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 1i4d_1_B DATA FIRST_RESID 26 DATA SEQUENCE VDLELELQIE LLRETKRKYE SVLQLGRALT AHLYSLLQTQ HALGDAFADL DATA SEQUENCE SQKSPELQEE FGYNAETQKL LCKNGETLLG AVNFFVSSIN TLVTKTMEDT DATA SEQUENCE LMTVKQYEAA RLEYDAYRTD LEEXXXXXXX XXXXXXXXSA QATFQAHRDK DATA SEQUENCE YEKLRGDVAI KLKFLEENKI KVMHKQLLLF HNAVSAYFAG NQKQLEQTLQ 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 26 V HA 0.000 nan 4.120 nan 0.000 0.244 26 V C 0.000 176.135 176.094 0.068 0.000 1.182 26 V CA 0.000 62.325 62.300 0.041 0.000 1.235 26 V CB 0.000 31.830 31.823 0.012 0.000 1.184 27 D N 0.772 121.249 120.400 0.127 0.000 2.312 27 D HA 0.368 5.002 4.640 -0.009 0.000 0.244 27 D C 0.942 177.311 176.300 0.114 0.000 1.328 27 D CA 0.523 54.627 54.000 0.174 0.000 0.965 27 D CB 0.208 41.145 40.800 0.230 0.000 1.140 27 D HN 0.062 nan 8.370 nan 0.000 0.523 28 L N -1.350 119.940 121.223 0.112 0.000 4.749 28 L HA -0.390 3.945 4.340 -0.009 0.000 0.383 28 L C 2.087 178.994 176.870 0.062 0.000 0.807 28 L CA 2.827 57.712 54.840 0.076 0.000 2.464 28 L CB -1.917 40.179 42.059 0.061 0.000 0.940 28 L HN 0.678 nan 8.230 nan 0.000 0.659 29 E N -0.643 119.591 120.200 0.056 0.000 2.158 29 E HA 0.140 4.484 4.350 -0.009 0.000 0.191 29 E C 1.986 178.607 176.600 0.035 0.000 0.982 29 E CA 1.334 57.755 56.400 0.036 0.000 0.823 29 E CB -0.369 29.347 29.700 0.026 0.000 0.766 29 E HN 0.541 nan 8.360 nan 0.000 0.468 30 L N -0.215 121.039 121.223 0.051 0.000 2.072 30 L HA -0.060 4.274 4.340 -0.009 0.000 0.205 30 L C 2.858 179.778 176.870 0.082 0.000 1.079 30 L CA 1.471 56.337 54.840 0.043 0.000 0.752 30 L CB -0.097 41.986 42.059 0.041 0.000 0.906 30 L HN 0.434 nan 8.230 nan 0.000 0.436 31 E N 0.083 120.349 120.200 0.111 0.000 2.070 31 E HA -0.277 4.068 4.350 -0.009 0.000 0.197 31 E C 2.271 178.909 176.600 0.063 0.000 1.004 31 E CA 1.261 57.720 56.400 0.100 0.000 0.805 31 E CB 0.100 29.851 29.700 0.084 0.000 0.744 31 E HN 0.256 nan 8.360 nan 0.000 0.451 32 L N 0.841 122.093 121.223 0.047 0.000 1.976 32 L HA -0.219 4.115 4.340 -0.009 0.000 0.209 32 L C 2.381 179.265 176.870 0.024 0.000 1.071 32 L CA 1.825 56.684 54.840 0.032 0.000 0.746 32 L CB -1.106 40.968 42.059 0.025 0.000 0.890 32 L HN 0.282 nan 8.230 nan 0.000 0.432 33 Q N -0.761 119.051 119.800 0.019 0.000 2.297 33 Q HA -0.190 4.144 4.340 -0.009 0.000 0.208 33 Q C 2.092 178.098 176.000 0.009 0.000 0.981 33 Q CA 1.209 57.015 55.803 0.006 0.000 0.876 33 Q CB 0.007 28.741 28.738 -0.006 0.000 0.921 33 Q HN 0.557 nan 8.270 nan 0.000 0.446 34 I N -0.231 120.356 120.570 0.028 0.000 2.494 34 I HA -0.155 4.010 4.170 -0.009 0.000 0.250 34 I C 2.253 178.386 176.117 0.027 0.000 1.112 34 I CA 0.621 61.941 61.300 0.034 0.000 1.438 34 I CB -0.132 37.911 38.000 0.072 0.000 1.111 34 I HN 0.191 nan 8.210 nan 0.000 0.431 35 E N 0.960 121.178 120.200 0.029 0.000 2.118 35 E HA -0.258 4.086 4.350 -0.009 0.000 0.195 35 E C 2.188 178.797 176.600 0.015 0.000 0.992 35 E CA 1.249 57.663 56.400 0.023 0.000 0.804 35 E CB 0.105 29.819 29.700 0.024 0.000 0.741 35 E HN 0.235 nan 8.360 nan 0.000 0.458 36 L N 0.491 121.721 121.223 0.011 0.000 2.056 36 L HA -0.145 4.189 4.340 -0.009 0.000 0.207 36 L C 2.262 179.128 176.870 -0.007 0.000 1.078 36 L CA 1.061 55.904 54.840 0.004 0.000 0.749 36 L CB -0.621 41.439 42.059 0.001 0.000 0.901 36 L HN 0.228 nan 8.230 nan 0.000 0.433 37 L N -0.350 120.865 121.223 -0.013 0.000 1.971 37 L HA -0.241 4.094 4.340 -0.009 0.000 0.215 37 L C 2.675 179.529 176.870 -0.027 0.000 1.072 37 L CA 1.820 56.641 54.840 -0.032 0.000 0.758 37 L CB -0.781 41.264 42.059 -0.024 0.000 0.889 37 L HN 0.222 nan 8.230 nan 0.000 0.433 38 R N -0.285 120.211 120.500 -0.007 0.000 2.113 38 R HA -0.262 4.072 4.340 -0.009 0.000 0.244 38 R C 2.256 178.558 176.300 0.004 0.000 1.142 38 R CA 2.033 58.133 56.100 -0.000 0.000 0.953 38 R CB -0.813 29.494 30.300 0.010 0.000 0.860 38 R HN 0.671 nan 8.270 nan 0.000 0.438 39 E N 0.275 120.481 120.200 0.010 0.000 2.031 39 E HA -0.153 4.192 4.350 -0.009 0.000 0.193 39 E C 1.611 178.233 176.600 0.037 0.000 0.994 39 E CA 1.820 58.234 56.400 0.023 0.000 0.800 39 E CB 0.033 29.748 29.700 0.025 0.000 0.752 39 E HN 0.252 nan 8.360 nan 0.000 0.447 40 T N 1.111 115.675 114.554 0.015 0.000 2.699 40 T HA -0.227 4.117 4.350 -0.009 0.000 0.268 40 T C 1.782 176.488 174.700 0.011 0.000 1.036 40 T CA 1.855 63.962 62.100 0.011 0.000 1.147 40 T CB -0.263 68.535 68.868 -0.116 0.000 0.862 40 T HN 0.112 nan 8.240 nan 0.000 0.446 41 K N 1.167 121.547 120.400 -0.032 0.000 1.991 41 K HA -0.077 4.237 4.320 -0.009 0.000 0.212 41 K C 2.439 179.078 176.600 0.064 0.000 1.049 41 K CA 1.404 57.683 56.287 -0.014 0.000 0.932 41 K CB -0.235 32.254 32.500 -0.018 0.000 0.717 41 K HN 0.147 nan 8.250 nan 0.000 0.441 42 R N 0.477 121.009 120.500 0.052 0.000 2.143 42 R HA -0.201 4.133 4.340 -0.009 0.000 0.239 42 R C 2.259 178.607 176.300 0.080 0.000 1.126 42 R CA 2.605 58.738 56.100 0.054 0.000 0.927 42 R CB -0.273 30.051 30.300 0.040 0.000 0.860 42 R HN 0.190 nan 8.270 nan 0.000 0.433 43 K N -0.959 119.508 120.400 0.112 0.000 2.113 43 K HA -0.221 4.094 4.320 -0.009 0.000 0.208 43 K C 2.091 178.748 176.600 0.095 0.000 1.047 43 K CA 1.881 58.230 56.287 0.103 0.000 0.928 43 K CB -0.243 32.334 32.500 0.129 0.000 0.716 43 K HN 0.360 nan 8.250 nan 0.000 0.446 44 Y N 1.353 121.632 120.300 -0.035 0.000 2.220 44 Y HA -0.110 4.434 4.550 -0.009 0.000 0.291 44 Y C 2.279 178.141 175.900 -0.064 0.000 1.129 44 Y CA 0.731 58.797 58.100 -0.057 0.000 1.161 44 Y CB 0.142 38.563 38.460 -0.065 0.000 0.997 44 Y HN 0.097 nan 8.280 nan 0.000 0.522 45 E N -0.487 119.775 120.200 0.103 0.000 2.209 45 E HA -0.219 4.126 4.350 -0.009 0.000 0.196 45 E C 2.243 178.842 176.600 -0.000 0.000 0.993 45 E CA 1.225 57.644 56.400 0.032 0.000 0.819 45 E CB -0.192 29.523 29.700 0.026 0.000 0.745 45 E HN 0.302 nan 8.360 nan 0.000 0.477 46 S N 0.535 116.235 115.700 0.000 0.000 2.335 46 S HA -0.108 4.356 4.470 -0.009 0.000 0.217 46 S C 2.207 176.779 174.600 -0.048 0.000 1.032 46 S CA 0.987 59.176 58.200 -0.018 0.000 0.985 46 S CB -0.147 63.046 63.200 -0.011 0.000 0.896 46 S HN 0.076 nan 8.310 nan 0.000 0.445 47 V N 2.270 122.129 119.914 -0.092 0.000 2.469 47 V HA -0.129 3.985 4.120 -0.009 0.000 0.251 47 V C 2.455 178.475 176.094 -0.124 0.000 1.064 47 V CA 1.698 63.920 62.300 -0.130 0.000 1.066 47 V CB -0.801 30.873 31.823 -0.248 0.000 0.667 47 V HN 0.461 nan 8.190 nan 0.000 0.461 48 L N -0.251 120.902 121.223 -0.116 0.000 2.027 48 L HA -0.168 4.166 4.340 -0.009 0.000 0.206 48 L C 2.437 179.261 176.870 -0.077 0.000 1.074 48 L CA 2.084 56.853 54.840 -0.118 0.000 0.745 48 L CB -0.838 41.167 42.059 -0.089 0.000 0.898 48 L HN 0.361 nan 8.230 nan 0.000 0.433 49 Q N -0.687 119.082 119.800 -0.051 0.000 1.948 49 Q HA -0.235 4.099 4.340 -0.009 0.000 0.205 49 Q C 2.341 178.323 176.000 -0.031 0.000 0.992 49 Q CA 2.454 58.235 55.803 -0.035 0.000 0.849 49 Q CB -0.374 28.352 28.738 -0.020 0.000 0.918 49 Q HN 0.541 nan 8.270 nan 0.000 0.421 50 L N -0.092 121.119 121.223 -0.020 0.000 2.064 50 L HA -0.257 4.077 4.340 -0.009 0.000 0.216 50 L C 2.382 179.253 176.870 0.002 0.000 1.077 50 L CA 1.403 56.242 54.840 -0.001 0.000 0.766 50 L CB -0.883 41.178 42.059 0.002 0.000 0.890 50 L HN 0.498 nan 8.230 nan 0.000 0.435 51 G N -0.598 108.198 108.800 -0.007 0.000 2.404 51 G HA2 -0.235 3.719 3.960 -0.009 0.000 0.215 51 G HA3 -0.235 3.719 3.960 -0.009 0.000 0.215 51 G C 1.670 176.574 174.900 0.007 0.000 1.174 51 G CA 0.558 45.674 45.100 0.028 0.000 0.780 51 G HN 0.285 nan 8.290 nan 0.000 0.537 52 R N 0.630 121.111 120.500 -0.032 0.000 2.103 52 R HA -0.043 4.291 4.340 -0.009 0.000 0.242 52 R C 3.021 179.268 176.300 -0.088 0.000 1.142 52 R CA 1.332 57.401 56.100 -0.051 0.000 0.960 52 R CB -0.435 29.830 30.300 -0.058 0.000 0.858 52 R HN 0.351 nan 8.270 nan 0.000 0.439 53 A N 1.221 123.977 122.820 -0.106 0.000 1.865 53 A HA -0.205 4.109 4.320 -0.009 0.000 0.217 53 A C 2.081 179.507 177.584 -0.263 0.000 1.191 53 A CA 1.414 53.307 52.037 -0.239 0.000 0.623 53 A CB -0.708 18.221 19.000 -0.117 0.000 0.826 53 A HN 0.252 nan 8.150 nan 0.000 0.444 54 L N 0.009 121.199 121.223 -0.056 0.000 2.043 54 L HA -0.177 4.157 4.340 -0.009 0.000 0.212 54 L C 2.504 179.386 176.870 0.021 0.000 1.075 54 L CA 2.857 57.717 54.840 0.034 0.000 0.752 54 L CB -1.209 40.916 42.059 0.109 0.000 0.891 54 L HN 0.442 nan 8.230 nan 0.000 0.432 55 T N -0.287 114.270 114.554 0.005 0.000 2.708 55 T HA -0.182 4.163 4.350 -0.009 0.000 0.266 55 T C 1.904 176.613 174.700 0.015 0.000 1.037 55 T CA 1.473 63.584 62.100 0.018 0.000 1.146 55 T CB -0.596 68.269 68.868 -0.005 0.000 0.865 55 T HN 0.544 nan 8.240 nan 0.000 0.435 56 A N 1.404 124.180 122.820 -0.072 0.000 1.865 56 A HA -0.198 4.116 4.320 -0.009 0.000 0.217 56 A C 1.954 179.586 177.584 0.079 0.000 1.191 56 A CA 2.005 54.016 52.037 -0.044 0.000 0.623 56 A CB -1.081 17.805 19.000 -0.191 0.000 0.826 56 A HN 0.738 nan 8.150 nan 0.000 0.444 57 H N -1.079 118.048 119.070 0.095 0.000 2.389 57 H HA 0.039 4.589 4.556 -0.009 0.000 0.299 57 H C 2.106 177.476 175.328 0.070 0.000 1.081 57 H CA 0.825 56.918 56.048 0.074 0.000 1.345 57 H CB -0.077 29.718 29.762 0.056 0.000 1.393 57 H HN 0.361 nan 8.280 nan 0.000 0.520 58 L N 0.349 121.677 121.223 0.175 0.000 1.989 58 L HA -0.282 4.053 4.340 -0.009 0.000 0.211 58 L C 2.347 179.295 176.870 0.129 0.000 1.071 58 L CA 1.555 56.458 54.840 0.104 0.000 0.749 58 L CB -0.372 41.722 42.059 0.058 0.000 0.890 58 L HN 0.307 nan 8.230 nan 0.000 0.431 59 Y N 0.920 121.233 120.300 0.021 0.000 2.014 59 Y HA -0.385 4.160 4.550 -0.008 0.000 0.272 59 Y C 2.861 178.778 175.900 0.028 0.000 1.164 59 Y CA 1.984 60.093 58.100 0.015 0.000 1.114 59 Y CB -0.892 37.572 38.460 0.007 0.000 0.961 59 Y HN 0.254 nan 8.280 nan 0.000 0.489 60 S N 0.607 116.300 115.700 -0.011 0.000 2.378 60 S HA -0.301 4.163 4.470 -0.009 0.000 0.229 60 S C 1.955 176.496 174.600 -0.099 0.000 1.052 60 S CA 1.747 59.886 58.200 -0.102 0.000 1.084 60 S CB -1.202 62.030 63.200 0.054 0.000 0.950 60 S HN 0.543 nan 8.310 nan 0.000 0.440 61 L N 1.652 122.868 121.223 -0.012 0.000 2.051 61 L HA -0.127 4.208 4.340 -0.009 0.000 0.214 61 L C 1.899 178.753 176.870 -0.027 0.000 1.076 61 L CA 1.707 56.545 54.840 -0.002 0.000 0.758 61 L CB -0.759 41.321 42.059 0.034 0.000 0.890 61 L HN 0.192 nan 8.230 nan 0.000 0.433 62 L N -0.567 120.622 121.223 -0.057 0.000 2.056 62 L HA -0.181 4.154 4.340 -0.009 0.000 0.207 62 L C 2.676 179.486 176.870 -0.100 0.000 1.078 62 L CA 1.718 56.525 54.840 -0.055 0.000 0.749 62 L CB -1.622 40.410 42.059 -0.047 0.000 0.901 62 L HN 0.503 nan 8.230 nan 0.000 0.433 63 Q N -1.182 118.471 119.800 -0.245 0.000 2.124 63 Q HA -0.169 4.166 4.340 -0.009 0.000 0.202 63 Q C 2.095 178.045 176.000 -0.083 0.000 0.977 63 Q CA 1.947 57.612 55.803 -0.229 0.000 0.850 63 Q CB -0.206 28.326 28.738 -0.343 0.000 0.901 63 Q HN 0.470 nan 8.270 nan 0.000 0.429 64 T N 1.053 115.561 114.554 -0.076 0.000 2.737 64 T HA -0.157 4.187 4.350 -0.009 0.000 0.265 64 T C 1.782 176.468 174.700 -0.024 0.000 1.038 64 T CA 1.166 63.239 62.100 -0.045 0.000 1.144 64 T CB -0.124 68.720 68.868 -0.040 0.000 0.866 64 T HN 0.294 nan 8.240 nan 0.000 0.434 65 Q N -0.124 119.677 119.800 0.001 0.000 2.084 65 Q HA -0.173 4.161 4.340 -0.009 0.000 0.202 65 Q C 2.262 178.277 176.000 0.025 0.000 0.978 65 Q CA 1.359 57.173 55.803 0.020 0.000 0.844 65 Q CB -0.263 28.501 28.738 0.044 0.000 0.898 65 Q HN 0.605 nan 8.270 nan 0.000 0.426 66 H N 0.302 119.342 119.070 -0.051 0.000 2.319 66 H HA -0.102 4.449 4.556 -0.008 0.000 0.299 66 H C 1.833 177.120 175.328 -0.068 0.000 1.092 66 H CA 1.744 57.763 56.048 -0.048 0.000 1.302 66 H CB 0.111 29.841 29.762 -0.054 0.000 1.373 66 H HN 0.269 nan 8.280 nan 0.000 0.497 67 A N 1.260 124.122 122.820 0.071 0.000 1.873 67 A HA -0.124 4.190 4.320 -0.009 0.000 0.215 67 A C 2.578 180.069 177.584 -0.156 0.000 1.186 67 A CA 1.373 53.398 52.037 -0.021 0.000 0.616 67 A CB -0.941 18.049 19.000 -0.018 0.000 0.823 67 A HN 0.420 nan 8.150 nan 0.000 0.442 68 L N 0.271 121.383 121.223 -0.184 0.000 2.131 68 L HA -0.038 4.297 4.340 -0.009 0.000 0.210 68 L C 2.330 178.994 176.870 -0.343 0.000 1.092 68 L CA 2.062 56.686 54.840 -0.361 0.000 0.759 68 L CB -0.935 40.949 42.059 -0.292 0.000 0.903 68 L HN 0.321 nan 8.230 nan 0.000 0.435 69 G N -1.296 107.408 108.800 -0.160 0.000 2.402 69 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.216 69 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.216 69 G C 1.216 176.046 174.900 -0.118 0.000 1.162 69 G CA 0.847 45.899 45.100 -0.079 0.000 0.777 69 G HN 0.399 nan 8.290 nan 0.000 0.539 70 D N 0.963 121.243 120.400 -0.199 0.000 2.103 70 D HA 0.045 4.679 4.640 -0.009 0.000 0.199 70 D C 2.849 179.055 176.300 -0.156 0.000 0.978 70 D CA 1.185 55.082 54.000 -0.171 0.000 0.829 70 D CB -0.637 40.056 40.800 -0.177 0.000 0.981 70 D HN 0.257 nan 8.370 nan 0.000 0.464 71 A N 0.428 123.118 122.820 -0.216 0.000 1.903 71 A HA -0.230 4.085 4.320 -0.009 0.000 0.219 71 A C 2.242 179.671 177.584 -0.257 0.000 1.191 71 A CA 1.382 53.262 52.037 -0.262 0.000 0.638 71 A CB -1.302 17.476 19.000 -0.370 0.000 0.823 71 A HN 0.283 nan 8.150 nan 0.000 0.451 72 F N -0.362 119.415 119.950 -0.289 0.000 2.234 72 F HA -0.132 4.393 4.527 -0.005 0.000 0.299 72 F C 2.807 178.392 175.800 -0.358 0.000 1.087 72 F CA 0.354 58.101 58.000 -0.422 0.000 1.340 72 F CB -0.046 38.813 39.000 -0.234 0.000 1.031 72 F HN 0.335 nan 8.300 nan 0.000 0.500 73 A N -0.086 122.719 122.820 -0.026 0.000 1.898 73 A HA -0.242 4.072 4.320 -0.009 0.000 0.216 73 A C 1.711 179.248 177.584 -0.078 0.000 1.181 73 A CA 2.010 54.019 52.037 -0.048 0.000 0.620 73 A CB -0.838 18.135 19.000 -0.045 0.000 0.819 73 A HN 0.367 nan 8.150 nan 0.000 0.442 74 D N -0.408 119.930 120.400 -0.103 0.000 2.097 74 D HA -0.144 4.491 4.640 -0.009 0.000 0.195 74 D C 1.867 178.101 176.300 -0.109 0.000 0.989 74 D CA 1.057 55.001 54.000 -0.093 0.000 0.827 74 D CB -0.111 40.632 40.800 -0.096 0.000 0.966 74 D HN 0.182 nan 8.370 nan 0.000 0.456 75 L N 0.491 121.586 121.223 -0.214 0.000 1.970 75 L HA -0.177 4.158 4.340 -0.009 0.000 0.212 75 L C 2.580 179.409 176.870 -0.068 0.000 1.071 75 L CA 1.803 56.490 54.840 -0.255 0.000 0.751 75 L CB -1.663 39.887 42.059 -0.848 0.000 0.889 75 L HN 0.209 nan 8.230 nan 0.000 0.432 76 S N -0.741 114.898 115.700 -0.101 0.000 2.392 76 S HA -0.315 4.150 4.470 -0.009 0.000 0.232 76 S C 1.968 176.604 174.600 0.061 0.000 1.041 76 S CA 2.090 60.352 58.200 0.102 0.000 1.026 76 S CB -0.156 63.076 63.200 0.054 0.000 0.845 76 S HN 0.532 nan 8.310 nan 0.000 0.465 77 Q N -0.125 119.683 119.800 0.012 0.000 2.230 77 Q HA 0.035 4.370 4.340 -0.009 0.000 0.202 77 Q C 0.835 176.847 176.000 0.020 0.000 0.963 77 Q CA 1.033 56.842 55.803 0.011 0.000 0.866 77 Q CB 0.079 28.813 28.738 -0.007 0.000 0.931 77 Q HN 0.450 nan 8.270 nan 0.000 0.452 78 K N -0.308 120.108 120.400 0.027 0.000 2.726 78 K HA 0.202 4.517 4.320 -0.009 0.000 0.209 78 K C -0.645 175.992 176.600 0.063 0.000 1.082 78 K CA -0.094 56.212 56.287 0.033 0.000 1.081 78 K CB 1.134 33.645 32.500 0.017 0.000 0.830 78 K HN -0.156 nan 8.250 nan 0.000 0.470 79 S N 1.560 117.314 115.700 0.090 0.000 2.605 79 S HA 0.177 4.642 4.470 -0.009 0.000 0.142 79 S C -2.104 172.540 174.600 0.073 0.000 1.452 79 S CA -1.104 57.162 58.200 0.109 0.000 1.240 79 S CB 0.480 63.818 63.200 0.230 0.000 1.538 79 S HN 0.024 nan 8.310 nan 0.000 0.394 80 P HA -0.165 nan 4.420 nan 0.000 0.219 80 P C 0.749 178.049 177.300 0.000 0.000 1.144 80 P CA 1.249 64.360 63.100 0.019 0.000 0.806 80 P CB 0.213 31.921 31.700 0.013 0.000 0.771 81 E N 0.232 120.428 120.200 -0.007 0.000 2.077 81 E HA -0.085 4.260 4.350 -0.009 0.000 0.193 81 E C 1.755 178.311 176.600 -0.073 0.000 0.989 81 E CA 1.086 57.465 56.400 -0.036 0.000 0.800 81 E CB -0.758 28.918 29.700 -0.040 0.000 0.746 81 E HN 0.317 nan 8.360 nan 0.000 0.452 82 L N 0.415 121.579 121.223 -0.100 0.000 2.857 82 L HA 0.204 4.538 4.340 -0.009 0.000 0.249 82 L C 1.894 178.697 176.870 -0.111 0.000 1.172 82 L CA -0.152 54.567 54.840 -0.202 0.000 0.980 82 L CB 0.103 41.870 42.059 -0.486 0.000 1.299 82 L HN 0.057 nan 8.230 nan 0.000 0.535 83 Q N 1.204 120.998 119.800 -0.009 0.000 2.146 83 Q HA -0.340 3.994 4.340 -0.009 0.000 0.217 83 Q C 1.662 177.660 176.000 -0.003 0.000 1.023 83 Q CA 2.684 58.506 55.803 0.033 0.000 0.903 83 Q CB 0.104 28.854 28.738 0.020 0.000 0.990 83 Q HN 0.611 nan 8.270 nan 0.000 0.413 84 E N -0.441 119.734 120.200 -0.042 0.000 1.998 84 E HA -0.215 4.129 4.350 -0.009 0.000 0.196 84 E C 1.947 178.402 176.600 -0.240 0.000 1.003 84 E CA 1.248 57.617 56.400 -0.052 0.000 0.829 84 E CB -0.178 29.527 29.700 0.007 0.000 0.777 84 E HN 0.495 nan 8.360 nan 0.000 0.460 85 E N 0.800 120.783 120.200 -0.362 0.000 2.187 85 E HA -0.239 4.105 4.350 -0.009 0.000 0.199 85 E C 1.974 178.116 176.600 -0.763 0.000 1.004 85 E CA 1.331 57.247 56.400 -0.806 0.000 0.813 85 E CB -0.747 28.672 29.700 -0.469 0.000 0.736 85 E HN 0.406 nan 8.360 nan 0.000 0.468 86 F N 1.409 121.056 119.950 -0.505 0.000 2.293 86 F HA 0.019 4.544 4.527 -0.003 0.000 0.297 86 F C 2.560 178.128 175.800 -0.386 0.000 1.089 86 F CA 0.392 58.127 58.000 -0.442 0.000 1.377 86 F CB 0.016 38.889 39.000 -0.211 0.000 1.051 86 F HN 0.165 nan 8.300 nan 0.000 0.511 87 G N 0.345 109.084 108.800 -0.102 0.000 2.434 87 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.214 87 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.214 87 G C 1.265 176.137 174.900 -0.046 0.000 1.202 87 G CA 1.106 46.171 45.100 -0.059 0.000 0.788 87 G HN 0.495 nan 8.290 nan 0.000 0.539 88 Y N 0.763 121.050 120.300 -0.022 0.000 2.274 88 Y HA 0.045 4.586 4.550 -0.015 0.000 0.290 88 Y C 2.262 178.133 175.900 -0.048 0.000 1.145 88 Y CA 0.789 58.869 58.100 -0.032 0.000 1.203 88 Y CB -0.897 37.542 38.460 -0.035 0.000 0.984 88 Y HN 0.084 nan 8.280 nan 0.000 0.533 89 N N 1.044 119.686 118.700 -0.097 0.000 2.166 89 N HA -0.137 4.597 4.740 -0.009 0.000 0.186 89 N C 2.034 177.553 175.510 0.015 0.000 1.019 89 N CA 1.444 54.441 53.050 -0.089 0.000 0.856 89 N CB -0.288 37.859 38.487 -0.567 0.000 0.993 89 N HN 0.586 nan 8.380 nan 0.000 0.426 90 A N 1.537 124.359 122.820 0.005 0.000 1.898 90 A HA -0.117 4.197 4.320 -0.009 0.000 0.216 90 A C 2.102 179.738 177.584 0.086 0.000 1.181 90 A CA 1.125 53.238 52.037 0.126 0.000 0.620 90 A CB -0.252 18.793 19.000 0.076 0.000 0.819 90 A HN 0.133 nan 8.150 nan 0.000 0.442 91 E N -0.176 120.065 120.200 0.069 0.000 2.031 91 E HA -0.128 4.216 4.350 -0.009 0.000 0.193 91 E C 2.206 178.841 176.600 0.058 0.000 0.994 91 E CA 1.758 58.192 56.400 0.055 0.000 0.800 91 E CB -1.155 28.581 29.700 0.059 0.000 0.752 91 E HN 0.571 nan 8.360 nan 0.000 0.447 92 T N 1.686 116.289 114.554 0.080 0.000 2.649 92 T HA -0.240 4.104 4.350 -0.009 0.000 0.268 92 T C 1.902 176.638 174.700 0.061 0.000 1.036 92 T CA 1.988 64.127 62.100 0.065 0.000 1.157 92 T CB -0.235 68.688 68.868 0.091 0.000 0.861 92 T HN 0.041 nan 8.240 nan 0.000 0.445 93 Q N 0.781 120.638 119.800 0.096 0.000 2.124 93 Q HA -0.007 4.328 4.340 -0.009 0.000 0.202 93 Q C 2.204 178.232 176.000 0.048 0.000 0.977 93 Q CA 1.545 57.401 55.803 0.089 0.000 0.850 93 Q CB -0.147 28.670 28.738 0.132 0.000 0.901 93 Q HN 0.513 nan 8.270 nan 0.000 0.429 94 K N -0.329 120.091 120.400 0.032 0.000 2.057 94 K HA -0.128 4.186 4.320 -0.009 0.000 0.206 94 K C 1.977 178.588 176.600 0.018 0.000 1.050 94 K CA 1.284 57.578 56.287 0.012 0.000 0.935 94 K CB -0.407 32.091 32.500 -0.004 0.000 0.715 94 K HN 0.226 nan 8.250 nan 0.000 0.439 95 L N 0.311 121.541 121.223 0.011 0.000 1.976 95 L HA -0.153 4.182 4.340 -0.009 0.000 0.209 95 L C 1.870 178.733 176.870 -0.013 0.000 1.071 95 L CA 1.642 56.478 54.840 -0.006 0.000 0.746 95 L CB -0.978 41.069 42.059 -0.020 0.000 0.890 95 L HN -0.068 nan 8.230 nan 0.000 0.432 96 L N 0.074 121.288 121.223 -0.015 0.000 2.013 96 L HA -0.264 4.071 4.340 -0.009 0.000 0.212 96 L C 2.918 179.819 176.870 0.052 0.000 1.073 96 L CA 1.901 56.730 54.840 -0.018 0.000 0.753 96 L CB -1.702 40.360 42.059 0.005 0.000 0.890 96 L HN 0.773 nan 8.230 nan 0.000 0.432 97 C N -0.293 119.042 119.300 0.058 0.000 2.432 97 C HA -0.208 4.246 4.460 -0.009 0.000 0.277 97 C C 3.018 178.054 174.990 0.077 0.000 1.249 97 C CA 1.150 60.214 59.018 0.078 0.000 1.725 97 C CB -0.791 27.000 27.740 0.086 0.000 2.028 97 C HN 0.569 nan 8.230 nan 0.000 0.477 98 K N 0.821 121.256 120.400 0.057 0.000 2.113 98 K HA -0.200 4.114 4.320 -0.009 0.000 0.208 98 K C 1.385 178.013 176.600 0.047 0.000 1.047 98 K CA 2.090 58.406 56.287 0.048 0.000 0.928 98 K CB -0.350 32.167 32.500 0.029 0.000 0.716 98 K HN 0.786 nan 8.250 nan 0.000 0.446 99 N N -1.074 117.654 118.700 0.047 0.000 2.238 99 N HA 0.016 4.750 4.740 -0.009 0.000 0.222 99 N C 0.965 176.580 175.510 0.174 0.000 1.133 99 N CA 0.330 53.417 53.050 0.062 0.000 0.854 99 N CB 1.030 39.515 38.487 -0.003 0.000 1.041 99 N HN 0.210 nan 8.380 nan 0.000 0.510 100 G N 0.541 109.446 108.800 0.175 0.000 2.656 100 G HA2 -0.007 3.948 3.960 -0.009 0.000 0.211 100 G HA3 -0.007 3.948 3.960 -0.009 0.000 0.211 100 G C 1.200 176.138 174.900 0.063 0.000 1.137 100 G CA -0.037 45.178 45.100 0.191 0.000 0.802 100 G HN 0.319 nan 8.290 nan 0.000 0.527 101 E N 0.571 120.815 120.200 0.074 0.000 2.204 101 E HA -0.093 4.252 4.350 -0.009 0.000 0.194 101 E C 2.718 179.346 176.600 0.046 0.000 0.989 101 E CA 1.455 57.895 56.400 0.066 0.000 0.824 101 E CB 0.025 29.766 29.700 0.068 0.000 0.756 101 E HN 0.563 nan 8.360 nan 0.000 0.477 102 T N -0.533 114.044 114.554 0.039 0.000 2.978 102 T HA -0.044 4.301 4.350 -0.009 0.000 0.262 102 T C 1.899 176.602 174.700 0.005 0.000 1.063 102 T CA 0.186 62.299 62.100 0.022 0.000 1.140 102 T CB -0.177 68.703 68.868 0.019 0.000 0.886 102 T HN 0.043 nan 8.240 nan 0.000 0.470 103 L N 0.699 121.913 121.223 -0.015 0.000 2.079 103 L HA 0.158 4.492 4.340 -0.009 0.000 0.210 103 L C 2.196 179.026 176.870 -0.066 0.000 1.081 103 L CA 1.378 56.157 54.840 -0.102 0.000 0.752 103 L CB -0.997 40.878 42.059 -0.307 0.000 0.896 103 L HN 0.292 nan 8.230 nan 0.000 0.433 104 L N -0.356 120.854 121.223 -0.022 0.000 2.093 104 L HA 0.063 4.397 4.340 -0.009 0.000 0.208 104 L C 2.326 179.231 176.870 0.058 0.000 1.085 104 L CA 1.888 56.745 54.840 0.028 0.000 0.755 104 L CB -1.297 40.799 42.059 0.061 0.000 0.904 104 L HN 0.294 nan 8.230 nan 0.000 0.435 105 G N -1.123 107.706 108.800 0.049 0.000 2.422 105 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.218 105 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.218 105 G C 1.594 176.562 174.900 0.113 0.000 1.146 105 G CA 0.758 45.898 45.100 0.066 0.000 0.769 105 G HN 0.599 nan 8.290 nan 0.000 0.547 106 A N 0.330 123.204 122.820 0.089 0.000 1.858 106 A HA 0.053 4.368 4.320 -0.009 0.000 0.216 106 A C 2.619 180.373 177.584 0.282 0.000 1.190 106 A CA 1.989 54.112 52.037 0.144 0.000 0.617 106 A CB -0.748 18.276 19.000 0.040 0.000 0.827 106 A HN 0.289 nan 8.150 nan 0.000 0.443 107 V N 1.074 121.126 119.914 0.230 0.000 2.332 107 V HA -0.289 3.826 4.120 -0.009 0.000 0.248 107 V C 2.335 178.617 176.094 0.313 0.000 1.055 107 V CA 2.106 64.609 62.300 0.337 0.000 1.038 107 V CB -1.154 30.815 31.823 0.242 0.000 0.651 107 V HN 0.529 nan 8.190 nan 0.000 0.450 108 N N -0.101 118.725 118.700 0.209 0.000 2.061 108 N HA -0.206 4.528 4.740 -0.009 0.000 0.193 108 N C 1.729 177.351 175.510 0.188 0.000 1.030 108 N CA 1.851 54.992 53.050 0.152 0.000 0.856 108 N CB -0.532 38.020 38.487 0.108 0.000 1.023 108 N HN 0.507 nan 8.380 nan 0.000 0.424 109 F N 1.166 121.183 119.950 0.112 0.000 2.069 109 F HA -0.206 4.316 4.527 -0.009 0.000 0.298 109 F C 2.274 178.160 175.800 0.144 0.000 1.113 109 F CA 1.159 59.224 58.000 0.109 0.000 1.214 109 F CB -0.810 38.259 39.000 0.115 0.000 0.978 109 F HN -0.014 nan 8.300 nan 0.000 0.474 110 F N 0.456 120.464 119.950 0.095 0.000 2.043 110 F HA -0.244 4.277 4.527 -0.009 0.000 0.297 110 F C 2.199 177.923 175.800 -0.126 0.000 1.121 110 F CA 2.211 60.202 58.000 -0.014 0.000 1.199 110 F CB -1.089 37.984 39.000 0.122 0.000 0.968 110 F HN -0.148 nan 8.300 nan 0.000 0.478 111 V N -0.347 119.511 119.914 -0.093 0.000 2.255 111 V HA -0.344 3.770 4.120 -0.009 0.000 0.247 111 V C 2.684 178.624 176.094 -0.256 0.000 1.051 111 V CA 2.129 64.287 62.300 -0.237 0.000 1.018 111 V CB -1.370 30.420 31.823 -0.056 0.000 0.641 111 V HN 0.549 nan 8.190 nan 0.000 0.445 112 S N -0.339 115.251 115.700 -0.182 0.000 2.359 112 S HA -0.262 4.202 4.470 -0.009 0.000 0.222 112 S C 2.233 176.663 174.600 -0.284 0.000 1.038 112 S CA 2.313 60.396 58.200 -0.195 0.000 1.051 112 S CB -0.445 62.663 63.200 -0.153 0.000 0.944 112 S HN 0.664 nan 8.310 nan 0.000 0.433 113 S N 1.709 117.143 115.700 -0.443 0.000 2.392 113 S HA -0.142 4.322 4.470 -0.009 0.000 0.225 113 S C 1.809 176.231 174.600 -0.298 0.000 1.041 113 S CA 1.896 59.840 58.200 -0.427 0.000 1.100 113 S CB -0.839 62.046 63.200 -0.525 0.000 1.029 113 S HN 0.581 nan 8.310 nan 0.000 0.424 114 I N 2.394 122.743 120.570 -0.368 0.000 2.300 114 I HA -0.267 3.898 4.170 -0.009 0.000 0.252 114 I C 2.493 178.498 176.117 -0.186 0.000 1.119 114 I CA 1.047 62.170 61.300 -0.294 0.000 1.384 114 I CB -0.554 37.160 38.000 -0.477 0.000 1.062 114 I HN 0.390 nan 8.210 nan 0.000 0.426 115 N N 0.624 119.209 118.700 -0.193 0.000 2.166 115 N HA -0.157 4.577 4.740 -0.009 0.000 0.186 115 N C 1.735 177.189 175.510 -0.094 0.000 1.019 115 N CA 1.901 54.876 53.050 -0.125 0.000 0.856 115 N CB 0.031 38.447 38.487 -0.118 0.000 0.993 115 N HN 0.279 nan 8.380 nan 0.000 0.426 116 T N 1.543 116.033 114.554 -0.107 0.000 2.821 116 T HA -0.109 4.235 4.350 -0.009 0.000 0.267 116 T C 1.878 176.544 174.700 -0.058 0.000 1.046 116 T CA 0.659 62.714 62.100 -0.075 0.000 1.139 116 T CB -0.183 68.638 68.868 -0.079 0.000 0.871 116 T HN 0.172 nan 8.240 nan 0.000 0.454 117 L N 1.009 122.189 121.223 -0.070 0.000 2.141 117 L HA 0.012 4.347 4.340 -0.009 0.000 0.209 117 L C 2.194 179.033 176.870 -0.052 0.000 1.094 117 L CA 1.439 56.246 54.840 -0.055 0.000 0.763 117 L CB -0.326 41.701 42.059 -0.053 0.000 0.908 117 L HN 0.061 nan 8.230 nan 0.000 0.437 118 V N -1.724 118.162 119.914 -0.045 0.000 2.374 118 V HA -0.139 3.975 4.120 -0.009 0.000 0.241 118 V C 2.378 178.452 176.094 -0.034 0.000 1.034 118 V CA 1.824 64.102 62.300 -0.037 0.000 1.037 118 V CB -0.558 31.258 31.823 -0.012 0.000 0.682 118 V HN 0.410 nan 8.190 nan 0.000 0.463 119 T N -0.639 113.894 114.554 -0.035 0.000 2.881 119 T HA -0.132 4.212 4.350 -0.009 0.000 0.270 119 T C 1.783 176.470 174.700 -0.022 0.000 1.068 119 T CA 1.560 63.643 62.100 -0.029 0.000 1.131 119 T CB 0.008 68.855 68.868 -0.034 0.000 0.871 119 T HN 0.414 nan 8.240 nan 0.000 0.479 120 K N -0.728 119.660 120.400 -0.020 0.000 2.401 120 K HA 0.148 4.462 4.320 -0.009 0.000 0.230 120 K C 2.524 179.127 176.600 0.004 0.000 1.183 120 K CA 0.503 56.785 56.287 -0.009 0.000 0.798 120 K CB -0.231 32.266 32.500 -0.006 0.000 1.455 120 K HN -0.005 nan 8.250 nan 0.000 0.430 121 T N 2.581 117.145 114.554 0.016 0.000 2.580 121 T HA -0.241 4.104 4.350 -0.009 0.000 0.265 121 T C 1.904 176.619 174.700 0.025 0.000 1.063 121 T CA 1.823 63.955 62.100 0.052 0.000 1.170 121 T CB -0.241 68.661 68.868 0.056 0.000 0.863 121 T HN 0.154 nan 8.240 nan 0.000 0.418 122 M N 0.489 120.076 119.600 -0.021 0.000 2.108 122 M HA -0.161 4.313 4.480 -0.009 0.000 0.261 122 M C 2.397 178.682 176.300 -0.026 0.000 1.066 122 M CA 1.708 56.980 55.300 -0.047 0.000 1.107 122 M CB -0.118 32.426 32.600 -0.093 0.000 1.356 122 M HN 0.135 nan 8.290 nan 0.000 0.406 123 E N 0.516 120.705 120.200 -0.019 0.000 2.072 123 E HA -0.238 4.107 4.350 -0.009 0.000 0.191 123 E C 1.437 178.034 176.600 -0.005 0.000 0.985 123 E CA 1.960 58.353 56.400 -0.012 0.000 0.801 123 E CB -0.295 29.398 29.700 -0.012 0.000 0.750 123 E HN 0.558 nan 8.360 nan 0.000 0.452 124 D N -0.900 119.499 120.400 -0.001 0.000 2.092 124 D HA -0.172 4.462 4.640 -0.009 0.000 0.193 124 D C 1.684 177.983 176.300 -0.001 0.000 0.994 124 D CA 2.471 56.469 54.000 -0.003 0.000 0.828 124 D CB -0.568 40.231 40.800 -0.002 0.000 0.963 124 D HN 0.227 nan 8.370 nan 0.000 0.450 125 T N 0.662 115.221 114.554 0.009 0.000 2.624 125 T HA -0.206 4.139 4.350 -0.009 0.000 0.268 125 T C 2.131 176.835 174.700 0.006 0.000 1.041 125 T CA 1.695 63.800 62.100 0.009 0.000 1.159 125 T CB -0.605 68.271 68.868 0.014 0.000 0.863 125 T HN 0.192 nan 8.240 nan 0.000 0.434 126 L N 0.264 121.489 121.223 0.004 0.000 2.042 126 L HA -0.148 4.186 4.340 -0.009 0.000 0.210 126 L C 2.816 179.697 176.870 0.019 0.000 1.076 126 L CA 1.011 55.859 54.840 0.012 0.000 0.749 126 L CB -0.714 41.348 42.059 0.005 0.000 0.893 126 L HN 0.257 nan 8.230 nan 0.000 0.432 127 M N -0.717 118.890 119.600 0.011 0.000 2.106 127 M HA -0.201 4.273 4.480 -0.009 0.000 0.259 127 M C 2.306 178.620 176.300 0.022 0.000 1.068 127 M CA 2.035 57.342 55.300 0.012 0.000 1.100 127 M CB -1.801 30.800 32.600 0.002 0.000 1.351 127 M HN 0.255 nan 8.290 nan 0.000 0.404 128 T N 0.876 115.441 114.554 0.019 0.000 2.812 128 T HA -0.032 4.312 4.350 -0.009 0.000 0.264 128 T C 2.143 176.891 174.700 0.079 0.000 1.042 128 T CA 1.185 63.303 62.100 0.030 0.000 1.140 128 T CB -0.336 68.531 68.868 -0.002 0.000 0.870 128 T HN 0.153 nan 8.240 nan 0.000 0.445 129 V N 1.645 121.604 119.914 0.076 0.000 2.287 129 V HA -0.236 3.878 4.120 -0.009 0.000 0.248 129 V C 2.490 178.680 176.094 0.159 0.000 1.053 129 V CA 1.677 64.061 62.300 0.140 0.000 1.027 129 V CB -0.545 31.334 31.823 0.094 0.000 0.646 129 V HN 0.448 nan 8.190 nan 0.000 0.447 130 K N -0.398 120.054 120.400 0.087 0.000 2.032 130 K HA -0.246 4.069 4.320 -0.009 0.000 0.209 130 K C 2.353 178.986 176.600 0.055 0.000 1.048 130 K CA 1.913 58.235 56.287 0.058 0.000 0.927 130 K CB -0.248 32.273 32.500 0.035 0.000 0.712 130 K HN 0.574 nan 8.250 nan 0.000 0.441 131 Q N -0.484 119.356 119.800 0.068 0.000 2.061 131 Q HA -0.234 4.100 4.340 -0.009 0.000 0.204 131 Q C 2.055 178.109 176.000 0.089 0.000 0.984 131 Q CA 1.872 57.713 55.803 0.063 0.000 0.846 131 Q CB -0.371 28.402 28.738 0.059 0.000 0.902 131 Q HN 0.392 nan 8.270 nan 0.000 0.421 132 Y N 2.047 122.361 120.300 0.023 0.000 2.165 132 Y HA -0.252 4.292 4.550 -0.009 0.000 0.286 132 Y C 1.730 177.680 175.900 0.082 0.000 1.155 132 Y CA 1.894 60.020 58.100 0.043 0.000 1.164 132 Y CB -0.166 38.304 38.460 0.017 0.000 0.978 132 Y HN 0.109 nan 8.280 nan 0.000 0.513 133 E N 0.372 120.422 120.200 -0.249 0.000 2.058 133 E HA -0.221 4.123 4.350 -0.009 0.000 0.194 133 E C 2.447 178.917 176.600 -0.217 0.000 0.997 133 E CA 1.065 57.270 56.400 -0.325 0.000 0.801 133 E CB -0.440 29.201 29.700 -0.098 0.000 0.746 133 E HN 0.582 nan 8.360 nan 0.000 0.450 134 A N 1.995 124.755 122.820 -0.100 0.000 1.841 134 A HA -0.213 4.102 4.320 -0.009 0.000 0.216 134 A C 2.515 180.064 177.584 -0.060 0.000 1.199 134 A CA 2.158 54.163 52.037 -0.055 0.000 0.621 134 A CB -1.168 17.825 19.000 -0.011 0.000 0.835 134 A HN 0.306 nan 8.150 nan 0.000 0.445 135 A N -0.312 122.494 122.820 -0.023 0.000 1.894 135 A HA -0.338 3.976 4.320 -0.009 0.000 0.220 135 A C 2.269 179.843 177.584 -0.016 0.000 1.237 135 A CA 2.757 54.813 52.037 0.031 0.000 0.660 135 A CB -0.741 18.331 19.000 0.120 0.000 0.835 135 A HN 0.621 nan 8.150 nan 0.000 0.461 136 R N -1.229 119.221 120.500 -0.083 0.000 2.103 136 R HA -0.163 4.171 4.340 -0.009 0.000 0.242 136 R C 1.999 178.180 176.300 -0.198 0.000 1.142 136 R CA 1.773 57.724 56.100 -0.248 0.000 0.960 136 R CB -0.396 29.721 30.300 -0.304 0.000 0.858 136 R HN 0.415 nan 8.270 nan 0.000 0.439 137 L N 1.296 122.433 121.223 -0.144 0.000 1.994 137 L HA -0.136 4.198 4.340 -0.009 0.000 0.208 137 L C 2.097 178.915 176.870 -0.088 0.000 1.071 137 L CA 1.875 56.655 54.840 -0.100 0.000 0.745 137 L CB -0.647 41.370 42.059 -0.069 0.000 0.892 137 L HN 0.241 nan 8.230 nan 0.000 0.431 138 E N -1.794 118.346 120.200 -0.101 0.000 2.070 138 E HA -0.319 4.026 4.350 -0.009 0.000 0.197 138 E C 2.127 178.521 176.600 -0.343 0.000 1.004 138 E CA 1.845 58.131 56.400 -0.190 0.000 0.805 138 E CB -0.404 29.119 29.700 -0.295 0.000 0.744 138 E HN 0.476 nan 8.360 nan 0.000 0.451 139 Y N 2.317 122.354 120.300 -0.438 0.000 2.089 139 Y HA -0.248 4.296 4.550 -0.009 0.000 0.282 139 Y C 1.949 177.736 175.900 -0.190 0.000 1.139 139 Y CA 1.872 59.737 58.100 -0.393 0.000 1.123 139 Y CB -0.366 37.840 38.460 -0.423 0.000 0.980 139 Y HN -0.057 nan 8.280 nan 0.000 0.493 140 D N 0.104 120.323 120.400 -0.302 0.000 2.190 140 D HA -0.225 4.409 4.640 -0.009 0.000 0.200 140 D C 2.190 178.381 176.300 -0.182 0.000 0.992 140 D CA 1.410 55.237 54.000 -0.287 0.000 0.854 140 D CB -0.499 40.205 40.800 -0.160 0.000 0.936 140 D HN 0.513 nan 8.370 nan 0.000 0.462 141 A N 0.290 123.062 122.820 -0.080 0.000 1.835 141 A HA -0.207 4.107 4.320 -0.009 0.000 0.215 141 A C 2.045 179.657 177.584 0.047 0.000 1.199 141 A CA 1.178 53.223 52.037 0.013 0.000 0.615 141 A CB -1.159 17.906 19.000 0.108 0.000 0.838 141 A HN 0.189 nan 8.150 nan 0.000 0.444 142 Y N -0.190 119.998 120.300 -0.187 0.000 2.224 142 Y HA -0.163 4.382 4.550 -0.009 0.000 0.289 142 Y C 2.471 178.307 175.900 -0.107 0.000 1.146 142 Y CA 1.295 59.333 58.100 -0.104 0.000 1.182 142 Y CB -0.659 37.778 38.460 -0.039 0.000 0.983 142 Y HN 0.367 nan 8.280 nan 0.000 0.524 143 R N -0.409 120.084 120.500 -0.012 0.000 2.127 143 R HA -0.150 4.185 4.340 -0.009 0.000 0.238 143 R C 1.697 177.920 176.300 -0.129 0.000 1.134 143 R CA 1.896 57.936 56.100 -0.100 0.000 0.975 143 R CB -0.211 29.911 30.300 -0.296 0.000 0.865 143 R HN 0.259 nan 8.270 nan 0.000 0.447 144 T N 0.314 114.802 114.554 -0.109 0.000 2.866 144 T HA -0.030 4.315 4.350 -0.009 0.000 0.250 144 T C 0.790 175.428 174.700 -0.102 0.000 1.033 144 T CA 1.148 63.190 62.100 -0.098 0.000 1.145 144 T CB -0.169 68.649 68.868 -0.084 0.000 0.866 144 T HN 0.274 nan 8.240 nan 0.000 0.434 145 D N 0.849 121.183 120.400 -0.110 0.000 2.393 145 D HA -0.026 4.609 4.640 -0.009 0.000 0.220 145 D C 1.271 177.496 176.300 -0.125 0.000 0.974 145 D CA 0.592 54.512 54.000 -0.133 0.000 0.931 145 D CB -0.051 40.623 40.800 -0.209 0.000 0.889 145 D HN 0.215 nan 8.370 nan 0.000 0.512 146 L N -0.236 120.910 121.223 -0.129 0.000 2.526 146 L HA 0.113 4.448 4.340 -0.009 0.000 0.210 146 L C 1.835 178.618 176.870 -0.145 0.000 1.048 146 L CA 0.443 55.195 54.840 -0.148 0.000 0.852 146 L CB -0.211 41.718 42.059 -0.216 0.000 1.128 146 L HN -0.237 nan 8.230 nan 0.000 0.482 147 E N 1.040 121.152 120.200 -0.147 0.000 2.448 147 E HA -0.142 4.203 4.350 -0.009 0.000 0.203 147 E C 0.432 176.980 176.600 -0.087 0.000 1.046 147 E CA 0.470 56.800 56.400 -0.117 0.000 0.871 147 E CB -0.239 29.402 29.700 -0.099 0.000 0.790 147 E HN 0.561 nan 8.360 nan 0.000 0.545 165 A N 1.925 124.805 122.820 0.100 0.000 1.863 165 A HA -0.299 4.015 4.320 -0.009 0.000 0.218 165 A C 1.940 179.640 177.584 0.193 0.000 1.233 165 A CA 2.806 54.922 52.037 0.131 0.000 0.655 165 A CB -1.072 17.956 19.000 0.045 0.000 0.839 165 A HN 0.439 nan 8.150 nan 0.000 0.454 166 Q N -0.529 119.352 119.800 0.135 0.000 2.084 166 Q HA -0.036 4.299 4.340 -0.009 0.000 0.202 166 Q C 2.038 178.174 176.000 0.227 0.000 0.978 166 Q CA 2.415 58.331 55.803 0.187 0.000 0.844 166 Q CB -0.710 28.092 28.738 0.108 0.000 0.898 166 Q HN 0.606 nan 8.270 nan 0.000 0.426 167 A N -1.139 121.770 122.820 0.149 0.000 1.969 167 A HA -0.111 4.204 4.320 -0.009 0.000 0.218 167 A C 2.162 179.813 177.584 0.112 0.000 1.169 167 A CA 1.814 53.917 52.037 0.111 0.000 0.635 167 A CB -0.607 18.436 19.000 0.072 0.000 0.810 167 A HN 0.461 nan 8.150 nan 0.000 0.445 168 T N -1.246 113.404 114.554 0.159 0.000 3.054 168 T HA 0.049 4.393 4.350 -0.009 0.000 0.259 168 T C 1.463 176.312 174.700 0.247 0.000 1.092 168 T CA 0.833 63.017 62.100 0.140 0.000 1.121 168 T CB -0.257 68.741 68.868 0.215 0.000 0.912 168 T HN 0.456 nan 8.240 nan 0.000 0.489 169 F N 2.501 122.570 119.950 0.199 0.000 2.060 169 F HA -0.071 4.450 4.527 -0.009 0.000 0.295 169 F C 2.479 178.420 175.800 0.234 0.000 1.120 169 F CA 1.405 59.561 58.000 0.259 0.000 1.205 169 F CB -0.569 38.546 39.000 0.191 0.000 0.986 169 F HN -0.046 nan 8.300 nan 0.000 0.470 170 Q N 0.750 120.586 119.800 0.060 0.000 2.096 170 Q HA -0.130 4.205 4.340 -0.009 0.000 0.204 170 Q C 2.286 178.227 176.000 -0.098 0.000 0.982 170 Q CA 2.098 57.849 55.803 -0.088 0.000 0.850 170 Q CB -0.935 27.824 28.738 0.034 0.000 0.901 170 Q HN 0.515 nan 8.270 nan 0.000 0.422 171 A N 0.102 122.884 122.820 -0.063 0.000 1.873 171 A HA -0.282 4.033 4.320 -0.009 0.000 0.218 171 A C 1.991 179.486 177.584 -0.150 0.000 1.193 171 A CA 1.939 53.903 52.037 -0.122 0.000 0.629 171 A CB -1.110 17.787 19.000 -0.171 0.000 0.826 171 A HN 0.531 nan 8.150 nan 0.000 0.447 172 H N -0.773 118.238 119.070 -0.099 0.000 2.265 172 H HA -0.160 4.391 4.556 -0.009 0.000 0.295 172 H C 2.242 177.447 175.328 -0.205 0.000 1.084 172 H CA 2.016 57.995 56.048 -0.115 0.000 1.261 172 H CB -0.469 29.252 29.762 -0.069 0.000 1.360 172 H HN 0.584 nan 8.280 nan 0.000 0.487 173 R N 0.809 121.181 120.500 -0.213 0.000 2.154 173 R HA -0.170 4.165 4.340 -0.009 0.000 0.248 173 R C 1.535 177.661 176.300 -0.292 0.000 1.155 173 R CA 2.022 57.777 56.100 -0.575 0.000 0.979 173 R CB -0.021 29.982 30.300 -0.496 0.000 0.869 173 R HN 0.236 nan 8.270 nan 0.000 0.452 174 D N -0.107 120.186 120.400 -0.177 0.000 2.097 174 D HA -0.132 4.502 4.640 -0.009 0.000 0.197 174 D C 1.687 177.927 176.300 -0.099 0.000 0.984 174 D CA 1.264 55.189 54.000 -0.125 0.000 0.826 174 D CB -0.042 40.700 40.800 -0.098 0.000 0.973 174 D HN 0.233 nan 8.370 nan 0.000 0.460 175 K N -0.562 119.798 120.400 -0.067 0.000 1.978 175 K HA -0.232 4.083 4.320 -0.009 0.000 0.214 175 K C 2.255 178.854 176.600 -0.002 0.000 1.049 175 K CA 1.110 57.381 56.287 -0.026 0.000 0.939 175 K CB -0.460 32.046 32.500 0.009 0.000 0.721 175 K HN 0.077 nan 8.250 nan 0.000 0.441 176 Y N 2.022 122.248 120.300 -0.122 0.000 2.002 176 Y HA -0.316 4.228 4.550 -0.009 0.000 0.268 176 Y C 1.852 177.714 175.900 -0.063 0.000 1.177 176 Y CA 2.412 60.447 58.100 -0.108 0.000 1.111 176 Y CB -0.525 37.758 38.460 -0.295 0.000 0.952 176 Y HN 0.270 nan 8.280 nan 0.000 0.491 177 E N 0.034 119.955 120.200 -0.465 0.000 2.209 177 E HA -0.236 4.108 4.350 -0.009 0.000 0.196 177 E C 2.251 178.669 176.600 -0.302 0.000 0.993 177 E CA 1.124 57.228 56.400 -0.493 0.000 0.819 177 E CB -0.160 29.367 29.700 -0.289 0.000 0.745 177 E HN 0.488 nan 8.360 nan 0.000 0.477 178 K N 1.060 121.342 120.400 -0.196 0.000 1.973 178 K HA -0.139 4.175 4.320 -0.009 0.000 0.210 178 K C 2.242 178.759 176.600 -0.139 0.000 1.045 178 K CA 0.858 57.063 56.287 -0.138 0.000 0.937 178 K CB -0.196 32.249 32.500 -0.092 0.000 0.721 178 K HN 0.089 nan 8.250 nan 0.000 0.438 179 L N 0.829 121.996 121.223 -0.092 0.000 2.043 179 L HA -0.233 4.102 4.340 -0.009 0.000 0.212 179 L C 2.893 179.653 176.870 -0.183 0.000 1.075 179 L CA 1.489 56.299 54.840 -0.050 0.000 0.752 179 L CB -0.463 41.666 42.059 0.116 0.000 0.891 179 L HN 0.329 nan 8.230 nan 0.000 0.432 180 R N -0.061 120.274 120.500 -0.275 0.000 2.117 180 R HA -0.185 4.150 4.340 -0.009 0.000 0.243 180 R C 2.154 178.221 176.300 -0.388 0.000 1.143 180 R CA 1.607 57.398 56.100 -0.516 0.000 0.968 180 R CB -0.410 29.573 30.300 -0.528 0.000 0.863 180 R HN 0.461 nan 8.270 nan 0.000 0.444 181 G N -0.312 108.328 108.800 -0.268 0.000 2.408 181 G HA2 -0.194 3.760 3.960 -0.009 0.000 0.215 181 G HA3 -0.194 3.760 3.960 -0.009 0.000 0.215 181 G C 0.667 175.464 174.900 -0.172 0.000 1.156 181 G CA 0.738 45.721 45.100 -0.195 0.000 0.793 181 G HN 0.307 nan 8.290 nan 0.000 0.535 182 D N 0.527 120.827 120.400 -0.167 0.000 2.088 182 D HA -0.114 4.521 4.640 -0.009 0.000 0.191 182 D C 2.752 178.964 176.300 -0.146 0.000 0.992 182 D CA 1.049 54.969 54.000 -0.132 0.000 0.831 182 D CB -0.669 40.069 40.800 -0.104 0.000 0.973 182 D HN 0.094 nan 8.370 nan 0.000 0.447 183 V N 1.318 121.107 119.914 -0.209 0.000 2.233 183 V HA -0.367 3.747 4.120 -0.009 0.000 0.252 183 V C 2.467 178.460 176.094 -0.169 0.000 1.063 183 V CA 2.316 64.485 62.300 -0.220 0.000 1.032 183 V CB -1.076 30.484 31.823 -0.438 0.000 0.645 183 V HN 0.301 nan 8.190 nan 0.000 0.446 184 A N -0.434 122.268 122.820 -0.196 0.000 1.915 184 A HA -0.283 4.032 4.320 -0.009 0.000 0.220 184 A C 2.149 179.687 177.584 -0.076 0.000 1.198 184 A CA 2.613 54.571 52.037 -0.130 0.000 0.647 184 A CB -0.668 18.253 19.000 -0.131 0.000 0.825 184 A HN 0.569 nan 8.150 nan 0.000 0.456 185 I N -0.704 119.821 120.570 -0.075 0.000 2.113 185 I HA -0.269 3.895 4.170 -0.009 0.000 0.238 185 I C 2.510 178.634 176.117 0.012 0.000 1.070 185 I CA 1.579 62.858 61.300 -0.035 0.000 1.332 185 I CB -0.379 37.585 38.000 -0.059 0.000 1.044 185 I HN 0.267 nan 8.210 nan 0.000 0.402 186 K N 0.941 121.333 120.400 -0.013 0.000 2.020 186 K HA -0.179 4.135 4.320 -0.009 0.000 0.212 186 K C 2.112 178.758 176.600 0.077 0.000 1.050 186 K CA 1.469 57.779 56.287 0.039 0.000 0.929 186 K CB -0.762 31.734 32.500 -0.007 0.000 0.714 186 K HN 0.351 nan 8.250 nan 0.000 0.443 187 L N 1.102 122.330 121.223 0.009 0.000 2.129 187 L HA -0.217 4.117 4.340 -0.009 0.000 0.212 187 L C 2.747 179.619 176.870 0.002 0.000 1.087 187 L CA 1.396 56.232 54.840 -0.006 0.000 0.757 187 L CB -0.455 41.582 42.059 -0.037 0.000 0.896 187 L HN 0.288 nan 8.230 nan 0.000 0.434 188 K N 0.027 120.439 120.400 0.021 0.000 2.021 188 K HA -0.184 4.131 4.320 -0.009 0.000 0.205 188 K C 2.235 178.857 176.600 0.036 0.000 1.047 188 K CA 1.127 57.424 56.287 0.017 0.000 0.943 188 K CB -0.169 32.344 32.500 0.021 0.000 0.725 188 K HN 0.056 nan 8.250 nan 0.000 0.439 189 F N 1.952 121.873 119.950 -0.048 0.000 2.095 189 F HA -0.254 4.267 4.527 -0.009 0.000 0.298 189 F C 1.926 177.699 175.800 -0.045 0.000 1.104 189 F CA 1.388 59.363 58.000 -0.042 0.000 1.232 189 F CB -0.476 38.498 39.000 -0.043 0.000 0.987 189 F HN 0.084 nan 8.300 nan 0.000 0.475 190 L N 0.914 122.150 121.223 0.021 0.000 2.042 190 L HA -0.213 4.121 4.340 -0.009 0.000 0.210 190 L C 2.336 179.093 176.870 -0.188 0.000 1.076 190 L CA 2.350 57.130 54.840 -0.099 0.000 0.749 190 L CB -1.208 40.852 42.059 0.000 0.000 0.893 190 L HN 0.420 nan 8.230 nan 0.000 0.432 191 E N -0.627 119.493 120.200 -0.133 0.000 2.077 191 E HA -0.243 4.101 4.350 -0.009 0.000 0.193 191 E C 1.967 178.477 176.600 -0.151 0.000 0.989 191 E CA 1.511 57.837 56.400 -0.122 0.000 0.800 191 E CB -0.079 29.574 29.700 -0.078 0.000 0.746 191 E HN 0.684 nan 8.360 nan 0.000 0.452 192 E N 0.188 120.272 120.200 -0.192 0.000 2.077 192 E HA -0.204 4.141 4.350 -0.009 0.000 0.193 192 E C 1.993 178.440 176.600 -0.255 0.000 0.989 192 E CA 1.179 57.459 56.400 -0.199 0.000 0.800 192 E CB -0.200 29.384 29.700 -0.194 0.000 0.746 192 E HN 0.187 nan 8.360 nan 0.000 0.452 193 N N 1.437 119.880 118.700 -0.429 0.000 2.188 193 N HA -0.185 4.550 4.740 -0.009 0.000 0.184 193 N C 1.671 177.062 175.510 -0.199 0.000 1.018 193 N CA 1.180 53.998 53.050 -0.386 0.000 0.858 193 N CB 0.026 38.150 38.487 -0.604 0.000 0.989 193 N HN -0.031 nan 8.380 nan 0.000 0.426 194 K N 0.010 120.300 120.400 -0.183 0.000 2.113 194 K HA -0.124 4.190 4.320 -0.009 0.000 0.208 194 K C 1.754 178.335 176.600 -0.031 0.000 1.047 194 K CA 1.335 57.557 56.287 -0.108 0.000 0.928 194 K CB -0.131 32.284 32.500 -0.142 0.000 0.716 194 K HN 0.302 nan 8.250 nan 0.000 0.446 195 I N 0.276 120.820 120.570 -0.044 0.000 2.333 195 I HA -0.201 3.964 4.170 -0.009 0.000 0.246 195 I C 2.461 178.599 176.117 0.035 0.000 1.106 195 I CA 0.806 62.111 61.300 0.008 0.000 1.411 195 I CB -0.160 37.828 38.000 -0.020 0.000 1.082 195 I HN 0.138 nan 8.210 nan 0.000 0.420 196 K N 0.918 121.311 120.400 -0.012 0.000 2.097 196 K HA -0.151 4.164 4.320 -0.009 0.000 0.206 196 K C 2.001 178.640 176.600 0.066 0.000 1.049 196 K CA 1.311 57.609 56.287 0.018 0.000 0.933 196 K CB 0.133 32.616 32.500 -0.028 0.000 0.717 196 K HN 0.109 nan 8.250 nan 0.000 0.442 197 V N 0.869 120.804 119.914 0.034 0.000 2.302 197 V HA -0.222 3.892 4.120 -0.009 0.000 0.243 197 V C 2.393 178.537 176.094 0.084 0.000 1.036 197 V CA 1.297 63.623 62.300 0.043 0.000 1.020 197 V CB -0.298 31.524 31.823 -0.003 0.000 0.657 197 V HN 0.343 nan 8.190 nan 0.000 0.453 198 M N -0.189 119.471 119.600 0.100 0.000 2.132 198 M HA -0.143 4.331 4.480 -0.009 0.000 0.263 198 M C 2.255 178.647 176.300 0.152 0.000 1.065 198 M CA 1.996 57.374 55.300 0.131 0.000 1.122 198 M CB -1.659 31.033 32.600 0.153 0.000 1.365 198 M HN 0.564 nan 8.290 nan 0.000 0.411 199 H N 0.671 119.788 119.070 0.078 0.000 2.353 199 H HA -0.171 4.379 4.556 -0.009 0.000 0.298 199 H C 2.191 177.581 175.328 0.103 0.000 1.103 199 H CA 2.563 58.657 56.048 0.077 0.000 1.293 199 H CB 0.028 29.820 29.762 0.051 0.000 1.372 199 H HN 0.349 nan 8.280 nan 0.000 0.501 200 K N -0.572 119.873 120.400 0.074 0.000 2.007 200 K HA -0.159 4.156 4.320 -0.009 0.000 0.206 200 K C 2.246 178.915 176.600 0.115 0.000 1.047 200 K CA 1.259 57.583 56.287 0.061 0.000 0.937 200 K CB 0.082 32.671 32.500 0.149 0.000 0.718 200 K HN 0.255 nan 8.250 nan 0.000 0.438 201 Q N 0.929 120.837 119.800 0.180 0.000 2.002 201 Q HA -0.183 4.152 4.340 -0.009 0.000 0.204 201 Q C 2.220 178.446 176.000 0.377 0.000 0.988 201 Q CA 1.255 57.247 55.803 0.316 0.000 0.843 201 Q CB -0.699 28.191 28.738 0.254 0.000 0.908 201 Q HN 0.228 nan 8.270 nan 0.000 0.420 202 L N 0.131 121.531 121.223 0.295 0.000 1.997 202 L HA -0.227 4.107 4.340 -0.009 0.000 0.216 202 L C 2.382 179.358 176.870 0.176 0.000 1.074 202 L CA 1.500 56.474 54.840 0.223 0.000 0.763 202 L CB -1.253 40.884 42.059 0.131 0.000 0.890 202 L HN 0.208 nan 8.230 nan 0.000 0.434 203 L N -1.427 119.831 121.223 0.059 0.000 1.989 203 L HA -0.250 4.085 4.340 -0.009 0.000 0.211 203 L C 2.448 179.381 176.870 0.104 0.000 1.071 203 L CA 1.643 56.505 54.840 0.036 0.000 0.749 203 L CB -0.690 41.289 42.059 -0.133 0.000 0.890 203 L HN 0.190 nan 8.230 nan 0.000 0.431 204 L N -2.128 119.168 121.223 0.123 0.000 1.990 204 L HA -0.307 4.028 4.340 -0.009 0.000 0.213 204 L C 2.479 179.415 176.870 0.110 0.000 1.072 204 L CA 1.560 56.479 54.840 0.132 0.000 0.755 204 L CB -0.702 41.490 42.059 0.221 0.000 0.889 204 L HN 0.246 nan 8.230 nan 0.000 0.432 205 F N 0.685 120.617 119.950 -0.030 0.000 2.043 205 F HA -0.364 4.158 4.527 -0.009 0.000 0.297 205 F C 2.691 178.411 175.800 -0.134 0.000 1.118 205 F CA 2.399 60.266 58.000 -0.222 0.000 1.202 205 F CB -0.627 37.954 39.000 -0.697 0.000 0.965 205 F HN 0.163 nan 8.300 nan 0.000 0.482 206 H N 0.202 119.156 119.070 -0.194 0.000 2.421 206 H HA -0.127 4.424 4.556 -0.009 0.000 0.298 206 H C 2.003 177.227 175.328 -0.172 0.000 1.087 206 H CA 2.196 58.113 56.048 -0.219 0.000 1.330 206 H CB -0.467 29.270 29.762 -0.041 0.000 1.388 206 H HN 0.293 nan 8.280 nan 0.000 0.526 207 N N 0.147 118.730 118.700 -0.195 0.000 2.216 207 N HA -0.085 4.650 4.740 -0.009 0.000 0.183 207 N C 2.048 177.436 175.510 -0.203 0.000 1.017 207 N CA 1.061 53.997 53.050 -0.190 0.000 0.861 207 N CB -0.426 38.029 38.487 -0.054 0.000 0.986 207 N HN 0.498 nan 8.380 nan 0.000 0.428 208 A N 1.204 123.900 122.820 -0.207 0.000 1.908 208 A HA -0.105 4.210 4.320 -0.009 0.000 0.218 208 A C 2.545 180.006 177.584 -0.205 0.000 1.181 208 A CA 1.417 53.344 52.037 -0.184 0.000 0.627 208 A CB -0.814 18.070 19.000 -0.193 0.000 0.818 208 A HN 0.100 nan 8.150 nan 0.000 0.445 209 V N -0.325 119.382 119.914 -0.346 0.000 2.295 209 V HA -0.209 3.905 4.120 -0.009 0.000 0.246 209 V C 2.718 178.843 176.094 0.051 0.000 1.049 209 V CA 2.349 64.535 62.300 -0.191 0.000 1.024 209 V CB -0.872 30.769 31.823 -0.303 0.000 0.648 209 V HN 0.540 nan 8.190 nan 0.000 0.447 210 S N -0.052 115.560 115.700 -0.148 0.000 2.423 210 S HA -0.059 4.405 4.470 -0.009 0.000 0.231 210 S C 2.143 176.753 174.600 0.017 0.000 1.014 210 S CA 1.149 59.315 58.200 -0.057 0.000 0.965 210 S CB -0.322 62.740 63.200 -0.230 0.000 0.785 210 S HN 0.639 nan 8.310 nan 0.000 0.495 211 A N 0.509 123.314 122.820 -0.024 0.000 1.897 211 A HA -0.051 4.263 4.320 -0.009 0.000 0.215 211 A C 1.842 179.438 177.584 0.021 0.000 1.181 211 A CA 1.198 53.229 52.037 -0.010 0.000 0.620 211 A CB -0.852 18.130 19.000 -0.029 0.000 0.821 211 A HN 0.535 nan 8.150 nan 0.000 0.443 212 Y N -0.072 120.151 120.300 -0.128 0.000 2.006 212 Y HA -0.279 4.266 4.550 -0.008 0.000 0.266 212 Y C 2.025 177.775 175.900 -0.250 0.000 1.133 212 Y CA 2.183 60.139 58.100 -0.240 0.000 1.098 212 Y CB -0.949 37.268 38.460 -0.405 0.000 0.969 212 Y HN 0.280 nan 8.280 nan 0.000 0.482 213 F N 0.162 120.073 119.950 -0.065 0.000 2.120 213 F HA -0.255 4.266 4.527 -0.010 0.000 0.300 213 F C 2.644 178.352 175.800 -0.152 0.000 1.095 213 F CA 1.586 59.484 58.000 -0.169 0.000 1.249 213 F CB -1.225 37.752 39.000 -0.037 0.000 0.995 213 F HN 0.203 nan 8.300 nan 0.000 0.480 214 A N 0.299 123.164 122.820 0.075 0.000 1.898 214 A HA -0.035 4.280 4.320 -0.009 0.000 0.216 214 A C 2.541 180.099 177.584 -0.044 0.000 1.181 214 A CA 1.610 53.656 52.037 0.014 0.000 0.620 214 A CB -1.623 17.385 19.000 0.013 0.000 0.819 214 A HN 0.403 nan 8.150 nan 0.000 0.442 215 G N -0.393 108.361 108.800 -0.077 0.000 2.479 215 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.220 215 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.220 215 G C 1.358 176.180 174.900 -0.129 0.000 1.115 215 G CA 1.156 46.199 45.100 -0.094 0.000 0.757 215 G HN 0.734 nan 8.290 nan 0.000 0.560 216 N N -0.577 118.008 118.700 -0.192 0.000 2.278 216 N HA -0.048 4.687 4.740 -0.009 0.000 0.181 216 N C 2.203 177.648 175.510 -0.109 0.000 1.023 216 N CA 0.257 53.189 53.050 -0.196 0.000 0.862 216 N CB -0.092 38.195 38.487 -0.333 0.000 1.003 216 N HN 0.023 nan 8.380 nan 0.000 0.431 217 Q N 1.634 121.391 119.800 -0.072 0.000 2.156 217 Q HA -0.206 4.128 4.340 -0.009 0.000 0.211 217 Q C 1.670 177.644 176.000 -0.044 0.000 0.995 217 Q CA 1.629 57.407 55.803 -0.041 0.000 0.877 217 Q CB -0.189 28.538 28.738 -0.018 0.000 0.920 217 Q HN 0.405 nan 8.270 nan 0.000 0.416 218 K N 0.446 120.819 120.400 -0.045 0.000 1.965 218 K HA -0.174 4.140 4.320 -0.009 0.000 0.214 218 K C 2.213 178.788 176.600 -0.043 0.000 1.046 218 K CA 1.518 57.782 56.287 -0.039 0.000 0.944 218 K CB -0.275 32.203 32.500 -0.037 0.000 0.726 218 K HN 0.212 nan 8.250 nan 0.000 0.441 219 Q N 0.497 120.267 119.800 -0.049 0.000 2.297 219 Q HA -0.166 4.168 4.340 -0.009 0.000 0.208 219 Q C 1.998 177.970 176.000 -0.047 0.000 0.981 219 Q CA 0.875 56.650 55.803 -0.045 0.000 0.876 219 Q CB -0.078 28.631 28.738 -0.049 0.000 0.921 219 Q HN 0.149 nan 8.270 nan 0.000 0.446 220 L N 0.465 121.655 121.223 -0.055 0.000 2.068 220 L HA -0.117 4.218 4.340 -0.009 0.000 0.204 220 L C 2.067 178.901 176.870 -0.059 0.000 1.076 220 L CA 1.732 56.538 54.840 -0.056 0.000 0.753 220 L CB -0.262 41.763 42.059 -0.056 0.000 0.910 220 L HN 0.114 nan 8.230 nan 0.000 0.439 221 E N -1.132 119.037 120.200 -0.052 0.000 2.051 221 E HA -0.322 4.023 4.350 -0.009 0.000 0.192 221 E C 2.053 178.623 176.600 -0.050 0.000 0.991 221 E CA 1.303 57.672 56.400 -0.051 0.000 0.799 221 E CB -0.011 29.665 29.700 -0.040 0.000 0.748 221 E HN 0.515 nan 8.360 nan 0.000 0.449 222 Q N 0.346 120.121 119.800 -0.042 0.000 2.062 222 Q HA -0.210 4.125 4.340 -0.009 0.000 0.209 222 Q C 1.926 177.903 176.000 -0.039 0.000 0.996 222 Q CA 3.009 58.791 55.803 -0.035 0.000 0.859 222 Q CB -0.969 27.752 28.738 -0.029 0.000 0.920 222 Q HN 0.119 nan 8.270 nan 0.000 0.415 223 T N 1.005 115.533 114.554 -0.043 0.000 2.802 223 T HA -0.167 4.178 4.350 -0.009 0.000 0.269 223 T C 1.124 175.780 174.700 -0.074 0.000 1.062 223 T CA 1.114 63.186 62.100 -0.046 0.000 1.133 223 T CB -0.450 68.390 68.868 -0.046 0.000 0.852 223 T HN 0.313 nan 8.240 nan 0.000 0.485 224 L N 2.219 123.389 121.223 -0.088 0.000 3.097 224 L HA 0.058 4.392 4.340 -0.009 0.000 0.268 224 L C 0.778 177.606 176.870 -0.071 0.000 1.180 224 L CA 0.251 55.029 54.840 -0.104 0.000 0.996 224 L CB -1.296 40.708 42.059 -0.092 0.000 1.306 224 L HN 0.283 nan 8.230 nan 0.000 0.413 225 Q N 0.000 119.769 119.800 -0.052 0.000 2.315 225 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 225 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 225 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481