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 2qpo_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGKLTVITGP MYSGKTTELL SFVEIYKLGK KKVAVFKPXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXAH VIERPEEMRK YIEEDTRGVF IDEVQFFNPS LFEVVKDLLD DATA SEQUENCE RGIDVFCAGL DLTHKQNPFE TTALLLSLAD TVIKKKAVCH RCGEYNATLT DATA SEQUENCE LKVAGGEEXX XXXXXEKYIA VCRDCYNTLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.573 174.600 -0.045 0.000 1.055 2 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 2 S CB 0.000 63.170 63.200 -0.051 0.000 0.593 3 G N 0.158 108.920 108.800 -0.062 0.000 2.539 3 G HA2 0.565 4.528 3.960 0.005 0.000 0.258 3 G HA3 0.565 4.528 3.960 0.005 0.000 0.258 3 G C -0.919 173.905 174.900 -0.126 0.000 1.202 3 G CA -0.677 44.373 45.100 -0.084 0.000 0.851 3 G HN 0.749 nan 8.290 nan 0.000 0.556 4 K N -0.447 119.850 120.400 -0.171 0.000 2.259 4 K HA 0.499 4.822 4.320 0.005 0.000 0.249 4 K C -1.115 175.268 176.600 -0.361 0.000 0.942 4 K CA -0.766 55.392 56.287 -0.216 0.000 0.816 4 K CB 2.396 34.794 32.500 -0.171 0.000 1.155 4 K HN 0.280 nan 8.250 nan 0.000 0.428 5 L N 1.510 122.535 121.223 -0.330 0.000 2.287 5 L HA 0.423 4.767 4.340 0.005 0.000 0.287 5 L C -1.093 175.551 176.870 -0.377 0.000 1.022 5 L CA 0.297 54.904 54.840 -0.388 0.000 0.814 5 L CB 1.644 43.542 42.059 -0.268 0.000 1.217 5 L HN 0.553 nan 8.230 nan 0.000 0.420 6 T N 4.731 118.971 114.554 -0.523 0.000 2.771 6 T HA 0.620 4.974 4.350 0.005 0.000 0.281 6 T C -0.662 173.913 174.700 -0.209 0.000 0.982 6 T CA -0.385 61.489 62.100 -0.378 0.000 0.978 6 T CB 1.371 69.909 68.868 -0.548 0.000 0.930 6 T HN 0.356 nan 8.240 nan 0.000 0.447 7 V N 5.002 124.857 119.914 -0.099 0.000 2.444 7 V HA 0.472 4.595 4.120 0.005 0.000 0.294 7 V C -0.289 175.818 176.094 0.022 0.000 1.022 7 V CA -0.825 61.456 62.300 -0.031 0.000 0.850 7 V CB 1.361 33.169 31.823 -0.025 0.000 0.992 7 V HN 0.798 nan 8.190 nan 0.000 0.426 8 I N 4.370 124.977 120.570 0.061 0.000 2.321 8 I HA 0.626 4.799 4.170 0.005 0.000 0.291 8 I C 0.298 176.450 176.117 0.058 0.000 0.998 8 I CA 0.386 61.743 61.300 0.095 0.000 1.227 8 I CB 1.772 39.870 38.000 0.163 0.000 1.368 8 I HN 0.664 nan 8.210 nan 0.000 0.466 9 T N 3.382 117.965 114.554 0.048 0.000 2.792 9 T HA 0.885 5.238 4.350 0.005 0.000 0.303 9 T C -0.616 174.099 174.700 0.025 0.000 1.310 9 T CA -0.039 62.075 62.100 0.023 0.000 1.007 9 T CB 1.828 70.704 68.868 0.014 0.000 1.335 9 T HN 0.991 nan 8.240 nan 0.000 0.504 10 G N 1.705 110.512 108.800 0.012 0.000 2.356 10 G HA2 0.399 4.363 3.960 0.005 0.000 0.288 10 G HA3 0.399 4.363 3.960 0.005 0.000 0.288 10 G C -3.388 171.514 174.900 0.003 0.000 1.302 10 G CA -0.447 44.661 45.100 0.013 0.000 0.887 10 G HN 0.685 nan 8.290 nan 0.000 0.521 11 P HA 0.441 nan 4.420 nan 0.000 0.293 11 P C 0.278 177.544 177.300 -0.058 0.000 1.304 11 P CA -0.566 62.536 63.100 0.004 0.000 0.767 11 P CB 0.578 32.308 31.700 0.050 0.000 1.247 12 M N -0.974 118.538 119.600 -0.146 0.000 2.250 12 M HA 0.020 4.504 4.480 0.005 0.000 0.325 12 M C 0.188 176.296 176.300 -0.320 0.000 1.084 12 M CA 0.840 55.880 55.300 -0.433 0.000 1.161 12 M CB -0.816 31.312 32.600 -0.786 0.000 1.481 12 M HN 0.428 nan 8.290 nan 0.000 0.449 13 Y N -1.086 119.252 120.300 0.064 0.000 4.177 13 Y HA -0.263 4.290 4.550 0.005 0.000 0.227 13 Y C 1.301 177.254 175.900 0.088 0.000 1.154 13 Y CA 0.358 58.504 58.100 0.077 0.000 1.887 13 Y CB -2.643 35.874 38.460 0.094 0.000 1.594 13 Y HN 0.815 nan 8.280 nan 0.000 0.668 14 S N -1.051 114.732 115.700 0.139 0.000 2.577 14 S HA 0.497 4.971 4.470 0.005 0.000 0.219 14 S C 1.513 176.191 174.600 0.130 0.000 0.962 14 S CA 0.368 58.654 58.200 0.143 0.000 0.921 14 S CB 0.969 64.228 63.200 0.098 0.000 0.789 14 S HN 1.548 nan 8.310 nan 0.000 0.497 15 G N 1.838 110.706 108.800 0.113 0.000 2.149 15 G HA2 -0.259 3.704 3.960 0.005 0.000 0.235 15 G HA3 -0.259 3.704 3.960 0.005 0.000 0.235 15 G C 0.615 175.562 174.900 0.078 0.000 1.018 15 G CA 0.366 45.522 45.100 0.093 0.000 0.728 15 G HN 0.519 nan 8.290 nan 0.000 0.508 16 K N -0.300 120.142 120.400 0.069 0.000 2.217 16 K HA -0.035 4.288 4.320 0.005 0.000 0.202 16 K C 2.785 179.433 176.600 0.081 0.000 1.051 16 K CA 1.730 58.062 56.287 0.075 0.000 0.952 16 K CB -0.159 32.368 32.500 0.046 0.000 0.736 16 K HN 0.610 nan 8.250 nan 0.000 0.453 17 T N -0.901 113.688 114.554 0.058 0.000 2.809 17 T HA -0.128 4.226 4.350 0.005 0.000 0.260 17 T C 2.289 177.014 174.700 0.042 0.000 1.039 17 T CA 1.576 63.707 62.100 0.053 0.000 1.141 17 T CB -0.820 68.070 68.868 0.037 0.000 0.869 17 T HN 0.248 nan 8.240 nan 0.000 0.437 18 T N 0.461 115.034 114.554 0.032 0.000 2.833 18 T HA -0.124 4.229 4.350 0.005 0.000 0.269 18 T C 1.886 176.583 174.700 -0.004 0.000 1.054 18 T CA 1.584 63.688 62.100 0.007 0.000 1.135 18 T CB -0.530 68.342 68.868 0.006 0.000 0.869 18 T HN 0.530 nan 8.240 nan 0.000 0.466 19 E N 1.704 121.924 120.200 0.035 0.000 2.051 19 E HA -0.109 4.245 4.350 0.005 0.000 0.192 19 E C 2.034 178.699 176.600 0.109 0.000 0.991 19 E CA 1.293 57.719 56.400 0.043 0.000 0.799 19 E CB -0.443 29.334 29.700 0.129 0.000 0.748 19 E HN 0.576 nan 8.360 nan 0.000 0.449 20 L N -0.151 121.192 121.223 0.201 0.000 2.275 20 L HA 0.019 4.362 4.340 0.005 0.000 0.215 20 L C 1.798 178.743 176.870 0.126 0.000 1.119 20 L CA 1.471 56.503 54.840 0.320 0.000 0.790 20 L CB -1.050 41.185 42.059 0.293 0.000 0.919 20 L HN 0.201 nan 8.230 nan 0.000 0.443 21 L N -0.210 121.008 121.223 -0.008 0.000 2.179 21 L HA -0.065 4.279 4.340 0.005 0.000 0.208 21 L C 2.809 179.581 176.870 -0.163 0.000 1.096 21 L CA 1.112 55.882 54.840 -0.117 0.000 0.779 21 L CB -0.739 41.264 42.059 -0.093 0.000 0.922 21 L HN 0.518 nan 8.230 nan 0.000 0.443 22 S N 0.625 116.210 115.700 -0.192 0.000 2.380 22 S HA -0.247 4.226 4.470 0.005 0.000 0.229 22 S C 1.889 176.279 174.600 -0.351 0.000 1.043 22 S CA 1.772 59.779 58.200 -0.321 0.000 1.038 22 S CB -0.328 62.585 63.200 -0.478 0.000 0.872 22 S HN 0.342 nan 8.310 nan 0.000 0.456 23 F N 1.088 120.960 119.950 -0.129 0.000 2.219 23 F HA 0.147 4.677 4.527 0.005 0.000 0.294 23 F C 2.568 178.178 175.800 -0.316 0.000 1.086 23 F CA 0.686 58.562 58.000 -0.208 0.000 1.330 23 F CB -1.006 37.723 39.000 -0.452 0.000 1.047 23 F HN 0.033 nan 8.300 nan 0.000 0.495 24 V N 0.450 120.052 119.914 -0.519 0.000 2.278 24 V HA -0.361 3.762 4.120 0.005 0.000 0.251 24 V C 2.428 178.324 176.094 -0.331 0.000 1.062 24 V CA 2.401 64.144 62.300 -0.928 0.000 1.038 24 V CB -0.699 30.627 31.823 -0.828 0.000 0.646 24 V HN 0.419 nan 8.190 nan 0.000 0.447 25 E N -0.104 119.975 120.200 -0.201 0.000 2.110 25 E HA -0.220 4.133 4.350 0.005 0.000 0.193 25 E C 2.203 178.788 176.600 -0.025 0.000 0.988 25 E CA 1.570 57.906 56.400 -0.106 0.000 0.804 25 E CB -0.174 29.461 29.700 -0.108 0.000 0.745 25 E HN 0.640 nan 8.360 nan 0.000 0.458 26 I N 0.105 120.693 120.570 0.030 0.000 2.264 26 I HA -0.292 3.881 4.170 0.005 0.000 0.248 26 I C 1.908 178.074 176.117 0.080 0.000 1.111 26 I CA 1.270 62.610 61.300 0.067 0.000 1.382 26 I CB -0.265 37.814 38.000 0.132 0.000 1.060 26 I HN 0.206 nan 8.210 nan 0.000 0.418 27 Y N 0.577 120.877 120.300 0.000 0.000 2.286 27 Y HA -0.125 4.428 4.550 0.005 0.000 0.293 27 Y C 2.540 178.446 175.900 0.010 0.000 1.124 27 Y CA 0.720 58.851 58.100 0.052 0.000 1.178 27 Y CB -0.004 38.544 38.460 0.147 0.000 1.010 27 Y HN -0.059 nan 8.280 nan 0.000 0.536 28 K N 0.474 120.935 120.400 0.103 0.000 2.025 28 K HA -0.118 4.205 4.320 0.005 0.000 0.207 28 K C 2.025 178.632 176.600 0.011 0.000 1.049 28 K CA 1.010 57.315 56.287 0.030 0.000 0.933 28 K CB -0.871 31.613 32.500 -0.027 0.000 0.714 28 K HN 0.371 nan 8.250 nan 0.000 0.438 29 L N 0.235 121.457 121.223 -0.001 0.000 2.127 29 L HA -0.144 4.200 4.340 0.005 0.000 0.211 29 L C 2.085 178.948 176.870 -0.013 0.000 1.089 29 L CA 1.425 56.257 54.840 -0.012 0.000 0.757 29 L CB -0.600 41.447 42.059 -0.020 0.000 0.899 29 L HN 0.268 nan 8.230 nan 0.000 0.434 30 G N -1.427 107.363 108.800 -0.017 0.000 3.026 30 G HA2 -0.094 3.869 3.960 0.005 0.000 0.208 30 G HA3 -0.094 3.869 3.960 0.005 0.000 0.208 30 G C 0.921 175.817 174.900 -0.007 0.000 1.169 30 G CA -0.114 44.967 45.100 -0.032 0.000 0.788 30 G HN 0.350 nan 8.290 nan 0.000 0.533 31 K N -0.747 119.660 120.400 0.012 0.000 3.129 31 K HA -0.155 4.168 4.320 0.005 0.000 0.273 31 K C -0.383 176.246 176.600 0.048 0.000 1.123 31 K CA 0.577 56.878 56.287 0.024 0.000 0.800 31 K CB -0.684 31.825 32.500 0.014 0.000 1.238 31 K HN 0.209 nan 8.250 nan 0.000 0.492 32 K N 1.417 121.866 120.400 0.081 0.000 2.123 32 K HA 0.232 4.555 4.320 0.005 0.000 0.259 32 K C -0.110 176.590 176.600 0.167 0.000 0.960 32 K CA -0.712 55.658 56.287 0.137 0.000 0.872 32 K CB 1.646 34.260 32.500 0.190 0.000 1.079 32 K HN 0.137 nan 8.250 nan 0.000 0.440 33 K N 1.218 121.713 120.400 0.158 0.000 2.276 33 K HA 0.279 4.602 4.320 0.005 0.000 0.283 33 K C -0.443 176.272 176.600 0.193 0.000 1.044 33 K CA -0.465 55.905 56.287 0.139 0.000 0.944 33 K CB 0.597 33.163 32.500 0.110 0.000 1.012 33 K HN 0.417 nan 8.250 nan 0.000 0.472 34 V N 0.364 120.378 119.914 0.167 0.000 2.914 34 V HA 0.949 5.072 4.120 0.005 0.000 0.314 34 V C -0.921 175.260 176.094 0.146 0.000 1.084 34 V CA -0.859 61.574 62.300 0.221 0.000 0.963 34 V CB 1.614 33.556 31.823 0.198 0.000 1.025 34 V HN 0.881 nan 8.190 nan 0.000 0.432 35 A N 2.810 125.734 122.820 0.174 0.000 2.343 35 A HA 0.863 5.186 4.320 0.005 0.000 0.308 35 A C -0.813 176.662 177.584 -0.181 0.000 1.092 35 A CA -0.630 51.388 52.037 -0.032 0.000 0.751 35 A CB 1.588 20.615 19.000 0.045 0.000 1.203 35 A HN 1.325 nan 8.150 nan 0.000 0.452 36 V N 2.492 122.150 119.914 -0.428 0.000 2.513 36 V HA 0.689 4.812 4.120 0.005 0.000 0.299 36 V C -0.969 174.796 176.094 -0.549 0.000 1.035 36 V CA -0.276 61.841 62.300 -0.305 0.000 0.889 36 V CB 0.991 32.682 31.823 -0.220 0.000 0.988 36 V HN 0.725 nan 8.190 nan 0.000 0.440 37 F N 3.255 123.276 119.950 0.118 0.000 2.588 37 F HA 0.753 5.284 4.527 0.005 0.000 0.310 37 F C 0.037 175.952 175.800 0.192 0.000 1.082 37 F CA -0.839 57.239 58.000 0.131 0.000 0.929 37 F CB 2.208 41.270 39.000 0.103 0.000 1.254 37 F HN 0.475 nan 8.300 nan 0.000 0.455 38 K N 1.179 121.821 120.400 0.403 0.000 2.512 38 K HA 0.767 5.091 4.320 0.005 0.000 0.263 38 K C -3.445 173.320 176.600 0.275 0.000 0.966 38 K CA -2.087 54.388 56.287 0.313 0.000 0.851 38 K CB 2.554 35.141 32.500 0.145 0.000 1.395 38 K HN 0.148 nan 8.250 nan 0.000 0.440 61 H N 1.562 120.467 119.070 -0.275 0.000 2.582 61 H HA 0.438 4.997 4.556 0.005 0.000 0.345 61 H C 0.432 175.732 175.328 -0.047 0.000 1.104 61 H CA 0.291 56.182 56.048 -0.262 0.000 1.390 61 H CB 1.771 31.141 29.762 -0.653 0.000 1.461 61 H HN 0.925 nan 8.280 nan 0.000 0.551 62 V N 3.093 123.068 119.914 0.102 0.000 2.318 62 V HA 0.446 4.569 4.120 0.005 0.000 0.271 62 V C 0.178 176.372 176.094 0.166 0.000 1.030 62 V CA -0.604 61.774 62.300 0.130 0.000 0.844 62 V CB -0.595 31.270 31.823 0.069 0.000 1.015 62 V HN 0.629 nan 8.190 nan 0.000 0.460 63 I N 1.486 122.204 120.570 0.248 0.000 2.910 63 I HA 0.692 4.865 4.170 0.005 0.000 0.310 63 I C 0.648 176.919 176.117 0.255 0.000 1.043 63 I CA -0.733 60.723 61.300 0.259 0.000 1.053 63 I CB 2.234 40.403 38.000 0.281 0.000 1.242 63 I HN 0.458 nan 8.210 nan 0.000 0.452 64 E N 1.205 121.530 120.200 0.209 0.000 2.175 64 E HA 0.222 4.576 4.350 0.005 0.000 0.195 64 E C 0.049 176.802 176.600 0.255 0.000 0.934 64 E CA 0.204 56.705 56.400 0.168 0.000 0.870 64 E CB 0.422 30.182 29.700 0.100 0.000 0.838 64 E HN 0.502 nan 8.360 nan 0.000 0.474 65 R N 0.791 121.414 120.500 0.205 0.000 2.664 65 R HA 0.206 4.549 4.340 0.005 0.000 0.286 65 R C -2.082 174.247 176.300 0.049 0.000 0.967 65 R CA -1.895 54.300 56.100 0.157 0.000 0.933 65 R CB 1.212 31.562 30.300 0.083 0.000 1.146 65 R HN -0.119 nan 8.270 nan 0.000 0.468 66 P HA -0.172 nan 4.420 nan 0.000 0.219 66 P C -0.037 177.143 177.300 -0.200 0.000 1.146 66 P CA 1.276 64.219 63.100 -0.261 0.000 0.808 66 P CB 0.283 31.857 31.700 -0.209 0.000 0.779 67 E N -0.438 119.706 120.200 -0.094 0.000 2.478 67 E HA -0.116 4.238 4.350 0.005 0.000 0.198 67 E C 1.413 177.978 176.600 -0.058 0.000 1.046 67 E CA 0.507 56.864 56.400 -0.072 0.000 0.870 67 E CB -0.432 29.248 29.700 -0.034 0.000 0.818 67 E HN 0.452 nan 8.360 nan 0.000 0.527 68 E N 0.133 120.306 120.200 -0.045 0.000 2.481 68 E HA 0.004 4.357 4.350 0.005 0.000 0.195 68 E C 1.563 178.189 176.600 0.043 0.000 1.047 68 E CA 0.224 56.640 56.400 0.027 0.000 0.867 68 E CB 0.102 29.868 29.700 0.110 0.000 0.858 68 E HN 0.340 nan 8.360 nan 0.000 0.513 69 M N 0.147 119.641 119.600 -0.176 0.000 2.175 69 M HA -0.114 4.369 4.480 0.005 0.000 0.264 69 M C 2.204 178.504 176.300 0.000 0.000 1.063 69 M CA 1.066 56.166 55.300 -0.333 0.000 1.119 69 M CB -0.231 31.887 32.600 -0.803 0.000 1.377 69 M HN -0.033 nan 8.290 nan 0.000 0.415 70 R N 1.979 122.452 120.500 -0.045 0.000 2.189 70 R HA -0.269 4.074 4.340 0.005 0.000 0.252 70 R C 1.865 178.153 176.300 -0.020 0.000 1.134 70 R CA 2.586 58.672 56.100 -0.024 0.000 0.954 70 R CB -0.736 29.536 30.300 -0.047 0.000 0.890 70 R HN 0.386 nan 8.270 nan 0.000 0.443 71 K N -1.559 118.787 120.400 -0.090 0.000 2.281 71 K HA -0.187 4.136 4.320 0.005 0.000 0.203 71 K C 0.790 177.152 176.600 -0.396 0.000 1.046 71 K CA 1.665 57.768 56.287 -0.305 0.000 0.938 71 K CB -0.053 32.133 32.500 -0.524 0.000 0.737 71 K HN 0.480 nan 8.250 nan 0.000 0.458 72 Y N -0.252 120.065 120.300 0.028 0.000 2.481 72 Y HA 0.329 4.883 4.550 0.006 0.000 0.247 72 Y C 0.021 175.976 175.900 0.093 0.000 1.151 72 Y CA -0.573 57.523 58.100 -0.006 0.000 1.238 72 Y CB 0.682 39.082 38.460 -0.100 0.000 1.179 72 Y HN -0.132 nan 8.280 nan 0.000 0.524 73 I N 0.919 121.624 120.570 0.225 0.000 2.321 73 I HA 0.281 4.454 4.170 0.005 0.000 0.291 73 I C -0.368 175.804 176.117 0.092 0.000 0.998 73 I CA -0.423 60.985 61.300 0.180 0.000 1.227 73 I CB 1.516 39.620 38.000 0.174 0.000 1.368 73 I HN 0.023 nan 8.210 nan 0.000 0.466 74 E N 3.275 123.527 120.200 0.087 0.000 2.281 74 E HA 0.191 4.545 4.350 0.005 0.000 0.257 74 E C 0.580 177.212 176.600 0.053 0.000 0.971 74 E CA -0.596 55.838 56.400 0.057 0.000 0.839 74 E CB 1.004 30.737 29.700 0.056 0.000 1.238 74 E HN 0.632 nan 8.360 nan 0.000 0.412 75 E N 0.468 120.691 120.200 0.039 0.000 2.204 75 E HA -0.203 4.150 4.350 0.005 0.000 0.195 75 E C 0.408 177.033 176.600 0.042 0.000 0.990 75 E CA 1.363 57.783 56.400 0.033 0.000 0.821 75 E CB -0.072 29.642 29.700 0.023 0.000 0.750 75 E HN 0.459 nan 8.360 nan 0.000 0.477 76 D N 0.903 121.334 120.400 0.051 0.000 2.388 76 D HA -0.000 4.643 4.640 0.005 0.000 0.221 76 D C -0.274 176.077 176.300 0.085 0.000 1.133 76 D CA -0.218 53.819 54.000 0.061 0.000 0.831 76 D CB -0.121 40.711 40.800 0.054 0.000 0.962 76 D HN -0.158 nan 8.370 nan 0.000 0.502 77 T N 1.129 115.738 114.554 0.091 0.000 2.769 77 T HA 0.167 4.521 4.350 0.005 0.000 0.293 77 T C 0.910 175.686 174.700 0.127 0.000 0.931 77 T CA -0.263 61.909 62.100 0.120 0.000 1.139 77 T CB 1.471 70.413 68.868 0.124 0.000 0.881 77 T HN -0.101 nan 8.240 nan 0.000 0.532 78 R N 1.745 122.352 120.500 0.178 0.000 2.308 78 R HA 0.343 4.686 4.340 0.005 0.000 0.202 78 R C 1.000 177.454 176.300 0.257 0.000 0.898 78 R CA -0.164 56.065 56.100 0.216 0.000 1.046 78 R CB 0.670 31.123 30.300 0.256 0.000 1.026 78 R HN 0.721 nan 8.270 nan 0.000 0.512 79 G N -0.742 108.167 108.800 0.182 0.000 2.701 79 G HA2 0.527 4.490 3.960 0.005 0.000 0.300 79 G HA3 0.527 4.490 3.960 0.005 0.000 0.300 79 G C -1.599 173.222 174.900 -0.131 0.000 1.410 79 G CA -0.292 44.746 45.100 -0.103 0.000 1.014 79 G HN -0.074 nan 8.290 nan 0.000 0.509 80 V N 1.726 121.415 119.914 -0.374 0.000 2.540 80 V HA 0.639 4.762 4.120 0.005 0.000 0.302 80 V C -1.110 174.760 176.094 -0.373 0.000 1.035 80 V CA -0.618 61.603 62.300 -0.131 0.000 0.873 80 V CB 1.336 33.178 31.823 0.031 0.000 0.992 80 V HN 0.608 nan 8.190 nan 0.000 0.428 81 F N 5.339 125.369 119.950 0.135 0.000 2.507 81 F HA 0.699 5.229 4.527 0.005 0.000 0.328 81 F C -0.148 175.758 175.800 0.176 0.000 1.136 81 F CA -0.547 57.524 58.000 0.118 0.000 0.930 81 F CB 1.643 40.641 39.000 -0.003 0.000 1.166 81 F HN 0.215 nan 8.300 nan 0.000 0.436 82 I N 2.658 123.405 120.570 0.295 0.000 2.478 82 I HA 0.324 4.497 4.170 0.005 0.000 0.287 82 I C -0.909 175.357 176.117 0.249 0.000 1.042 82 I CA -0.599 60.871 61.300 0.284 0.000 1.067 82 I CB 1.730 39.823 38.000 0.155 0.000 1.233 82 I HN 0.426 nan 8.210 nan 0.000 0.431 83 D N 4.184 124.743 120.400 0.265 0.000 2.326 83 D HA 0.283 4.926 4.640 0.005 0.000 0.251 83 D C 0.048 176.445 176.300 0.163 0.000 1.023 83 D CA -0.048 54.059 54.000 0.178 0.000 0.966 83 D CB 1.148 42.028 40.800 0.133 0.000 1.156 83 D HN 0.569 nan 8.370 nan 0.000 0.494 84 E N -0.098 120.120 120.200 0.030 0.000 2.360 84 E HA -0.178 4.175 4.350 0.005 0.000 0.238 84 E C 0.985 177.495 176.600 -0.150 0.000 1.186 84 E CA -0.142 56.190 56.400 -0.113 0.000 0.719 84 E CB -1.130 28.572 29.700 0.003 0.000 1.236 84 E HN 0.169 nan 8.360 nan 0.000 0.386 85 V N 0.962 120.856 119.914 -0.034 0.000 2.688 85 V HA -0.325 3.798 4.120 0.005 0.000 0.256 85 V C 2.756 178.809 176.094 -0.069 0.000 1.084 85 V CA 2.379 64.747 62.300 0.113 0.000 1.103 85 V CB -0.310 31.567 31.823 0.089 0.000 0.688 85 V HN 0.530 nan 8.190 nan 0.000 0.480 86 Q N -0.591 118.948 119.800 -0.435 0.000 2.181 86 Q HA -0.242 4.101 4.340 0.005 0.000 0.205 86 Q C 1.833 177.545 176.000 -0.479 0.000 0.980 86 Q CA 2.056 57.442 55.803 -0.696 0.000 0.862 86 Q CB -0.730 27.005 28.738 -1.673 0.000 0.905 86 Q HN 0.571 nan 8.270 nan 0.000 0.429 87 F N -0.125 119.654 119.950 -0.285 0.000 2.780 87 F HA 0.271 4.801 4.527 0.006 0.000 0.299 87 F C 0.536 176.184 175.800 -0.253 0.000 1.146 87 F CA -0.678 57.155 58.000 -0.278 0.000 1.428 87 F CB -0.209 38.574 39.000 -0.362 0.000 1.115 87 F HN -0.144 nan 8.300 nan 0.000 0.583 88 F N 0.423 120.433 119.950 0.100 0.000 2.371 88 F HA 0.180 4.710 4.527 0.005 0.000 0.329 88 F C 1.026 176.862 175.800 0.059 0.000 1.107 88 F CA -1.190 56.851 58.000 0.068 0.000 1.137 88 F CB 0.156 39.175 39.000 0.031 0.000 1.214 88 F HN -0.198 nan 8.300 nan 0.000 0.536 89 N N 2.734 121.598 118.700 0.273 0.000 2.492 89 N HA 0.054 4.797 4.740 0.005 0.000 0.260 89 N C -2.005 173.587 175.510 0.137 0.000 1.215 89 N CA -1.120 52.027 53.050 0.162 0.000 0.923 89 N CB 1.341 39.903 38.487 0.125 0.000 1.092 89 N HN 0.183 nan 8.380 nan 0.000 0.448 90 P HA -0.113 nan 4.420 nan 0.000 0.231 90 P C 1.085 178.439 177.300 0.089 0.000 1.154 90 P CA 0.862 64.010 63.100 0.079 0.000 0.762 90 P CB -0.009 31.712 31.700 0.034 0.000 0.790 91 S N -1.177 114.569 115.700 0.077 0.000 2.474 91 S HA -0.118 4.355 4.470 0.005 0.000 0.235 91 S C 1.731 176.363 174.600 0.053 0.000 0.997 91 S CA 0.451 58.692 58.200 0.067 0.000 0.949 91 S CB -1.292 61.932 63.200 0.039 0.000 0.766 91 S HN 0.058 nan 8.310 nan 0.000 0.517 92 L N 0.906 122.153 121.223 0.041 0.000 2.131 92 L HA 0.090 4.433 4.340 0.005 0.000 0.210 92 L C 1.958 178.835 176.870 0.012 0.000 1.092 92 L CA 1.444 56.264 54.840 -0.034 0.000 0.759 92 L CB -1.130 40.892 42.059 -0.062 0.000 0.903 92 L HN 0.351 nan 8.230 nan 0.000 0.435 93 F N 0.541 120.456 119.950 -0.059 0.000 2.087 93 F HA -0.285 4.245 4.527 0.005 0.000 0.299 93 F C 2.360 178.122 175.800 -0.063 0.000 1.100 93 F CA 2.256 60.222 58.000 -0.055 0.000 1.226 93 F CB -0.086 38.893 39.000 -0.035 0.000 0.983 93 F HN 0.203 nan 8.300 nan 0.000 0.479 94 E N -0.369 119.851 120.200 0.033 0.000 2.230 94 E HA -0.054 4.299 4.350 0.005 0.000 0.192 94 E C 2.526 179.054 176.600 -0.121 0.000 0.987 94 E CA 0.875 57.232 56.400 -0.072 0.000 0.841 94 E CB -0.510 29.210 29.700 0.033 0.000 0.783 94 E HN 0.338 nan 8.360 nan 0.000 0.481 95 V N 1.079 120.929 119.914 -0.107 0.000 2.295 95 V HA -0.215 3.909 4.120 0.005 0.000 0.246 95 V C 2.515 178.507 176.094 -0.169 0.000 1.049 95 V CA 1.370 63.589 62.300 -0.135 0.000 1.024 95 V CB -0.484 31.243 31.823 -0.159 0.000 0.648 95 V HN 0.063 nan 8.190 nan 0.000 0.447 96 V N 0.047 119.841 119.914 -0.199 0.000 2.358 96 V HA -0.278 3.846 4.120 0.005 0.000 0.246 96 V C 2.409 178.351 176.094 -0.253 0.000 1.047 96 V CA 2.319 64.485 62.300 -0.223 0.000 1.035 96 V CB -0.701 30.987 31.823 -0.225 0.000 0.658 96 V HN 0.603 nan 8.190 nan 0.000 0.452 97 K N 0.724 120.924 120.400 -0.333 0.000 2.074 97 K HA -0.305 4.018 4.320 0.005 0.000 0.209 97 K C 1.878 178.357 176.600 -0.202 0.000 1.048 97 K CA 2.428 58.519 56.287 -0.327 0.000 0.926 97 K CB -0.401 31.843 32.500 -0.427 0.000 0.713 97 K HN 0.572 nan 8.250 nan 0.000 0.444 98 D N -0.145 120.157 120.400 -0.164 0.000 2.144 98 D HA -0.142 4.501 4.640 0.005 0.000 0.200 98 D C 1.906 178.144 176.300 -0.103 0.000 0.978 98 D CA 1.084 55.015 54.000 -0.114 0.000 0.833 98 D CB 0.064 40.809 40.800 -0.093 0.000 0.961 98 D HN 0.283 nan 8.370 nan 0.000 0.470 99 L N -0.046 121.107 121.223 -0.118 0.000 2.056 99 L HA -0.116 4.227 4.340 0.005 0.000 0.207 99 L C 2.551 179.359 176.870 -0.103 0.000 1.078 99 L CA 0.633 55.414 54.840 -0.099 0.000 0.749 99 L CB -0.405 41.588 42.059 -0.109 0.000 0.901 99 L HN 0.207 nan 8.230 nan 0.000 0.433 100 L N -0.469 120.673 121.223 -0.134 0.000 2.017 100 L HA -0.242 4.101 4.340 0.005 0.000 0.208 100 L C 2.201 179.012 176.870 -0.098 0.000 1.073 100 L CA 1.181 55.942 54.840 -0.132 0.000 0.745 100 L CB -0.718 41.242 42.059 -0.164 0.000 0.894 100 L HN 0.306 nan 8.230 nan 0.000 0.432 101 D N 0.085 120.428 120.400 -0.095 0.000 2.218 101 D HA -0.141 4.502 4.640 0.005 0.000 0.204 101 D C 2.112 178.381 176.300 -0.052 0.000 0.976 101 D CA 1.063 55.020 54.000 -0.071 0.000 0.853 101 D CB -0.093 40.664 40.800 -0.071 0.000 0.939 101 D HN 0.256 nan 8.370 nan 0.000 0.481 102 R N -0.625 119.844 120.500 -0.051 0.000 2.310 102 R HA 0.202 4.545 4.340 0.005 0.000 0.202 102 R C 1.158 177.444 176.300 -0.024 0.000 0.933 102 R CA 0.499 56.579 56.100 -0.034 0.000 1.054 102 R CB 0.414 30.695 30.300 -0.031 0.000 0.985 102 R HN 0.141 nan 8.270 nan 0.000 0.489 103 G N 1.007 109.788 108.800 -0.032 0.000 2.141 103 G HA2 -0.256 3.707 3.960 0.005 0.000 0.242 103 G HA3 -0.256 3.707 3.960 0.005 0.000 0.242 103 G C 0.086 174.981 174.900 -0.009 0.000 0.982 103 G CA -0.353 44.735 45.100 -0.019 0.000 0.662 103 G HN 0.223 nan 8.290 nan 0.000 0.527 104 I N 1.641 122.195 120.570 -0.026 0.000 2.331 104 I HA 0.294 4.467 4.170 0.005 0.000 0.292 104 I C -0.302 175.769 176.117 -0.075 0.000 0.998 104 I CA -0.873 60.416 61.300 -0.018 0.000 1.267 104 I CB 0.996 38.986 38.000 -0.016 0.000 1.386 104 I HN -0.063 nan 8.210 nan 0.000 0.476 105 D N 6.040 126.407 120.400 -0.056 0.000 2.350 105 D HA 0.286 4.929 4.640 0.005 0.000 0.249 105 D C -0.425 175.660 176.300 -0.359 0.000 1.119 105 D CA 0.079 53.965 54.000 -0.189 0.000 0.886 105 D CB 2.028 42.826 40.800 -0.003 0.000 1.195 105 D HN 0.051 nan 8.370 nan 0.000 0.437 106 V N 3.094 122.675 119.914 -0.556 0.000 2.588 106 V HA 0.421 4.544 4.120 0.005 0.000 0.304 106 V C -0.618 175.028 176.094 -0.747 0.000 1.042 106 V CA -0.775 61.225 62.300 -0.499 0.000 0.877 106 V CB 1.211 32.844 31.823 -0.317 0.000 0.996 106 V HN 0.330 nan 8.190 nan 0.000 0.425 107 F N 2.817 122.467 119.950 -0.499 0.000 2.493 107 F HA 0.624 5.154 4.527 0.005 0.000 0.329 107 F C 0.066 175.780 175.800 -0.144 0.000 1.126 107 F CA -0.534 57.259 58.000 -0.345 0.000 0.937 107 F CB 1.686 40.473 39.000 -0.354 0.000 1.146 107 F HN 0.343 nan 8.300 nan 0.000 0.442 108 C N 2.750 122.081 119.300 0.052 0.000 2.441 108 C HA 0.883 5.346 4.460 0.005 0.000 0.318 108 C C -0.025 175.018 174.990 0.090 0.000 1.222 108 C CA -0.783 58.276 59.018 0.069 0.000 1.474 108 C CB 0.732 28.477 27.740 0.009 0.000 2.125 108 C HN 0.925 nan 8.230 nan 0.000 0.479 109 A N 2.447 125.330 122.820 0.105 0.000 2.342 109 A HA 0.999 5.322 4.320 0.005 0.000 0.323 109 A C -0.042 177.546 177.584 0.006 0.000 1.125 109 A CA -0.002 52.078 52.037 0.071 0.000 0.785 109 A CB 1.047 20.104 19.000 0.095 0.000 1.221 109 A HN 1.420 nan 8.150 nan 0.000 0.463 110 G N 0.276 109.049 108.800 -0.044 0.000 2.559 110 G HA2 0.519 4.482 3.960 0.005 0.000 0.291 110 G HA3 0.519 4.482 3.960 0.005 0.000 0.291 110 G C -1.323 173.478 174.900 -0.164 0.000 1.424 110 G CA -0.846 44.159 45.100 -0.158 0.000 0.786 110 G HN 0.720 nan 8.290 nan 0.000 0.485 111 L N 0.901 121.948 121.223 -0.294 0.000 2.397 111 L HA 0.268 4.611 4.340 0.005 0.000 0.271 111 L C 1.087 177.960 176.870 0.004 0.000 1.148 111 L CA -0.709 54.034 54.840 -0.161 0.000 0.825 111 L CB 1.136 43.065 42.059 -0.217 0.000 1.117 111 L HN 0.794 nan 8.230 nan 0.000 0.456 112 D N 2.044 122.496 120.400 0.086 0.000 2.216 112 D HA 0.066 4.709 4.640 0.005 0.000 0.208 112 D C 0.289 176.695 176.300 0.177 0.000 0.960 112 D CA 0.779 54.847 54.000 0.114 0.000 0.861 112 D CB 0.168 40.995 40.800 0.044 0.000 0.985 112 D HN 0.243 nan 8.370 nan 0.000 0.493 113 L N 0.367 121.685 121.223 0.158 0.000 2.371 113 L HA 0.427 4.770 4.340 0.005 0.000 0.262 113 L C 0.244 177.105 176.870 -0.016 0.000 1.006 113 L CA -1.061 53.779 54.840 0.000 0.000 0.818 113 L CB 2.316 44.348 42.059 -0.046 0.000 1.354 113 L HN -0.075 nan 8.230 nan 0.000 0.415 114 T N -3.893 110.447 114.554 -0.357 0.000 2.788 114 T HA 0.082 4.436 4.350 0.005 0.000 0.287 114 T C 1.310 175.965 174.700 -0.075 0.000 1.007 114 T CA -0.198 61.704 62.100 -0.329 0.000 1.005 114 T CB 0.527 69.043 68.868 -0.587 0.000 1.012 114 T HN 0.811 nan 8.240 nan 0.000 0.530 115 H N 0.431 119.559 119.070 0.097 0.000 2.518 115 H HA -0.008 4.551 4.556 0.005 0.000 0.292 115 H C 0.902 176.363 175.328 0.221 0.000 1.068 115 H CA 1.088 57.265 56.048 0.216 0.000 1.275 115 H CB -0.154 29.815 29.762 0.344 0.000 1.375 115 H HN 0.677 nan 8.280 nan 0.000 0.563 116 K N 0.514 120.742 120.400 -0.286 0.000 2.387 116 K HA 0.047 4.370 4.320 0.005 0.000 0.198 116 K C 0.169 176.736 176.600 -0.054 0.000 1.022 116 K CA -0.049 56.172 56.287 -0.110 0.000 1.128 116 K CB 0.562 32.921 32.500 -0.235 0.000 0.853 116 K HN 0.229 nan 8.250 nan 0.000 0.523 117 Q N 0.568 120.315 119.800 -0.088 0.000 2.494 117 Q HA -0.196 4.147 4.340 0.005 0.000 0.272 117 Q C -1.231 174.672 176.000 -0.163 0.000 1.145 117 Q CA 0.335 56.046 55.803 -0.153 0.000 0.943 117 Q CB -1.567 27.034 28.738 -0.228 0.000 1.338 117 Q HN 0.472 nan 8.270 nan 0.000 0.492 118 N N 0.587 119.161 118.700 -0.211 0.000 2.466 118 N HA 0.453 5.196 4.740 0.005 0.000 0.294 118 N C -2.726 172.625 175.510 -0.264 0.000 1.129 118 N CA -1.713 51.209 53.050 -0.214 0.000 0.931 118 N CB 1.171 39.527 38.487 -0.219 0.000 1.193 118 N HN -0.106 nan 8.380 nan 0.000 0.500 119 P HA 0.072 nan 4.420 nan 0.000 0.271 119 P C -0.956 176.235 177.300 -0.181 0.000 1.216 119 P CA 0.067 63.087 63.100 -0.132 0.000 0.776 119 P CB 0.316 31.976 31.700 -0.066 0.000 0.881 120 F N 1.444 121.358 119.950 -0.061 0.000 2.445 120 F HA 0.108 4.638 4.527 0.005 0.000 0.359 120 F C 1.994 177.768 175.800 -0.044 0.000 1.101 120 F CA 0.353 58.318 58.000 -0.058 0.000 1.177 120 F CB 0.350 39.296 39.000 -0.091 0.000 1.110 120 F HN 0.486 nan 8.300 nan 0.000 0.522 121 E N 1.638 121.920 120.200 0.136 0.000 2.049 121 E HA -0.230 4.123 4.350 0.005 0.000 0.198 121 E C 1.668 178.307 176.600 0.065 0.000 1.007 121 E CA 2.210 58.648 56.400 0.063 0.000 0.809 121 E CB 0.169 29.893 29.700 0.041 0.000 0.749 121 E HN 0.770 nan 8.360 nan 0.000 0.450 122 T N -0.076 114.535 114.554 0.097 0.000 2.746 122 T HA -0.134 4.219 4.350 0.005 0.000 0.267 122 T C 1.880 176.625 174.700 0.074 0.000 1.039 122 T CA 1.730 63.882 62.100 0.087 0.000 1.142 122 T CB -0.471 68.462 68.868 0.109 0.000 0.866 122 T HN 0.249 nan 8.240 nan 0.000 0.444 123 T N 1.930 116.524 114.554 0.066 0.000 2.821 123 T HA 0.020 4.374 4.350 0.005 0.000 0.267 123 T C 2.414 177.144 174.700 0.050 0.000 1.046 123 T CA 1.063 63.191 62.100 0.046 0.000 1.139 123 T CB -0.474 68.414 68.868 0.034 0.000 0.871 123 T HN 0.437 nan 8.240 nan 0.000 0.454 124 A N 1.228 124.077 122.820 0.049 0.000 1.930 124 A HA 0.042 4.365 4.320 0.005 0.000 0.217 124 A C 2.130 179.722 177.584 0.012 0.000 1.175 124 A CA 1.030 53.079 52.037 0.021 0.000 0.627 124 A CB -0.634 18.368 19.000 0.002 0.000 0.815 124 A HN 0.317 nan 8.150 nan 0.000 0.443 125 L N -0.374 120.852 121.223 0.006 0.000 2.056 125 L HA -0.061 4.282 4.340 0.005 0.000 0.207 125 L C 2.397 179.387 176.870 0.200 0.000 1.078 125 L CA 1.358 56.189 54.840 -0.015 0.000 0.749 125 L CB -0.991 40.982 42.059 -0.143 0.000 0.901 125 L HN 0.352 nan 8.230 nan 0.000 0.433 126 L N -1.628 119.700 121.223 0.175 0.000 2.217 126 L HA -0.167 4.176 4.340 0.005 0.000 0.211 126 L C 2.342 179.259 176.870 0.078 0.000 1.107 126 L CA 0.594 55.521 54.840 0.145 0.000 0.783 126 L CB -0.318 41.783 42.059 0.069 0.000 0.919 126 L HN 0.249 nan 8.230 nan 0.000 0.442 127 L N -1.105 120.154 121.223 0.059 0.000 2.109 127 L HA -0.136 4.207 4.340 0.005 0.000 0.207 127 L C 2.676 179.570 176.870 0.040 0.000 1.086 127 L CA 0.886 55.745 54.840 0.031 0.000 0.760 127 L CB -0.397 41.675 42.059 0.021 0.000 0.910 127 L HN 0.191 nan 8.230 nan 0.000 0.437 128 S N 0.058 115.797 115.700 0.065 0.000 2.400 128 S HA -0.175 4.298 4.470 0.005 0.000 0.232 128 S C 1.856 176.519 174.600 0.105 0.000 1.025 128 S CA 1.166 59.411 58.200 0.076 0.000 0.993 128 S CB -0.214 63.031 63.200 0.074 0.000 0.808 128 S HN 0.345 nan 8.310 nan 0.000 0.478 129 L N 0.830 122.144 121.223 0.151 0.000 2.375 129 L HA 0.238 4.581 4.340 0.005 0.000 0.215 129 L C 1.106 177.956 176.870 -0.034 0.000 1.108 129 L CA -0.088 54.789 54.840 0.062 0.000 0.830 129 L CB -0.546 41.497 42.059 -0.026 0.000 0.959 129 L HN 0.254 nan 8.230 nan 0.000 0.457 130 A N -0.098 122.705 122.820 -0.028 0.000 2.483 130 A HA -0.051 4.273 4.320 0.005 0.000 0.238 130 A C 0.807 178.347 177.584 -0.075 0.000 1.070 130 A CA 0.020 52.012 52.037 -0.074 0.000 0.770 130 A CB 0.128 19.092 19.000 -0.060 0.000 1.008 130 A HN 0.320 nan 8.150 nan 0.000 0.497 131 D N 0.128 120.463 120.400 -0.108 0.000 2.213 131 D HA 0.013 4.656 4.640 0.005 0.000 0.205 131 D C -0.078 176.182 176.300 -0.068 0.000 0.961 131 D CA 1.444 55.391 54.000 -0.089 0.000 0.853 131 D CB 0.276 41.007 40.800 -0.114 0.000 0.967 131 D HN 0.516 nan 8.370 nan 0.000 0.496 132 T N 0.665 115.170 114.554 -0.082 0.000 2.991 132 T HA 0.357 4.710 4.350 0.005 0.000 0.303 132 T C -0.579 174.096 174.700 -0.041 0.000 1.015 132 T CA -0.500 61.569 62.100 -0.052 0.000 1.007 132 T CB 2.983 71.812 68.868 -0.065 0.000 1.034 132 T HN -0.334 nan 8.240 nan 0.000 0.446 133 V N 4.792 124.702 119.914 -0.007 0.000 2.417 133 V HA 0.533 4.656 4.120 0.005 0.000 0.291 133 V C -0.284 175.833 176.094 0.038 0.000 1.024 133 V CA -0.752 61.553 62.300 0.009 0.000 0.861 133 V CB 1.467 33.295 31.823 0.008 0.000 0.985 133 V HN 0.784 nan 8.190 nan 0.000 0.436 134 I N 5.615 126.221 120.570 0.059 0.000 2.330 134 I HA 0.392 4.565 4.170 0.005 0.000 0.289 134 I C 0.075 176.236 176.117 0.073 0.000 1.001 134 I CA -0.616 60.739 61.300 0.091 0.000 1.193 134 I CB 1.228 39.320 38.000 0.153 0.000 1.345 134 I HN 0.377 nan 8.210 nan 0.000 0.461 135 K N 7.014 127.449 120.400 0.058 0.000 2.267 135 K HA 0.344 4.668 4.320 0.005 0.000 0.282 135 K C -0.486 176.143 176.600 0.048 0.000 1.078 135 K CA -0.691 55.620 56.287 0.041 0.000 0.903 135 K CB 1.207 33.720 32.500 0.021 0.000 1.111 135 K HN 0.352 nan 8.250 nan 0.000 0.475 136 K N 2.803 123.235 120.400 0.053 0.000 2.143 136 K HA 0.333 4.656 4.320 0.005 0.000 0.272 136 K C 0.195 176.811 176.600 0.027 0.000 1.001 136 K CA -0.509 55.818 56.287 0.066 0.000 0.915 136 K CB 1.651 34.206 32.500 0.090 0.000 1.047 136 K HN 0.331 nan 8.250 nan 0.000 0.458 137 K N 0.729 121.130 120.400 0.002 0.000 2.156 137 K HA 0.608 4.931 4.320 0.005 0.000 0.250 137 K C -0.424 176.213 176.600 0.061 0.000 0.955 137 K CA -0.745 55.484 56.287 -0.096 0.000 0.855 137 K CB 2.041 34.262 32.500 -0.466 0.000 1.101 137 K HN 0.687 nan 8.250 nan 0.000 0.434 138 A N 1.255 124.125 122.820 0.083 0.000 2.284 138 A HA 0.523 4.846 4.320 0.005 0.000 0.317 138 A C -0.555 177.158 177.584 0.214 0.000 1.120 138 A CA -0.691 51.468 52.037 0.203 0.000 0.900 138 A CB 0.847 19.981 19.000 0.224 0.000 1.319 138 A HN 0.408 nan 8.150 nan 0.000 0.494 139 V N 0.386 120.448 119.914 0.246 0.000 2.508 139 V HA 0.110 4.233 4.120 0.005 0.000 0.281 139 V C 0.648 176.840 176.094 0.163 0.000 1.041 139 V CA -0.396 62.025 62.300 0.202 0.000 1.016 139 V CB 0.606 32.520 31.823 0.151 0.000 0.984 139 V HN 0.894 nan 8.190 nan 0.000 0.478 140 C N 6.392 125.772 119.300 0.133 0.000 2.651 140 C HA 0.047 4.510 4.460 0.005 0.000 0.410 140 C C 2.045 177.118 174.990 0.138 0.000 1.372 140 C CA -0.296 58.804 59.018 0.137 0.000 1.707 140 C CB -1.171 26.632 27.740 0.105 0.000 2.501 140 C HN 1.045 nan 8.230 nan 0.000 0.598 141 H N 4.079 123.196 119.070 0.079 0.000 2.457 141 H HA -0.098 4.461 4.556 0.005 0.000 0.297 141 H C 2.262 177.613 175.328 0.038 0.000 1.092 141 H CA 2.332 58.411 56.048 0.052 0.000 1.309 141 H CB 0.164 29.961 29.762 0.059 0.000 1.382 141 H HN 0.827 nan 8.280 nan 0.000 0.535 142 R N -0.061 120.526 120.500 0.144 0.000 2.062 142 R HA -0.038 4.305 4.340 0.005 0.000 0.218 142 R C 2.720 179.041 176.300 0.035 0.000 1.161 142 R CA 1.270 57.422 56.100 0.088 0.000 0.994 142 R CB -0.356 30.007 30.300 0.105 0.000 0.888 142 R HN 0.384 nan 8.270 nan 0.000 0.442 143 C N -1.268 118.061 119.300 0.047 0.000 2.780 143 C HA 0.530 4.993 4.460 0.005 0.000 0.267 143 C C 1.524 176.531 174.990 0.029 0.000 1.266 143 C CA 0.038 59.076 59.018 0.035 0.000 1.709 143 C CB 0.016 27.781 27.740 0.043 0.000 1.975 143 C HN 0.759 nan 8.230 nan 0.000 0.582 144 G N 0.440 109.259 108.800 0.031 0.000 2.195 144 G HA2 -0.166 3.797 3.960 0.005 0.000 0.246 144 G HA3 -0.166 3.797 3.960 0.005 0.000 0.246 144 G C -0.181 174.755 174.900 0.059 0.000 0.984 144 G CA 0.403 45.520 45.100 0.027 0.000 0.633 144 G HN 0.605 nan 8.290 nan 0.000 0.525 145 E N -0.627 119.616 120.200 0.072 0.000 2.345 145 E HA 0.362 4.716 4.350 0.005 0.000 0.259 145 E C -0.274 176.418 176.600 0.153 0.000 1.117 145 E CA -0.833 55.626 56.400 0.098 0.000 0.913 145 E CB 0.575 30.319 29.700 0.073 0.000 1.057 145 E HN 0.222 nan 8.360 nan 0.000 0.432 146 Y N 3.857 124.177 120.300 0.034 0.000 2.570 146 Y HA 0.093 4.646 4.550 0.004 0.000 0.336 146 Y C 0.215 176.141 175.900 0.044 0.000 1.284 146 Y CA -0.423 57.701 58.100 0.040 0.000 1.761 146 Y CB -0.869 37.611 38.460 0.033 0.000 1.724 146 Y HN 0.407 nan 8.280 nan 0.000 0.455 147 N N 1.979 120.598 118.700 -0.135 0.000 1.926 147 N HA 0.087 4.830 4.740 0.005 0.000 0.221 147 N C -0.907 174.558 175.510 -0.076 0.000 1.410 147 N CA 0.222 53.183 53.050 -0.149 0.000 0.711 147 N CB -0.574 37.884 38.487 -0.049 0.000 1.126 147 N HN 0.304 nan 8.380 nan 0.000 0.546 148 A N 0.724 123.525 122.820 -0.032 0.000 2.404 148 A HA 0.543 4.867 4.320 0.005 0.000 0.273 148 A C 1.131 178.722 177.584 0.011 0.000 1.144 148 A CA 0.472 52.529 52.037 0.033 0.000 0.806 148 A CB 0.192 19.254 19.000 0.103 0.000 1.080 148 A HN 0.424 nan 8.150 nan 0.000 0.509 149 T N 0.361 114.926 114.554 0.018 0.000 2.975 149 T HA 0.427 4.780 4.350 0.005 0.000 0.257 149 T C 0.288 175.000 174.700 0.020 0.000 1.003 149 T CA 0.071 62.172 62.100 0.002 0.000 0.932 149 T CB -0.425 68.429 68.868 -0.024 0.000 1.087 149 T HN 0.377 nan 8.240 nan 0.000 0.512 150 L N 0.981 122.240 121.223 0.060 0.000 2.301 150 L HA 0.696 5.040 4.340 0.005 0.000 0.264 150 L C -0.601 176.376 176.870 0.178 0.000 1.016 150 L CA -1.081 53.810 54.840 0.085 0.000 0.821 150 L CB 2.328 44.405 42.059 0.030 0.000 1.346 150 L HN -0.084 nan 8.230 nan 0.000 0.429 151 T N 2.010 116.694 114.554 0.217 0.000 2.823 151 T HA 0.670 5.023 4.350 0.005 0.000 0.279 151 T C -1.038 173.893 174.700 0.386 0.000 0.998 151 T CA -0.368 61.888 62.100 0.259 0.000 0.994 151 T CB 1.922 70.898 68.868 0.180 0.000 0.960 151 T HN 0.259 nan 8.240 nan 0.000 0.448 152 L N 2.277 123.690 121.223 0.317 0.000 2.401 152 L HA 0.598 4.942 4.340 0.005 0.000 0.266 152 L C -0.581 176.375 176.870 0.144 0.000 0.991 152 L CA -0.677 54.286 54.840 0.205 0.000 0.818 152 L CB 1.822 43.854 42.059 -0.046 0.000 1.321 152 L HN 0.456 nan 8.230 nan 0.000 0.413 153 K N 3.912 124.326 120.400 0.023 0.000 2.276 153 K HA 0.638 4.961 4.320 0.005 0.000 0.285 153 K C -0.986 175.481 176.600 -0.220 0.000 1.062 153 K CA -0.479 55.632 56.287 -0.294 0.000 0.918 153 K CB 0.874 33.004 32.500 -0.616 0.000 1.055 153 K HN 0.598 nan 8.250 nan 0.000 0.477 154 V N 0.304 120.081 119.914 -0.229 0.000 3.102 154 V HA 0.719 4.842 4.120 0.005 0.000 0.312 154 V C -0.390 175.609 176.094 -0.159 0.000 1.135 154 V CA -1.263 60.937 62.300 -0.166 0.000 1.022 154 V CB 1.399 33.142 31.823 -0.133 0.000 1.056 154 V HN 0.819 nan 8.190 nan 0.000 0.436 155 A N 1.010 123.762 122.820 -0.112 0.000 2.546 155 A HA 0.508 4.831 4.320 0.005 0.000 0.243 155 A C 1.157 178.692 177.584 -0.083 0.000 1.063 155 A CA 0.505 52.488 52.037 -0.090 0.000 0.757 155 A CB -0.208 18.755 19.000 -0.062 0.000 0.991 155 A HN 2.099 nan 8.150 nan 0.000 0.503 156 G N 1.799 110.551 108.800 -0.080 0.000 3.518 156 G HA2 0.345 4.308 3.960 0.005 0.000 0.273 156 G HA3 0.345 4.308 3.960 0.005 0.000 0.273 156 G C 0.937 175.815 174.900 -0.037 0.000 1.199 156 G CA 0.593 45.654 45.100 -0.064 0.000 0.899 156 G HN 1.098 nan 8.290 nan 0.000 0.533 157 G N 0.025 108.807 108.800 -0.029 0.000 2.498 157 G HA2 0.048 4.011 3.960 0.005 0.000 0.219 157 G HA3 0.048 4.011 3.960 0.005 0.000 0.219 157 G C 0.575 175.470 174.900 -0.008 0.000 1.119 157 G CA 0.232 45.322 45.100 -0.018 0.000 0.766 157 G HN 0.482 nan 8.290 nan 0.000 0.552 158 E N -1.147 119.052 120.200 -0.002 0.000 2.336 158 E HA 0.608 4.961 4.350 0.005 0.000 0.267 158 E C -0.882 175.729 176.600 0.018 0.000 0.906 158 E CA -0.607 55.799 56.400 0.009 0.000 0.781 158 E CB 2.497 32.208 29.700 0.018 0.000 1.261 158 E HN 0.187 nan 8.360 nan 0.000 0.436 168 K N 0.671 120.902 120.400 -0.282 0.000 2.480 168 K HA 0.641 4.964 4.320 0.005 0.000 0.258 168 K C -1.296 175.090 176.600 -0.357 0.000 0.990 168 K CA -0.808 55.328 56.287 -0.250 0.000 0.857 168 K CB 1.578 34.014 32.500 -0.106 0.000 1.384 168 K HN 0.358 nan 8.250 nan 0.000 0.446 169 Y N 1.406 121.715 120.300 0.015 0.000 2.330 169 Y HA 0.459 5.012 4.550 0.005 0.000 0.336 169 Y C 0.167 176.141 175.900 0.123 0.000 1.036 169 Y CA -0.883 57.250 58.100 0.054 0.000 1.125 169 Y CB 1.519 40.033 38.460 0.090 0.000 1.194 169 Y HN 0.526 nan 8.280 nan 0.000 0.469 170 I N 0.009 120.715 120.570 0.227 0.000 2.828 170 I HA 0.976 5.149 4.170 0.005 0.000 0.302 170 I C -0.948 175.325 176.117 0.261 0.000 1.101 170 I CA -1.345 60.040 61.300 0.142 0.000 1.031 170 I CB 2.210 40.045 38.000 -0.275 0.000 1.231 170 I HN 0.554 nan 8.210 nan 0.000 0.427 171 A N 4.495 127.514 122.820 0.333 0.000 2.290 171 A HA 0.810 5.134 4.320 0.005 0.000 0.310 171 A C -0.247 177.479 177.584 0.238 0.000 1.202 171 A CA -0.436 51.773 52.037 0.286 0.000 0.837 171 A CB 0.874 20.072 19.000 0.330 0.000 1.139 171 A HN 1.129 nan 8.150 nan 0.000 0.509 172 V N -0.037 120.002 119.914 0.208 0.000 3.078 172 V HA 0.683 4.807 4.120 0.005 0.000 0.311 172 V C 0.395 176.581 176.094 0.154 0.000 1.138 172 V CA -0.990 61.423 62.300 0.188 0.000 1.007 172 V CB 0.429 32.373 31.823 0.201 0.000 1.045 172 V HN 1.464 nan 8.190 nan 0.000 0.432 173 C N 1.949 121.322 119.300 0.121 0.000 2.633 173 C HA 0.552 5.015 4.460 0.005 0.000 0.345 173 C C 2.013 177.070 174.990 0.112 0.000 1.384 173 C CA 0.192 59.261 59.018 0.084 0.000 2.418 173 C CB 0.324 28.098 27.740 0.057 0.000 2.425 173 C HN 1.215 nan 8.230 nan 0.000 0.705 174 R N 0.497 121.035 120.500 0.063 0.000 2.073 174 R HA -0.114 4.229 4.340 0.005 0.000 0.234 174 R C 1.735 178.096 176.300 0.102 0.000 1.134 174 R CA 2.330 58.462 56.100 0.054 0.000 0.952 174 R CB -0.521 29.773 30.300 -0.009 0.000 0.850 174 R HN 0.853 nan 8.270 nan 0.000 0.433 175 D N 0.169 120.613 120.400 0.075 0.000 2.133 175 D HA -0.207 4.437 4.640 0.005 0.000 0.192 175 D C 1.904 178.263 176.300 0.098 0.000 1.001 175 D CA 1.580 55.624 54.000 0.075 0.000 0.844 175 D CB -0.458 40.374 40.800 0.054 0.000 0.944 175 D HN 0.360 nan 8.370 nan 0.000 0.447 176 C N -0.163 119.203 119.300 0.110 0.000 2.467 176 C HA -0.078 4.385 4.460 0.005 0.000 0.279 176 C C 2.480 177.547 174.990 0.127 0.000 1.347 176 C CA -0.401 58.680 59.018 0.105 0.000 1.748 176 C CB -1.182 26.619 27.740 0.101 0.000 1.977 176 C HN 0.362 nan 8.230 nan 0.000 0.501 177 Y N 2.697 123.024 120.300 0.045 0.000 2.114 177 Y HA -0.235 4.318 4.550 0.005 0.000 0.282 177 Y C 2.338 178.259 175.900 0.035 0.000 1.165 177 Y CA 2.001 60.128 58.100 0.044 0.000 1.148 177 Y CB -0.324 38.161 38.460 0.042 0.000 0.972 177 Y HN 0.322 nan 8.280 nan 0.000 0.504 178 N N -0.870 118.005 118.700 0.291 0.000 2.244 178 N HA -0.126 4.618 4.740 0.005 0.000 0.183 178 N C 1.703 177.263 175.510 0.083 0.000 1.016 178 N CA 1.704 54.869 53.050 0.191 0.000 0.866 178 N CB -0.530 38.046 38.487 0.148 0.000 0.980 178 N HN 0.381 nan 8.380 nan 0.000 0.430 179 T N 1.283 115.874 114.554 0.062 0.000 2.770 179 T HA 0.072 4.425 4.350 0.005 0.000 0.263 179 T C 2.049 176.749 174.700 -0.000 0.000 1.039 179 T CA 0.669 62.787 62.100 0.031 0.000 1.142 179 T CB -0.056 68.833 68.868 0.035 0.000 0.868 179 T HN 0.123 nan 8.240 nan 0.000 0.435 180 L N 0.201 121.408 121.223 -0.027 0.000 2.270 180 L HA 0.247 4.591 4.340 0.005 0.000 0.210 180 L C 1.323 178.120 176.870 -0.121 0.000 1.104 180 L CA 0.420 55.219 54.840 -0.067 0.000 0.804 180 L CB -0.437 41.580 42.059 -0.072 0.000 0.937 180 L HN 0.178 nan 8.230 nan 0.000 0.450 181 K N 0.000 120.288 120.400 -0.186 0.000 2.780 181 K HA 0.000 4.323 4.320 0.005 0.000 0.191 181 K CA 0.000 56.120 56.287 -0.277 0.000 0.838 181 K CB 0.000 nan 32.500 nan 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543