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 2c8e_1_E DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLN MLLPRHSTYH IDDMRLSSDG KQIIITATMM 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.498 174.700 -0.336 0.000 1.109 45 T CA 0.000 62.011 62.100 -0.147 0.000 1.349 45 T CB 0.000 68.799 68.868 -0.115 0.000 0.612 46 Y N 2.808 123.073 120.300 -0.058 0.000 2.341 46 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 46 Y C 0.371 176.192 175.900 -0.131 0.000 0.965 46 Y CA -0.921 57.132 58.100 -0.078 0.000 1.108 46 Y CB 1.914 40.336 38.460 -0.063 0.000 1.180 46 Y HN 0.611 nan 8.280 nan 0.000 0.458 47 Q N 3.111 122.861 119.800 -0.084 0.000 2.244 47 Q HA 0.002 4.342 4.340 0.000 0.000 0.276 47 Q C -0.594 175.219 176.000 -0.312 0.000 1.122 47 Q CA 0.360 55.987 55.803 -0.292 0.000 0.920 47 Q CB 0.310 28.744 28.738 -0.507 0.000 1.186 47 Q HN 0.664 nan 8.270 nan 0.000 0.393 48 E N 4.637 124.697 120.200 -0.232 0.000 2.081 48 E HA 0.207 4.557 4.350 0.000 0.000 0.276 48 E C -1.155 175.348 176.600 -0.162 0.000 0.950 48 E CA -0.618 55.727 56.400 -0.092 0.000 0.776 48 E CB 0.453 30.175 29.700 0.036 0.000 1.094 48 E HN 0.572 nan 8.360 nan 0.000 0.402 49 F N 2.869 122.839 119.950 0.033 0.000 2.504 49 F HA 0.068 4.595 4.527 0.000 0.000 0.369 49 F C 1.669 177.483 175.800 0.023 0.000 1.082 49 F CA 0.315 58.313 58.000 -0.003 0.000 1.216 49 F CB 1.200 40.181 39.000 -0.031 0.000 1.108 49 F HN 0.518 nan 8.300 nan 0.000 0.554 50 T N -1.493 113.152 114.554 0.151 0.000 3.040 50 T HA 0.124 4.474 4.350 0.000 0.000 0.266 50 T C 0.163 174.905 174.700 0.070 0.000 1.005 50 T CA -0.390 61.761 62.100 0.084 0.000 0.906 50 T CB -0.108 68.788 68.868 0.046 0.000 1.082 50 T HN 0.468 nan 8.240 nan 0.000 0.531 51 N N 0.736 119.500 118.700 0.107 0.000 2.346 51 N HA 0.373 5.113 4.740 0.000 0.000 0.289 51 N C 0.563 176.114 175.510 0.070 0.000 1.027 51 N CA -0.442 52.653 53.050 0.075 0.000 0.864 51 N CB 1.828 40.361 38.487 0.076 0.000 1.370 51 N HN 0.064 nan 8.380 nan 0.000 0.481 52 I N 1.727 122.315 120.570 0.030 0.000 2.226 52 I HA -0.231 3.939 4.170 0.000 0.000 0.245 52 I C 1.278 177.400 176.117 0.009 0.000 1.100 52 I CA 0.955 62.261 61.300 0.010 0.000 1.374 52 I CB 0.008 38.006 38.000 -0.004 0.000 1.057 52 I HN 0.504 nan 8.210 nan 0.000 0.413 53 D N 0.430 120.842 120.400 0.020 0.000 2.144 53 D HA -0.233 4.407 4.640 0.000 0.000 0.199 53 D C 2.048 178.366 176.300 0.030 0.000 0.984 53 D CA 1.081 55.093 54.000 0.020 0.000 0.834 53 D CB -0.376 40.438 40.800 0.023 0.000 0.955 53 D HN 0.469 nan 8.370 nan 0.000 0.465 54 Q N 0.659 120.497 119.800 0.063 0.000 2.084 54 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 54 Q C 2.045 178.079 176.000 0.056 0.000 0.978 54 Q CA 1.529 57.403 55.803 0.119 0.000 0.844 54 Q CB -0.025 28.831 28.738 0.196 0.000 0.898 54 Q HN 0.177 nan 8.270 nan 0.000 0.426 55 A N 1.351 124.124 122.820 -0.078 0.000 1.898 55 A HA -0.197 4.123 4.320 0.000 0.000 0.216 55 A C 2.066 179.477 177.584 -0.287 0.000 1.181 55 A CA 1.658 53.413 52.037 -0.469 0.000 0.620 55 A CB -0.534 18.262 19.000 -0.339 0.000 0.819 55 A HN 0.417 nan 8.150 nan 0.000 0.442 56 K N -0.292 120.035 120.400 -0.121 0.000 2.057 56 K HA -0.048 4.272 4.320 0.000 0.000 0.206 56 K C 2.130 178.657 176.600 -0.123 0.000 1.050 56 K CA 1.179 57.415 56.287 -0.085 0.000 0.935 56 K CB -0.329 32.168 32.500 -0.006 0.000 0.715 56 K HN 0.339 nan 8.250 nan 0.000 0.439 57 A N 0.474 123.260 122.820 -0.056 0.000 1.902 57 A HA -0.194 4.126 4.320 0.000 0.000 0.217 57 A C 1.934 179.489 177.584 -0.049 0.000 1.181 57 A CA 1.435 53.452 52.037 -0.033 0.000 0.623 57 A CB -1.054 17.960 19.000 0.024 0.000 0.818 57 A HN 0.729 nan 8.150 nan 0.000 0.443 58 W N 0.591 121.757 121.300 -0.222 0.000 2.381 58 W HA -0.016 4.644 4.660 0.000 0.000 0.301 58 W C 2.218 178.522 176.519 -0.358 0.000 1.205 58 W CA 1.886 59.107 57.345 -0.208 0.000 1.285 58 W CB -0.373 28.981 29.460 -0.176 0.000 1.133 58 W HN 0.264 nan 8.180 nan 0.000 0.521 59 G N 0.091 108.650 108.800 -0.401 0.000 2.404 59 G HA2 -0.330 3.630 3.960 0.000 0.000 0.215 59 G HA3 -0.330 3.630 3.960 0.000 0.000 0.215 59 G C 1.224 175.596 174.900 -0.880 0.000 1.174 59 G CA 1.281 45.653 45.100 -1.214 0.000 0.780 59 G HN 0.421 nan 8.290 nan 0.000 0.537 60 N N 0.845 119.249 118.700 -0.492 0.000 2.223 60 N HA -0.033 4.707 4.740 0.000 0.000 0.185 60 N C 2.461 177.861 175.510 -0.184 0.000 1.016 60 N CA 0.760 53.711 53.050 -0.164 0.000 0.863 60 N CB -0.120 38.319 38.487 -0.080 0.000 0.983 60 N HN 0.365 nan 8.380 nan 0.000 0.429 61 A N 0.945 123.594 122.820 -0.285 0.000 1.930 61 A HA -0.138 4.182 4.320 0.000 0.000 0.217 61 A C 2.117 179.466 177.584 -0.393 0.000 1.175 61 A CA 1.034 52.897 52.037 -0.289 0.000 0.627 61 A CB -0.137 18.692 19.000 -0.284 0.000 0.815 61 A HN 0.155 nan 8.150 nan 0.000 0.443 62 Q N -1.415 118.046 119.800 -0.565 0.000 2.046 62 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 62 Q C 1.945 177.369 176.000 -0.961 0.000 0.975 62 Q CA 1.722 57.136 55.803 -0.649 0.000 0.836 62 Q CB -0.857 27.496 28.738 -0.641 0.000 0.896 62 Q HN 0.817 nan 8.270 nan 0.000 0.428 63 Y N 1.977 121.773 120.300 -0.840 0.000 2.207 63 Y HA -0.213 4.337 4.550 -0.000 0.000 0.287 63 Y C 2.325 177.911 175.900 -0.523 0.000 1.156 63 Y CA 1.716 59.335 58.100 -0.802 0.000 1.182 63 Y CB 0.024 38.397 38.460 -0.145 0.000 0.979 63 Y HN 0.028 nan 8.280 nan 0.000 0.521 64 K N 0.733 120.949 120.400 -0.306 0.000 2.209 64 K HA -0.178 4.142 4.320 0.000 0.000 0.204 64 K C 1.601 178.043 176.600 -0.264 0.000 1.048 64 K CA 1.701 57.860 56.287 -0.213 0.000 0.940 64 K CB -0.084 32.341 32.500 -0.125 0.000 0.729 64 K HN 0.438 nan 8.250 nan 0.000 0.451 65 K N -1.283 118.920 120.400 -0.329 0.000 2.374 65 K HA 0.012 4.332 4.320 0.000 0.000 0.202 65 K C 0.908 177.447 176.600 -0.103 0.000 1.040 65 K CA -0.109 56.062 56.287 -0.193 0.000 1.085 65 K CB 0.065 32.480 32.500 -0.142 0.000 0.873 65 K HN 0.192 nan 8.250 nan 0.000 0.539 66 Y N 2.097 122.269 120.300 -0.214 0.000 2.181 66 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 66 Y C 1.490 177.285 175.900 -0.175 0.000 1.146 66 Y CA 0.645 58.626 58.100 -0.199 0.000 1.164 66 Y CB -0.143 38.154 38.460 -0.272 0.000 0.982 66 Y HN 0.424 nan 8.280 nan 0.000 0.515 67 G N 1.380 110.150 108.800 -0.049 0.000 2.272 67 G HA2 -0.298 3.662 3.960 0.000 0.000 0.280 67 G HA3 -0.298 3.662 3.960 0.000 0.000 0.280 67 G C -0.240 174.629 174.900 -0.052 0.000 1.067 67 G CA -0.116 44.948 45.100 -0.060 0.000 0.902 67 G HN 0.238 nan 8.290 nan 0.000 0.500 68 L N 0.974 122.155 121.223 -0.070 0.000 2.485 68 L HA 0.329 4.669 4.340 0.000 0.000 0.275 68 L C 1.637 178.484 176.870 -0.039 0.000 1.207 68 L CA 0.323 55.127 54.840 -0.060 0.000 0.855 68 L CB 0.618 42.642 42.059 -0.057 0.000 1.114 68 L HN 0.578 nan 8.230 nan 0.000 0.485 69 S N 2.154 117.835 115.700 -0.032 0.000 2.600 69 S HA 0.078 4.548 4.470 0.000 0.000 0.265 69 S C 0.952 175.547 174.600 -0.008 0.000 1.325 69 S CA -0.499 57.690 58.200 -0.018 0.000 1.002 69 S CB 1.152 64.343 63.200 -0.016 0.000 0.921 69 S HN 0.723 nan 8.310 nan 0.000 0.554 70 K N 0.815 121.214 120.400 -0.001 0.000 2.063 70 K HA -0.161 4.159 4.320 0.000 0.000 0.208 70 K C 2.295 178.898 176.600 0.006 0.000 1.048 70 K CA 1.878 58.169 56.287 0.006 0.000 0.928 70 K CB -0.632 31.871 32.500 0.006 0.000 0.713 70 K HN 0.806 nan 8.250 nan 0.000 0.442 71 S N 0.075 115.776 115.700 0.002 0.000 2.406 71 S HA -0.115 4.355 4.470 0.000 0.000 0.228 71 S C 1.719 176.317 174.600 -0.003 0.000 1.020 71 S CA 0.993 59.194 58.200 0.003 0.000 0.965 71 S CB -0.189 63.013 63.200 0.004 0.000 0.798 71 S HN 0.387 nan 8.310 nan 0.000 0.488 72 E N 1.565 121.757 120.200 -0.014 0.000 2.072 72 E HA -0.084 4.266 4.350 0.000 0.000 0.191 72 E C 2.201 178.785 176.600 -0.027 0.000 0.985 72 E CA 1.085 57.464 56.400 -0.034 0.000 0.801 72 E CB -0.106 29.560 29.700 -0.056 0.000 0.750 72 E HN 0.572 nan 8.360 nan 0.000 0.452 73 K N 0.812 121.212 120.400 -0.001 0.000 2.057 73 K HA -0.174 4.146 4.320 0.000 0.000 0.207 73 K C 2.087 178.700 176.600 0.021 0.000 1.049 73 K CA 1.248 57.551 56.287 0.027 0.000 0.931 73 K CB -0.062 32.470 32.500 0.054 0.000 0.714 73 K HN 0.139 nan 8.250 nan 0.000 0.440 74 E N 0.513 120.722 120.200 0.015 0.000 2.077 74 E HA -0.177 4.173 4.350 0.000 0.000 0.193 74 E C 2.056 178.668 176.600 0.020 0.000 0.989 74 E CA 1.020 57.430 56.400 0.017 0.000 0.800 74 E CB -0.101 29.608 29.700 0.014 0.000 0.746 74 E HN 0.326 nan 8.360 nan 0.000 0.452 75 A N 1.026 123.853 122.820 0.012 0.000 1.933 75 A HA -0.177 4.143 4.320 0.000 0.000 0.218 75 A C 2.145 179.742 177.584 0.022 0.000 1.175 75 A CA 1.111 53.157 52.037 0.015 0.000 0.628 75 A CB -0.516 18.481 19.000 -0.005 0.000 0.814 75 A HN 0.142 nan 8.150 nan 0.000 0.444 76 I N -0.734 119.834 120.570 -0.002 0.000 2.233 76 I HA -0.179 3.991 4.170 0.000 0.000 0.243 76 I C 2.343 178.512 176.117 0.086 0.000 1.093 76 I CA 0.904 62.210 61.300 0.011 0.000 1.380 76 I CB -0.293 37.686 38.000 -0.035 0.000 1.067 76 I HN 0.141 nan 8.210 nan 0.000 0.413 77 V N 0.032 119.978 119.914 0.053 0.000 2.332 77 V HA -0.335 3.785 4.120 0.000 0.000 0.248 77 V C 2.618 178.744 176.094 0.053 0.000 1.055 77 V CA 2.353 64.680 62.300 0.045 0.000 1.038 77 V CB -0.636 31.198 31.823 0.018 0.000 0.651 77 V HN 0.479 nan 8.190 nan 0.000 0.450 78 S N -1.264 114.469 115.700 0.056 0.000 2.383 78 S HA -0.248 4.222 4.470 0.000 0.000 0.227 78 S C 2.010 176.651 174.600 0.068 0.000 1.026 78 S CA 1.790 60.020 58.200 0.050 0.000 0.981 78 S CB -0.476 62.754 63.200 0.049 0.000 0.818 78 S HN 0.701 nan 8.310 nan 0.000 0.472 79 Y N 2.664 122.959 120.300 -0.008 0.000 2.165 79 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 79 Y C 2.603 178.524 175.900 0.034 0.000 1.155 79 Y CA 2.404 60.498 58.100 -0.009 0.000 1.164 79 Y CB -1.095 37.311 38.460 -0.090 0.000 0.978 79 Y HN 0.474 nan 8.280 nan 0.000 0.513 80 T N -2.244 112.302 114.554 -0.013 0.000 2.962 80 T HA -0.138 4.212 4.350 0.000 0.000 0.270 80 T C 1.597 176.322 174.700 0.042 0.000 1.088 80 T CA 1.572 63.661 62.100 -0.018 0.000 1.127 80 T CB -0.311 68.666 68.868 0.182 0.000 0.883 80 T HN 0.395 nan 8.240 nan 0.000 0.493 81 K N 0.991 121.395 120.400 0.006 0.000 2.186 81 K HA 0.173 4.493 4.320 0.000 0.000 0.202 81 K C 1.159 177.753 176.600 -0.010 0.000 1.052 81 K CA 0.853 57.157 56.287 0.028 0.000 0.965 81 K CB 0.333 32.828 32.500 -0.008 0.000 0.746 81 K HN 0.235 nan 8.250 nan 0.000 0.457 82 S N 0.043 115.689 115.700 -0.089 0.000 2.751 82 S HA 0.279 4.749 4.470 0.000 0.000 0.247 82 S C 0.732 175.233 174.600 -0.164 0.000 1.103 82 S CA -0.300 57.851 58.200 -0.083 0.000 1.090 82 S CB 1.170 64.349 63.200 -0.034 0.000 0.928 82 S HN 0.281 nan 8.310 nan 0.000 0.502 83 A N 2.313 124.933 122.820 -0.333 0.000 1.877 83 A HA -0.109 4.211 4.320 0.000 0.000 0.216 83 A C 2.302 179.816 177.584 -0.116 0.000 1.186 83 A CA 2.093 53.827 52.037 -0.505 0.000 0.620 83 A CB -0.923 17.660 19.000 -0.694 0.000 0.822 83 A HN 0.659 nan 8.150 nan 0.000 0.443 84 S N -0.187 115.472 115.700 -0.069 0.000 2.402 84 S HA -0.204 4.266 4.470 0.000 0.000 0.229 84 S C 1.843 176.460 174.600 0.029 0.000 1.021 84 S CA 1.459 59.661 58.200 0.005 0.000 0.974 84 S CB -0.369 62.830 63.200 -0.001 0.000 0.800 84 S HN 0.720 nan 8.310 nan 0.000 0.484 85 E N 1.260 121.465 120.200 0.009 0.000 2.072 85 E HA -0.038 4.312 4.350 0.000 0.000 0.190 85 E C 1.922 178.540 176.600 0.030 0.000 0.982 85 E CA 1.115 57.522 56.400 0.011 0.000 0.803 85 E CB -0.310 29.385 29.700 -0.008 0.000 0.755 85 E HN 0.658 nan 8.360 nan 0.000 0.453 86 I N 1.246 121.856 120.570 0.068 0.000 2.202 86 I HA -0.245 3.925 4.170 0.000 0.000 0.242 86 I C 2.049 178.295 176.117 0.216 0.000 1.091 86 I CA 0.815 62.205 61.300 0.150 0.000 1.368 86 I CB -0.326 37.834 38.000 0.266 0.000 1.058 86 I HN 0.149 nan 8.210 nan 0.000 0.410 87 N N 1.114 119.962 118.700 0.246 0.000 2.166 87 N HA -0.112 4.628 4.740 0.000 0.000 0.186 87 N C 1.890 177.507 175.510 0.179 0.000 1.019 87 N CA 1.530 54.731 53.050 0.252 0.000 0.856 87 N CB -0.679 37.963 38.487 0.259 0.000 0.993 87 N HN 0.426 nan 8.380 nan 0.000 0.426 88 G N 0.843 109.719 108.800 0.126 0.000 2.408 88 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 88 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 88 G C 1.635 176.583 174.900 0.080 0.000 1.150 88 G CA 0.638 45.796 45.100 0.096 0.000 0.776 88 G HN 0.306 nan 8.290 nan 0.000 0.542 89 K N -0.233 120.198 120.400 0.051 0.000 2.097 89 K HA 0.144 4.464 4.320 0.000 0.000 0.205 89 K C 2.481 179.178 176.600 0.162 0.000 1.050 89 K CA 0.480 56.769 56.287 0.004 0.000 0.938 89 K CB -0.206 32.162 32.500 -0.220 0.000 0.718 89 K HN 0.299 nan 8.250 nan 0.000 0.442 90 L N 0.271 121.632 121.223 0.230 0.000 2.046 90 L HA -0.172 4.168 4.340 0.000 0.000 0.208 90 L C 2.534 179.479 176.870 0.125 0.000 1.077 90 L CA 1.282 56.277 54.840 0.258 0.000 0.747 90 L CB -0.277 41.925 42.059 0.237 0.000 0.896 90 L HN 0.148 nan 8.230 nan 0.000 0.432 91 R N -0.499 120.089 120.500 0.147 0.000 2.075 91 R HA -0.200 4.140 4.340 0.000 0.000 0.232 91 R C 2.301 178.612 176.300 0.019 0.000 1.126 91 R CA 1.420 57.601 56.100 0.135 0.000 0.963 91 R CB -0.311 30.104 30.300 0.191 0.000 0.858 91 R HN 0.393 nan 8.270 nan 0.000 0.435 92 Q N 0.597 120.424 119.800 0.045 0.000 2.135 92 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 92 Q C 0.939 176.935 176.000 -0.008 0.000 0.981 92 Q CA 1.365 57.184 55.803 0.027 0.000 0.856 92 Q CB 0.144 28.907 28.738 0.041 0.000 0.902 92 Q HN 0.319 nan 8.270 nan 0.000 0.425 93 N N 0.136 118.836 118.700 0.000 0.000 2.230 93 N HA 0.045 4.785 4.740 0.000 0.000 0.202 93 N C -0.687 174.700 175.510 -0.205 0.000 1.119 93 N CA 0.142 53.180 53.050 -0.020 0.000 0.851 93 N CB 0.563 39.145 38.487 0.159 0.000 0.990 93 N HN 0.177 nan 8.380 nan 0.000 0.497 94 K N -0.011 120.109 120.400 -0.465 0.000 3.035 94 K HA -0.234 4.086 4.320 0.000 0.000 0.262 94 K C 0.764 176.929 176.600 -0.724 0.000 1.024 94 K CA 0.414 56.056 56.287 -1.075 0.000 0.748 94 K CB -1.686 30.459 32.500 -0.592 0.000 1.247 94 K HN 0.453 nan 8.250 nan 0.000 0.482 95 G N -1.382 107.185 108.800 -0.388 0.000 2.179 95 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 95 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 95 G C 0.148 174.948 174.900 -0.168 0.000 0.977 95 G CA 0.103 45.140 45.100 -0.105 0.000 0.641 95 G HN 0.267 nan 8.290 nan 0.000 0.533 96 V N 2.106 121.890 119.914 -0.217 0.000 2.385 96 V HA 0.502 4.622 4.120 0.000 0.000 0.269 96 V C 1.477 177.278 176.094 -0.489 0.000 1.043 96 V CA 0.217 62.365 62.300 -0.254 0.000 0.906 96 V CB 1.142 32.863 31.823 -0.170 0.000 0.995 96 V HN 0.573 nan 8.190 nan 0.000 0.467 97 I N 0.907 121.114 120.570 -0.606 0.000 4.082 97 I HA 0.235 4.405 4.170 0.000 0.000 0.337 97 I C 1.421 177.173 176.117 -0.609 0.000 1.352 97 I CA 0.177 60.788 61.300 -1.149 0.000 1.097 97 I CB -0.005 37.486 38.000 -0.848 0.000 1.048 97 I HN 0.482 nan 8.210 nan 0.000 0.393 98 N N 2.618 121.133 118.700 -0.309 0.000 2.289 98 N HA -0.096 4.644 4.740 0.000 0.000 0.184 98 N C 1.707 177.186 175.510 -0.052 0.000 1.016 98 N CA 1.734 54.702 53.050 -0.136 0.000 0.872 98 N CB -0.035 38.396 38.487 -0.092 0.000 0.973 98 N HN 0.636 nan 8.380 nan 0.000 0.433 99 G N -0.359 108.427 108.800 -0.024 0.000 3.042 99 G HA2 0.083 4.043 3.960 0.000 0.000 0.212 99 G HA3 0.083 4.043 3.960 0.000 0.000 0.212 99 G C 0.239 175.293 174.900 0.257 0.000 1.166 99 G CA -0.366 44.791 45.100 0.096 0.000 0.767 99 G HN -0.013 nan 8.290 nan 0.000 0.546 100 F N 1.211 121.169 119.950 0.014 0.000 2.485 100 F HA 0.338 4.865 4.527 -0.000 0.000 0.327 100 F C -1.572 174.242 175.800 0.022 0.000 1.203 100 F CA -3.166 54.847 58.000 0.022 0.000 1.295 100 F CB 0.021 39.040 39.000 0.032 0.000 1.191 100 F HN -0.111 nan 8.300 nan 0.000 0.588 101 P HA 0.059 nan 4.420 nan 0.000 0.267 101 P C 0.587 177.960 177.300 0.123 0.000 1.200 101 P CA 0.243 63.407 63.100 0.108 0.000 0.772 101 P CB 0.470 32.201 31.700 0.051 0.000 0.855 102 S N 1.295 117.046 115.700 0.085 0.000 2.374 102 S HA -0.182 4.288 4.470 0.000 0.000 0.227 102 S C 1.641 176.288 174.600 0.077 0.000 1.037 102 S CA 1.404 59.648 58.200 0.075 0.000 1.024 102 S CB -0.667 62.563 63.200 0.051 0.000 0.861 102 S HN 0.538 nan 8.310 nan 0.000 0.456 103 N N 1.207 119.948 118.700 0.068 0.000 2.104 103 N HA -0.077 4.663 4.740 0.000 0.000 0.190 103 N C 1.613 177.176 175.510 0.088 0.000 1.024 103 N CA 0.856 53.945 53.050 0.064 0.000 0.853 103 N CB -0.572 37.944 38.487 0.048 0.000 1.008 103 N HN 0.268 nan 8.380 nan 0.000 0.424 104 L N 1.233 122.525 121.223 0.115 0.000 2.109 104 L HA 0.115 4.455 4.340 0.000 0.000 0.207 104 L C 1.967 178.976 176.870 0.231 0.000 1.086 104 L CA 0.932 55.873 54.840 0.167 0.000 0.760 104 L CB -0.409 41.743 42.059 0.154 0.000 0.910 104 L HN 0.074 nan 8.230 nan 0.000 0.437 105 I N -0.398 120.301 120.570 0.215 0.000 2.208 105 I HA -0.333 3.837 4.170 0.000 0.000 0.245 105 I C 2.484 178.667 176.117 0.110 0.000 1.097 105 I CA 1.500 62.892 61.300 0.153 0.000 1.363 105 I CB -0.361 37.696 38.000 0.095 0.000 1.051 105 I HN 0.244 nan 8.210 nan 0.000 0.413 106 K N 1.183 121.639 120.400 0.093 0.000 2.032 106 K HA -0.276 4.044 4.320 0.000 0.000 0.209 106 K C 2.183 178.829 176.600 0.077 0.000 1.048 106 K CA 1.786 58.115 56.287 0.070 0.000 0.927 106 K CB -0.314 32.220 32.500 0.057 0.000 0.712 106 K HN 0.298 nan 8.250 nan 0.000 0.441 107 Q N -0.208 119.649 119.800 0.095 0.000 2.050 107 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 107 Q C 1.892 177.959 176.000 0.112 0.000 0.980 107 Q CA 1.849 57.707 55.803 0.093 0.000 0.840 107 Q CB 0.021 28.822 28.738 0.106 0.000 0.898 107 Q HN 0.217 nan 8.270 nan 0.000 0.424 108 V N 1.277 121.295 119.914 0.173 0.000 2.343 108 V HA -0.264 3.856 4.120 0.000 0.000 0.247 108 V C 1.966 178.169 176.094 0.182 0.000 1.051 108 V CA 2.232 64.674 62.300 0.237 0.000 1.036 108 V CB -0.554 31.432 31.823 0.272 0.000 0.654 108 V HN 0.417 nan 8.190 nan 0.000 0.451 109 E N -0.163 120.107 120.200 0.118 0.000 2.106 109 E HA -0.168 4.182 4.350 0.000 0.000 0.192 109 E C 2.217 178.860 176.600 0.072 0.000 0.984 109 E CA 1.069 57.520 56.400 0.085 0.000 0.806 109 E CB -0.154 29.579 29.700 0.055 0.000 0.750 109 E HN 0.510 nan 8.360 nan 0.000 0.458 110 L N 0.459 121.716 121.223 0.056 0.000 2.072 110 L HA -0.165 4.175 4.340 0.000 0.000 0.205 110 L C 2.345 179.212 176.870 -0.003 0.000 1.079 110 L CA 0.732 55.584 54.840 0.021 0.000 0.752 110 L CB -0.255 41.810 42.059 0.010 0.000 0.906 110 L HN 0.165 nan 8.230 nan 0.000 0.436 111 L N -0.527 120.696 121.223 -0.000 0.000 2.017 111 L HA -0.243 4.097 4.340 0.000 0.000 0.208 111 L C 2.247 179.193 176.870 0.126 0.000 1.073 111 L CA 1.167 55.965 54.840 -0.069 0.000 0.745 111 L CB -0.673 41.237 42.059 -0.248 0.000 0.894 111 L HN 0.266 nan 8.230 nan 0.000 0.432 112 D N 0.054 120.605 120.400 0.252 0.000 2.117 112 D HA -0.211 4.429 4.640 0.000 0.000 0.197 112 D C 2.112 178.550 176.300 0.230 0.000 0.987 112 D CA 1.209 55.399 54.000 0.316 0.000 0.829 112 D CB -0.098 40.821 40.800 0.198 0.000 0.961 112 D HN 0.230 nan 8.370 nan 0.000 0.460 113 K N 0.781 121.247 120.400 0.110 0.000 2.148 113 K HA -0.117 4.203 4.320 0.000 0.000 0.204 113 K C 2.071 178.675 176.600 0.007 0.000 1.050 113 K CA 1.249 57.569 56.287 0.055 0.000 0.942 113 K CB 0.017 32.532 32.500 0.025 0.000 0.724 113 K HN 0.093 nan 8.250 nan 0.000 0.446 114 S N -0.003 115.655 115.700 -0.070 0.000 2.400 114 S HA -0.160 4.310 4.470 0.000 0.000 0.232 114 S C 1.647 176.065 174.600 -0.303 0.000 1.025 114 S CA 0.962 59.023 58.200 -0.231 0.000 0.993 114 S CB -0.570 62.408 63.200 -0.369 0.000 0.808 114 S HN 0.320 nan 8.310 nan 0.000 0.478 115 F N 2.525 122.430 119.950 -0.074 0.000 2.604 115 F HA 0.221 4.748 4.527 0.000 0.000 0.298 115 F C 2.091 177.852 175.800 -0.064 0.000 1.131 115 F CA 0.218 58.171 58.000 -0.077 0.000 1.457 115 F CB -0.530 38.454 39.000 -0.026 0.000 1.095 115 F HN 0.215 nan 8.300 nan 0.000 0.574 116 N N 0.515 119.266 118.700 0.084 0.000 2.364 116 N HA -0.129 4.611 4.740 0.000 0.000 0.183 116 N C 1.401 176.913 175.510 0.003 0.000 1.022 116 N CA 1.076 54.153 53.050 0.044 0.000 0.883 116 N CB -0.188 38.316 38.487 0.028 0.000 0.965 116 N HN 0.347 nan 8.380 nan 0.000 0.438 117 K N -0.582 119.781 120.400 -0.062 0.000 2.354 117 K HA 0.279 4.599 4.320 0.000 0.000 0.194 117 K C 0.206 176.691 176.600 -0.192 0.000 1.045 117 K CA 0.231 56.462 56.287 -0.093 0.000 1.026 117 K CB 0.566 32.996 32.500 -0.115 0.000 0.866 117 K HN 0.055 nan 8.250 nan 0.000 0.530 118 M N 2.014 121.448 119.600 -0.276 0.000 2.027 118 M HA 0.276 4.756 4.480 0.000 0.000 0.329 118 M C -1.112 175.189 176.300 0.002 0.000 0.971 118 M CA -0.145 54.902 55.300 -0.421 0.000 0.933 118 M CB 1.211 33.392 32.600 -0.697 0.000 1.392 118 M HN -0.189 nan 8.290 nan 0.000 0.394 119 K N 0.916 121.373 120.400 0.095 0.000 2.426 119 K HA 0.475 4.795 4.320 0.000 0.000 0.251 119 K C -0.389 176.341 176.600 0.216 0.000 0.941 119 K CA -0.762 55.621 56.287 0.160 0.000 0.808 119 K CB 2.767 35.341 32.500 0.123 0.000 1.265 119 K HN 0.355 nan 8.250 nan 0.000 0.432 120 T N 2.163 116.867 114.554 0.251 0.000 2.832 120 T HA 0.193 4.543 4.350 0.000 0.000 0.296 120 T C -1.601 173.260 174.700 0.268 0.000 0.968 120 T CA -1.802 60.500 62.100 0.336 0.000 1.107 120 T CB 0.596 69.705 68.868 0.400 0.000 0.916 120 T HN 0.331 nan 8.240 nan 0.000 0.517 121 P HA 0.106 nan 4.420 nan 0.000 0.241 121 P C -0.096 177.330 177.300 0.210 0.000 1.191 121 P CA 0.474 63.699 63.100 0.209 0.000 0.771 121 P CB 0.140 31.945 31.700 0.174 0.000 0.929 122 E N -1.490 118.868 120.200 0.263 0.000 2.430 122 E HA 0.340 4.690 4.350 0.000 0.000 0.279 122 E C -0.985 175.692 176.600 0.130 0.000 1.003 122 E CA -1.147 55.351 56.400 0.163 0.000 0.801 122 E CB 0.129 29.925 29.700 0.159 0.000 1.313 122 E HN -0.330 nan 8.360 nan 0.000 0.459 123 N N 1.256 119.964 118.700 0.014 0.000 2.411 123 N HA 0.184 4.924 4.740 0.000 0.000 0.265 123 N C -0.371 175.190 175.510 0.085 0.000 1.266 123 N CA 0.457 53.495 53.050 -0.020 0.000 0.889 123 N CB -0.116 38.099 38.487 -0.453 0.000 1.069 123 N HN 0.491 nan 8.380 nan 0.000 0.476 124 I N -2.014 118.698 120.570 0.236 0.000 2.969 124 I HA 0.552 4.722 4.170 0.000 0.000 0.307 124 I C -0.652 175.558 176.117 0.155 0.000 1.149 124 I CA -1.140 60.238 61.300 0.129 0.000 1.008 124 I CB 2.246 40.292 38.000 0.077 0.000 1.232 124 I HN 0.199 nan 8.210 nan 0.000 0.435 125 M N 4.773 124.406 119.600 0.055 0.000 2.268 125 M HA 0.628 5.108 4.480 0.000 0.000 0.344 125 M C -1.780 174.519 176.300 -0.001 0.000 1.106 125 M CA -0.613 54.657 55.300 -0.051 0.000 1.010 125 M CB 1.610 34.124 32.600 -0.143 0.000 1.649 125 M HN 0.617 nan 8.290 nan 0.000 0.443 126 L N 3.997 125.188 121.223 -0.053 0.000 2.341 126 L HA 0.658 4.998 4.340 0.000 0.000 0.267 126 L C -1.427 175.392 176.870 -0.086 0.000 1.009 126 L CA -0.749 54.148 54.840 0.094 0.000 0.819 126 L CB 2.118 44.290 42.059 0.189 0.000 1.323 126 L HN 0.606 nan 8.230 nan 0.000 0.425 127 F N 0.758 120.795 119.950 0.146 0.000 2.522 127 F HA 0.712 5.239 4.527 -0.000 0.000 0.324 127 F C 0.052 175.805 175.800 -0.080 0.000 1.077 127 F CA -0.609 57.418 58.000 0.045 0.000 0.944 127 F CB 1.929 41.029 39.000 0.166 0.000 1.175 127 F HN 0.295 nan 8.300 nan 0.000 0.468 128 R N 0.569 120.934 120.500 -0.225 0.000 2.626 128 R HA 0.651 4.991 4.340 0.000 0.000 0.274 128 R C -1.021 174.732 176.300 -0.912 0.000 1.031 128 R CA -0.782 54.956 56.100 -0.603 0.000 0.898 128 R CB 2.034 32.220 30.300 -0.191 0.000 1.222 128 R HN 0.888 nan 8.270 nan 0.000 0.455 129 G N 1.988 110.034 108.800 -1.257 0.000 2.371 129 G HA2 0.414 4.374 3.960 0.000 0.000 0.326 129 G HA3 0.414 4.374 3.960 0.000 0.000 0.326 129 G C -1.057 173.615 174.900 -0.381 0.000 1.127 129 G CA -0.261 44.438 45.100 -0.669 0.000 0.885 129 G HN 0.566 nan 8.290 nan 0.000 0.477 130 D N 0.310 120.529 120.400 -0.300 0.000 2.547 130 D HA 0.293 4.933 4.640 0.000 0.000 0.231 130 D C -0.885 175.359 176.300 -0.094 0.000 1.099 130 D CA -0.410 53.435 54.000 -0.258 0.000 0.901 130 D CB 2.845 43.315 40.800 -0.549 0.000 1.478 130 D HN 0.241 nan 8.370 nan 0.000 0.471 131 D N 0.195 120.582 120.400 -0.022 0.000 2.388 131 D HA 0.215 4.855 4.640 0.000 0.000 0.254 131 D C -1.466 174.892 176.300 0.096 0.000 1.111 131 D CA -1.521 52.502 54.000 0.038 0.000 0.993 131 D CB 1.268 42.094 40.800 0.044 0.000 1.118 131 D HN -0.065 nan 8.370 nan 0.000 0.502 132 P HA -0.133 nan 4.420 nan 0.000 0.217 132 P C 0.878 178.287 177.300 0.182 0.000 1.148 132 P CA 1.439 64.623 63.100 0.141 0.000 0.828 132 P CB 0.150 31.935 31.700 0.141 0.000 0.783 133 A N -1.499 121.421 122.820 0.167 0.000 2.125 133 A HA -0.221 4.099 4.320 0.000 0.000 0.219 133 A C 2.093 179.795 177.584 0.196 0.000 1.156 133 A CA 1.006 53.147 52.037 0.174 0.000 0.671 133 A CB -1.812 17.269 19.000 0.135 0.000 0.794 133 A HN 0.177 nan 8.150 nan 0.000 0.459 134 Y N 0.578 120.910 120.300 0.053 0.000 2.315 134 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 134 Y C 1.579 177.480 175.900 0.002 0.000 1.154 134 Y CA 1.761 59.869 58.100 0.014 0.000 1.229 134 Y CB -0.206 38.231 38.460 -0.039 0.000 0.980 134 Y HN 0.267 nan 8.280 nan 0.000 0.540 135 L N -0.408 120.792 121.223 -0.038 0.000 2.509 135 L HA 0.299 4.639 4.340 0.000 0.000 0.222 135 L C 0.952 178.047 176.870 0.375 0.000 1.123 135 L CA 0.386 55.210 54.840 -0.026 0.000 0.856 135 L CB -0.559 41.366 42.059 -0.223 0.000 0.985 135 L HN 0.366 nan 8.230 nan 0.000 0.456 136 G N -0.725 108.263 108.800 0.314 0.000 2.362 136 G HA2 -0.142 3.818 3.960 0.000 0.000 0.656 136 G HA3 -0.142 3.818 3.960 0.000 0.000 0.656 136 G C 0.435 175.472 174.900 0.228 0.000 1.376 136 G CA -0.186 45.088 45.100 0.291 0.000 0.971 136 G HN 0.016 nan 8.290 nan 0.000 0.636 137 T N -1.733 112.895 114.554 0.123 0.000 2.833 137 T HA -0.110 4.240 4.350 0.000 0.000 0.269 137 T C 1.857 176.569 174.700 0.020 0.000 1.054 137 T CA 2.133 64.276 62.100 0.071 0.000 1.135 137 T CB -0.183 68.707 68.868 0.038 0.000 0.869 137 T HN 0.975 nan 8.240 nan 0.000 0.466 138 E N 0.536 120.700 120.200 -0.060 0.000 2.418 138 E HA -0.037 4.313 4.350 0.000 0.000 0.197 138 E C 1.115 177.475 176.600 -0.399 0.000 1.026 138 E CA 0.557 56.807 56.400 -0.251 0.000 0.862 138 E CB -0.492 28.983 29.700 -0.375 0.000 0.799 138 E HN 0.674 nan 8.360 nan 0.000 0.518 139 F N 0.845 120.826 119.950 0.052 0.000 2.717 139 F HA 0.191 4.717 4.527 -0.000 0.000 0.297 139 F C 2.604 178.442 175.800 0.063 0.000 1.113 139 F CA -0.122 57.916 58.000 0.065 0.000 1.319 139 F CB 0.187 39.241 39.000 0.090 0.000 1.097 139 F HN -0.030 nan 8.300 nan 0.000 0.595 140 Q N 1.345 121.263 119.800 0.198 0.000 2.096 140 Q HA -0.270 4.070 4.340 0.000 0.000 0.208 140 Q C 0.642 176.707 176.000 0.107 0.000 0.993 140 Q CA 2.464 58.351 55.803 0.140 0.000 0.862 140 Q CB -0.227 28.571 28.738 0.099 0.000 0.915 140 Q HN 0.471 nan 8.270 nan 0.000 0.416 141 N N -1.690 117.057 118.700 0.078 0.000 2.187 141 N HA 0.050 4.790 4.740 0.000 0.000 0.212 141 N C 0.270 175.814 175.510 0.057 0.000 1.152 141 N CA 0.579 53.663 53.050 0.058 0.000 0.872 141 N CB 1.012 39.519 38.487 0.034 0.000 1.025 141 N HN 0.290 nan 8.380 nan 0.000 0.514 142 T N -2.566 112.036 114.554 0.081 0.000 2.959 142 T HA 0.130 4.480 4.350 0.000 0.000 0.254 142 T C 1.441 176.229 174.700 0.147 0.000 1.003 142 T CA -0.191 61.960 62.100 0.085 0.000 0.950 142 T CB 0.005 68.894 68.868 0.035 0.000 1.090 142 T HN -0.030 nan 8.240 nan 0.000 0.503 143 L N 0.945 122.287 121.223 0.198 0.000 2.141 143 L HA 0.420 4.760 4.340 0.000 0.000 0.209 143 L C 0.418 177.368 176.870 0.133 0.000 1.094 143 L CA 1.305 56.272 54.840 0.212 0.000 0.763 143 L CB -0.293 41.888 42.059 0.204 0.000 0.908 143 L HN 0.337 nan 8.230 nan 0.000 0.437 144 L N 0.565 121.848 121.223 0.100 0.000 2.307 144 L HA 0.318 4.658 4.340 0.000 0.000 0.284 144 L C -0.088 176.817 176.870 0.058 0.000 1.023 144 L CA -0.809 54.073 54.840 0.069 0.000 0.810 144 L CB 0.973 43.066 42.059 0.057 0.000 1.231 144 L HN 0.049 nan 8.230 nan 0.000 0.423 145 N N 0.657 119.385 118.700 0.048 0.000 2.371 145 N HA -0.013 4.727 4.740 0.000 0.000 0.243 145 N C 1.169 176.698 175.510 0.031 0.000 1.287 145 N CA 0.173 53.245 53.050 0.037 0.000 0.911 145 N CB 0.976 39.481 38.487 0.031 0.000 1.142 145 N HN 0.687 nan 8.380 nan 0.000 0.451 146 S N 0.225 115.940 115.700 0.026 0.000 2.419 146 S HA -0.181 4.289 4.470 0.000 0.000 0.233 146 S C 1.085 175.696 174.600 0.018 0.000 1.016 146 S CA 1.005 59.218 58.200 0.022 0.000 0.974 146 S CB -0.351 62.860 63.200 0.018 0.000 0.786 146 S HN 0.727 nan 8.310 nan 0.000 0.492 147 N N 1.333 120.043 118.700 0.017 0.000 2.461 147 N HA 0.236 4.976 4.740 0.000 0.000 0.188 147 N C 1.245 176.762 175.510 0.012 0.000 1.134 147 N CA 0.790 53.848 53.050 0.013 0.000 0.878 147 N CB -0.391 38.103 38.487 0.010 0.000 0.972 147 N HN 0.618 nan 8.380 nan 0.000 0.456 148 G N -0.729 108.081 108.800 0.016 0.000 2.234 148 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 148 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 148 G C 0.274 175.181 174.900 0.012 0.000 0.997 148 G CA 0.387 45.496 45.100 0.015 0.000 0.623 148 G HN 0.811 nan 8.290 nan 0.000 0.514 149 T N 0.324 114.883 114.554 0.009 0.000 2.860 149 T HA 0.615 4.965 4.350 0.000 0.000 0.299 149 T C 0.763 175.469 174.700 0.011 0.000 1.045 149 T CA -0.548 61.553 62.100 0.001 0.000 1.071 149 T CB 1.376 70.242 68.868 -0.003 0.000 0.985 149 T HN 0.419 nan 8.240 nan 0.000 0.537 150 I N 2.888 123.456 120.570 -0.004 0.000 2.556 150 I HA 0.092 4.262 4.170 0.000 0.000 0.284 150 I C 1.164 177.306 176.117 0.041 0.000 1.114 150 I CA -0.423 60.886 61.300 0.016 0.000 1.418 150 I CB -0.264 37.718 38.000 -0.029 0.000 1.394 150 I HN 0.814 nan 8.210 nan 0.000 0.552 151 N N 6.249 124.998 118.700 0.081 0.000 2.468 151 N HA -0.015 4.725 4.740 0.000 0.000 0.265 151 N C 0.876 176.471 175.510 0.142 0.000 1.199 151 N CA 0.104 53.213 53.050 0.097 0.000 0.928 151 N CB 0.940 39.490 38.487 0.105 0.000 1.059 151 N HN 0.495 nan 8.380 nan 0.000 0.467 152 K N 1.921 122.396 120.400 0.125 0.000 2.097 152 K HA -0.079 4.241 4.320 0.000 0.000 0.205 152 K C 1.576 178.302 176.600 0.210 0.000 1.050 152 K CA 1.391 57.785 56.287 0.179 0.000 0.938 152 K CB 0.102 32.675 32.500 0.122 0.000 0.718 152 K HN 0.563 nan 8.250 nan 0.000 0.442 153 T N 0.941 115.581 114.554 0.143 0.000 2.777 153 T HA -0.114 4.236 4.350 0.000 0.000 0.266 153 T C 1.941 176.730 174.700 0.149 0.000 1.040 153 T CA 1.310 63.480 62.100 0.116 0.000 1.141 153 T CB -0.165 68.750 68.868 0.078 0.000 0.868 153 T HN 0.298 nan 8.240 nan 0.000 0.444 154 A N 1.152 124.090 122.820 0.197 0.000 1.933 154 A HA -0.018 4.302 4.320 0.000 0.000 0.218 154 A C 1.989 179.759 177.584 0.310 0.000 1.175 154 A CA 1.271 53.490 52.037 0.305 0.000 0.628 154 A CB -0.918 18.275 19.000 0.323 0.000 0.814 154 A HN 0.497 nan 8.150 nan 0.000 0.444 155 F N 1.254 121.268 119.950 0.105 0.000 2.134 155 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 155 F C 2.112 177.939 175.800 0.045 0.000 1.097 155 F CA 2.087 60.113 58.000 0.042 0.000 1.264 155 F CB -0.180 38.835 39.000 0.025 0.000 1.001 155 F HN 0.236 nan 8.300 nan 0.000 0.479 156 E N 0.793 120.873 120.200 -0.200 0.000 2.106 156 E HA -0.185 4.165 4.350 0.000 0.000 0.192 156 E C 2.129 178.625 176.600 -0.173 0.000 0.984 156 E CA 1.272 57.491 56.400 -0.302 0.000 0.806 156 E CB -0.387 29.260 29.700 -0.088 0.000 0.750 156 E HN 0.532 nan 8.360 nan 0.000 0.458 157 K N 0.604 121.003 120.400 -0.002 0.000 2.103 157 K HA 0.008 4.328 4.320 0.000 0.000 0.204 157 K C 2.141 178.821 176.600 0.134 0.000 1.052 157 K CA 0.985 57.334 56.287 0.104 0.000 0.945 157 K CB -0.046 32.585 32.500 0.218 0.000 0.722 157 K HN 0.026 nan 8.250 nan 0.000 0.443 158 A N 1.771 124.603 122.820 0.019 0.000 1.930 158 A HA -0.178 4.142 4.320 0.000 0.000 0.217 158 A C 2.042 179.564 177.584 -0.105 0.000 1.175 158 A CA 1.471 53.380 52.037 -0.213 0.000 0.627 158 A CB -0.276 18.439 19.000 -0.474 0.000 0.815 158 A HN 0.193 nan 8.150 nan 0.000 0.443 159 K N -0.172 120.081 120.400 -0.245 0.000 2.057 159 K HA -0.054 4.266 4.320 0.000 0.000 0.207 159 K C 2.110 178.623 176.600 -0.145 0.000 1.049 159 K CA 1.235 57.376 56.287 -0.243 0.000 0.931 159 K CB -0.336 31.876 32.500 -0.480 0.000 0.714 159 K HN 0.339 nan 8.250 nan 0.000 0.440 160 A N 1.351 124.086 122.820 -0.141 0.000 1.933 160 A HA -0.206 4.114 4.320 0.000 0.000 0.218 160 A C 2.034 179.535 177.584 -0.137 0.000 1.175 160 A CA 1.838 53.809 52.037 -0.111 0.000 0.628 160 A CB -0.474 18.474 19.000 -0.085 0.000 0.814 160 A HN 0.391 nan 8.150 nan 0.000 0.444 161 K N -2.167 118.123 120.400 -0.183 0.000 2.097 161 K HA -0.072 4.248 4.320 0.000 0.000 0.205 161 K C 1.000 177.277 176.600 -0.538 0.000 1.050 161 K CA 1.635 57.680 56.287 -0.402 0.000 0.938 161 K CB -0.144 32.023 32.500 -0.555 0.000 0.718 161 K HN 0.435 nan 8.250 nan 0.000 0.442 162 F N -0.182 119.692 119.950 -0.127 0.000 2.740 162 F HA 0.202 4.729 4.527 0.000 0.000 0.304 162 F C 0.188 175.894 175.800 -0.157 0.000 1.098 162 F CA -0.777 57.134 58.000 -0.148 0.000 1.258 162 F CB 0.128 39.028 39.000 -0.166 0.000 1.061 162 F HN -0.097 nan 8.300 nan 0.000 0.598 163 L N 2.058 123.289 121.223 0.014 0.000 2.499 163 L HA 0.105 4.445 4.340 0.000 0.000 0.273 163 L C 0.710 177.529 176.870 -0.084 0.000 1.195 163 L CA 0.157 54.971 54.840 -0.044 0.000 0.882 163 L CB -0.266 41.765 42.059 -0.047 0.000 1.133 163 L HN 0.319 nan 8.230 nan 0.000 0.483 164 N N 1.662 120.263 118.700 -0.164 0.000 2.800 164 N HA -0.187 4.553 4.740 0.000 0.000 0.250 164 N C -0.698 174.678 175.510 -0.223 0.000 1.078 164 N CA 0.933 53.865 53.050 -0.197 0.000 0.804 164 N CB -0.713 37.788 38.487 0.024 0.000 1.135 164 N HN 0.562 nan 8.380 nan 0.000 0.565 165 K N 0.888 121.133 120.400 -0.259 0.000 2.166 165 K HA 0.385 4.705 4.320 0.000 0.000 0.245 165 K C -0.041 176.449 176.600 -0.184 0.000 0.967 165 K CA -0.563 55.638 56.287 -0.144 0.000 0.863 165 K CB 1.320 33.777 32.500 -0.071 0.000 1.107 165 K HN -0.070 nan 8.250 nan 0.000 0.436 166 D N 1.181 121.526 120.400 -0.091 0.000 2.225 166 D HA 0.286 4.926 4.640 0.000 0.000 0.249 166 D C -0.173 175.999 176.300 -0.213 0.000 1.052 166 D CA -0.227 53.698 54.000 -0.124 0.000 0.909 166 D CB 1.389 42.151 40.800 -0.063 0.000 1.186 166 D HN 0.238 nan 8.370 nan 0.000 0.431 167 R N 1.194 121.436 120.500 -0.430 0.000 2.628 167 R HA 0.501 4.841 4.340 0.000 0.000 0.288 167 R C -1.600 174.340 176.300 -0.600 0.000 0.980 167 R CA -0.849 54.941 56.100 -0.516 0.000 0.891 167 R CB 1.154 31.040 30.300 -0.690 0.000 1.188 167 R HN 0.275 nan 8.270 nan 0.000 0.450 168 L N 2.932 123.905 121.223 -0.417 0.000 2.296 168 L HA 0.506 4.846 4.340 0.000 0.000 0.286 168 L C -1.051 175.574 176.870 -0.409 0.000 1.023 168 L CA -0.245 54.322 54.840 -0.455 0.000 0.812 168 L CB 1.572 43.318 42.059 -0.523 0.000 1.223 168 L HN 0.642 nan 8.230 nan 0.000 0.421 169 E N 3.183 123.200 120.200 -0.305 0.000 2.129 169 E HA 0.235 4.585 4.350 0.000 0.000 0.268 169 E C -0.515 175.975 176.600 -0.184 0.000 0.900 169 E CA -0.091 56.229 56.400 -0.132 0.000 0.755 169 E CB 0.745 30.494 29.700 0.080 0.000 1.117 169 E HN 0.560 nan 8.360 nan 0.000 0.410 170 Y N 2.223 122.532 120.300 0.015 0.000 2.395 170 Y HA 0.202 4.752 4.550 0.000 0.000 0.293 170 Y C 1.495 177.382 175.900 -0.021 0.000 1.123 170 Y CA 1.049 59.165 58.100 0.026 0.000 1.227 170 Y CB -0.096 38.402 38.460 0.063 0.000 1.012 170 Y HN 0.565 nan 8.280 nan 0.000 0.552 171 G N -1.463 107.427 108.800 0.150 0.000 2.599 171 G HA2 0.203 4.163 3.960 0.000 0.000 0.264 171 G HA3 0.203 4.163 3.960 0.000 0.000 0.264 171 G C -1.034 173.843 174.900 -0.038 0.000 1.200 171 G CA -0.543 44.614 45.100 0.094 0.000 0.896 171 G HN 0.091 nan 8.290 nan 0.000 0.536 172 Y N -1.109 119.274 120.300 0.139 0.000 2.426 172 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 172 Y C 0.939 176.888 175.900 0.081 0.000 1.256 172 Y CA 0.241 58.375 58.100 0.056 0.000 1.451 172 Y CB 0.712 39.134 38.460 -0.064 0.000 1.342 172 Y HN 0.138 nan 8.280 nan 0.000 0.600 173 I N 1.655 122.320 120.570 0.158 0.000 2.390 173 I HA 0.198 4.368 4.170 0.000 0.000 0.283 173 I C -0.575 175.604 176.117 0.104 0.000 1.016 173 I CA -0.427 60.909 61.300 0.059 0.000 1.151 173 I CB 1.018 38.914 38.000 -0.174 0.000 1.293 173 I HN 0.476 nan 8.210 nan 0.000 0.458 174 S N 4.520 120.321 115.700 0.168 0.000 2.505 174 S HA 0.448 4.918 4.470 0.000 0.000 0.276 174 S C 0.398 175.067 174.600 0.115 0.000 1.274 174 S CA -0.479 57.827 58.200 0.176 0.000 1.053 174 S CB 0.765 64.080 63.200 0.192 0.000 0.919 174 S HN 0.795 nan 8.310 nan 0.000 0.490 175 T N 0.192 114.835 114.554 0.148 0.000 2.693 175 T HA 0.780 5.130 4.350 0.000 0.000 0.278 175 T C -0.365 174.494 174.700 0.265 0.000 0.994 175 T CA -0.801 61.413 62.100 0.190 0.000 1.033 175 T CB 1.660 70.637 68.868 0.180 0.000 1.342 175 T HN 0.358 nan 8.240 nan 0.000 0.538 176 S N -0.819 115.092 115.700 0.353 0.000 2.564 176 S HA 0.520 4.990 4.470 0.000 0.000 0.274 176 S C 0.871 175.711 174.600 0.399 0.000 1.124 176 S CA -0.855 57.557 58.200 0.352 0.000 0.869 176 S CB 1.455 64.887 63.200 0.387 0.000 1.105 176 S HN 0.692 nan 8.310 nan 0.000 0.472 177 L N 1.450 122.865 121.223 0.321 0.000 2.275 177 L HA 0.111 4.451 4.340 0.000 0.000 0.215 177 L C 0.516 177.600 176.870 0.357 0.000 1.119 177 L CA 1.146 56.173 54.840 0.312 0.000 0.790 177 L CB -0.163 41.946 42.059 0.084 0.000 0.919 177 L HN 0.453 nan 8.230 nan 0.000 0.443 178 M N -1.994 117.699 119.600 0.156 0.000 2.704 178 M HA 0.230 4.710 4.480 0.000 0.000 0.284 178 M C -0.570 175.437 176.300 -0.489 0.000 1.275 178 M CA -0.729 54.420 55.300 -0.252 0.000 0.811 178 M CB 1.620 34.130 32.600 -0.151 0.000 1.741 178 M HN -0.283 nan 8.290 nan 0.000 0.458 179 N N 2.056 120.255 118.700 -0.834 0.000 2.739 179 N HA 0.281 5.021 4.740 0.000 0.000 0.266 179 N C -1.188 174.126 175.510 -0.327 0.000 1.168 179 N CA -0.169 52.626 53.050 -0.425 0.000 1.055 179 N CB -0.265 37.972 38.487 -0.416 0.000 1.393 179 N HN 0.506 nan 8.380 nan 0.000 0.514 180 V N 0.499 120.099 119.914 -0.523 0.000 3.109 180 V HA 0.419 4.539 4.120 0.000 0.000 0.317 180 V C 1.528 177.233 176.094 -0.648 0.000 1.074 180 V CA -0.267 61.722 62.300 -0.518 0.000 1.033 180 V CB 0.984 32.561 31.823 -0.409 0.000 1.111 180 V HN 0.452 nan 8.190 nan 0.000 0.458 181 S N 0.037 115.507 115.700 -0.383 0.000 2.447 181 S HA -0.234 4.236 4.470 0.000 0.000 0.233 181 S C 1.665 176.092 174.600 -0.287 0.000 1.006 181 S CA 1.394 59.430 58.200 -0.273 0.000 0.957 181 S CB -0.810 62.298 63.200 -0.153 0.000 0.773 181 S HN 1.030 nan 8.310 nan 0.000 0.507 182 Q N 0.901 120.472 119.800 -0.382 0.000 2.364 182 Q HA -0.067 4.273 4.340 0.000 0.000 0.209 182 Q C 0.863 176.774 176.000 -0.149 0.000 0.977 182 Q CA 1.026 56.684 55.803 -0.241 0.000 0.885 182 Q CB -0.679 27.935 28.738 -0.206 0.000 0.941 182 Q HN 0.866 nan 8.270 nan 0.000 0.464 183 F N -3.228 116.690 119.950 -0.054 0.000 2.810 183 F HA 0.767 5.294 4.527 0.000 0.000 0.353 183 F C 1.091 176.866 175.800 -0.041 0.000 1.227 183 F CA -0.861 57.108 58.000 -0.052 0.000 1.210 183 F CB -0.189 38.777 39.000 -0.056 0.000 1.039 183 F HN -0.006 nan 8.300 nan 0.000 0.509 184 A N 0.952 123.778 122.820 0.009 0.000 2.015 184 A HA 0.189 4.509 4.320 0.000 0.000 0.219 184 A C 2.280 179.893 177.584 0.047 0.000 1.163 184 A CA 1.518 53.568 52.037 0.021 0.000 0.646 184 A CB -1.175 17.795 19.000 -0.050 0.000 0.806 184 A HN 0.594 nan 8.150 nan 0.000 0.448 185 G N -0.914 107.913 108.800 0.046 0.000 2.712 185 G HA2 0.063 4.023 3.960 0.000 0.000 0.212 185 G HA3 0.063 4.023 3.960 0.000 0.000 0.212 185 G C 0.844 175.771 174.900 0.046 0.000 1.142 185 G CA -0.423 44.699 45.100 0.037 0.000 0.789 185 G HN 0.382 nan 8.290 nan 0.000 0.535 186 R N 0.569 121.112 120.500 0.071 0.000 2.490 186 R HA 0.165 4.505 4.340 0.000 0.000 0.280 186 R C -1.576 174.740 176.300 0.026 0.000 1.077 186 R CA -1.410 54.718 56.100 0.046 0.000 1.065 186 R CB 1.246 31.570 30.300 0.040 0.000 1.003 186 R HN 0.059 nan 8.270 nan 0.000 0.470 187 P HA 0.020 nan 4.420 nan 0.000 0.231 187 P C 0.137 177.431 177.300 -0.010 0.000 1.168 187 P CA 1.017 64.121 63.100 0.008 0.000 0.779 187 P CB 0.488 32.202 31.700 0.023 0.000 0.844 188 I N 0.774 121.324 120.570 -0.035 0.000 2.436 188 I HA 0.310 4.480 4.170 0.000 0.000 0.289 188 I C -0.203 175.834 176.117 -0.133 0.000 1.010 188 I CA -0.988 60.273 61.300 -0.065 0.000 1.098 188 I CB 2.213 40.187 38.000 -0.044 0.000 1.266 188 I HN -0.290 nan 8.210 nan 0.000 0.434 189 I N 4.911 125.407 120.570 -0.123 0.000 2.406 189 I HA 0.368 4.538 4.170 0.000 0.000 0.290 189 I C -0.112 175.874 176.117 -0.220 0.000 0.999 189 I CA -0.314 60.891 61.300 -0.159 0.000 1.124 189 I CB 1.740 39.727 38.000 -0.021 0.000 1.289 189 I HN 0.487 nan 8.210 nan 0.000 0.441 190 T N 6.501 120.837 114.554 -0.363 0.000 2.797 190 T HA 0.420 4.770 4.350 0.000 0.000 0.279 190 T C 0.003 174.306 174.700 -0.661 0.000 0.991 190 T CA -0.793 60.965 62.100 -0.570 0.000 0.979 190 T CB 1.553 69.905 68.868 -0.860 0.000 0.943 190 T HN 0.343 nan 8.240 nan 0.000 0.444 191 K N 2.715 122.708 120.400 -0.679 0.000 2.316 191 K HA 0.433 4.753 4.320 0.000 0.000 0.267 191 K C -1.120 175.080 176.600 -0.667 0.000 1.025 191 K CA -0.485 55.370 56.287 -0.720 0.000 0.896 191 K CB 0.934 33.062 32.500 -0.620 0.000 1.124 191 K HN 0.415 nan 8.250 nan 0.000 0.451 192 F N 2.316 122.032 119.950 -0.390 0.000 2.410 192 F HA 0.269 4.796 4.527 0.000 0.000 0.349 192 F C 0.599 176.210 175.800 -0.316 0.000 1.117 192 F CA -0.719 57.090 58.000 -0.319 0.000 1.104 192 F CB 1.093 39.926 39.000 -0.277 0.000 1.122 192 F HN 0.129 nan 8.300 nan 0.000 0.483 193 K N 3.436 123.713 120.400 -0.206 0.000 2.267 193 K HA 0.484 4.804 4.320 0.000 0.000 0.282 193 K C -1.047 175.422 176.600 -0.219 0.000 1.078 193 K CA -0.440 55.537 56.287 -0.515 0.000 0.903 193 K CB 1.245 33.079 32.500 -1.111 0.000 1.111 193 K HN 0.332 nan 8.250 nan 0.000 0.475 194 V N 2.874 122.808 119.914 0.033 0.000 2.384 194 V HA 0.341 4.461 4.120 0.000 0.000 0.287 194 V C 0.217 176.506 176.094 0.325 0.000 1.020 194 V CA -1.022 61.377 62.300 0.165 0.000 0.850 194 V CB 1.296 33.199 31.823 0.134 0.000 0.987 194 V HN 0.855 nan 8.190 nan 0.000 0.436 195 A N 4.325 127.315 122.820 0.283 0.000 2.371 195 A HA 0.417 4.737 4.320 0.000 0.000 0.257 195 A C 0.420 178.092 177.584 0.146 0.000 1.089 195 A CA -0.346 51.828 52.037 0.228 0.000 0.794 195 A CB 0.179 19.279 19.000 0.167 0.000 1.029 195 A HN 0.893 nan 8.150 nan 0.000 0.488 196 K N 0.615 121.071 120.400 0.093 0.000 2.543 196 K HA 0.186 4.506 4.320 0.000 0.000 0.279 196 K C 1.217 177.872 176.600 0.092 0.000 1.001 196 K CA 1.438 57.782 56.287 0.094 0.000 1.088 196 K CB -0.264 32.266 32.500 0.050 0.000 0.863 196 K HN 1.692 nan 8.250 nan 0.000 0.488 197 G N 2.151 111.017 108.800 0.110 0.000 2.217 197 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 197 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 197 G C -0.016 174.940 174.900 0.093 0.000 0.990 197 G CA 0.221 45.376 45.100 0.093 0.000 0.627 197 G HN 0.647 nan 8.290 nan 0.000 0.522 198 S N 0.794 116.556 115.700 0.104 0.000 2.585 198 S HA 0.435 4.905 4.470 0.000 0.000 0.273 198 S C 0.580 175.242 174.600 0.102 0.000 1.339 198 S CA -0.238 58.014 58.200 0.086 0.000 1.028 198 S CB 0.965 64.215 63.200 0.083 0.000 0.906 198 S HN 0.435 nan 8.310 nan 0.000 0.528 199 K N 1.708 122.145 120.400 0.062 0.000 2.412 199 K HA 0.422 4.742 4.320 0.000 0.000 0.284 199 K C -0.328 176.353 176.600 0.134 0.000 1.046 199 K CA 0.094 56.440 56.287 0.099 0.000 0.999 199 K CB 0.314 32.778 32.500 -0.059 0.000 0.941 199 K HN 0.638 nan 8.250 nan 0.000 0.474 200 A N 2.075 125.079 122.820 0.306 0.000 2.560 200 A HA 0.582 4.902 4.320 0.000 0.000 0.300 200 A C -0.894 176.892 177.584 0.336 0.000 1.062 200 A CA -0.565 51.679 52.037 0.345 0.000 0.767 200 A CB 1.490 20.656 19.000 0.277 0.000 1.288 200 A HN 0.696 nan 8.150 nan 0.000 0.396 201 G N 0.216 109.208 108.800 0.320 0.000 2.617 201 G HA2 0.541 4.501 3.960 0.000 0.000 0.306 201 G HA3 0.541 4.501 3.960 0.000 0.000 0.306 201 G C -1.340 173.783 174.900 0.372 0.000 1.360 201 G CA -0.539 44.684 45.100 0.206 0.000 0.983 201 G HN 1.017 nan 8.290 nan 0.000 0.496 202 Y N 3.699 124.252 120.300 0.421 0.000 2.531 202 Y HA 0.348 4.898 4.550 -0.000 0.000 0.347 202 Y C 1.389 177.479 175.900 0.316 0.000 1.024 202 Y CA -0.650 57.651 58.100 0.334 0.000 1.306 202 Y CB 0.684 39.309 38.460 0.275 0.000 1.149 202 Y HN 0.504 nan 8.280 nan 0.000 0.527 203 I N 0.625 121.121 120.570 -0.123 0.000 4.025 203 I HA 0.247 4.417 4.170 0.000 0.000 0.336 203 I C 1.085 177.012 176.117 -0.316 0.000 1.390 203 I CA -0.002 61.233 61.300 -0.109 0.000 1.099 203 I CB 0.314 38.304 38.000 -0.017 0.000 1.049 203 I HN 0.420 nan 8.210 nan 0.000 0.394 204 D N 3.235 123.230 120.400 -0.674 0.000 2.133 204 D HA -0.125 4.515 4.640 0.000 0.000 0.195 204 D C -0.496 175.599 176.300 -0.342 0.000 0.997 204 D CA 2.050 55.742 54.000 -0.515 0.000 0.840 204 D CB -0.624 39.760 40.800 -0.693 0.000 0.947 204 D HN 0.292 nan 8.370 nan 0.000 0.452 205 P HA -0.039 nan 4.420 nan 0.000 0.219 205 P C 0.611 177.769 177.300 -0.237 0.000 1.146 205 P CA 1.032 63.902 63.100 -0.384 0.000 0.808 205 P CB -0.228 31.014 31.700 -0.764 0.000 0.779 206 I N -5.226 115.229 120.570 -0.192 0.000 3.399 206 I HA 0.409 4.579 4.170 0.000 0.000 0.345 206 I C -0.039 176.058 176.117 -0.033 0.000 1.512 206 I CA -0.517 60.747 61.300 -0.060 0.000 1.047 206 I CB 0.395 38.413 38.000 0.030 0.000 1.552 206 I HN -0.256 nan 8.210 nan 0.000 0.494 207 S N 0.895 116.565 115.700 -0.050 0.000 2.513 207 S HA 0.724 5.194 4.470 0.000 0.000 0.299 207 S C 1.106 175.693 174.600 -0.022 0.000 1.087 207 S CA 0.055 58.260 58.200 0.008 0.000 1.012 207 S CB 2.035 65.253 63.200 0.029 0.000 1.044 207 S HN 0.445 nan 8.310 nan 0.000 0.485 208 A N 3.294 126.096 122.820 -0.030 0.000 2.121 208 A HA 0.188 4.508 4.320 0.000 0.000 0.218 208 A C 0.384 177.681 177.584 -0.478 0.000 1.154 208 A CA 0.961 52.847 52.037 -0.251 0.000 0.679 208 A CB -0.522 18.278 19.000 -0.335 0.000 0.795 208 A HN 0.729 nan 8.150 nan 0.000 0.458 209 F N 0.220 120.144 119.950 -0.043 0.000 2.848 209 F HA 0.547 5.074 4.527 0.000 0.000 0.321 209 F C 0.965 176.731 175.800 -0.057 0.000 1.281 209 F CA -0.715 57.259 58.000 -0.043 0.000 1.209 209 F CB -0.146 38.836 39.000 -0.031 0.000 1.152 209 F HN 0.178 nan 8.300 nan 0.000 0.521 210 A N 0.120 122.950 122.820 0.016 0.000 2.483 210 A HA 0.473 4.793 4.320 0.000 0.000 0.238 210 A C 1.459 179.041 177.584 -0.005 0.000 1.070 210 A CA 0.806 52.830 52.037 -0.021 0.000 0.770 210 A CB -0.257 18.707 19.000 -0.060 0.000 1.008 210 A HN 1.211 nan 8.150 nan 0.000 0.497 211 G N 0.073 108.867 108.800 -0.010 0.000 2.179 211 G HA2 -0.166 3.794 3.960 0.000 0.000 0.220 211 G HA3 -0.166 3.794 3.960 0.000 0.000 0.220 211 G C 0.361 175.262 174.900 0.001 0.000 0.990 211 G CA 0.412 45.512 45.100 -0.001 0.000 0.646 211 G HN 0.710 nan 8.290 nan 0.000 0.517 212 Q N -0.120 119.683 119.800 0.006 0.000 2.175 212 Q HA 0.465 4.805 4.340 0.000 0.000 0.225 212 Q C 1.452 177.464 176.000 0.020 0.000 0.837 212 Q CA -0.132 55.665 55.803 -0.010 0.000 1.032 212 Q CB 0.338 29.070 28.738 -0.009 0.000 1.137 212 Q HN 0.935 nan 8.270 nan 0.000 0.483 213 L N 1.280 122.536 121.223 0.055 0.000 3.678 213 L HA -0.252 4.088 4.340 0.000 0.000 0.425 213 L C -0.342 176.600 176.870 0.120 0.000 1.240 213 L CA 0.130 55.074 54.840 0.173 0.000 0.876 213 L CB -1.665 40.504 42.059 0.183 0.000 1.766 213 L HN 0.259 nan 8.230 nan 0.000 0.917 214 N N 1.494 120.154 118.700 -0.066 0.000 2.483 214 N HA 0.391 5.131 4.740 0.000 0.000 0.264 214 N C 0.128 175.626 175.510 -0.020 0.000 1.197 214 N CA 0.382 53.422 53.050 -0.017 0.000 0.927 214 N CB 0.963 39.433 38.487 -0.028 0.000 1.065 214 N HN 0.223 nan 8.380 nan 0.000 0.461 215 M N 1.803 121.489 119.600 0.143 0.000 2.591 215 M HA 0.442 4.922 4.480 0.000 0.000 0.306 215 M C -0.757 175.656 176.300 0.188 0.000 1.190 215 M CA -0.862 54.566 55.300 0.215 0.000 0.889 215 M CB 2.024 34.808 32.600 0.307 0.000 1.728 215 M HN 0.282 nan 8.290 nan 0.000 0.458 216 L N 2.228 123.578 121.223 0.211 0.000 2.386 216 L HA 0.684 5.024 4.340 0.000 0.000 0.271 216 L C -1.656 175.414 176.870 0.334 0.000 0.993 216 L CA -0.270 54.709 54.840 0.231 0.000 0.819 216 L CB 1.834 43.991 42.059 0.163 0.000 1.294 216 L HN 0.645 nan 8.230 nan 0.000 0.414 217 L N 5.824 127.161 121.223 0.189 0.000 2.334 217 L HA 0.674 5.014 4.340 0.000 0.000 0.272 217 L C -2.101 174.683 176.870 -0.143 0.000 1.020 217 L CA -1.888 52.944 54.840 -0.012 0.000 0.812 217 L CB 1.903 43.871 42.059 -0.150 0.000 1.264 217 L HN 0.489 nan 8.230 nan 0.000 0.439 218 P HA 0.105 nan 4.420 nan 0.000 0.272 218 P C -1.091 176.042 177.300 -0.279 0.000 1.230 218 P CA -0.533 62.178 63.100 -0.648 0.000 0.788 218 P CB 0.522 31.681 31.700 -0.902 0.000 0.949 219 R N 0.532 120.816 120.500 -0.360 0.000 2.726 219 R HA 0.111 4.451 4.340 0.000 0.000 0.272 219 R C 0.043 176.268 176.300 -0.125 0.000 1.097 219 R CA -0.299 55.561 56.100 -0.400 0.000 1.198 219 R CB -0.602 29.232 30.300 -0.778 0.000 1.114 219 R HN 0.574 nan 8.270 nan 0.000 0.550 220 H N -1.207 117.756 119.070 -0.178 0.000 2.791 220 H HA -0.154 4.402 4.556 0.000 0.000 0.302 220 H C -1.248 173.993 175.328 -0.145 0.000 1.198 220 H CA 0.909 56.872 56.048 -0.142 0.000 1.145 220 H CB -1.266 28.447 29.762 -0.082 0.000 1.385 220 H HN 0.634 nan 8.280 nan 0.000 0.409 221 S N 0.273 115.866 115.700 -0.178 0.000 2.586 221 S HA 0.519 4.989 4.470 0.000 0.000 0.274 221 S C 0.339 174.845 174.600 -0.157 0.000 1.281 221 S CA -0.079 58.035 58.200 -0.144 0.000 1.035 221 S CB 1.728 64.862 63.200 -0.110 0.000 0.962 221 S HN 0.409 nan 8.310 nan 0.000 0.512 222 T N 3.129 117.615 114.554 -0.113 0.000 2.829 222 T HA 0.621 4.971 4.350 0.000 0.000 0.280 222 T C -1.144 173.576 174.700 0.033 0.000 0.999 222 T CA -0.472 61.542 62.100 -0.143 0.000 0.983 222 T CB 0.585 69.353 68.868 -0.167 0.000 0.968 222 T HN 0.584 nan 8.240 nan 0.000 0.446 223 Y N -0.177 120.121 120.300 -0.004 0.000 2.553 223 Y HA 0.727 5.277 4.550 -0.000 0.000 0.347 223 Y C -0.670 175.283 175.900 0.089 0.000 1.019 223 Y CA -1.543 56.599 58.100 0.070 0.000 1.032 223 Y CB 1.025 39.584 38.460 0.164 0.000 1.284 223 Y HN 0.735 nan 8.280 nan 0.000 0.466 224 H N 2.493 121.657 119.070 0.158 0.000 2.488 224 H HA 0.558 5.114 4.556 -0.000 0.000 0.322 224 H C -1.033 174.364 175.328 0.114 0.000 1.078 224 H CA -0.792 55.300 56.048 0.074 0.000 1.260 224 H CB 0.934 30.719 29.762 0.038 0.000 1.425 224 H HN 0.778 nan 8.280 nan 0.000 0.471 225 I N 5.880 126.264 120.570 -0.310 0.000 2.347 225 I HA -0.013 4.157 4.170 0.000 0.000 0.294 225 I C 0.263 176.258 176.117 -0.204 0.000 1.090 225 I CA -0.041 61.159 61.300 -0.166 0.000 1.314 225 I CB 0.823 38.758 38.000 -0.110 0.000 1.423 225 I HN 0.769 nan 8.210 nan 0.000 0.503 226 D N 3.824 124.230 120.400 0.009 0.000 2.213 226 D HA -0.006 4.634 4.640 0.000 0.000 0.205 226 D C 0.269 176.585 176.300 0.027 0.000 0.961 226 D CA 1.207 55.260 54.000 0.089 0.000 0.853 226 D CB 0.293 41.147 40.800 0.090 0.000 0.967 226 D HN 0.548 nan 8.370 nan 0.000 0.496 227 D N -1.136 119.260 120.400 -0.006 0.000 2.717 227 D HA 0.370 5.010 4.640 0.000 0.000 0.223 227 D C -1.495 174.808 176.300 0.005 0.000 1.240 227 D CA -0.451 53.551 54.000 0.003 0.000 0.801 227 D CB 1.845 42.647 40.800 0.003 0.000 1.556 227 D HN -0.278 nan 8.370 nan 0.000 0.462 228 M N 2.739 122.370 119.600 0.052 0.000 2.224 228 M HA 0.465 4.946 4.480 0.000 0.000 0.281 228 M C -0.886 175.571 176.300 0.261 0.000 1.025 228 M CA -0.686 54.689 55.300 0.125 0.000 0.954 228 M CB 2.408 35.079 32.600 0.118 0.000 1.639 228 M HN 0.406 nan 8.290 nan 0.000 0.461 229 R N 2.546 123.163 120.500 0.195 0.000 2.808 229 R HA 0.841 5.181 4.340 0.000 0.000 0.272 229 R C -1.779 174.411 176.300 -0.183 0.000 0.995 229 R CA -1.005 55.160 56.100 0.109 0.000 0.917 229 R CB 1.601 31.927 30.300 0.043 0.000 1.217 229 R HN 0.629 nan 8.270 nan 0.000 0.471 230 L N 2.212 123.175 121.223 -0.432 0.000 2.371 230 L HA 0.266 4.606 4.340 0.000 0.000 0.272 230 L C 0.683 177.429 176.870 -0.207 0.000 1.124 230 L CA -0.603 53.961 54.840 -0.461 0.000 0.816 230 L CB 1.561 43.287 42.059 -0.555 0.000 1.129 230 L HN 0.925 nan 8.230 nan 0.000 0.448 231 S N 0.617 116.224 115.700 -0.155 0.000 2.589 231 S HA 0.038 4.508 4.470 0.000 0.000 0.265 231 S C 1.192 175.745 174.600 -0.078 0.000 1.342 231 S CA -0.231 57.917 58.200 -0.086 0.000 1.005 231 S CB 1.103 64.267 63.200 -0.061 0.000 0.909 231 S HN 0.695 nan 8.310 nan 0.000 0.555 232 S N 0.676 116.346 115.700 -0.049 0.000 2.399 232 S HA -0.144 4.326 4.470 0.000 0.000 0.231 232 S C 1.120 175.697 174.600 -0.038 0.000 1.022 232 S CA 0.989 59.166 58.200 -0.039 0.000 0.983 232 S CB -0.804 62.381 63.200 -0.024 0.000 0.803 232 S HN 0.946 nan 8.310 nan 0.000 0.480 233 D N 0.748 121.126 120.400 -0.037 0.000 2.340 233 D HA 0.237 4.877 4.640 0.000 0.000 0.220 233 D C 1.328 177.604 176.300 -0.040 0.000 1.039 233 D CA 0.519 54.500 54.000 -0.032 0.000 0.866 233 D CB -0.827 39.959 40.800 -0.023 0.000 0.913 233 D HN 0.479 nan 8.370 nan 0.000 0.523 234 G N 0.690 109.453 108.800 -0.062 0.000 2.155 234 G HA2 -0.400 3.560 3.960 0.000 0.000 0.257 234 G HA3 -0.400 3.560 3.960 0.000 0.000 0.257 234 G C 0.979 175.838 174.900 -0.067 0.000 0.983 234 G CA 0.663 45.716 45.100 -0.079 0.000 0.676 234 G HN 0.476 nan 8.290 nan 0.000 0.528 235 K N -0.713 119.655 120.400 -0.053 0.000 2.361 235 K HA 0.242 4.562 4.320 0.000 0.000 0.194 235 K C 1.112 177.691 176.600 -0.035 0.000 1.032 235 K CA 0.547 56.814 56.287 -0.033 0.000 1.048 235 K CB 0.380 32.869 32.500 -0.018 0.000 0.842 235 K HN 0.559 nan 8.250 nan 0.000 0.526 236 Q N 0.096 119.862 119.800 -0.057 0.000 2.421 236 Q HA 0.443 4.783 4.340 0.000 0.000 0.280 236 Q C -1.121 174.820 176.000 -0.099 0.000 1.085 236 Q CA -0.690 55.081 55.803 -0.054 0.000 0.807 236 Q CB 2.757 31.477 28.738 -0.029 0.000 1.405 236 Q HN 0.012 nan 8.270 nan 0.000 0.419 237 I N 2.223 122.749 120.570 -0.074 0.000 2.353 237 I HA 0.303 4.473 4.170 0.000 0.000 0.293 237 I C -0.575 175.513 176.117 -0.049 0.000 0.992 237 I CA -0.721 60.535 61.300 -0.073 0.000 1.268 237 I CB 0.904 38.918 38.000 0.022 0.000 1.387 237 I HN 0.342 nan 8.210 nan 0.000 0.478 238 I N 7.539 128.081 120.570 -0.048 0.000 2.330 238 I HA 0.421 4.591 4.170 0.000 0.000 0.289 238 I C 0.028 176.114 176.117 -0.052 0.000 1.001 238 I CA -0.381 60.890 61.300 -0.049 0.000 1.193 238 I CB 1.003 38.983 38.000 -0.033 0.000 1.345 238 I HN 0.400 nan 8.210 nan 0.000 0.461 239 I N 5.381 125.885 120.570 -0.110 0.000 2.412 239 I HA 0.350 4.520 4.170 0.000 0.000 0.296 239 I C 0.116 176.104 176.117 -0.216 0.000 0.987 239 I CA -0.348 60.870 61.300 -0.136 0.000 1.180 239 I CB 2.067 39.971 38.000 -0.161 0.000 1.340 239 I HN 0.461 nan 8.210 nan 0.000 0.455 240 T N 5.137 119.589 114.554 -0.170 0.000 2.797 240 T HA 0.731 5.081 4.350 0.000 0.000 0.279 240 T C -0.402 174.197 174.700 -0.169 0.000 0.991 240 T CA -0.560 61.418 62.100 -0.203 0.000 0.979 240 T CB 1.631 70.419 68.868 -0.132 0.000 0.943 240 T HN 0.711 nan 8.240 nan 0.000 0.444 241 A N 2.464 125.152 122.820 -0.221 0.000 2.475 241 A HA 0.774 5.094 4.320 0.000 0.000 0.301 241 A C -0.261 177.310 177.584 -0.022 0.000 1.059 241 A CA -0.829 51.166 52.037 -0.071 0.000 0.710 241 A CB 1.485 20.440 19.000 -0.075 0.000 1.288 241 A HN 0.633 nan 8.150 nan 0.000 0.408 242 T N 3.911 118.520 114.554 0.091 0.000 2.758 242 T HA 0.420 4.770 4.350 0.000 0.000 0.285 242 T C 0.170 174.959 174.700 0.150 0.000 0.981 242 T CA -0.358 61.770 62.100 0.046 0.000 0.965 242 T CB 0.483 69.368 68.868 0.029 0.000 0.927 242 T HN 0.569 nan 8.240 nan 0.000 0.448 243 M N 4.239 123.908 119.600 0.115 0.000 2.233 243 M HA 0.351 4.831 4.480 0.000 0.000 0.350 243 M C 0.318 176.673 176.300 0.092 0.000 1.176 243 M CA 0.073 55.448 55.300 0.126 0.000 1.150 243 M CB 0.596 33.228 32.600 0.052 0.000 1.530 243 M HN 0.455 nan 8.290 nan 0.000 0.459 244 M N 0.000 119.646 119.600 0.077 0.000 2.572 244 M HA 0.000 4.480 4.480 0.000 0.000 0.227 244 M CA 0.000 55.327 55.300 0.045 0.000 0.988 244 M CB 0.000 32.617 32.600 0.028 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411