DATA SEQUENCE MFGEEVSSRV VHAIKEAFGV L 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 49 R HA 0.000 nan 4.340 nan 0.000 0.208 49 R C 0.000 176.352 176.300 0.086 0.000 0.893 49 R CA 0.000 56.143 56.100 0.071 0.000 0.921 49 R CB 0.000 30.332 30.300 0.054 0.000 0.687 50 R N 2.403 122.987 120.500 0.140 0.000 2.389 50 R HA 0.238 4.409 4.340 -0.283 0.000 0.295 50 R C -0.208 176.253 176.300 0.269 0.000 1.075 50 R CA 0.219 56.416 56.100 0.163 0.000 1.005 50 R CB 0.743 31.116 30.300 0.121 0.000 0.987 50 R HN -0.065 nan 8.270 nan 0.000 0.452 51 K N 1.814 122.318 120.400 0.174 0.000 2.098 51 K HA 0.068 4.218 4.320 -0.283 0.000 0.244 51 K C 0.819 177.582 176.600 0.271 0.000 1.014 51 K CA -0.489 55.901 56.287 0.170 0.000 0.917 51 K CB 0.377 32.926 32.500 0.083 0.000 1.072 51 K HN 0.348 nan 8.250 nan 0.000 0.477 52 F N 1.636 121.609 119.950 0.039 0.000 2.043 52 F HA -0.222 4.134 4.527 -0.286 0.000 0.297 52 F C 1.718 177.298 175.800 -0.367 0.000 1.121 52 F CA 1.810 59.782 58.000 -0.048 0.000 1.199 52 F CB -0.014 38.895 39.000 -0.152 0.000 0.968 52 F HN 0.372 nan 8.300 nan 0.000 0.478 53 M N 0.264 119.583 119.600 -0.469 0.000 2.686 53 M HA -0.071 4.240 4.480 -0.283 0.000 0.246 53 M C 1.609 177.738 176.300 -0.284 0.000 1.096 53 M CA 0.916 55.918 55.300 -0.496 0.000 1.076 53 M CB -1.200 31.345 32.600 -0.092 0.000 1.504 53 M HN 0.350 nan 8.290 nan 0.000 0.524 54 E N -0.218 119.804 120.200 -0.297 0.000 2.285 54 E HA -0.060 4.120 4.350 -0.283 0.000 0.194 54 E C -0.247 176.198 176.600 -0.258 0.000 0.997 54 E CA -0.092 56.190 56.400 -0.197 0.000 0.845 54 E CB 0.001 29.611 29.700 -0.150 0.000 0.782 54 E HN 0.310 nan 8.360 nan 0.000 0.491 55 F N 0.702 120.366 119.950 -0.476 0.000 2.694 55 F HA -0.198 4.162 4.527 -0.277 0.000 0.215 55 F C -1.904 173.496 175.800 -0.667 0.000 1.032 55 F CA -0.102 57.478 58.000 -0.700 0.000 0.871 55 F CB -1.425 37.345 39.000 -0.383 0.000 0.776 55 F HN 0.113 nan 8.300 nan 0.000 0.850 56 P HA 0.078 nan 4.420 nan 0.000 0.273 56 P C 0.366 177.403 177.300 -0.438 0.000 1.250 56 P CA 0.197 62.906 63.100 -0.652 0.000 0.793 56 P CB 0.594 31.784 31.700 -0.851 0.000 1.011 57 Y N -4.118 115.984 120.300 -0.329 0.000 4.784 57 Y HA -0.283 4.096 4.550 -0.284 0.000 0.278 57 Y C 1.079 176.907 175.900 -0.121 0.000 0.980 57 Y CA 1.235 59.184 58.100 -0.251 0.000 1.845 57 Y CB -2.472 35.773 38.460 -0.360 0.000 1.177 57 Y HN 0.319 nan 8.280 nan 0.000 0.460 58 V N -1.423 118.489 119.914 -0.003 0.000 3.193 58 V HA 0.847 4.798 4.120 -0.283 0.000 0.320 58 V C 0.762 176.837 176.094 -0.031 0.000 1.112 58 V CA -0.774 61.530 62.300 0.006 0.000 1.026 58 V CB 1.676 33.503 31.823 0.007 0.000 1.128 58 V HN 0.452 nan 8.190 nan 0.000 0.452 59 S N 0.537 116.223 115.700 -0.024 0.000 2.579 59 S HA 0.318 4.619 4.470 -0.283 0.000 0.275 59 S C -1.599 172.970 174.600 -0.052 0.000 1.345 59 S CA -0.297 57.883 58.200 -0.033 0.000 1.031 59 S CB 0.562 63.749 63.200 -0.022 0.000 0.892 59 S HN 0.729 nan 8.310 nan 0.000 0.529 60 P HA -0.059 nan 4.420 nan 0.000 0.216 60 P C 1.377 178.641 177.300 -0.060 0.000 1.150 60 P CA 1.379 64.446 63.100 -0.055 0.000 0.837 60 P CB -0.255 31.419 31.700 -0.043 0.000 0.786 61 T N -1.024 113.499 114.554 -0.051 0.000 2.857 61 T HA -0.109 4.071 4.350 -0.283 0.000 0.266 61 T C 1.890 176.545 174.700 -0.076 0.000 1.048 61 T CA 1.052 63.121 62.100 -0.052 0.000 1.139 61 T CB -0.394 68.455 68.868 -0.031 0.000 0.874 61 T HN 0.109 nan 8.240 nan 0.000 0.455 62 R N 1.340 121.792 120.500 -0.080 0.000 2.073 62 R HA -0.059 4.112 4.340 -0.283 0.000 0.234 62 R C 2.427 178.600 176.300 -0.211 0.000 1.134 62 R CA 1.609 57.641 56.100 -0.113 0.000 0.952 62 R CB -0.141 30.113 30.300 -0.078 0.000 0.850 62 R HN 0.283 nan 8.270 nan 0.000 0.433 63 K N 0.022 120.304 120.400 -0.196 0.000 2.032 63 K HA -0.274 3.877 4.320 -0.283 0.000 0.209 63 K C 2.198 178.632 176.600 -0.278 0.000 1.048 63 K CA 1.993 58.115 56.287 -0.275 0.000 0.927 63 K CB -0.109 32.324 32.500 -0.111 0.000 0.712 63 K HN 0.089 nan 8.250 nan 0.000 0.441 64 Q N 0.825 120.531 119.800 -0.157 0.000 2.096 64 Q HA -0.162 4.009 4.340 -0.283 0.000 0.204 64 Q C 1.985 177.908 176.000 -0.128 0.000 0.982 64 Q CA 1.583 57.318 55.803 -0.113 0.000 0.850 64 Q CB -0.395 28.302 28.738 -0.069 0.000 0.901 64 Q HN 0.398 nan 8.270 nan 0.000 0.422 65 L N -0.685 120.454 121.223 -0.140 0.000 2.012 65 L HA -0.173 3.998 4.340 -0.283 0.000 0.210 65 L C 1.895 178.672 176.870 -0.156 0.000 1.073 65 L CA 1.886 56.657 54.840 -0.115 0.000 0.748 65 L CB -0.556 41.448 42.059 -0.093 0.000 0.891 65 L HN 0.287 nan 8.230 nan 0.000 0.431 66 M N -1.412 117.989 119.600 -0.331 0.000 2.132 66 M HA -0.107 4.203 4.480 -0.283 0.000 0.263 66 M C 2.311 178.428 176.300 -0.306 0.000 1.065 66 M CA 1.352 56.371 55.300 -0.468 0.000 1.122 66 M CB -1.338 30.553 32.600 -1.181 0.000 1.365 66 M HN 0.159 nan 8.290 nan 0.000 0.411 67 V N 0.947 120.686 119.914 -0.292 0.000 2.287 67 V HA -0.282 3.668 4.120 -0.283 0.000 0.248 67 V C 2.021 178.131 176.094 0.028 0.000 1.053 67 V CA 2.015 64.313 62.300 -0.005 0.000 1.027 67 V CB -0.832 31.000 31.823 0.014 0.000 0.646 67 V HN 0.321 nan 8.190 nan 0.000 0.447 68 D N 0.072 120.464 120.400 -0.014 0.000 2.104 68 D HA -0.145 4.325 4.640 -0.283 0.000 0.194 68 D C 2.148 178.470 176.300 0.037 0.000 0.994 68 D CA 1.325 55.331 54.000 0.010 0.000 0.830 68 D CB -0.361 40.434 40.800 -0.009 0.000 0.959 68 D HN 0.334 nan 8.370 nan 0.000 0.452 69 L N -0.272 120.976 121.223 0.042 0.000 2.017 69 L HA -0.174 3.996 4.340 -0.283 0.000 0.208 69 L C 2.401 179.346 176.870 0.125 0.000 1.073 69 L CA 0.880 55.768 54.840 0.081 0.000 0.745 69 L CB -0.352 41.778 42.059 0.118 0.000 0.894 69 L HN 0.063 nan 8.230 nan 0.000 0.432 70 M N -0.417 119.298 119.600 0.191 0.000 2.132 70 M HA -0.148 4.163 4.480 -0.283 0.000 0.263 70 M C 2.390 178.817 176.300 0.211 0.000 1.065 70 M CA 1.708 57.175 55.300 0.278 0.000 1.122 70 M CB -0.329 32.547 32.600 0.459 0.000 1.365 70 M HN 0.030 nan 8.290 nan 0.000 0.411 71 S N -0.355 115.439 115.700 0.157 0.000 2.368 71 S HA -0.145 4.155 4.470 -0.283 0.000 0.225 71 S C 1.838 176.493 174.600 0.092 0.000 1.030 71 S CA 1.879 60.149 58.200 0.117 0.000 0.999 71 S CB -0.677 62.573 63.200 0.085 0.000 0.844 71 S HN 0.620 nan 8.310 nan 0.000 0.459 72 T N 2.023 116.621 114.554 0.073 0.000 2.737 72 T HA -0.049 4.132 4.350 -0.283 0.000 0.265 72 T C 1.963 176.694 174.700 0.052 0.000 1.038 72 T CA 1.166 63.294 62.100 0.046 0.000 1.144 72 T CB -0.479 68.403 68.868 0.023 0.000 0.866 72 T HN 0.163 nan 8.240 nan 0.000 0.434 73 V N 1.675 121.631 119.914 0.070 0.000 2.231 73 V HA -0.245 3.705 4.120 -0.283 0.000 0.248 73 V C 2.527 178.688 176.094 0.111 0.000 1.054 73 V CA 1.914 64.270 62.300 0.093 0.000 1.015 73 V CB -0.591 31.307 31.823 0.125 0.000 0.638 73 V HN 0.564 nan 8.190 nan 0.000 0.444 74 E N -0.064 120.217 120.200 0.135 0.000 2.072 74 E HA -0.207 3.974 4.350 -0.283 0.000 0.191 74 E C 2.057 178.711 176.600 0.090 0.000 0.985 74 E CA 1.519 57.998 56.400 0.133 0.000 0.801 74 E CB -0.298 29.507 29.700 0.175 0.000 0.750 74 E HN 0.709 nan 8.360 nan 0.000 0.452 75 N N 0.292 119.037 118.700 0.076 0.000 2.166 75 N HA -0.105 4.466 4.740 -0.283 0.000 0.186 75 N C 1.762 177.292 175.510 0.034 0.000 1.019 75 N CA 0.521 53.602 53.050 0.051 0.000 0.856 75 N CB 0.118 38.631 38.487 0.044 0.000 0.993 75 N HN -0.027 nan 8.380 nan 0.000 0.426 76 R N 0.507 121.024 120.500 0.029 0.000 2.240 76 R HA 0.137 4.308 4.340 -0.283 0.000 0.203 76 R C 0.724 177.021 176.300 -0.004 0.000 1.011 76 R CA 0.413 56.517 56.100 0.006 0.000 1.007 76 R CB 0.085 30.382 30.300 -0.005 0.000 0.911 76 R HN 0.303 nan 8.270 nan 0.000 0.468 77 L N 0.825 122.058 121.223 0.017 0.000 3.062 77 L HA 0.216 4.386 4.340 -0.283 0.000 0.255 77 L C 1.568 178.451 176.870 0.022 0.000 1.274 77 L CA -0.106 54.739 54.840 0.009 0.000 1.047 77 L CB 0.330 42.406 42.059 0.029 0.000 1.402 77 L HN -0.034 nan 8.230 nan 0.000 0.550 78 Q N 0.490 120.303 119.800 0.022 0.000 2.135 78 Q HA -0.186 3.985 4.340 -0.283 0.000 0.204 78 Q C 2.155 178.166 176.000 0.018 0.000 0.981 78 Q CA 1.992 57.811 55.803 0.026 0.000 0.856 78 Q CB 0.006 28.759 28.738 0.024 0.000 0.902 78 Q HN 0.640 nan 8.270 nan 0.000 0.425 79 S N -0.540 115.163 115.700 0.005 0.000 2.607 79 S HA 0.004 4.304 4.470 -0.283 0.000 0.224 79 S C 1.429 176.029 174.600 0.000 0.000 0.969 79 S CA 0.232 58.432 58.200 0.001 0.000 0.927 79 S CB 0.278 63.473 63.200 -0.008 0.000 0.772 79 S HN 0.225 nan 8.310 nan 0.000 0.533 80 Q N 0.344 120.147 119.800 0.005 0.000 2.431 80 Q HA 0.430 4.601 4.340 -0.283 0.000 0.244 80 Q C 0.234 176.249 176.000 0.024 0.000 0.880 80 Q CA 0.312 56.118 55.803 0.006 0.000 0.954 80 Q CB 0.247 28.980 28.738 -0.009 0.000 1.105 80 Q HN 0.502 nan 8.270 nan 0.000 0.558 81 L N 2.097 123.341 121.223 0.036 0.000 2.295 81 L HA 0.386 4.557 4.340 -0.283 0.000 0.285 81 L C -0.085 176.810 176.870 0.041 0.000 1.035 81 L CA -0.548 54.321 54.840 0.048 0.000 0.806 81 L CB 1.144 43.242 42.059 0.065 0.000 1.214 81 L HN -0.057 nan 8.230 nan 0.000 0.426 82 L N 3.871 125.115 121.223 0.035 0.000 2.453 82 L HA 0.352 4.523 4.340 -0.283 0.000 0.261 82 L C -2.017 174.870 176.870 0.028 0.000 1.179 82 L CA -1.821 53.036 54.840 0.028 0.000 0.813 82 L CB 0.286 42.357 42.059 0.020 0.000 1.110 82 L HN 0.324 nan 8.230 nan 0.000 0.466 83 P HA -0.049 nan 4.420 nan 0.000 0.269 83 P C -0.583 176.726 177.300 0.015 0.000 1.209 83 P CA -0.550 62.573 63.100 0.038 0.000 0.776 83 P CB 0.398 32.122 31.700 0.040 0.000 0.876 84 C N 3.482 122.791 119.300 0.015 0.000 2.642 84 C HA 0.117 4.407 4.460 -0.283 0.000 0.420 84 C C 1.206 176.199 174.990 0.005 0.000 1.349 84 C CA 0.155 59.157 59.018 -0.026 0.000 1.821 84 C CB -1.702 26.027 27.740 -0.017 0.000 2.637 84 C HN 0.674 nan 8.230 nan 0.000 0.605 85 N N 4.355 123.047 118.700 -0.014 0.000 2.299 85 N HA 0.161 4.732 4.740 -0.283 0.000 0.246 85 N C -0.537 174.969 175.510 -0.008 0.000 1.254 85 N CA -0.278 52.770 53.050 -0.003 0.000 0.879 85 N CB -0.544 37.940 38.487 -0.005 0.000 1.214 85 N HN 0.694 nan 8.380 nan 0.000 0.510 86 L N 1.423 122.639 121.223 -0.013 0.000 2.525 86 L HA 0.220 4.391 4.340 -0.283 0.000 0.278 86 L C -1.654 175.219 176.870 0.004 0.000 1.218 86 L CA -1.261 53.572 54.840 -0.011 0.000 0.878 86 L CB 0.017 42.069 42.059 -0.012 0.000 1.127 86 L HN 0.040 nan 8.230 nan 0.000 0.492 87 P HA 0.107 nan 4.420 nan 0.000 0.272 87 P C -2.249 175.061 177.300 0.017 0.000 1.230 87 P CA -1.486 61.616 63.100 0.003 0.000 0.788 87 P CB 0.084 31.779 31.700 -0.010 0.000 0.949 88 P HA -0.202 nan 4.420 nan 0.000 0.216 88 P C 0.824 178.151 177.300 0.045 0.000 1.150 88 P CA 1.775 64.895 63.100 0.034 0.000 0.843 88 P CB -0.278 31.439 31.700 0.029 0.000 0.787 89 D N -1.793 118.625 120.400 0.032 0.000 2.349 89 D HA -0.032 4.438 4.640 -0.283 0.000 0.224 89 D C 1.293 177.615 176.300 0.037 0.000 1.029 89 D CA 0.376 54.401 54.000 0.040 0.000 0.879 89 D CB -0.713 40.094 40.800 0.011 0.000 0.906 89 D HN 0.070 nan 8.370 nan 0.000 0.528 90 V N -0.284 119.650 119.914 0.034 0.000 3.307 90 V HA 0.131 4.082 4.120 -0.283 0.000 0.244 90 V C 2.442 178.639 176.094 0.170 0.000 1.196 90 V CA 0.104 62.406 62.300 0.003 0.000 1.132 90 V CB 0.009 31.793 31.823 -0.064 0.000 0.875 90 V HN 0.054 nan 8.190 nan 0.000 0.468 91 R N 1.089 121.658 120.500 0.115 0.000 2.081 91 R HA -0.025 4.145 4.340 -0.283 0.000 0.235 91 R C 0.009 176.337 176.300 0.048 0.000 1.131 91 R CA 1.239 57.391 56.100 0.087 0.000 0.960 91 R CB -0.044 30.295 30.300 0.065 0.000 0.856 91 R HN 0.544 nan 8.270 nan 0.000 0.436 92 N N -0.722 118.019 118.700 0.068 0.000 2.397 92 N HA 0.332 4.903 4.740 -0.283 0.000 0.291 92 N C -1.417 174.105 175.510 0.021 0.000 1.065 92 N CA -0.624 52.368 53.050 -0.098 0.000 0.884 92 N CB 1.902 40.363 38.487 -0.044 0.000 1.551 92 N HN -0.037 nan 8.380 nan 0.000 0.487 93 F N -0.898 118.947 119.950 -0.174 0.000 2.711 93 F HA 0.657 5.014 4.527 -0.283 0.000 0.313 93 F C -1.471 174.259 175.800 -0.116 0.000 1.141 93 F CA -0.997 56.905 58.000 -0.163 0.000 0.941 93 F CB 1.632 40.475 39.000 -0.262 0.000 1.349 93 F HN 0.409 nan 8.300 nan 0.000 0.464 94 N N 0.160 118.974 118.700 0.190 0.000 2.710 94 N HA 0.230 4.800 4.740 -0.283 0.000 0.257 94 N C -2.274 173.428 175.510 0.320 0.000 1.327 94 N CA -0.798 52.402 53.050 0.250 0.000 0.861 94 N CB 2.012 40.596 38.487 0.162 0.000 1.532 94 N HN 0.911 nan 8.380 nan 0.000 0.499 95 N N 0.573 119.482 118.700 0.347 0.000 2.447 95 N HA 0.110 4.681 4.740 -0.283 0.000 0.263 95 N C -1.538 174.049 175.510 0.129 0.000 1.226 95 N CA -1.240 51.931 53.050 0.201 0.000 0.906 95 N CB 0.952 39.491 38.487 0.086 0.000 1.060 95 N HN 0.310 nan 8.380 nan 0.000 0.468 96 P HA -0.222 nan 4.420 nan 0.000 0.217 96 P C 0.221 177.556 177.300 0.058 0.000 1.148 96 P CA 1.344 64.487 63.100 0.072 0.000 0.834 96 P CB -0.096 31.638 31.700 0.055 0.000 0.783 97 N N -2.013 116.717 118.700 0.049 0.000 2.467 97 N HA 0.002 4.573 4.740 -0.283 0.000 0.184 97 N C 1.216 176.750 175.510 0.040 0.000 1.106 97 N CA 0.817 53.888 53.050 0.036 0.000 0.892 97 N CB -0.293 38.206 38.487 0.020 0.000 0.969 97 N HN 0.129 nan 8.380 nan 0.000 0.454 98 G N 0.858 109.693 108.800 0.057 0.000 2.175 98 G HA2 -0.367 3.424 3.960 -0.283 0.000 0.244 98 G HA3 -0.367 3.424 3.960 -0.283 0.000 0.244 98 G C 0.974 175.908 174.900 0.058 0.000 0.982 98 G CA 0.500 45.642 45.100 0.070 0.000 0.641 98 G HN 0.589 nan 8.290 nan 0.000 0.527 99 S N -0.713 114.998 115.700 0.017 0.000 2.481 99 S HA 0.633 4.934 4.470 -0.283 0.000 0.231 99 S C 1.043 175.596 174.600 -0.077 0.000 0.996 99 S CA 1.497 59.677 58.200 -0.033 0.000 0.942 99 S CB 0.295 63.454 63.200 -0.067 0.000 0.768 99 S HN 2.103 nan 8.310 nan 0.000 0.520 100 A N 0.081 122.876 122.820 -0.041 0.000 2.549 100 A HA 0.786 4.937 4.320 -0.283 0.000 0.297 100 A C -0.997 176.704 177.584 0.196 0.000 1.061 100 A CA -0.664 51.333 52.037 -0.068 0.000 0.690 100 A CB 1.608 20.311 19.000 -0.494 0.000 1.287 100 A HN 0.311 nan 8.150 nan 0.000 0.402 101 E N 0.300 120.671 120.200 0.285 0.000 2.331 101 E HA 0.713 4.893 4.350 -0.283 0.000 0.275 101 E C -0.989 175.667 176.600 0.094 0.000 0.895 101 E CA -0.511 56.047 56.400 0.264 0.000 0.753 101 E CB 2.167 32.097 29.700 0.382 0.000 1.216 101 E HN 1.427 nan 8.360 nan 0.000 0.434 102 A N 2.116 124.571 122.820 -0.609 0.000 2.609 102 A HA 0.754 4.904 4.320 -0.283 0.000 0.291 102 A C -1.412 175.124 177.584 -1.747 0.000 1.096 102 A CA -0.525 50.774 52.037 -1.231 0.000 0.684 102 A CB 2.152 20.511 19.000 -1.068 0.000 1.282 102 A HN 0.368 nan 8.150 nan 0.000 0.412 103 S N -0.076 114.624 115.700 -1.667 0.000 2.541 103 S HA 0.780 5.080 4.470 -0.283 0.000 0.280 103 S C -1.646 172.682 174.600 -0.453 0.000 1.112 103 S CA -0.461 57.130 58.200 -1.016 0.000 0.925 103 S CB 1.050 63.682 63.200 -0.946 0.000 1.067 103 S HN 0.843 nan 8.310 nan 0.000 0.479 104 L N 3.501 124.620 121.223 -0.173 0.000 2.410 104 L HA 0.570 4.740 4.340 -0.283 0.000 0.270 104 L C -1.527 175.255 176.870 -0.146 0.000 0.983 104 L CA -0.658 54.139 54.840 -0.071 0.000 0.822 104 L CB 1.964 44.097 42.059 0.124 0.000 1.285 104 L HN 0.919 nan 8.230 nan 0.000 0.409 105 H N 4.671 123.464 119.070 -0.462 0.000 2.906 105 H HA 0.577 4.963 4.556 -0.285 0.000 0.324 105 H C -1.418 173.784 175.328 -0.209 0.000 0.973 105 H CA -0.240 55.540 56.048 -0.447 0.000 1.321 105 H CB 1.070 30.259 29.762 -0.955 0.000 1.535 105 H HN 0.399 nan 8.280 nan 0.000 0.518 106 I N 5.552 125.884 120.570 -0.396 0.000 2.436 106 I HA 0.460 4.460 4.170 -0.283 0.000 0.289 106 I C -0.548 175.400 176.117 -0.282 0.000 1.010 106 I CA -0.871 60.285 61.300 -0.242 0.000 1.098 106 I CB 1.577 39.494 38.000 -0.139 0.000 1.266 106 I HN 0.424 nan 8.210 nan 0.000 0.434 107 R N 3.967 124.375 120.500 -0.154 0.000 2.451 107 R HA 0.396 4.567 4.340 -0.283 0.000 0.307 107 R C -0.660 175.677 176.300 0.061 0.000 0.965 107 R CA -0.599 55.459 56.100 -0.069 0.000 0.865 107 R CB 2.085 32.355 30.300 -0.050 0.000 1.174 107 R HN 0.627 nan 8.270 nan 0.000 0.455 108 S N 1.480 117.210 115.700 0.050 0.000 2.580 108 S HA 0.371 4.671 4.470 -0.283 0.000 0.274 108 S C 0.598 175.249 174.600 0.085 0.000 1.329 108 S CA -0.324 57.935 58.200 0.100 0.000 1.036 108 S CB 0.972 64.198 63.200 0.043 0.000 0.919 108 S HN 0.704 nan 8.310 nan 0.000 0.515 109 G N 2.584 111.446 108.800 0.102 0.000 2.544 109 G HA2 0.221 4.012 3.960 -0.283 0.000 0.242 109 G HA3 0.221 4.012 3.960 -0.283 0.000 0.242 109 G C -0.152 174.775 174.900 0.046 0.000 1.247 109 G CA -0.416 44.724 45.100 0.067 0.000 0.840 109 G HN 0.792 nan 8.290 nan 0.000 0.578 110 D N -0.181 120.238 120.400 0.031 0.000 2.371 110 D HA 0.089 4.559 4.640 -0.283 0.000 0.242 110 D C 1.685 177.997 176.300 0.021 0.000 1.218 110 D CA -0.549 53.465 54.000 0.022 0.000 0.945 110 D CB 0.791 41.600 40.800 0.016 0.000 1.137 110 D HN 0.172 nan 8.370 nan 0.000 0.464 111 K N 0.099 120.508 120.400 0.016 0.000 2.089 111 K HA -0.121 4.030 4.320 -0.283 0.000 0.210 111 K C 1.579 178.187 176.600 0.013 0.000 1.048 111 K CA 1.311 57.607 56.287 0.015 0.000 0.926 111 K CB -0.620 31.886 32.500 0.011 0.000 0.714 111 K HN 0.420 nan 8.250 nan 0.000 0.448 112 S N -0.055 115.651 115.700 0.009 0.000 2.597 112 S HA 0.101 4.402 4.470 -0.283 0.000 0.224 112 S C 0.685 175.285 174.600 0.001 0.000 0.955 112 S CA -0.589 57.614 58.200 0.005 0.000 0.933 112 S CB 0.256 63.457 63.200 0.002 0.000 0.788 112 S HN 0.104 nan 8.310 nan 0.000 0.488 113 S N 2.717 118.419 115.700 0.004 0.000 2.610 113 S HA 0.408 4.708 4.470 -0.283 0.000 0.273 113 S C -1.589 173.008 174.600 -0.005 0.000 1.274 113 S CA -1.642 56.556 58.200 -0.004 0.000 1.023 113 S CB 1.046 64.248 63.200 0.004 0.000 0.962 113 S HN 0.141 nan 8.310 nan 0.000 0.523 114 P HA 0.070 nan 4.420 nan 0.000 0.233 114 P C 0.061 177.355 177.300 -0.010 0.000 1.167 114 P CA 0.406 63.490 63.100 -0.027 0.000 0.770 114 P CB -0.088 31.569 31.700 -0.071 0.000 0.837 115 I N 1.681 122.249 120.570 -0.003 0.000 2.452 115 I HA 0.036 4.036 4.170 -0.283 0.000 0.287 115 I C 1.566 177.725 176.117 0.069 0.000 1.079 115 I CA 0.226 61.551 61.300 0.042 0.000 1.387 115 I CB 0.376 38.408 38.000 0.054 0.000 1.404 115 I HN -0.104 nan 8.210 nan 0.000 0.522 116 D N 6.832 127.276 120.400 0.074 0.000 2.107 116 D HA -0.017 4.454 4.640 -0.283 0.000 0.204 116 D C 0.017 176.466 176.300 0.249 0.000 0.978 116 D CA 1.484 55.561 54.000 0.128 0.000 0.852 116 D CB 0.455 41.311 40.800 0.094 0.000 1.008 116 D HN 0.465 nan 8.370 nan 0.000 0.458 117 F N -1.536 118.454 119.950 0.068 0.000 2.741 117 F HA 0.422 4.783 4.527 -0.277 0.000 0.311 117 F C -1.229 174.654 175.800 0.139 0.000 1.149 117 F CA -1.568 56.456 58.000 0.040 0.000 0.930 117 F CB 0.991 39.945 39.000 -0.077 0.000 1.312 117 F HN -0.185 nan 8.300 nan 0.000 0.450 118 V N 1.126 121.186 119.914 0.243 0.000 2.581 118 V HA 0.813 4.764 4.120 -0.283 0.000 0.303 118 V C -0.891 175.379 176.094 0.293 0.000 1.041 118 V CA -0.812 61.612 62.300 0.206 0.000 0.907 118 V CB 1.603 33.538 31.823 0.186 0.000 0.994 118 V HN 1.074 nan 8.190 nan 0.000 0.442 119 I N 3.395 124.155 120.570 0.317 0.000 2.499 119 I HA 0.862 4.863 4.170 -0.283 0.000 0.288 119 I C 0.161 176.424 176.117 0.244 0.000 1.048 119 I CA -0.331 61.145 61.300 0.293 0.000 1.062 119 I CB 1.618 39.903 38.000 0.475 0.000 1.238 119 I HN 0.987 nan 8.210 nan 0.000 0.426 120 G N 4.417 113.274 108.800 0.096 0.000 2.452 120 G HA2 0.678 4.468 3.960 -0.283 0.000 0.324 120 G HA3 0.678 4.468 3.960 -0.283 0.000 0.324 120 G C -1.313 173.605 174.900 0.031 0.000 1.214 120 G CA -0.418 44.770 45.100 0.146 0.000 0.947 120 G HN 0.724 nan 8.290 nan 0.000 0.478 121 S N 0.830 116.806 115.700 0.460 0.000 2.556 121 S HA 0.804 5.104 4.470 -0.283 0.000 0.271 121 S C -1.094 173.906 174.600 0.667 0.000 1.135 121 S CA -0.995 57.459 58.200 0.424 0.000 0.858 121 S CB 1.714 65.088 63.200 0.290 0.000 1.114 121 S HN 1.202 nan 8.310 nan 0.000 0.468 122 W N 1.254 122.827 121.300 0.456 0.000 2.819 122 W HA 0.822 5.310 4.660 -0.286 0.000 0.337 122 W C -2.225 174.429 176.519 0.224 0.000 1.077 122 W CA -1.373 56.172 57.345 0.334 0.000 1.226 122 W CB 0.631 30.275 29.460 0.306 0.000 1.419 122 W HN 0.624 nan 8.180 nan 0.000 0.502 123 I N 2.520 123.422 120.570 0.553 0.000 2.533 123 I HA 0.210 4.210 4.170 -0.283 0.000 0.290 123 I C -1.160 175.227 176.117 0.449 0.000 1.056 123 I CA -0.756 60.778 61.300 0.390 0.000 1.057 123 I CB 2.540 40.714 38.000 0.291 0.000 1.240 123 I HN 0.570 nan 8.210 nan 0.000 0.423 124 H N 5.259 124.500 119.070 0.284 0.000 2.529 124 H HA 0.629 5.015 4.556 -0.283 0.000 0.348 124 H C -1.631 173.642 175.328 -0.092 0.000 1.079 124 H CA -0.438 55.618 56.048 0.014 0.000 1.198 124 H CB 1.703 31.294 29.762 -0.285 0.000 1.521 124 H HN 0.703 nan 8.280 nan 0.000 0.514 125 C N 5.863 124.791 119.300 -0.619 0.000 2.482 125 C HA 0.448 4.739 4.460 -0.283 0.000 0.317 125 C C -0.965 173.698 174.990 -0.545 0.000 1.197 125 C CA -0.881 57.849 59.018 -0.479 0.000 1.432 125 C CB 0.351 27.894 27.740 -0.329 0.000 2.062 125 C HN 0.942 nan 8.230 nan 0.000 0.471 126 K N 6.331 126.517 120.400 -0.356 0.000 2.273 126 K HA 0.408 4.559 4.320 -0.283 0.000 0.287 126 K C -0.081 176.423 176.600 -0.159 0.000 1.089 126 K CA -0.190 55.965 56.287 -0.220 0.000 0.909 126 K CB 0.401 32.842 32.500 -0.098 0.000 1.123 126 K HN 0.534 nan 8.250 nan 0.000 0.473 127 I N 5.567 126.053 120.570 -0.140 0.000 2.529 127 I HA 0.039 4.039 4.170 -0.283 0.000 0.284 127 I C -1.033 175.044 176.117 -0.066 0.000 1.082 127 I CA -2.612 58.628 61.300 -0.099 0.000 1.406 127 I CB 0.534 38.484 38.000 -0.083 0.000 1.405 127 I HN 0.414 nan 8.210 nan 0.000 0.548 128 P HA -0.116 nan 4.420 nan 0.000 0.229 128 P C 1.084 178.368 177.300 -0.027 0.000 1.150 128 P CA 1.052 64.129 63.100 -0.038 0.000 0.765 128 P CB -0.235 31.444 31.700 -0.034 0.000 0.783 129 T N -5.447 109.090 114.554 -0.028 0.000 3.129 129 T HA 0.328 4.509 4.350 -0.283 0.000 0.251 129 T C 1.592 176.283 174.700 -0.016 0.000 1.117 129 T CA 0.611 62.700 62.100 -0.019 0.000 1.034 129 T CB -0.548 68.309 68.868 -0.018 0.000 0.968 129 T HN 0.233 nan 8.240 nan 0.000 0.526 130 G N 0.921 109.709 108.800 -0.020 0.000 2.195 130 G HA2 -0.236 3.554 3.960 -0.283 0.000 0.246 130 G HA3 -0.236 3.554 3.960 -0.283 0.000 0.246 130 G C 0.189 175.082 174.900 -0.012 0.000 0.984 130 G CA 0.109 45.202 45.100 -0.012 0.000 0.633 130 G HN 1.355 nan 8.290 nan 0.000 0.525 131 V N -0.413 119.488 119.914 -0.022 0.000 3.134 131 V HA 0.935 4.885 4.120 -0.283 0.000 0.313 131 V C 0.451 176.512 176.094 -0.055 0.000 1.069 131 V CA 0.150 62.436 62.300 -0.022 0.000 1.048 131 V CB 1.720 33.533 31.823 -0.017 0.000 1.119 131 V HN 1.527 nan 8.190 nan 0.000 0.461 132 S N 2.373 118.039 115.700 -0.057 0.000 2.503 132 S HA 0.745 5.046 4.470 -0.283 0.000 0.301 132 S C -0.866 173.652 174.600 -0.138 0.000 1.087 132 S CA -0.714 57.396 58.200 -0.149 0.000 1.042 132 S CB 1.513 64.657 63.200 -0.093 0.000 1.043 132 S HN 1.312 nan 8.310 nan 0.000 0.489 133 L N 2.724 123.815 121.223 -0.221 0.000 2.275 133 L HA 0.611 4.781 4.340 -0.283 0.000 0.288 133 L C -0.988 175.820 176.870 -0.104 0.000 1.046 133 L CA -0.093 54.671 54.840 -0.126 0.000 0.805 133 L CB 0.816 42.807 42.059 -0.113 0.000 1.193 133 L HN 0.786 nan 8.230 nan 0.000 0.426 134 N N 6.501 125.215 118.700 0.022 0.000 2.461 134 N HA 0.478 5.049 4.740 -0.283 0.000 0.284 134 N C -1.363 174.233 175.510 0.143 0.000 1.049 134 N CA -0.210 52.916 53.050 0.127 0.000 0.889 134 N CB 1.989 40.574 38.487 0.163 0.000 1.365 134 N HN 0.537 nan 8.380 nan 0.000 0.499 135 I N 1.401 122.096 120.570 0.208 0.000 2.406 135 I HA 0.335 4.336 4.170 -0.283 0.000 0.290 135 I C 0.127 176.436 176.117 0.319 0.000 0.999 135 I CA -0.656 60.775 61.300 0.218 0.000 1.124 135 I CB 2.012 40.139 38.000 0.212 0.000 1.289 135 I HN 0.343 nan 8.210 nan 0.000 0.441 136 T N 1.653 116.374 114.554 0.278 0.000 2.841 136 T HA 0.757 4.937 4.350 -0.283 0.000 0.285 136 T C -0.461 174.411 174.700 0.288 0.000 0.991 136 T CA -0.750 61.570 62.100 0.366 0.000 0.966 136 T CB 1.592 70.628 68.868 0.280 0.000 0.962 136 T HN 0.625 nan 8.240 nan 0.000 0.438 137 S N 2.473 118.397 115.700 0.373 0.000 2.546 137 S HA 0.798 5.099 4.470 -0.283 0.000 0.274 137 S C -1.132 173.677 174.600 0.347 0.000 1.121 137 S CA -0.986 57.384 58.200 0.284 0.000 0.887 137 S CB 1.189 64.539 63.200 0.251 0.000 1.094 137 S HN 0.820 nan 8.310 nan 0.000 0.474 138 I N 1.853 122.573 120.570 0.251 0.000 2.499 138 I HA 0.518 4.518 4.170 -0.283 0.000 0.288 138 I C -0.682 175.523 176.117 0.148 0.000 1.048 138 I CA -0.395 61.079 61.300 0.291 0.000 1.062 138 I CB 2.401 40.624 38.000 0.372 0.000 1.238 138 I HN 0.677 nan 8.210 nan 0.000 0.426 139 S N 3.103 118.896 115.700 0.155 0.000 2.526 139 S HA 0.737 5.038 4.470 -0.283 0.000 0.293 139 S C -0.188 174.359 174.600 -0.089 0.000 1.092 139 S CA -0.745 57.426 58.200 -0.048 0.000 0.980 139 S CB 2.119 65.328 63.200 0.015 0.000 1.048 139 S HN 0.790 nan 8.310 nan 0.000 0.483 140 G N 1.395 109.954 108.800 -0.401 0.000 2.417 140 G HA2 0.671 4.461 3.960 -0.283 0.000 0.320 140 G HA3 0.671 4.461 3.960 -0.283 0.000 0.320 140 G C -1.285 173.306 174.900 -0.515 0.000 1.204 140 G CA -0.420 44.404 45.100 -0.461 0.000 0.923 140 G HN 0.481 nan 8.290 nan 0.000 0.466 141 F N 1.680 121.410 119.950 -0.366 0.000 2.444 141 F HA 0.483 4.847 4.527 -0.272 0.000 0.342 141 F C 0.430 176.129 175.800 -0.169 0.000 1.121 141 F CA -0.702 57.050 58.000 -0.414 0.000 0.997 141 F CB 2.040 40.425 39.000 -1.024 0.000 1.130 141 F HN 0.076 nan 8.300 nan 0.000 0.454 142 L N 3.378 124.680 121.223 0.133 0.000 2.360 142 L HA 0.438 4.608 4.340 -0.283 0.000 0.271 142 L C -0.172 176.750 176.870 0.085 0.000 1.057 142 L CA -0.996 53.911 54.840 0.110 0.000 0.803 142 L CB 1.377 43.498 42.059 0.103 0.000 1.207 142 L HN 0.649 nan 8.230 nan 0.000 0.445 143 N N -0.924 117.815 118.700 0.066 0.000 2.476 143 N HA 0.100 4.670 4.740 -0.283 0.000 0.287 143 N C 0.508 176.052 175.510 0.056 0.000 1.262 143 N CA -0.452 52.638 53.050 0.067 0.000 0.980 143 N CB 0.390 38.914 38.487 0.062 0.000 1.163 143 N HN 0.501 nan 8.380 nan 0.000 0.592 144 S N -2.345 113.387 115.700 0.053 0.000 2.660 144 S HA -0.055 4.246 4.470 -0.283 0.000 0.223 144 S C 1.112 175.736 174.600 0.041 0.000 0.963 144 S CA 0.185 58.413 58.200 0.048 0.000 0.932 144 S CB -1.183 62.044 63.200 0.046 0.000 0.775 144 S HN 0.665 nan 8.310 nan 0.000 0.531 145 S N 0.178 115.899 115.700 0.035 0.000 2.603 145 S HA 0.150 4.450 4.470 -0.283 0.000 0.220 145 S C 0.564 175.180 174.600 0.028 0.000 0.967 145 S CA 0.243 58.460 58.200 0.028 0.000 0.920 145 S CB -0.221 62.991 63.200 0.020 0.000 0.773 145 S HN 0.517 nan 8.310 nan 0.000 0.529 146 T N 0.795 115.369 114.554 0.034 0.000 2.916 146 T HA 0.443 4.624 4.350 -0.283 0.000 0.305 146 T C 0.128 174.868 174.700 0.067 0.000 1.119 146 T CA -0.764 61.361 62.100 0.042 0.000 1.008 146 T CB 1.751 70.626 68.868 0.011 0.000 1.129 146 T HN 0.322 nan 8.240 nan 0.000 0.480 147 K N 2.074 122.542 120.400 0.113 0.000 2.426 147 K HA 0.567 4.718 4.320 -0.283 0.000 0.193 147 K C 0.883 177.595 176.600 0.187 0.000 1.028 147 K CA -0.091 56.306 56.287 0.182 0.000 1.047 147 K CB 0.176 32.854 32.500 0.296 0.000 0.821 147 K HN 0.499 nan 8.250 nan 0.000 0.513 148 A N 2.906 125.732 122.820 0.011 0.000 2.483 148 A HA 0.221 4.372 4.320 -0.283 0.000 0.238 148 A C -2.265 175.204 177.584 -0.191 0.000 1.070 148 A CA -1.159 50.686 52.037 -0.321 0.000 0.770 148 A CB -0.185 18.678 19.000 -0.228 0.000 1.008 148 A HN 0.133 nan 8.150 nan 0.000 0.497 149 P HA 0.043 nan 4.420 nan 0.000 0.269 149 P C -0.131 177.265 177.300 0.160 0.000 1.217 149 P CA -0.153 62.931 63.100 -0.025 0.000 0.783 149 P CB 0.461 32.126 31.700 -0.058 0.000 0.898 150 N N 0.594 119.310 118.700 0.028 0.000 2.366 150 N HA 0.410 4.980 4.740 -0.283 0.000 0.277 150 N C -0.835 174.457 175.510 -0.364 0.000 1.275 150 N CA 0.022 53.001 53.050 -0.119 0.000 0.964 150 N CB -0.010 38.219 38.487 -0.430 0.000 1.167 150 N HN 0.346 nan 8.380 nan 0.000 0.568 151 F N -0.109 119.250 119.950 -0.985 0.000 2.569 151 F HA 0.579 4.913 4.527 -0.322 0.000 0.312 151 F C -1.125 174.262 175.800 -0.688 0.000 1.109 151 F CA -0.720 56.662 58.000 -1.030 0.000 0.919 151 F CB 1.173 39.063 39.000 -1.850 0.000 1.211 151 F HN 0.078 nan 8.300 nan 0.000 0.446 152 V N 7.296 126.442 119.914 -1.279 0.000 2.808 152 V HA 0.794 4.745 4.120 -0.283 0.000 0.308 152 V C -2.241 173.255 176.094 -0.996 0.000 1.099 152 V CA -0.578 61.162 62.300 -0.933 0.000 0.920 152 V CB 2.023 33.584 31.823 -0.436 0.000 1.014 152 V HN 0.829 nan 8.190 nan 0.000 0.425 153 V N 6.527 126.044 119.914 -0.662 0.000 2.569 153 V HA 0.721 4.671 4.120 -0.283 0.000 0.301 153 V C -0.832 175.197 176.094 -0.109 0.000 1.044 153 V CA -0.035 62.066 62.300 -0.331 0.000 0.874 153 V CB 1.909 33.607 31.823 -0.207 0.000 1.002 153 V HN 1.013 nan 8.190 nan 0.000 0.424 154 E N 6.444 126.604 120.200 -0.066 0.000 2.272 154 E HA 0.532 4.712 4.350 -0.283 0.000 0.269 154 E C -1.552 175.043 176.600 -0.009 0.000 0.877 154 E CA -0.734 55.669 56.400 0.006 0.000 0.755 154 E CB 2.928 32.643 29.700 0.025 0.000 1.192 154 E HN 0.578 nan 8.360 nan 0.000 0.422 155 L N 4.048 125.284 121.223 0.021 0.000 2.325 155 L HA 0.558 4.728 4.340 -0.283 0.000 0.281 155 L C -0.666 176.216 176.870 0.020 0.000 1.004 155 L CA -0.580 54.260 54.840 -0.000 0.000 0.823 155 L CB 1.064 43.123 42.059 0.000 0.000 1.236 155 L HN 0.398 nan 8.230 nan 0.000 0.415 156 I N 3.416 123.971 120.570 -0.024 0.000 2.436 156 I HA 0.399 4.400 4.170 -0.283 0.000 0.289 156 I C -0.516 175.585 176.117 -0.027 0.000 1.010 156 I CA -0.370 60.923 61.300 -0.012 0.000 1.098 156 I CB 2.025 39.998 38.000 -0.045 0.000 1.266 156 I HN 0.574 nan 8.210 nan 0.000 0.434 157 Q N 3.912 123.716 119.800 0.007 0.000 2.290 157 Q HA 0.417 4.587 4.340 -0.283 0.000 0.269 157 Q C -0.164 175.840 176.000 0.006 0.000 1.016 157 Q CA -0.370 55.435 55.803 0.003 0.000 0.754 157 Q CB 1.692 30.439 28.738 0.015 0.000 1.247 157 Q HN 0.800 nan 8.270 nan 0.000 0.451 158 S N 0.855 116.555 115.700 -0.000 0.000 2.632 158 S HA 0.258 4.558 4.470 -0.283 0.000 0.237 158 S C 0.222 174.819 174.600 -0.004 0.000 1.037 158 S CA 0.290 58.486 58.200 -0.006 0.000 1.009 158 S CB 0.491 63.691 63.200 0.001 0.000 0.974 158 S HN 0.538 nan 8.310 nan 0.000 0.544 159 S N -0.086 115.616 115.700 0.004 0.000 2.667 159 S HA 0.653 4.953 4.470 -0.283 0.000 0.292 159 S C 0.462 175.068 174.600 0.009 0.000 1.126 159 S CA -0.211 57.993 58.200 0.006 0.000 0.881 159 S CB 1.303 64.510 63.200 0.012 0.000 1.132 159 S HN -0.028 nan 8.310 nan 0.000 0.492 160 S N 0.013 115.720 115.700 0.011 0.000 2.481 160 S HA 0.058 4.358 4.470 -0.283 0.000 0.231 160 S C 2.055 176.662 174.600 0.012 0.000 0.996 160 S CA 1.386 59.593 58.200 0.013 0.000 0.942 160 S CB -0.860 62.347 63.200 0.013 0.000 0.768 160 S HN 0.883 nan 8.310 nan 0.000 0.520 161 K N -0.035 120.372 120.400 0.012 0.000 2.243 161 K HA 0.281 4.431 4.320 -0.283 0.000 0.201 161 K C 0.933 177.540 176.600 0.013 0.000 1.051 161 K CA 0.884 57.178 56.287 0.013 0.000 0.970 161 K CB -0.193 32.316 32.500 0.015 0.000 0.755 161 K HN 0.251 nan 8.250 nan 0.000 0.465 162 S N -0.785 114.922 115.700 0.011 0.000 2.543 162 S HA 0.598 4.898 4.470 -0.283 0.000 0.271 162 S C -1.814 172.781 174.600 -0.008 0.000 1.148 162 S CA -0.589 57.616 58.200 0.007 0.000 0.914 162 S CB 0.978 64.191 63.200 0.021 0.000 1.096 162 S HN 0.362 nan 8.310 nan 0.000 0.471 163 L N 5.090 126.302 121.223 -0.018 0.000 2.287 163 L HA 0.662 4.832 4.340 -0.283 0.000 0.287 163 L C -0.937 175.889 176.870 -0.074 0.000 1.022 163 L CA -0.611 54.208 54.840 -0.036 0.000 0.814 163 L CB 1.408 43.454 42.059 -0.022 0.000 1.217 163 L HN 0.458 nan 8.230 nan 0.000 0.420 164 V N 5.735 125.568 119.914 -0.135 0.000 2.407 164 V HA 0.277 4.228 4.120 -0.283 0.000 0.278 164 V C -0.110 175.870 176.094 -0.189 0.000 1.037 164 V CA -0.533 61.610 62.300 -0.262 0.000 0.900 164 V CB 1.765 33.249 31.823 -0.565 0.000 0.983 164 V HN 0.508 nan 8.190 nan 0.000 0.459 165 L N 7.176 128.311 121.223 -0.147 0.000 2.313 165 L HA 0.631 4.802 4.340 -0.283 0.000 0.283 165 L C -0.746 176.080 176.870 -0.074 0.000 1.013 165 L CA 0.065 54.855 54.840 -0.084 0.000 0.816 165 L CB 1.250 43.286 42.059 -0.038 0.000 1.236 165 L HN 0.399 nan 8.230 nan 0.000 0.419 166 I N 6.808 127.339 120.570 -0.066 0.000 2.355 166 I HA 0.415 4.416 4.170 -0.283 0.000 0.288 166 I C -0.897 175.169 176.117 -0.084 0.000 0.999 166 I CA -0.580 60.695 61.300 -0.042 0.000 1.163 166 I CB 1.274 39.262 38.000 -0.020 0.000 1.316 166 I HN 0.537 nan 8.210 nan 0.000 0.454 167 L N 6.908 128.085 121.223 -0.077 0.000 2.446 167 L HA 0.692 4.862 4.340 -0.283 0.000 0.268 167 L C -1.455 175.352 176.870 -0.105 0.000 0.975 167 L CA 0.212 54.974 54.840 -0.131 0.000 0.848 167 L CB 1.511 43.527 42.059 -0.072 0.000 1.225 167 L HN 0.595 nan 8.230 nan 0.000 0.410 168 D N 3.367 123.649 120.400 -0.197 0.000 2.622 168 D HA 0.475 4.946 4.640 -0.283 0.000 0.255 168 D C -1.855 174.365 176.300 -0.133 0.000 1.246 168 D CA -0.363 53.580 54.000 -0.094 0.000 0.795 168 D CB 1.584 42.349 40.800 -0.057 0.000 1.369 168 D HN 0.353 nan 8.370 nan 0.000 0.425 169 L N 2.995 124.247 121.223 0.048 0.000 2.371 169 L HA 0.473 4.643 4.340 -0.283 0.000 0.262 169 L C -2.241 174.722 176.870 0.156 0.000 1.054 169 L CA -1.867 53.020 54.840 0.079 0.000 0.924 169 L CB 0.563 42.729 42.059 0.179 0.000 1.295 169 L HN 0.207 nan 8.230 nan 0.000 0.441 170 P HA 0.049 nan 4.420 nan 0.000 0.267 170 P C -0.402 176.917 177.300 0.032 0.000 1.205 170 P CA 0.026 63.095 63.100 -0.053 0.000 0.765 170 P CB 0.165 31.675 31.700 -0.317 0.000 0.828 171 H N 3.097 122.201 119.070 0.057 0.000 2.790 171 H HA 0.222 4.606 4.556 -0.286 0.000 0.358 171 H C 0.331 175.658 175.328 -0.001 0.000 1.103 171 H CA 0.009 56.177 56.048 0.199 0.000 1.426 171 H CB 0.780 30.636 29.762 0.158 0.000 1.424 171 H HN 0.440 nan 8.280 nan 0.000 0.599 172 R N 0.774 121.279 120.500 0.009 0.000 2.508 172 R HA 0.228 4.399 4.340 -0.283 0.000 0.300 172 R C -0.130 176.009 176.300 -0.269 0.000 0.970 172 R CA -0.113 55.896 56.100 -0.152 0.000 1.102 172 R CB 0.702 30.981 30.300 -0.035 0.000 1.246 172 R HN 0.538 nan 8.270 nan 0.000 0.539 173 K N 0.553 120.652 120.400 -0.501 0.000 2.435 173 K HA 0.125 4.275 4.320 -0.283 0.000 0.251 173 K C -1.225 175.259 176.600 -0.193 0.000 0.954 173 K CA -0.925 55.094 56.287 -0.447 0.000 0.820 173 K CB 1.862 33.905 32.500 -0.761 0.000 1.292 173 K HN -0.165 nan 8.250 nan 0.000 0.436 174 D N 2.616 122.964 120.400 -0.087 0.000 2.520 174 D HA -0.055 4.415 4.640 -0.283 0.000 0.243 174 D C 0.627 176.915 176.300 -0.020 0.000 1.160 174 D CA 0.473 54.467 54.000 -0.009 0.000 0.877 174 D CB 0.745 41.538 40.800 -0.011 0.000 1.150 174 D HN 0.444 nan 8.370 nan 0.000 0.494 175 L N 3.649 124.862 121.223 -0.017 0.000 2.418 175 L HA -0.067 4.104 4.340 -0.283 0.000 0.218 175 L C 2.249 179.118 176.870 -0.002 0.000 1.125 175 L CA 0.035 54.865 54.840 -0.016 0.000 0.835 175 L CB 0.039 42.018 42.059 -0.134 0.000 0.953 175 L HN 0.319 nan 8.230 nan 0.000 0.454 176 V N -0.225 119.681 119.914 -0.013 0.000 2.446 176 V HA -0.202 3.749 4.120 -0.283 0.000 0.244 176 V C 2.236 178.336 176.094 0.010 0.000 1.039 176 V CA 1.196 63.494 62.300 -0.004 0.000 1.045 176 V CB -0.067 31.750 31.823 -0.009 0.000 0.681 176 V HN 0.346 nan 8.190 nan 0.000 0.459 177 L N 0.243 121.471 121.223 0.009 0.000 2.141 177 L HA -0.013 4.157 4.340 -0.283 0.000 0.209 177 L C 0.611 177.497 176.870 0.027 0.000 1.094 177 L CA 1.400 56.248 54.840 0.014 0.000 0.763 177 L CB -0.067 41.996 42.059 0.007 0.000 0.908 177 L HN 0.466 nan 8.230 nan 0.000 0.437 178 N N 0.336 119.058 118.700 0.037 0.000 2.886 178 N HA 0.182 4.752 4.740 -0.283 0.000 0.285 178 N C -2.020 173.566 175.510 0.127 0.000 1.706 178 N CA -0.924 52.173 53.050 0.079 0.000 0.904 178 N CB 0.998 39.528 38.487 0.072 0.000 1.224 178 N HN 0.174 nan 8.380 nan 0.000 0.488 179 P HA -0.122 nan 4.420 nan 0.000 0.225 179 P C 0.893 178.261 177.300 0.113 0.000 1.148 179 P CA 1.084 64.240 63.100 0.093 0.000 0.779 179 P CB 0.322 32.054 31.700 0.053 0.000 0.780 180 D N -0.807 119.661 120.400 0.114 0.000 2.178 180 D HA -0.239 4.232 4.640 -0.283 0.000 0.202 180 D C 2.027 178.407 176.300 0.134 0.000 0.974 180 D CA 0.996 55.052 54.000 0.094 0.000 0.841 180 D CB -1.372 39.471 40.800 0.071 0.000 0.953 180 D HN 0.183 nan 8.370 nan 0.000 0.478 181 Y N 0.746 121.108 120.300 0.103 0.000 2.200 181 Y HA -0.090 4.293 4.550 -0.278 0.000 0.290 181 Y C 2.353 178.425 175.900 0.286 0.000 1.137 181 Y CA 1.048 59.276 58.100 0.213 0.000 1.163 181 Y CB -0.335 38.277 38.460 0.253 0.000 0.988 181 Y HN -0.019 nan 8.280 nan 0.000 0.518 182 L N 1.073 122.550 121.223 0.424 0.000 2.012 182 L HA -0.217 3.954 4.340 -0.283 0.000 0.210 182 L C 2.443 179.461 176.870 0.247 0.000 1.073 182 L CA 2.172 57.230 54.840 0.363 0.000 0.748 182 L CB -0.883 41.285 42.059 0.183 0.000 0.891 182 L HN 0.221 nan 8.230 nan 0.000 0.431 183 K N -0.624 119.846 120.400 0.116 0.000 2.025 183 K HA -0.253 3.897 4.320 -0.283 0.000 0.207 183 K C 2.172 178.735 176.600 -0.062 0.000 1.049 183 K CA 1.756 58.063 56.287 0.033 0.000 0.933 183 K CB -0.252 32.252 32.500 0.008 0.000 0.714 183 K HN 0.513 nan 8.250 nan 0.000 0.438 184 E N -0.641 119.454 120.200 -0.176 0.000 2.070 184 E HA -0.227 3.953 4.350 -0.283 0.000 0.197 184 E C 1.513 177.783 176.600 -0.550 0.000 1.004 184 E CA 1.685 57.821 56.400 -0.440 0.000 0.805 184 E CB -0.067 29.204 29.700 -0.715 0.000 0.744 184 E HN 0.485 nan 8.360 nan 0.000 0.451 185 Y N -2.506 117.601 120.300 -0.321 0.000 2.497 185 Y HA 0.049 4.424 4.550 -0.292 0.000 0.265 185 Y C 0.985 176.441 175.900 -0.739 0.000 1.111 185 Y CA 0.220 57.960 58.100 -0.599 0.000 1.288 185 Y CB 0.528 38.435 38.460 -0.921 0.000 1.082 185 Y HN 0.112 nan 8.280 nan 0.000 0.536 186 Y N -2.205 118.139 120.300 0.074 0.000 2.736 186 Y HA 0.043 4.423 4.550 -0.283 0.000 0.272 186 Y C 2.305 178.223 175.900 0.029 0.000 1.118 186 Y CA -0.019 58.120 58.100 0.065 0.000 1.248 186 Y CB -0.328 38.173 38.460 0.067 0.000 1.437 186 Y HN -0.150 nan 8.280 nan 0.000 0.481 187 Q N 0.906 120.796 119.800 0.150 0.000 2.046 187 Q HA -0.171 3.999 4.340 -0.283 0.000 0.200 187 Q C 0.825 176.838 176.000 0.022 0.000 0.975 187 Q CA 2.093 57.938 55.803 0.071 0.000 0.836 187 Q CB -0.005 28.764 28.738 0.051 0.000 0.896 187 Q HN 0.297 nan 8.270 nan 0.000 0.428 188 D N 0.487 120.877 120.400 -0.017 0.000 2.348 188 D HA -0.046 4.424 4.640 -0.283 0.000 0.216 188 D C 0.622 176.900 176.300 -0.038 0.000 0.970 188 D CA 1.033 55.006 54.000 -0.044 0.000 0.889 188 D CB -0.057 40.689 40.800 -0.090 0.000 0.912 188 D HN 0.431 nan 8.370 nan 0.000 0.524 189 T N -3.111 111.430 114.554 -0.022 0.000 2.893 189 T HA 0.622 4.802 4.350 -0.283 0.000 0.279 189 T C 0.809 175.523 174.700 0.024 0.000 0.991 189 T CA -0.600 61.500 62.100 -0.000 0.000 0.950 189 T CB 1.826 70.695 68.868 0.001 0.000 1.223 189 T HN -0.144 nan 8.240 nan 0.000 0.585 190 A N -0.028 122.817 122.820 0.042 0.000 2.507 190 A HA 0.428 4.579 4.320 -0.283 0.000 0.270 190 A C 1.856 179.439 177.584 -0.001 0.000 1.318 190 A CA -0.469 51.565 52.037 -0.005 0.000 0.924 190 A CB -0.988 17.983 19.000 -0.048 0.000 1.061 190 A HN 0.813 nan 8.150 nan 0.000 0.516 191 L N -0.911 120.389 121.223 0.129 0.000 2.042 191 L HA -0.218 3.953 4.340 -0.283 0.000 0.210 191 L C 2.156 179.141 176.870 0.193 0.000 1.076 191 L CA 1.979 56.974 54.840 0.258 0.000 0.749 191 L CB -0.329 41.884 42.059 0.255 0.000 0.893 191 L HN 0.423 nan 8.230 nan 0.000 0.432 192 D N -0.569 119.890 120.400 0.097 0.000 2.219 192 D HA -0.145 4.325 4.640 -0.283 0.000 0.205 192 D C 2.273 178.571 176.300 -0.003 0.000 0.970 192 D CA 1.100 55.137 54.000 0.061 0.000 0.851 192 D CB 0.187 41.015 40.800 0.047 0.000 0.943 192 D HN 0.292 nan 8.370 nan 0.000 0.488 193 S N -0.856 114.778 115.700 -0.110 0.000 2.400 193 S HA -0.237 4.063 4.470 -0.283 0.000 0.232 193 S C 1.856 176.350 174.600 -0.178 0.000 1.025 193 S CA 0.964 59.054 58.200 -0.184 0.000 0.993 193 S CB -0.613 62.418 63.200 -0.282 0.000 0.808 193 S HN 0.414 nan 8.310 nan 0.000 0.478 194 H N 1.426 120.527 119.070 0.053 0.000 2.333 194 H HA 0.092 4.690 4.556 0.071 0.000 0.302 194 H C 2.504 177.863 175.328 0.052 0.000 1.075 194 H CA 1.515 57.597 56.048 0.057 0.000 1.348 194 H CB -0.470 29.330 29.762 0.063 0.000 1.393 194 H HN 0.446 nan 8.280 nan 0.000 0.509 195 R N 1.271 121.867 120.500 0.159 0.000 2.083 195 R HA -0.167 4.004 4.340 -0.283 0.000 0.237 195 R C 2.206 178.544 176.300 0.063 0.000 1.137 195 R CA 1.658 57.816 56.100 0.098 0.000 0.951 195 R CB -0.009 30.339 30.300 0.081 0.000 0.851 195 R HN 0.408 nan 8.270 nan 0.000 0.434 196 Q N -0.405 119.421 119.800 0.042 0.000 2.061 196 Q HA -0.169 4.001 4.340 -0.283 0.000 0.204 196 Q C 2.269 178.286 176.000 0.029 0.000 0.984 196 Q CA 1.981 57.799 55.803 0.024 0.000 0.846 196 Q CB -0.170 28.572 28.738 0.006 0.000 0.902 196 Q HN 0.286 nan 8.270 nan 0.000 0.421 197 S N 0.202 115.926 115.700 0.039 0.000 2.353 197 S HA -0.155 4.145 4.470 -0.283 0.000 0.222 197 S C 1.856 176.491 174.600 0.059 0.000 1.035 197 S CA 0.957 59.192 58.200 0.058 0.000 1.025 197 S CB -0.151 63.102 63.200 0.088 0.000 0.902 197 S HN 0.184 nan 8.310 nan 0.000 0.440 198 L N 1.305 122.572 121.223 0.073 0.000 2.042 198 L HA 0.001 4.171 4.340 -0.283 0.000 0.210 198 L C 2.257 179.131 176.870 0.006 0.000 1.076 198 L CA 1.327 56.193 54.840 0.044 0.000 0.749 198 L CB -1.309 40.789 42.059 0.066 0.000 0.893 198 L HN 0.345 nan 8.230 nan 0.000 0.432 199 L N -0.536 120.699 121.223 0.019 0.000 2.275 199 L HA -0.165 4.006 4.340 -0.283 0.000 0.215 199 L C 2.350 179.218 176.870 -0.004 0.000 1.119 199 L CA 1.463 56.309 54.840 0.011 0.000 0.790 199 L CB -0.817 41.254 42.059 0.020 0.000 0.919 199 L HN 0.290 nan 8.230 nan 0.000 0.443 200 K N -0.793 119.603 120.400 -0.008 0.000 2.209 200 K HA -0.070 4.081 4.320 -0.283 0.000 0.204 200 K C 0.625 177.202 176.600 -0.038 0.000 1.048 200 K CA 0.241 56.519 56.287 -0.015 0.000 0.940 200 K CB -0.154 32.343 32.500 -0.006 0.000 0.729 200 K HN 0.237 nan 8.250 nan 0.000 0.451 201 L N 2.084 123.265 121.223 -0.070 0.000 2.499 201 L HA 0.003 4.173 4.340 -0.283 0.000 0.273 201 L C -1.577 175.258 176.870 -0.058 0.000 1.195 201 L CA -1.276 53.502 54.840 -0.103 0.000 0.882 201 L CB 0.320 42.275 42.059 -0.174 0.000 1.133 201 L HN -0.090 nan 8.230 nan 0.000 0.483 202 P HA -0.169 nan 4.420 nan 0.000 0.218 202 P C 0.768 178.055 177.300 -0.022 0.000 1.148 202 P CA 1.128 64.212 63.100 -0.027 0.000 0.822 202 P CB 0.281 31.967 31.700 -0.023 0.000 0.784 203 E N -1.387 118.795 120.200 -0.030 0.000 2.481 203 E HA 0.024 4.204 4.350 -0.283 0.000 0.195 203 E C 0.160 176.753 176.600 -0.013 0.000 1.047 203 E CA 0.257 56.645 56.400 -0.019 0.000 0.867 203 E CB -0.165 29.521 29.700 -0.023 0.000 0.858 203 E HN 0.068 nan 8.360 nan 0.000 0.513 204 V N 2.239 122.142 119.914 -0.019 0.000 2.394 204 V HA 0.292 4.243 4.120 -0.283 0.000 0.282 204 V C -0.099 176.000 176.094 0.009 0.000 1.031 204 V CA -0.828 61.469 62.300 -0.005 0.000 0.881 204 V CB 1.281 33.095 31.823 -0.014 0.000 0.982 204 V HN 0.150 nan 8.190 nan 0.000 0.451 205 N N 4.358 123.074 118.700 0.027 0.000 2.380 205 N HA 0.543 5.114 4.740 -0.283 0.000 0.290 205 N C -2.989 172.557 175.510 0.060 0.000 1.236 205 N CA -1.562 51.509 53.050 0.036 0.000 0.780 205 N CB 2.526 41.035 38.487 0.036 0.000 1.438 205 N HN 0.250 nan 8.380 nan 0.000 0.491 206 P HA 0.028 nan 4.420 nan 0.000 0.268 206 P C -1.005 176.367 177.300 0.119 0.000 1.205 206 P CA 0.301 63.444 63.100 0.072 0.000 0.771 206 P CB 0.149 31.871 31.700 0.035 0.000 0.858 207 Y N 3.646 123.953 120.300 0.011 0.000 2.331 207 Y HA 0.439 4.819 4.550 -0.284 0.000 0.338 207 Y C -0.953 174.956 175.900 0.015 0.000 0.976 207 Y CA -0.773 57.336 58.100 0.014 0.000 1.137 207 Y CB 0.971 39.441 38.460 0.017 0.000 1.172 207 Y HN 0.047 nan 8.280 nan 0.000 0.478 208 V N 6.445 126.056 119.914 -0.504 0.000 2.328 208 V HA 0.225 4.176 4.120 -0.283 0.000 0.278 208 V C 0.230 175.880 176.094 -0.738 0.000 1.021 208 V CA -0.733 61.303 62.300 -0.439 0.000 0.838 208 V CB 0.886 32.580 31.823 -0.215 0.000 0.999 208 V HN 0.885 nan 8.190 nan 0.000 0.447 209 S N 6.472 121.801 115.700 -0.618 0.000 2.560 209 S HA 0.188 4.489 4.470 -0.283 0.000 0.284 209 S C -1.110 173.381 174.600 -0.182 0.000 1.327 209 S CA -0.714 57.248 58.200 -0.398 0.000 1.055 209 S CB 1.057 64.244 63.200 -0.022 0.000 0.868 209 S HN 0.633 nan 8.310 nan 0.000 0.506 210 P HA 0.030 nan 4.420 nan 0.000 0.223 210 P C 0.083 177.391 177.300 0.014 0.000 1.151 210 P CA 0.415 63.499 63.100 -0.027 0.000 0.787 210 P CB 0.071 31.778 31.700 0.011 0.000 0.788 211 S N -0.067 115.661 115.700 0.047 0.000 2.439 211 S HA 0.185 4.486 4.470 -0.283 0.000 0.282 211 S C 1.194 175.851 174.600 0.095 0.000 1.170 211 S CA -0.542 57.713 58.200 0.091 0.000 1.054 211 S CB -0.382 62.903 63.200 0.142 0.000 0.956 211 S HN -0.091 nan 8.310 nan 0.000 0.490 212 L N 4.708 125.988 121.223 0.094 0.000 2.131 212 L HA -0.065 4.106 4.340 -0.283 0.000 0.210 212 L C 2.012 178.959 176.870 0.129 0.000 1.092 212 L CA 1.331 56.223 54.840 0.087 0.000 0.759 212 L CB -0.536 41.570 42.059 0.077 0.000 0.903 212 L HN 0.714 nan 8.230 nan 0.000 0.435 213 F N 0.403 120.379 119.950 0.044 0.000 2.102 213 F HA -0.207 4.152 4.527 -0.280 0.000 0.298 213 F C 2.336 178.200 175.800 0.106 0.000 1.105 213 F CA 1.449 59.491 58.000 0.070 0.000 1.239 213 F CB -0.050 38.984 39.000 0.056 0.000 0.991 213 F HN -0.273 nan 8.300 nan 0.000 0.474 214 V N 0.956 120.987 119.914 0.194 0.000 2.332 214 V HA -0.332 3.618 4.120 -0.283 0.000 0.248 214 V C 2.405 178.520 176.094 0.034 0.000 1.055 214 V CA 2.272 64.650 62.300 0.129 0.000 1.038 214 V CB -0.718 31.214 31.823 0.181 0.000 0.651 214 V HN 0.295 nan 8.190 nan 0.000 0.450 215 R N 0.122 120.637 120.500 0.026 0.000 2.105 215 R HA -0.140 4.030 4.340 -0.283 0.000 0.239 215 R C 2.434 178.717 176.300 -0.029 0.000 1.135 215 R CA 1.794 57.893 56.100 -0.001 0.000 0.967 215 R CB -0.485 29.811 30.300 -0.006 0.000 0.861 215 R HN 0.505 nan 8.270 nan 0.000 0.442 216 S N 0.364 116.021 115.700 -0.071 0.000 2.436 216 S HA 0.011 4.312 4.470 -0.283 0.000 0.228 216 S C 1.883 176.420 174.600 -0.104 0.000 1.014 216 S CA 0.865 59.012 58.200 -0.089 0.000 0.950 216 S CB 0.273 63.398 63.200 -0.126 0.000 0.784 216 S HN 0.435 nan 8.310 nan 0.000 0.504 217 A N 1.538 124.231 122.820 -0.212 0.000 2.030 217 A HA 0.290 4.440 4.320 -0.283 0.000 0.215 217 A C 1.199 178.694 177.584 -0.149 0.000 1.164 217 A CA 0.224 52.098 52.037 -0.272 0.000 0.697 217 A CB -0.483 18.368 19.000 -0.248 0.000 0.827 217 A HN 0.389 nan 8.150 nan 0.000 0.457 218 V N -0.469 119.431 119.914 -0.023 0.000 2.834 218 V HA 0.544 4.495 4.120 -0.283 0.000 0.301 218 V C 0.516 176.658 176.094 0.079 0.000 1.066 218 V CA -0.515 61.795 62.300 0.017 0.000 1.052 218 V CB 0.881 32.711 31.823 0.012 0.000 1.021 218 V HN 0.532 nan 8.190 nan 0.000 0.480 219 S N 3.012 118.741 115.700 0.049 0.000 2.608 219 S HA 0.365 4.666 4.470 -0.283 0.000 0.261 219 S C -1.457 173.013 174.600 -0.216 0.000 1.314 219 S CA -0.457 57.635 58.200 -0.181 0.000 0.992 219 S CB 0.594 63.619 63.200 -0.291 0.000 0.935 219 S HN 0.749 nan 8.310 nan 0.000 0.564 220 P HA 0.019 nan 4.420 nan 0.000 0.225 220 P C 1.081 178.328 177.300 -0.089 0.000 1.148 220 P CA 1.137 64.120 63.100 -0.195 0.000 0.779 220 P CB -0.289 31.278 31.700 -0.222 0.000 0.780 221 T N -4.718 109.805 114.554 -0.051 0.000 3.069 221 T HA 0.450 4.630 4.350 -0.283 0.000 0.252 221 T C 0.854 175.602 174.700 0.080 0.000 1.053 221 T CA -0.342 61.795 62.100 0.063 0.000 0.964 221 T CB -0.513 68.463 68.868 0.179 0.000 1.005 221 T HN 0.021 nan 8.240 nan 0.000 0.532 222 A N 1.549 124.396 122.820 0.045 0.000 2.565 222 A HA 0.432 4.582 4.320 -0.283 0.000 0.237 222 A C 0.602 178.219 177.584 0.055 0.000 1.053 222 A CA -0.217 51.850 52.037 0.049 0.000 0.755 222 A CB -0.097 18.919 19.000 0.026 0.000 0.980 222 A HN 0.405 nan 8.150 nan 0.000 0.506 223 S N 3.344 119.079 115.700 0.057 0.000 2.494 223 S HA 0.327 4.627 4.470 -0.283 0.000 0.312 223 S C -0.125 174.509 174.600 0.056 0.000 1.121 223 S CA -0.110 58.125 58.200 0.059 0.000 1.068 223 S CB -0.239 62.997 63.200 0.060 0.000 1.141 223 S HN 0.547 nan 8.310 nan 0.000 0.527 224 M N 5.311 124.960 119.600 0.082 0.000 2.060 224 M HA 0.457 4.768 4.480 -0.283 0.000 0.342 224 M C -0.868 175.533 176.300 0.169 0.000 1.031 224 M CA -0.001 55.385 55.300 0.142 0.000 0.981 224 M CB -0.203 32.500 32.600 0.173 0.000 1.376 224 M HN 0.375 nan 8.290 nan 0.000 0.397 225 L N 1.642 122.937 121.223 0.120 0.000 2.371 225 L HA 0.655 4.826 4.340 -0.283 0.000 0.262 225 L C -0.131 176.771 176.870 0.054 0.000 1.006 225 L CA -0.791 54.107 54.840 0.096 0.000 0.818 225 L CB 3.075 45.165 42.059 0.051 0.000 1.354 225 L HN 0.494 nan 8.230 nan 0.000 0.415 226 K N 2.359 122.804 120.400 0.075 0.000 2.463 226 K HA 0.629 4.779 4.320 -0.283 0.000 0.255 226 K C -1.493 175.122 176.600 0.025 0.000 0.942 226 K CA -0.479 55.835 56.287 0.045 0.000 0.814 226 K CB 1.616 34.192 32.500 0.126 0.000 1.122 226 K HN 0.472 nan 8.250 nan 0.000 0.425 227 I N 3.116 123.687 120.570 0.002 0.000 2.378 227 I HA 0.135 4.136 4.170 -0.283 0.000 0.291 227 I C -0.333 175.785 176.117 0.002 0.000 0.992 227 I CA -0.971 60.330 61.300 0.000 0.000 1.154 227 I CB 1.501 39.498 38.000 -0.006 0.000 1.315 227 I HN 0.424 nan 8.210 nan 0.000 0.448 228 D N 5.437 125.839 120.400 0.004 0.000 2.520 228 D HA 0.092 4.562 4.640 -0.283 0.000 0.243 228 D C 0.600 176.902 176.300 0.003 0.000 1.160 228 D CA 0.408 54.411 54.000 0.005 0.000 0.877 228 D CB 1.191 41.993 40.800 0.003 0.000 1.150 228 D HN 0.694 nan 8.370 nan 0.000 0.494 229 A N 3.162 125.985 122.820 0.005 0.000 2.538 229 A HA -0.012 4.138 4.320 -0.283 0.000 0.269 229 A C 1.646 179.234 177.584 0.006 0.000 1.231 229 A CA -0.374 51.666 52.037 0.005 0.000 0.948 229 A CB 0.061 19.064 19.000 0.005 0.000 1.110 229 A HN 0.495 nan 8.150 nan 0.000 0.529 230 E N 0.539 120.743 120.200 0.006 0.000 2.107 230 E HA -0.108 4.072 4.350 -0.283 0.000 0.191 230 E C 0.123 176.726 176.600 0.005 0.000 0.982 230 E CA 0.698 57.102 56.400 0.006 0.000 0.809 230 E CB -0.256 29.448 29.700 0.006 0.000 0.756 230 E HN 0.358 nan 8.360 nan 0.000 0.459 231 E N 1.545 121.747 120.200 0.004 0.000 2.001 231 E HA 0.054 4.234 4.350 -0.283 0.000 0.279 231 E C 0.276 176.878 176.600 0.004 0.000 1.045 231 E CA -0.133 56.269 56.400 0.004 0.000 0.833 231 E CB 1.263 30.965 29.700 0.003 0.000 1.077 231 E HN 0.181 nan 8.360 nan 0.000 0.397 232 E N 3.152 123.354 120.200 0.004 0.000 2.077 232 E HA -0.218 3.963 4.350 -0.283 0.000 0.193 232 E C 1.218 177.819 176.600 0.003 0.000 0.989 232 E CA 1.957 58.359 56.400 0.003 0.000 0.800 232 E CB 0.099 29.801 29.700 0.003 0.000 0.746 232 E HN 0.587 nan 8.360 nan 0.000 0.452 233 D N -0.636 119.765 120.400 0.003 0.000 2.117 233 D HA -0.201 4.269 4.640 -0.283 0.000 0.197 233 D C 1.802 178.107 176.300 0.008 0.000 0.987 233 D CA 1.457 55.460 54.000 0.004 0.000 0.829 233 D CB -0.019 40.784 40.800 0.004 0.000 0.961 233 D HN -0.035 nan 8.370 nan 0.000 0.460 234 K N 0.111 120.516 120.400 0.008 0.000 2.026 234 K HA -0.099 4.051 4.320 -0.283 0.000 0.208 234 K C 1.971 178.578 176.600 0.012 0.000 1.048 234 K CA 0.843 57.136 56.287 0.010 0.000 0.929 234 K CB -0.847 31.655 32.500 0.005 0.000 0.713 234 K HN 0.226 nan 8.250 nan 0.000 0.439 235 L N 1.238 122.466 121.223 0.008 0.000 2.042 235 L HA -0.147 4.023 4.340 -0.283 0.000 0.210 235 L C 1.877 178.754 176.870 0.012 0.000 1.076 235 L CA 1.878 56.722 54.840 0.007 0.000 0.749 235 L CB -0.602 41.459 42.059 0.003 0.000 0.893 235 L HN 0.232 nan 8.230 nan 0.000 0.432 236 E N -0.175 120.030 120.200 0.009 0.000 2.058 236 E HA -0.302 3.878 4.350 -0.283 0.000 0.194 236 E C 2.072 178.684 176.600 0.020 0.000 0.997 236 E CA 1.589 57.993 56.400 0.007 0.000 0.801 236 E CB -0.267 29.433 29.700 0.000 0.000 0.746 236 E HN 0.708 nan 8.360 nan 0.000 0.450 237 E N 0.580 120.799 120.200 0.031 0.000 2.051 237 E HA -0.171 4.010 4.350 -0.283 0.000 0.192 237 E C 2.284 178.950 176.600 0.109 0.000 0.991 237 E CA 0.926 57.360 56.400 0.057 0.000 0.799 237 E CB -0.130 29.605 29.700 0.058 0.000 0.748 237 E HN 0.187 nan 8.360 nan 0.000 0.449 238 I N 0.875 121.502 120.570 0.096 0.000 2.208 238 I HA -0.316 3.684 4.170 -0.283 0.000 0.245 238 I C 2.439 178.629 176.117 0.121 0.000 1.097 238 I CA 0.969 62.343 61.300 0.122 0.000 1.363 238 I CB -0.224 37.793 38.000 0.029 0.000 1.051 238 I HN 0.224 nan 8.210 nan 0.000 0.413 239 L N 0.050 121.308 121.223 0.060 0.000 2.027 239 L HA -0.210 3.961 4.340 -0.283 0.000 0.206 239 L C 2.811 179.698 176.870 0.028 0.000 1.074 239 L CA 1.389 56.250 54.840 0.034 0.000 0.745 239 L CB -0.606 41.456 42.059 0.004 0.000 0.898 239 L HN 0.217 nan 8.230 nan 0.000 0.433 240 R N 0.129 120.641 120.500 0.021 0.000 2.073 240 R HA -0.164 4.007 4.340 -0.283 0.000 0.234 240 R C 1.490 177.778 176.300 -0.019 0.000 1.134 240 R CA 2.002 58.101 56.100 -0.002 0.000 0.952 240 R CB -0.035 30.262 30.300 -0.004 0.000 0.850 240 R HN 0.317 nan 8.270 nan 0.000 0.433 241 D N -1.486 118.903 120.400 -0.018 0.000 2.354 241 D HA 0.018 4.489 4.640 -0.283 0.000 0.209 241 D C 1.148 177.214 176.300 -0.389 0.000 1.015 241 D CA 0.769 54.663 54.000 -0.176 0.000 0.867 241 D CB 0.361 41.045 40.800 -0.194 0.000 0.933 241 D HN 0.438 nan 8.370 nan 0.000 0.520 242 H N -1.154 117.924 119.070 0.014 0.000 2.176 242 H HA 0.171 4.555 4.556 -0.286 0.000 0.228 242 H C 2.070 177.412 175.328 0.025 0.000 0.879 242 H CA 0.145 56.207 56.048 0.024 0.000 1.027 242 H CB 0.604 30.381 29.762 0.024 0.000 1.356 242 H HN -0.132 nan 8.280 nan 0.000 0.425 243 V N 1.146 121.145 119.914 0.141 0.000 2.295 243 V HA -0.232 3.718 4.120 -0.283 0.000 0.246 243 V C 2.670 178.786 176.094 0.036 0.000 1.049 243 V CA 2.110 64.453 62.300 0.072 0.000 1.024 243 V CB -0.531 31.319 31.823 0.045 0.000 0.648 243 V HN 0.310 nan 8.190 nan 0.000 0.447 244 S N 0.189 115.902 115.700 0.021 0.000 2.353 244 S HA -0.133 4.167 4.470 -0.283 0.000 0.222 244 S C 0.118 174.718 174.600 0.000 0.000 1.035 244 S CA 2.234 60.435 58.200 0.002 0.000 1.025 244 S CB -1.219 61.974 63.200 -0.011 0.000 0.902 244 S HN 0.493 nan 8.310 nan 0.000 0.440 245 P HA 0.010 nan 4.420 nan 0.000 0.215 245 P C 1.453 178.753 177.300 -0.000 0.000 1.153 245 P CA 1.566 64.666 63.100 0.000 0.000 0.853 245 P CB -0.266 31.432 31.700 -0.005 0.000 0.788 246 A N 0.172 123.000 122.820 0.013 0.000 1.877 246 A HA -0.123 4.028 4.320 -0.283 0.000 0.216 246 A C 2.368 179.863 177.584 -0.149 0.000 1.186 246 A CA 2.279 54.282 52.037 -0.056 0.000 0.620 246 A CB -1.655 17.375 19.000 0.050 0.000 0.822 246 A HN 0.192 nan 8.150 nan 0.000 0.443 247 A N -0.330 122.466 122.820 -0.039 0.000 1.902 247 A HA -0.168 3.982 4.320 -0.283 0.000 0.217 247 A C 2.115 179.725 177.584 0.043 0.000 1.181 247 A CA 1.873 53.920 52.037 0.016 0.000 0.623 247 A CB -0.425 18.602 19.000 0.045 0.000 0.818 247 A HN 0.557 nan 8.150 nan 0.000 0.443 248 K N -0.446 119.959 120.400 0.007 0.000 2.097 248 K HA -0.114 4.037 4.320 -0.283 0.000 0.205 248 K C 1.954 178.545 176.600 -0.015 0.000 1.050 248 K CA 1.474 57.764 56.287 0.004 0.000 0.938 248 K CB -0.128 32.372 32.500 0.001 0.000 0.718 248 K HN 0.612 nan 8.250 nan 0.000 0.442 249 E N 0.351 120.516 120.200 -0.059 0.000 2.107 249 E HA -0.127 4.054 4.350 -0.283 0.000 0.191 249 E C 2.020 178.566 176.600 -0.089 0.000 0.982 249 E CA 0.863 57.223 56.400 -0.067 0.000 0.809 249 E CB 0.109 29.782 29.700 -0.046 0.000 0.756 249 E HN 0.018 nan 8.360 nan 0.000 0.459 250 V N 1.578 121.387 119.914 -0.174 0.000 2.343 250 V HA -0.243 3.707 4.120 -0.283 0.000 0.247 250 V C 2.320 178.508 176.094 0.157 0.000 1.051 250 V CA 1.369 63.666 62.300 -0.005 0.000 1.036 250 V CB -0.373 31.454 31.823 0.008 0.000 0.654 250 V HN 0.242 nan 8.190 nan 0.000 0.451 251 L N 0.447 121.746 121.223 0.127 0.000 2.042 251 L HA -0.180 3.991 4.340 -0.283 0.000 0.210 251 L C 2.354 179.222 176.870 -0.005 0.000 1.076 251 L CA 2.277 57.057 54.840 -0.101 0.000 0.749 251 L CB -0.771 41.132 42.059 -0.261 0.000 0.893 251 L HN 0.361 nan 8.230 nan 0.000 0.432 252 E N -0.739 119.468 120.200 0.012 0.000 2.058 252 E HA -0.185 3.996 4.350 -0.283 0.000 0.194 252 E C 2.119 178.740 176.600 0.035 0.000 0.997 252 E CA 1.799 58.208 56.400 0.015 0.000 0.801 252 E CB -0.391 29.318 29.700 0.015 0.000 0.746 252 E HN 0.366 nan 8.360 nan 0.000 0.450 253 V N -0.208 119.750 119.914 0.073 0.000 2.287 253 V HA -0.241 3.710 4.120 -0.283 0.000 0.248 253 V C 1.962 178.119 176.094 0.105 0.000 1.053 253 V CA 2.011 64.361 62.300 0.084 0.000 1.027 253 V CB -0.732 31.158 31.823 0.112 0.000 0.646 253 V HN 0.502 nan 8.190 nan 0.000 0.447 254 W N 0.476 121.751 121.300 -0.042 0.000 2.333 254 W HA -0.183 4.290 4.660 -0.312 0.000 0.316 254 W C 2.244 178.706 176.519 -0.095 0.000 1.215 254 W CA 1.831 59.136 57.345 -0.067 0.000 1.278 254 W CB -0.452 28.956 29.460 -0.087 0.000 1.154 254 W HN 0.140 nan 8.180 nan 0.000 0.486 255 L N 0.096 121.269 121.223 -0.083 0.000 2.046 255 L HA -0.211 3.959 4.340 -0.283 0.000 0.208 255 L C 2.463 179.199 176.870 -0.223 0.000 1.077 255 L CA 1.531 56.225 54.840 -0.242 0.000 0.747 255 L CB -0.768 41.230 42.059 -0.102 0.000 0.896 255 L HN -0.050 nan 8.230 nan 0.000 0.432 256 E N -0.727 119.399 120.200 -0.123 0.000 2.276 256 E HA -0.070 4.110 4.350 -0.283 0.000 0.193 256 E C 1.993 178.538 176.600 -0.092 0.000 0.983 256 E CA 0.524 56.866 56.400 -0.096 0.000 0.861 256 E CB 0.295 29.964 29.700 -0.053 0.000 0.817 256 E HN 0.240 nan 8.360 nan 0.000 0.485 257 R N -0.859 119.591 120.500 -0.083 0.000 2.316 257 R HA 0.174 4.345 4.340 -0.283 0.000 0.201 257 R C 1.789 178.077 176.300 -0.018 0.000 0.888 257 R CA 0.536 56.613 56.100 -0.037 0.000 1.041 257 R CB 0.039 30.341 30.300 0.004 0.000 1.115 257 R HN 0.061 nan 8.270 nan 0.000 0.559 258 C N -1.691 117.515 119.300 -0.156 0.000 2.480 258 C HA 0.255 4.545 4.460 -0.283 0.000 0.304 258 C C 2.192 176.957 174.990 -0.375 0.000 1.399 258 C CA -0.123 58.746 59.018 -0.250 0.000 1.900 258 C CB -0.162 27.383 27.740 -0.325 0.000 2.194 258 C HN 0.184 nan 8.230 nan 0.000 0.550 259 V N 1.967 121.516 119.914 -0.609 0.000 2.379 259 V HA -0.114 3.837 4.120 -0.283 0.000 0.245 259 V C 0.934 176.860 176.094 -0.280 0.000 1.044 259 V CA 1.648 63.635 62.300 -0.521 0.000 1.036 259 V CB -1.084 30.315 31.823 -0.708 0.000 0.664 259 V HN 0.861 nan 8.190 nan 0.000 0.453 260 K N 1.997 122.258 120.400 -0.233 0.000 4.814 260 K HA -0.232 3.919 4.320 -0.283 0.000 0.295 260 K C 0.200 176.733 176.600 -0.111 0.000 0.828 260 K CA 1.022 57.226 56.287 -0.139 0.000 0.895 260 K CB -1.382 31.061 32.500 -0.095 0.000 1.810 260 K HN 0.699 nan 8.250 nan 0.000 0.418 261 E N 2.237 122.372 120.200 -0.110 0.000 3.603 261 E HA -0.095 4.085 4.350 -0.283 0.000 0.281 261 E C -0.340 176.225 176.600 -0.059 0.000 1.407 261 E CA 0.695 57.046 56.400 -0.081 0.000 1.463 261 E CB -0.078 29.577 29.700 -0.075 0.000 1.211 261 E HN 0.696 nan 8.360 nan 0.000 0.440 262 E N 0.864 121.031 120.200 -0.055 0.000 2.754 262 E HA 0.182 4.363 4.350 -0.283 0.000 0.224 262 E C -0.358 176.222 176.600 -0.034 0.000 0.851 262 E CA -1.062 55.312 56.400 -0.042 0.000 1.047 262 E CB 0.434 30.109 29.700 -0.043 0.000 1.584 262 E HN 0.273 nan 8.360 nan 0.000 0.429 263 E N 1.973 122.157 120.200 -0.027 0.000 2.918 263 E HA -0.148 4.032 4.350 -0.283 0.000 0.232 263 E C 0.544 177.131 176.600 -0.020 0.000 1.073 263 E CA 0.428 56.815 56.400 -0.021 0.000 0.949 263 E CB 0.051 29.741 29.700 -0.017 0.000 0.937 263 E HN 0.367 nan 8.360 nan 0.000 0.536 264 E N 2.871 123.059 120.200 -0.020 0.000 2.401 264 E HA -0.145 4.036 4.350 -0.283 0.000 0.199 264 E C 0.131 176.724 176.600 -0.012 0.000 1.023 264 E CA 0.727 57.115 56.400 -0.021 0.000 0.859 264 E CB 0.334 30.021 29.700 -0.021 0.000 0.780 264 E HN 0.195 nan 8.360 nan 0.000 0.523 265 K N 0.049 120.445 120.400 -0.007 0.000 2.136 265 K HA 0.123 4.273 4.320 -0.283 0.000 0.237 265 K C 0.039 176.641 176.600 0.004 0.000 1.048 265 K CA -0.336 55.952 56.287 0.001 0.000 0.880 265 K CB 0.278 32.779 32.500 0.002 0.000 1.105 265 K HN -0.097 nan 8.250 nan 0.000 0.507 266 I N 0.673 121.251 120.570 0.014 0.000 2.880 266 I HA -0.111 3.889 4.170 -0.283 0.000 0.296 266 I C -0.214 175.915 176.117 0.020 0.000 1.220 266 I CA 0.490 61.801 61.300 0.019 0.000 1.435 266 I CB 0.156 38.175 38.000 0.031 0.000 1.339 266 I HN 0.100 nan 8.210 nan 0.000 0.583 267 V N 7.873 127.797 119.914 0.017 0.000 2.403 267 V HA 0.022 3.973 4.120 -0.283 0.000 0.265 267 V C 0.255 176.364 176.094 0.026 0.000 1.034 267 V CA -0.436 61.875 62.300 0.019 0.000 1.036 267 V CB 0.564 32.396 31.823 0.014 0.000 1.032 267 V HN 0.406 nan 8.190 nan 0.000 0.478 268 V N 5.815 125.747 119.914 0.031 0.000 2.617 268 V HA 0.115 4.065 4.120 -0.283 0.000 0.304 268 V C 1.386 177.499 176.094 0.032 0.000 1.040 268 V CA 0.530 62.853 62.300 0.039 0.000 1.149 268 V CB 0.318 32.167 31.823 0.044 0.000 0.914 268 V HN 0.976 nan 8.190 nan 0.000 0.487 269 G N 3.620 112.440 108.800 0.034 0.000 2.614 269 G HA2 0.119 3.909 3.960 -0.283 0.000 0.239 269 G HA3 0.119 3.909 3.960 -0.283 0.000 0.239 269 G C 0.835 175.751 174.900 0.026 0.000 1.240 269 G CA -0.346 44.771 45.100 0.028 0.000 0.842 269 G HN 0.776 nan 8.290 nan 0.000 0.584 270 E N 0.870 121.083 120.200 0.022 0.000 2.048 270 E HA -0.204 3.976 4.350 -0.283 0.000 0.202 270 E C 2.509 179.121 176.600 0.021 0.000 1.021 270 E CA 1.759 58.171 56.400 0.020 0.000 0.825 270 E CB -0.188 29.523 29.700 0.017 0.000 0.756 270 E HN 0.806 nan 8.360 nan 0.000 0.454 271 E N 1.237 121.450 120.200 0.021 0.000 2.077 271 E HA -0.227 3.954 4.350 -0.283 0.000 0.193 271 E C 1.987 178.600 176.600 0.022 0.000 0.989 271 E CA 1.410 57.822 56.400 0.020 0.000 0.800 271 E CB -0.555 29.156 29.700 0.019 0.000 0.746 271 E HN 0.460 nan 8.360 nan 0.000 0.452 272 E N 1.095 121.311 120.200 0.026 0.000 2.051 272 E HA -0.209 3.972 4.350 -0.283 0.000 0.192 272 E C 2.438 179.055 176.600 0.029 0.000 0.991 272 E CA 1.092 57.509 56.400 0.029 0.000 0.799 272 E CB -0.070 29.655 29.700 0.041 0.000 0.748 272 E HN 0.221 nan 8.360 nan 0.000 0.449 273 R N -0.096 120.422 120.500 0.031 0.000 2.081 273 R HA -0.121 4.050 4.340 -0.283 0.000 0.235 273 R C 2.400 178.718 176.300 0.029 0.000 1.131 273 R CA 1.667 57.786 56.100 0.032 0.000 0.960 273 R CB -0.116 30.202 30.300 0.030 0.000 0.856 273 R HN 0.281 nan 8.270 nan 0.000 0.436 274 M N -0.162 119.454 119.600 0.026 0.000 2.175 274 M HA -0.134 4.177 4.480 -0.283 0.000 0.264 274 M C 2.043 178.359 176.300 0.025 0.000 1.063 274 M CA 1.497 56.812 55.300 0.025 0.000 1.119 274 M CB -0.084 32.529 32.600 0.022 0.000 1.377 274 M HN 0.105 nan 8.290 nan 0.000 0.415 275 E N 1.009 121.222 120.200 0.021 0.000 2.072 275 E HA -0.112 4.068 4.350 -0.283 0.000 0.191 275 E C 1.786 178.397 176.600 0.018 0.000 0.985 275 E CA 1.136 57.547 56.400 0.017 0.000 0.801 275 E CB -0.251 29.454 29.700 0.009 0.000 0.750 275 E HN 0.430 nan 8.360 nan 0.000 0.452 276 L N 0.354 121.587 121.223 0.017 0.000 2.012 276 L HA -0.203 3.968 4.340 -0.283 0.000 0.210 276 L C 2.586 179.481 176.870 0.042 0.000 1.073 276 L CA 1.799 56.652 54.840 0.021 0.000 0.748 276 L CB -0.428 41.648 42.059 0.029 0.000 0.891 276 L HN 0.204 nan 8.230 nan 0.000 0.431 277 E N 0.219 120.446 120.200 0.045 0.000 2.077 277 E HA -0.200 3.980 4.350 -0.283 0.000 0.193 277 E C 2.310 178.947 176.600 0.061 0.000 0.989 277 E CA 1.276 57.709 56.400 0.054 0.000 0.800 277 E CB 0.066 29.793 29.700 0.044 0.000 0.746 277 E HN 0.225 nan 8.360 nan 0.000 0.452 278 R N -0.411 120.120 120.500 0.052 0.000 2.075 278 R HA -0.032 4.138 4.340 -0.283 0.000 0.232 278 R C 2.600 178.946 176.300 0.076 0.000 1.126 278 R CA 1.415 57.549 56.100 0.055 0.000 0.963 278 R CB -0.223 30.103 30.300 0.042 0.000 0.858 278 R HN 0.090 nan 8.270 nan 0.000 0.435 279 R N 0.684 121.226 120.500 0.070 0.000 2.073 279 R HA -0.111 4.060 4.340 -0.283 0.000 0.229 279 R C 1.370 177.756 176.300 0.144 0.000 1.120 279 R CA 1.620 57.772 56.100 0.087 0.000 0.967 279 R CB -0.008 30.311 30.300 0.032 0.000 0.862 279 R HN 0.093 nan 8.270 nan 0.000 0.436 280 D N 0.542 121.021 120.400 0.131 0.000 2.104 280 D HA -0.186 4.285 4.640 -0.283 0.000 0.194 280 D C 1.710 178.162 176.300 0.254 0.000 0.994 280 D CA 1.376 55.498 54.000 0.203 0.000 0.830 280 D CB -0.041 40.854 40.800 0.158 0.000 0.959 280 D HN 0.071 nan 8.370 nan 0.000 0.452 281 K N 0.315 120.816 120.400 0.169 0.000 2.057 281 K HA -0.067 4.084 4.320 -0.283 0.000 0.207 281 K C 2.130 178.812 176.600 0.137 0.000 1.049 281 K CA 1.022 57.390 56.287 0.136 0.000 0.931 281 K CB -0.350 32.201 32.500 0.084 0.000 0.714 281 K HN -0.058 nan 8.250 nan 0.000 0.440 282 S N -0.459 115.334 115.700 0.155 0.000 2.348 282 S HA -0.178 4.122 4.470 -0.283 0.000 0.221 282 S C 1.804 176.544 174.600 0.232 0.000 1.033 282 S CA 1.350 59.643 58.200 0.156 0.000 1.010 282 S CB -0.544 62.757 63.200 0.169 0.000 0.891 282 S HN 0.423 nan 8.310 nan 0.000 0.442 283 F N 2.253 122.340 119.950 0.227 0.000 2.091 283 F HA -0.152 4.207 4.527 -0.280 0.000 0.299 283 F C 2.373 178.343 175.800 0.282 0.000 1.103 283 F CA 1.971 60.184 58.000 0.355 0.000 1.228 283 F CB -0.276 38.880 39.000 0.261 0.000 0.984 283 F HN 0.140 nan 8.300 nan 0.000 0.477 284 R N -0.093 120.479 120.500 0.120 0.000 2.070 284 R HA -0.174 3.997 4.340 -0.283 0.000 0.233 284 R C 2.442 178.648 176.300 -0.158 0.000 1.137 284 R CA 1.712 57.823 56.100 0.019 0.000 0.945 284 R CB -0.596 29.881 30.300 0.295 0.000 0.845 284 R HN 0.305 nan 8.270 nan 0.000 0.430 285 R N 1.131 121.574 120.500 -0.095 0.000 2.083 285 R HA -0.160 4.011 4.340 -0.283 0.000 0.237 285 R C 2.193 178.353 176.300 -0.234 0.000 1.137 285 R CA 1.542 57.552 56.100 -0.149 0.000 0.951 285 R CB -0.038 30.210 30.300 -0.088 0.000 0.851 285 R HN -0.063 nan 8.270 nan 0.000 0.434 286 K N 0.151 120.381 120.400 -0.284 0.000 2.057 286 K HA -0.036 4.115 4.320 -0.283 0.000 0.206 286 K C 2.108 178.427 176.600 -0.468 0.000 1.050 286 K CA 1.750 57.756 56.287 -0.468 0.000 0.935 286 K CB -0.206 31.797 32.500 -0.829 0.000 0.715 286 K HN 0.173 nan 8.250 nan 0.000 0.439 287 S N 1.254 116.683 115.700 -0.452 0.000 2.359 287 S HA -0.102 4.199 4.470 -0.283 0.000 0.224 287 S C 2.088 176.503 174.600 -0.308 0.000 1.035 287 S CA 1.233 59.214 58.200 -0.366 0.000 1.018 287 S CB -0.197 62.690 63.200 -0.521 0.000 0.876 287 S HN 0.245 nan 8.310 nan 0.000 0.448 288 I N 2.005 122.356 120.570 -0.365 0.000 2.179 288 I HA -0.237 3.764 4.170 -0.283 0.000 0.242 288 I C 2.766 178.714 176.117 -0.281 0.000 1.088 288 I CA 1.543 62.617 61.300 -0.377 0.000 1.357 288 I CB -0.522 37.214 38.000 -0.441 0.000 1.051 288 I HN 0.467 nan 8.210 nan 0.000 0.409 289 E N 0.604 120.656 120.200 -0.247 0.000 2.153 289 E HA -0.248 3.933 4.350 -0.283 0.000 0.194 289 E C 1.218 177.723 176.600 -0.158 0.000 0.988 289 E CA 1.523 57.810 56.400 -0.189 0.000 0.811 289 E CB -0.311 29.283 29.700 -0.177 0.000 0.746 289 E HN 0.454 nan 8.360 nan 0.000 0.466 290 D N 1.009 121.304 120.400 -0.175 0.000 2.162 290 D HA -0.068 4.402 4.640 -0.283 0.000 0.203 290 D C 1.202 177.462 176.300 -0.067 0.000 0.967 290 D CA 1.067 54.997 54.000 -0.117 0.000 0.840 290 D CB 0.013 40.739 40.800 -0.123 0.000 0.972 290 D HN 0.188 nan 8.370 nan 0.000 0.482 291 D N -1.118 119.230 120.400 -0.086 0.000 2.454 291 D HA 0.159 4.630 4.640 -0.283 0.000 0.219 291 D C 1.919 178.188 176.300 -0.052 0.000 1.081 291 D CA 0.079 54.060 54.000 -0.032 0.000 0.867 291 D CB 1.064 41.858 40.800 -0.009 0.000 1.054 291 D HN 0.183 nan 8.370 nan 0.000 0.500 292 L N 0.186 121.300 121.223 -0.181 0.000 2.519 292 L HA 0.099 4.270 4.340 -0.283 0.000 0.194 292 L C 1.604 178.385 176.870 -0.147 0.000 1.072 292 L CA 0.311 54.950 54.840 -0.334 0.000 0.845 292 L CB 0.137 41.828 42.059 -0.614 0.000 1.138 292 L HN -0.251 nan 8.230 nan 0.000 0.487 293 D N 0.718 121.034 120.400 -0.139 0.000 2.144 293 D HA -0.121 4.349 4.640 -0.283 0.000 0.199 293 D C 1.855 178.148 176.300 -0.011 0.000 0.984 293 D CA 1.345 55.300 54.000 -0.074 0.000 0.834 293 D CB 0.198 40.939 40.800 -0.097 0.000 0.955 293 D HN 0.107 nan 8.370 nan 0.000 0.465 294 L N -0.219 120.999 121.223 -0.008 0.000 2.607 294 L HA 0.121 4.292 4.340 -0.283 0.000 0.228 294 L C 1.486 178.385 176.870 0.047 0.000 1.123 294 L CA 0.745 55.590 54.840 0.010 0.000 0.890 294 L CB 0.183 42.235 42.059 -0.011 0.000 1.103 294 L HN -0.153 nan 8.230 nan 0.000 0.468 295 Q N -2.811 117.054 119.800 0.109 0.000 2.527 295 Q HA 0.224 4.395 4.340 -0.283 0.000 0.252 295 Q C 1.839 177.976 176.000 0.229 0.000 0.827 295 Q CA 0.320 56.214 55.803 0.151 0.000 0.979 295 Q CB -0.101 28.753 28.738 0.193 0.000 1.248 295 Q HN 0.202 nan 8.270 nan 0.000 0.578 296 F N 1.439 121.430 119.950 0.068 0.000 2.134 296 F HA -0.123 4.234 4.527 -0.284 0.000 0.299 296 F C -0.792 175.110 175.800 0.169 0.000 1.097 296 F CA 1.018 59.139 58.000 0.203 0.000 1.264 296 F CB -0.657 38.467 39.000 0.206 0.000 1.001 296 F HN 0.147 nan 8.300 nan 0.000 0.479 297 P HA -0.186 nan 4.420 nan 0.000 0.217 297 P C 1.342 178.673 177.300 0.052 0.000 1.150 297 P CA 1.459 64.635 63.100 0.126 0.000 0.832 297 P CB -0.173 31.575 31.700 0.079 0.000 0.787 298 R N -0.648 119.862 120.500 0.016 0.000 2.075 298 R HA -0.020 4.150 4.340 -0.283 0.000 0.232 298 R C 2.156 178.372 176.300 -0.139 0.000 1.126 298 R CA 1.517 57.590 56.100 -0.045 0.000 0.963 298 R CB -0.534 29.742 30.300 -0.040 0.000 0.858 298 R HN 0.164 nan 8.270 nan 0.000 0.435 299 M N -0.964 118.473 119.600 -0.272 0.000 2.156 299 M HA -0.059 4.251 4.480 -0.283 0.000 0.264 299 M C 1.032 176.906 176.300 -0.710 0.000 1.067 299 M CA 1.666 56.583 55.300 -0.638 0.000 1.131 299 M CB 0.162 32.086 32.600 -1.127 0.000 1.368 299 M HN 0.124 nan 8.290 nan 0.000 0.416 300 F N -0.535 119.374 119.950 -0.068 0.000 2.746 300 F HA 0.419 4.775 4.527 -0.284 0.000 0.313 300 F C 1.138 176.933 175.800 -0.007 0.000 1.095 300 F CA 0.052 58.033 58.000 -0.032 0.000 1.224 300 F CB 0.395 39.375 39.000 -0.033 0.000 1.060 300 F HN 0.217 nan 8.300 nan 0.000 0.584 301 G N 1.076 109.944 108.800 0.114 0.000 2.712 301 G HA2 -0.180 3.611 3.960 -0.283 0.000 0.686 301 G HA3 -0.180 3.611 3.960 -0.283 0.000 0.686 301 G C 0.367 175.317 174.900 0.084 0.000 1.321 301 G CA -0.533 44.614 45.100 0.077 0.000 0.813 301 G HN 0.082 nan 8.290 nan 0.000 0.599 302 E N 0.226 120.456 120.200 0.050 0.000 2.110 302 E HA -0.130 4.051 4.350 -0.283 0.000 0.193 302 E C 2.069 178.683 176.600 0.024 0.000 0.988 302 E CA 1.514 57.937 56.400 0.038 0.000 0.804 302 E CB 0.030 29.741 29.700 0.019 0.000 0.745 302 E HN 0.763 nan 8.360 nan 0.000 0.458 303 E N 0.565 120.777 120.200 0.019 0.000 2.007 303 E HA -0.153 4.028 4.350 -0.283 0.000 0.194 303 E C 2.221 178.811 176.600 -0.018 0.000 0.999 303 E CA 1.344 57.744 56.400 -0.001 0.000 0.811 303 E CB 0.171 29.874 29.700 0.005 0.000 0.762 303 E HN -0.010 nan 8.360 nan 0.000 0.450 304 V N 0.512 120.425 119.914 -0.001 0.000 2.343 304 V HA -0.258 3.693 4.120 -0.283 0.000 0.247 304 V C 2.477 178.497 176.094 -0.124 0.000 1.051 304 V CA 1.912 64.175 62.300 -0.063 0.000 1.036 304 V CB -0.616 31.213 31.823 0.009 0.000 0.654 304 V HN 0.304 nan 8.190 nan 0.000 0.451 305 S N 0.562 116.266 115.700 0.007 0.000 2.359 305 S HA -0.229 4.072 4.470 -0.283 0.000 0.224 305 S C 2.359 176.962 174.600 0.005 0.000 1.035 305 S CA 2.258 60.502 58.200 0.074 0.000 1.018 305 S CB -0.462 62.849 63.200 0.186 0.000 0.876 305 S HN 0.832 nan 8.310 nan 0.000 0.448 306 S N 1.384 117.077 115.700 -0.011 0.000 2.383 306 S HA -0.158 4.143 4.470 -0.283 0.000 0.229 306 S C 2.029 176.601 174.600 -0.047 0.000 1.030 306 S CA 1.323 59.508 58.200 -0.025 0.000 1.002 306 S CB -0.674 62.509 63.200 -0.028 0.000 0.829 306 S HN 0.645 nan 8.310 nan 0.000 0.467 307 R N 0.625 121.070 120.500 -0.092 0.000 2.066 307 R HA -0.006 4.165 4.340 -0.283 0.000 0.232 307 R C 2.157 178.372 176.300 -0.142 0.000 1.131 307 R CA 1.674 57.699 56.100 -0.124 0.000 0.955 307 R CB -0.515 29.696 30.300 -0.148 0.000 0.851 307 R HN 0.400 nan 8.270 nan 0.000 0.432 308 V N 0.218 119.981 119.914 -0.252 0.000 2.323 308 V HA -0.173 3.778 4.120 -0.283 0.000 0.244 308 V C 2.359 178.337 176.094 -0.193 0.000 1.041 308 V CA 1.380 63.476 62.300 -0.339 0.000 1.025 308 V CB -0.107 31.276 31.823 -0.734 0.000 0.656 308 V HN 0.186 nan 8.190 nan 0.000 0.451 309 V N 0.120 119.950 119.914 -0.140 0.000 2.332 309 V HA -0.313 3.638 4.120 -0.283 0.000 0.248 309 V C 2.471 178.470 176.094 -0.157 0.000 1.055 309 V CA 2.416 64.604 62.300 -0.187 0.000 1.038 309 V CB -0.957 30.776 31.823 -0.150 0.000 0.651 309 V HN 0.697 nan 8.190 nan 0.000 0.450 310 H N 0.723 119.695 119.070 -0.164 0.000 2.319 310 H HA -0.193 4.194 4.556 -0.282 0.000 0.299 310 H C 2.252 177.494 175.328 -0.144 0.000 1.092 310 H CA 2.162 58.127 56.048 -0.139 0.000 1.302 310 H CB 0.004 29.698 29.762 -0.113 0.000 1.373 310 H HN 0.398 nan 8.280 nan 0.000 0.497 311 A N 0.972 123.767 122.820 -0.042 0.000 1.902 311 A HA -0.092 4.059 4.320 -0.283 0.000 0.217 311 A C 2.810 180.291 177.584 -0.172 0.000 1.181 311 A CA 1.383 53.368 52.037 -0.086 0.000 0.623 311 A CB -0.726 18.239 19.000 -0.059 0.000 0.818 311 A HN 0.444 nan 8.150 nan 0.000 0.443 312 I N -0.523 119.931 120.570 -0.193 0.000 2.179 312 I HA -0.268 3.733 4.170 -0.283 0.000 0.242 312 I C 2.477 178.453 176.117 -0.234 0.000 1.088 312 I CA 1.580 62.752 61.300 -0.212 0.000 1.357 312 I CB -0.259 37.545 38.000 -0.327 0.000 1.051 312 I HN 0.256 nan 8.210 nan 0.000 0.409 313 K N 0.372 120.588 120.400 -0.306 0.000 2.074 313 K HA -0.278 3.872 4.320 -0.283 0.000 0.209 313 K C 2.084 178.547 176.600 -0.230 0.000 1.048 313 K CA 1.788 57.908 56.287 -0.279 0.000 0.926 313 K CB -0.234 32.092 32.500 -0.290 0.000 0.713 313 K HN 0.374 nan 8.250 nan 0.000 0.444 314 E N 0.678 120.693 120.200 -0.309 0.000 2.051 314 E HA -0.219 3.962 4.350 -0.283 0.000 0.192 314 E C 1.972 178.441 176.600 -0.219 0.000 0.991 314 E CA 1.196 57.435 56.400 -0.268 0.000 0.799 314 E CB -0.074 29.454 29.700 -0.287 0.000 0.748 314 E HN 0.311 nan 8.360 nan 0.000 0.449 315 A N 0.294 122.953 122.820 -0.269 0.000 1.902 315 A HA -0.153 3.998 4.320 -0.283 0.000 0.217 315 A C 1.834 179.030 177.584 -0.647 0.000 1.181 315 A CA 1.265 53.001 52.037 -0.501 0.000 0.623 315 A CB -0.802 17.795 19.000 -0.672 0.000 0.818 315 A HN 0.366 nan 8.150 nan 0.000 0.443 316 F N -0.411 119.187 119.950 -0.587 0.000 2.661 316 F HA 0.257 4.614 4.527 -0.283 0.000 0.298 316 F C 1.959 177.670 175.800 -0.148 0.000 1.137 316 F CA 0.578 58.379 58.000 -0.333 0.000 1.454 316 F CB -0.380 38.456 39.000 -0.272 0.000 1.103 316 F HN 0.387 nan 8.300 nan 0.000 0.577 317 G N 0.377 109.164 108.800 -0.023 0.000 2.160 317 G HA2 -0.261 3.529 3.960 -0.283 0.000 0.251 317 G HA3 -0.261 3.529 3.960 -0.283 0.000 0.251 317 G C 0.605 175.499 174.900 -0.010 0.000 1.008 317 G CA 0.459 45.547 45.100 -0.020 0.000 0.724 317 G HN 0.566 nan 8.290 nan 0.000 0.514 318 V N -2.588 117.311 119.914 -0.025 0.000 3.110 318 V HA 0.836 4.787 4.120 -0.283 0.000 0.368 318 V C 0.480 176.519 176.094 -0.092 0.000 1.332 318 V CA 0.358 62.629 62.300 -0.049 0.000 1.287 318 V CB -0.166 31.621 31.823 -0.060 0.000 1.277 318 V HN 0.856 nan 8.190 nan 0.000 0.502 319 L N 0.000 121.162 121.223 -0.101 0.000 2.949 319 L HA 0.000 4.170 4.340 -0.283 0.000 0.249 319 L CA 0.000 54.761 54.840 -0.132 0.000 0.813 319 L CB 0.000 41.911 42.059 -0.247 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502