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 3e2i_1_A DATA FIRST_RESID 7 DATA SEQUENCE SGWIECITGS XFSGKSEELI RRLRRGIYAK QKVVVFKPAX XXXXXXXXXX DATA SEQUENCE SHNGNAIEAI NISKASEIXT HDLTNVDVIG IDEVQFFDDE IVSIVEKLSA DATA SEQUENCE DGHRVIVAGL DXDFRGEPFE PXPKLXAVSE QVTKLQAVCA VCGSSSSRTQ DATA SEQUENCE RLINGKPAKI DDPIILVGAN ESYEPRCRAH HIVAPS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.740 174.600 0.233 0.000 1.055 7 S CA 0.000 58.272 58.200 0.119 0.000 1.107 7 S CB 0.000 63.258 63.200 0.097 0.000 0.593 8 G N -0.383 108.526 108.800 0.182 0.000 2.511 8 G HA2 0.781 4.746 3.960 0.008 0.000 0.316 8 G HA3 0.781 4.746 3.960 0.008 0.000 0.316 8 G C -0.902 174.222 174.900 0.374 0.000 1.210 8 G CA -0.381 44.830 45.100 0.185 0.000 0.969 8 G HN 1.601 nan 8.290 nan 0.000 0.492 9 W N -1.245 120.073 121.300 0.029 0.000 2.959 9 W HA 0.703 5.368 4.660 0.007 0.000 0.358 9 W C -1.828 174.709 176.519 0.031 0.000 1.228 9 W CA -1.307 56.053 57.345 0.025 0.000 1.183 9 W CB 0.871 30.343 29.460 0.019 0.000 1.467 9 W HN 0.458 nan 8.180 nan 0.000 0.578 10 I N 1.952 122.639 120.570 0.196 0.000 2.465 10 I HA 0.347 4.522 4.170 0.008 0.000 0.291 10 I C -0.589 175.636 176.117 0.180 0.000 1.014 10 I CA -1.046 60.296 61.300 0.071 0.000 1.093 10 I CB 1.914 39.952 38.000 0.062 0.000 1.267 10 I HN 0.427 nan 8.210 nan 0.000 0.431 11 E N 4.605 124.869 120.200 0.106 0.000 2.187 11 E HA 0.418 4.772 4.350 0.008 0.000 0.268 11 E C -1.510 175.134 176.600 0.073 0.000 0.896 11 E CA -0.661 55.822 56.400 0.139 0.000 0.766 11 E CB 2.513 32.314 29.700 0.168 0.000 1.142 11 E HN 0.500 nan 8.360 nan 0.000 0.408 12 C N 5.000 124.344 119.300 0.072 0.000 2.298 12 C HA 0.555 5.020 4.460 0.008 0.000 0.323 12 C C -0.575 174.442 174.990 0.045 0.000 1.284 12 C CA -0.442 58.606 59.018 0.051 0.000 1.577 12 C CB -0.730 27.040 27.740 0.049 0.000 2.249 12 C HN 0.689 nan 8.230 nan 0.000 0.497 13 I N 5.718 126.308 120.570 0.034 0.000 2.355 13 I HA 0.463 4.638 4.170 0.008 0.000 0.288 13 I C 0.415 176.544 176.117 0.020 0.000 0.999 13 I CA 0.350 61.667 61.300 0.029 0.000 1.163 13 I CB 1.810 39.825 38.000 0.024 0.000 1.316 13 I HN 0.646 nan 8.210 nan 0.000 0.454 14 T N 3.520 118.088 114.554 0.022 0.000 2.804 14 T HA 0.934 5.289 4.350 0.008 0.000 0.290 14 T C -0.526 174.186 174.700 0.021 0.000 1.099 14 T CA -0.042 62.069 62.100 0.019 0.000 1.011 14 T CB 1.974 70.858 68.868 0.027 0.000 1.291 14 T HN 1.000 nan 8.240 nan 0.000 0.523 15 G N 1.030 109.843 108.800 0.022 0.000 2.359 15 G HA2 0.358 4.322 3.960 0.008 0.000 0.303 15 G HA3 0.358 4.322 3.960 0.008 0.000 0.303 15 G C -0.297 174.619 174.900 0.026 0.000 1.293 15 G CA 0.087 45.204 45.100 0.028 0.000 0.964 15 G HN 1.388 nan 8.290 nan 0.000 0.531 19 S N -0.714 115.052 115.700 0.110 0.000 2.558 19 S HA 0.417 4.892 4.470 0.008 0.000 0.217 19 S C 1.771 176.404 174.600 0.054 0.000 0.975 19 S CA 0.645 58.894 58.200 0.082 0.000 0.912 19 S CB 0.358 63.591 63.200 0.056 0.000 0.776 19 S HN 1.063 nan 8.310 nan 0.000 0.526 20 G N 1.797 110.620 108.800 0.038 0.000 2.137 20 G HA2 -0.291 3.674 3.960 0.008 0.000 0.237 20 G HA3 -0.291 3.674 3.960 0.008 0.000 0.237 20 G C 0.674 175.578 174.900 0.007 0.000 1.002 20 G CA 0.433 45.547 45.100 0.024 0.000 0.702 20 G HN 0.520 nan 8.290 nan 0.000 0.515 21 K N 0.168 120.565 120.400 -0.006 0.000 2.059 21 K HA -0.124 4.201 4.320 0.008 0.000 0.212 21 K C 2.642 179.235 176.600 -0.013 0.000 1.050 21 K CA 1.843 58.125 56.287 -0.009 0.000 0.927 21 K CB -0.263 32.224 32.500 -0.023 0.000 0.714 21 K HN 0.380 nan 8.250 nan 0.000 0.447 22 S N 1.046 116.730 115.700 -0.026 0.000 2.383 22 S HA -0.121 4.353 4.470 0.008 0.000 0.227 22 S C 1.755 176.345 174.600 -0.016 0.000 1.026 22 S CA 1.189 59.372 58.200 -0.028 0.000 0.981 22 S CB -0.108 63.065 63.200 -0.044 0.000 0.818 22 S HN 0.332 nan 8.310 nan 0.000 0.472 23 E N 0.933 121.128 120.200 -0.008 0.000 2.077 23 E HA -0.188 4.167 4.350 0.008 0.000 0.193 23 E C 2.112 178.716 176.600 0.007 0.000 0.989 23 E CA 1.163 57.564 56.400 0.001 0.000 0.800 23 E CB -0.106 29.600 29.700 0.009 0.000 0.746 23 E HN 0.358 nan 8.360 nan 0.000 0.452 24 E N 1.082 121.289 120.200 0.010 0.000 2.077 24 E HA -0.190 4.165 4.350 0.008 0.000 0.193 24 E C 1.908 178.517 176.600 0.015 0.000 0.989 24 E CA 0.609 57.019 56.400 0.017 0.000 0.800 24 E CB -0.214 29.498 29.700 0.020 0.000 0.746 24 E HN 0.182 nan 8.360 nan 0.000 0.452 25 L N 0.307 121.534 121.223 0.007 0.000 1.989 25 L HA -0.165 4.179 4.340 0.008 0.000 0.211 25 L C 2.064 178.933 176.870 -0.002 0.000 1.071 25 L CA 1.740 56.581 54.840 0.003 0.000 0.749 25 L CB -0.669 41.388 42.059 -0.005 0.000 0.890 25 L HN 0.220 nan 8.230 nan 0.000 0.431 26 I N -0.221 120.344 120.570 -0.007 0.000 2.226 26 I HA -0.272 3.903 4.170 0.008 0.000 0.245 26 I C 2.721 178.838 176.117 0.001 0.000 1.100 26 I CA 1.423 62.715 61.300 -0.012 0.000 1.374 26 I CB -1.361 36.630 38.000 -0.016 0.000 1.057 26 I HN 0.461 nan 8.210 nan 0.000 0.413 27 R N 1.030 121.539 120.500 0.015 0.000 2.083 27 R HA -0.183 4.162 4.340 0.008 0.000 0.237 27 R C 2.472 178.794 176.300 0.038 0.000 1.137 27 R CA 1.580 57.699 56.100 0.031 0.000 0.951 27 R CB -0.074 30.246 30.300 0.033 0.000 0.851 27 R HN 0.316 nan 8.270 nan 0.000 0.434 28 R N 0.130 120.649 120.500 0.032 0.000 2.075 28 R HA -0.083 4.261 4.340 0.008 0.000 0.232 28 R C 2.455 178.772 176.300 0.028 0.000 1.126 28 R CA 1.388 57.512 56.100 0.041 0.000 0.963 28 R CB -0.352 29.975 30.300 0.044 0.000 0.858 28 R HN 0.275 nan 8.270 nan 0.000 0.435 29 L N 0.166 121.391 121.223 0.003 0.000 2.046 29 L HA -0.160 4.185 4.340 0.008 0.000 0.208 29 L C 2.769 179.623 176.870 -0.027 0.000 1.077 29 L CA 1.276 56.104 54.840 -0.021 0.000 0.747 29 L CB -0.439 41.595 42.059 -0.042 0.000 0.896 29 L HN 0.183 nan 8.230 nan 0.000 0.432 30 R N 0.168 120.656 120.500 -0.020 0.000 2.152 30 R HA -0.166 4.178 4.340 0.008 0.000 0.232 30 R C 2.394 178.702 176.300 0.013 0.000 1.117 30 R CA 1.022 57.091 56.100 -0.051 0.000 0.981 30 R CB 0.037 30.329 30.300 -0.014 0.000 0.870 30 R HN 0.137 nan 8.270 nan 0.000 0.451 31 R N -0.285 120.270 120.500 0.090 0.000 2.105 31 R HA -0.064 4.281 4.340 0.008 0.000 0.239 31 R C 2.166 178.522 176.300 0.092 0.000 1.135 31 R CA 1.566 57.748 56.100 0.137 0.000 0.967 31 R CB -1.133 29.230 30.300 0.105 0.000 0.861 31 R HN 0.429 nan 8.270 nan 0.000 0.442 32 G N 0.963 109.787 108.800 0.040 0.000 2.446 32 G HA2 -0.230 3.735 3.960 0.008 0.000 0.217 32 G HA3 -0.230 3.735 3.960 0.008 0.000 0.217 32 G C 1.287 176.187 174.900 -0.000 0.000 1.168 32 G CA 0.847 45.960 45.100 0.021 0.000 0.771 32 G HN 0.136 nan 8.290 nan 0.000 0.551 33 I N 0.067 120.596 120.570 -0.068 0.000 2.163 33 I HA -0.138 4.037 4.170 0.008 0.000 0.243 33 I C 2.479 178.544 176.117 -0.087 0.000 1.085 33 I CA 0.906 62.129 61.300 -0.130 0.000 1.347 33 I CB -1.390 36.443 38.000 -0.278 0.000 1.044 33 I HN 0.164 nan 8.210 nan 0.000 0.408 34 Y N 1.054 121.336 120.300 -0.030 0.000 2.497 34 Y HA -0.008 4.547 4.550 0.008 0.000 0.292 34 Y C 2.396 178.287 175.900 -0.015 0.000 1.137 34 Y CA 0.802 58.831 58.100 -0.119 0.000 1.285 34 Y CB -0.709 37.625 38.460 -0.210 0.000 0.991 34 Y HN 0.150 nan 8.280 nan 0.000 0.556 35 A N -0.147 122.757 122.820 0.141 0.000 2.307 35 A HA 0.127 4.451 4.320 0.008 0.000 0.218 35 A C 1.012 178.649 177.584 0.088 0.000 1.228 35 A CA 0.035 52.136 52.037 0.105 0.000 0.857 35 A CB -0.454 18.599 19.000 0.087 0.000 0.897 35 A HN 0.383 nan 8.150 nan 0.000 0.495 36 K N -0.608 119.848 120.400 0.094 0.000 3.192 36 K HA -0.190 4.135 4.320 0.008 0.000 0.278 36 K C -0.412 176.212 176.600 0.039 0.000 1.164 36 K CA 0.905 57.234 56.287 0.070 0.000 0.816 36 K CB -1.767 30.776 32.500 0.071 0.000 1.256 36 K HN 0.776 nan 8.250 nan 0.000 0.497 37 Q N 0.858 120.677 119.800 0.031 0.000 2.221 37 Q HA 0.313 4.657 4.340 0.008 0.000 0.242 37 Q C -0.123 175.876 176.000 -0.002 0.000 0.940 37 Q CA -0.822 54.992 55.803 0.018 0.000 0.896 37 Q CB 1.181 29.932 28.738 0.021 0.000 1.226 37 Q HN -0.005 nan 8.270 nan 0.000 0.463 38 K N 1.003 121.400 120.400 -0.004 0.000 2.227 38 K HA 0.359 4.683 4.320 0.008 0.000 0.280 38 K C -1.597 174.983 176.600 -0.034 0.000 1.041 38 K CA -0.261 56.014 56.287 -0.020 0.000 0.905 38 K CB 0.772 33.266 32.500 -0.010 0.000 1.068 38 K HN 0.330 nan 8.250 nan 0.000 0.470 39 V N 5.505 125.382 119.914 -0.061 0.000 2.588 39 V HA 0.553 4.678 4.120 0.008 0.000 0.304 39 V C -0.759 175.259 176.094 -0.127 0.000 1.042 39 V CA -0.927 61.323 62.300 -0.083 0.000 0.877 39 V CB 1.607 33.383 31.823 -0.077 0.000 0.996 39 V HN 0.657 nan 8.190 nan 0.000 0.425 40 V N 3.113 122.927 119.914 -0.167 0.000 2.914 40 V HA 0.924 5.048 4.120 0.008 0.000 0.314 40 V C -1.105 174.820 176.094 -0.281 0.000 1.084 40 V CA -0.799 61.336 62.300 -0.275 0.000 0.963 40 V CB 2.161 33.736 31.823 -0.414 0.000 1.025 40 V HN 0.752 nan 8.190 nan 0.000 0.432 41 V N 4.868 124.577 119.914 -0.342 0.000 2.531 41 V HA 0.664 4.788 4.120 0.008 0.000 0.301 41 V C -1.152 174.729 176.094 -0.354 0.000 1.034 41 V CA -0.450 61.703 62.300 -0.244 0.000 0.865 41 V CB 1.535 33.277 31.823 -0.134 0.000 0.995 41 V HN 0.821 nan 8.190 nan 0.000 0.424 42 F N 7.283 127.166 119.950 -0.113 0.000 2.394 42 F HA 0.657 5.189 4.527 0.008 0.000 0.340 42 F C 0.629 176.409 175.800 -0.034 0.000 1.105 42 F CA -0.294 57.646 58.000 -0.100 0.000 1.124 42 F CB 1.484 40.405 39.000 -0.130 0.000 1.145 42 F HN 0.446 nan 8.300 nan 0.000 0.505 43 K N 2.655 123.138 120.400 0.138 0.000 2.464 43 K HA 0.537 4.862 4.320 0.008 0.000 0.253 43 K C -3.407 173.190 176.600 -0.005 0.000 0.933 43 K CA -2.297 54.025 56.287 0.059 0.000 0.801 43 K CB 1.751 34.228 32.500 -0.039 0.000 1.271 43 K HN 0.140 nan 8.250 nan 0.000 0.430 44 P HA -0.052 nan 4.420 nan 0.000 0.263 44 P C -0.748 176.292 177.300 -0.432 0.000 1.175 44 P CA 0.414 63.139 63.100 -0.625 0.000 0.761 44 P CB 0.578 31.434 31.700 -1.407 0.000 0.794 58 H N 3.148 122.124 119.070 -0.156 0.000 2.934 58 H HA 0.571 5.132 4.556 0.008 0.000 0.340 58 H C -0.132 175.163 175.328 -0.056 0.000 1.008 58 H CA -0.034 55.945 56.048 -0.115 0.000 1.317 58 H CB 0.568 30.166 29.762 -0.273 0.000 1.670 58 H HN 0.674 nan 8.280 nan 0.000 0.516 59 N N 3.775 122.164 118.700 -0.518 0.000 2.714 59 N HA -0.202 4.543 4.740 0.008 0.000 0.252 59 N C 1.150 176.532 175.510 -0.213 0.000 1.014 59 N CA 2.066 54.868 53.050 -0.413 0.000 0.735 59 N CB -1.103 37.029 38.487 -0.591 0.000 0.924 59 N HN 1.197 nan 8.380 nan 0.000 0.540 60 G N -1.812 106.906 108.800 -0.138 0.000 2.268 60 G HA2 -0.365 3.600 3.960 0.008 0.000 0.240 60 G HA3 -0.365 3.600 3.960 0.008 0.000 0.240 60 G C 0.055 174.912 174.900 -0.072 0.000 1.010 60 G CA 0.200 45.248 45.100 -0.086 0.000 0.618 60 G HN 0.671 nan 8.290 nan 0.000 0.516 61 N N 1.514 120.167 118.700 -0.078 0.000 2.419 61 N HA 0.681 5.426 4.740 0.008 0.000 0.264 61 N C -0.042 175.429 175.510 -0.066 0.000 1.031 61 N CA 0.811 53.827 53.050 -0.056 0.000 0.951 61 N CB 1.086 39.556 38.487 -0.029 0.000 1.101 61 N HN 1.020 nan 8.380 nan 0.000 0.488 62 A N 3.523 126.303 122.820 -0.068 0.000 2.498 62 A HA 0.569 4.894 4.320 0.008 0.000 0.298 62 A C -0.329 177.204 177.584 -0.086 0.000 1.075 62 A CA -0.738 51.252 52.037 -0.078 0.000 0.714 62 A CB 0.690 19.650 19.000 -0.067 0.000 1.299 62 A HN 0.668 nan 8.150 nan 0.000 0.407 63 I N 1.493 122.005 120.570 -0.095 0.000 2.598 63 I HA 0.040 4.214 4.170 0.008 0.000 0.284 63 I C 0.801 176.847 176.117 -0.118 0.000 1.140 63 I CA 0.479 61.715 61.300 -0.107 0.000 1.420 63 I CB 0.598 38.535 38.000 -0.104 0.000 1.387 63 I HN 0.739 nan 8.210 nan 0.000 0.553 64 E N 6.560 126.674 120.200 -0.144 0.000 2.152 64 E HA 0.474 4.829 4.350 0.008 0.000 0.285 64 E C -0.740 175.724 176.600 -0.227 0.000 1.043 64 E CA -0.695 55.605 56.400 -0.166 0.000 0.839 64 E CB 0.940 30.538 29.700 -0.170 0.000 1.069 64 E HN 0.711 nan 8.360 nan 0.000 0.399 65 A N 5.537 128.241 122.820 -0.192 0.000 2.290 65 A HA 0.531 4.856 4.320 0.008 0.000 0.310 65 A C -0.500 176.943 177.584 -0.236 0.000 1.202 65 A CA -0.564 51.346 52.037 -0.212 0.000 0.837 65 A CB 0.403 19.320 19.000 -0.139 0.000 1.139 65 A HN 0.714 nan 8.150 nan 0.000 0.509 66 I N 2.465 122.845 120.570 -0.317 0.000 2.439 66 I HA 0.196 4.370 4.170 0.008 0.000 0.285 66 I C -0.618 175.443 176.117 -0.094 0.000 1.021 66 I CA -0.402 60.731 61.300 -0.277 0.000 1.091 66 I CB 1.996 39.634 38.000 -0.602 0.000 1.242 66 I HN 0.683 nan 8.210 nan 0.000 0.439 67 N N 7.468 126.155 118.700 -0.023 0.000 2.444 67 N HA 0.605 5.349 4.740 0.008 0.000 0.271 67 N C -0.847 174.714 175.510 0.086 0.000 1.069 67 N CA -0.382 52.677 53.050 0.015 0.000 0.965 67 N CB 1.179 39.657 38.487 -0.015 0.000 1.092 67 N HN 0.510 nan 8.380 nan 0.000 0.476 68 I N -1.759 118.885 120.570 0.123 0.000 2.785 68 I HA 0.508 4.682 4.170 0.008 0.000 0.302 68 I C -0.003 176.218 176.117 0.174 0.000 1.069 68 I CA -0.721 60.689 61.300 0.183 0.000 1.045 68 I CB 2.392 40.537 38.000 0.242 0.000 1.236 68 I HN 0.258 nan 8.210 nan 0.000 0.429 69 S N 2.000 117.825 115.700 0.209 0.000 2.492 69 S HA 0.188 4.663 4.470 0.008 0.000 0.218 69 S C 0.373 175.237 174.600 0.440 0.000 1.016 69 S CA 0.334 58.698 58.200 0.274 0.000 0.916 69 S CB 0.047 63.360 63.200 0.188 0.000 0.791 69 S HN 0.634 nan 8.310 nan 0.000 0.513 70 K N 0.016 120.636 120.400 0.366 0.000 2.468 70 K HA 0.630 4.954 4.320 0.008 0.000 0.252 70 K C 0.511 177.215 176.600 0.174 0.000 0.932 70 K CA -0.263 56.209 56.287 0.307 0.000 0.794 70 K CB 1.366 33.959 32.500 0.155 0.000 1.241 70 K HN -0.033 nan 8.250 nan 0.000 0.428 71 A N 1.698 124.563 122.820 0.074 0.000 1.948 71 A HA -0.197 4.127 4.320 0.008 0.000 0.220 71 A C 1.770 179.199 177.584 -0.259 0.000 1.177 71 A CA 2.445 54.264 52.037 -0.364 0.000 0.636 71 A CB -0.937 17.868 19.000 -0.325 0.000 0.815 71 A HN 0.858 nan 8.150 nan 0.000 0.449 72 S N -0.036 115.597 115.700 -0.111 0.000 2.419 72 S HA -0.221 4.254 4.470 0.008 0.000 0.235 72 S C 1.518 176.068 174.600 -0.082 0.000 1.019 72 S CA 1.415 59.562 58.200 -0.089 0.000 0.982 72 S CB -0.579 62.599 63.200 -0.036 0.000 0.789 72 S HN 0.695 nan 8.310 nan 0.000 0.490 73 E N 1.001 121.169 120.200 -0.053 0.000 2.160 73 E HA -0.034 4.321 4.350 0.008 0.000 0.195 73 E C 0.774 177.383 176.600 0.015 0.000 0.991 73 E CA 0.727 57.136 56.400 0.015 0.000 0.810 73 E CB -0.484 29.275 29.700 0.098 0.000 0.742 73 E HN 0.633 nan 8.360 nan 0.000 0.466 77 H N 1.903 121.000 119.070 0.043 0.000 2.487 77 H HA 0.495 5.056 4.556 0.008 0.000 0.333 77 H C -0.737 174.621 175.328 0.049 0.000 1.114 77 H CA -0.248 55.844 56.048 0.073 0.000 1.310 77 H CB 1.553 31.418 29.762 0.172 0.000 1.462 77 H HN 0.218 nan 8.280 nan 0.000 0.516 78 D N 3.488 123.968 120.400 0.132 0.000 2.344 78 D HA 0.040 4.684 4.640 0.008 0.000 0.253 78 D C 0.350 176.710 176.300 0.099 0.000 1.255 78 D CA -0.048 54.004 54.000 0.088 0.000 0.894 78 D CB 0.135 40.967 40.800 0.053 0.000 1.067 78 D HN 0.433 nan 8.370 nan 0.000 0.492 79 L N 3.008 124.288 121.223 0.096 0.000 2.769 79 L HA 0.082 4.426 4.340 0.008 0.000 0.240 79 L C 2.230 179.201 176.870 0.169 0.000 1.163 79 L CA 0.029 54.917 54.840 0.080 0.000 0.962 79 L CB -0.097 41.946 42.059 -0.028 0.000 1.258 79 L HN 0.404 nan 8.230 nan 0.000 0.513 80 T N -3.079 111.554 114.554 0.132 0.000 2.759 80 T HA -0.163 4.192 4.350 0.008 0.000 0.269 80 T C 1.427 176.189 174.700 0.104 0.000 1.042 80 T CA 1.379 63.552 62.100 0.121 0.000 1.140 80 T CB -0.257 68.649 68.868 0.064 0.000 0.864 80 T HN 0.240 nan 8.240 nan 0.000 0.455 81 N N 1.128 119.877 118.700 0.082 0.000 2.314 81 N HA 0.219 4.963 4.740 0.008 0.000 0.200 81 N C -0.556 174.993 175.510 0.066 0.000 1.135 81 N CA -0.025 53.059 53.050 0.057 0.000 0.835 81 N CB 0.528 39.035 38.487 0.032 0.000 0.989 81 N HN 0.339 nan 8.380 nan 0.000 0.478 82 V N 1.483 121.466 119.914 0.116 0.000 2.407 82 V HA 0.126 4.251 4.120 0.008 0.000 0.278 82 V C 0.951 177.148 176.094 0.172 0.000 1.037 82 V CA -0.488 61.866 62.300 0.090 0.000 0.900 82 V CB 1.904 33.736 31.823 0.015 0.000 0.983 82 V HN 0.085 nan 8.190 nan 0.000 0.459 83 D N 2.864 123.311 120.400 0.079 0.000 2.162 83 D HA 0.024 4.669 4.640 0.008 0.000 0.205 83 D C 0.316 176.633 176.300 0.029 0.000 0.964 83 D CA 1.269 55.305 54.000 0.060 0.000 0.847 83 D CB 0.689 41.501 40.800 0.020 0.000 0.988 83 D HN 0.371 nan 8.370 nan 0.000 0.480 84 V N 1.681 121.584 119.914 -0.018 0.000 2.588 84 V HA 0.387 4.512 4.120 0.008 0.000 0.304 84 V C -0.265 175.777 176.094 -0.087 0.000 1.042 84 V CA -0.652 61.601 62.300 -0.078 0.000 0.877 84 V CB 2.508 34.284 31.823 -0.079 0.000 0.996 84 V HN -0.060 nan 8.190 nan 0.000 0.425 85 I N 3.649 124.157 120.570 -0.104 0.000 2.410 85 I HA 0.619 4.794 4.170 0.008 0.000 0.286 85 I C 0.702 176.790 176.117 -0.048 0.000 1.009 85 I CA -0.254 60.998 61.300 -0.079 0.000 1.111 85 I CB 1.886 39.833 38.000 -0.089 0.000 1.262 85 I HN 0.740 nan 8.210 nan 0.000 0.443 86 G N 6.953 115.733 108.800 -0.033 0.000 2.389 86 G HA2 0.799 4.764 3.960 0.008 0.000 0.317 86 G HA3 0.799 4.764 3.960 0.008 0.000 0.317 86 G C -0.713 174.226 174.900 0.064 0.000 1.137 86 G CA -0.416 44.678 45.100 -0.010 0.000 0.870 86 G HN 0.514 nan 8.290 nan 0.000 0.496 87 I N 1.412 122.017 120.570 0.059 0.000 2.500 87 I HA 0.223 4.398 4.170 0.008 0.000 0.286 87 I C -1.200 174.973 176.117 0.094 0.000 1.063 87 I CA -0.777 60.587 61.300 0.107 0.000 1.062 87 I CB 2.240 40.270 38.000 0.050 0.000 1.223 87 I HN 0.328 nan 8.210 nan 0.000 0.435 88 D N 5.352 125.814 120.400 0.103 0.000 2.332 88 D HA 0.236 4.881 4.640 0.008 0.000 0.252 88 D C 0.079 176.415 176.300 0.059 0.000 1.050 88 D CA 0.285 54.314 54.000 0.048 0.000 0.970 88 D CB 1.108 41.907 40.800 -0.001 0.000 1.141 88 D HN 0.422 nan 8.370 nan 0.000 0.485 89 E N 0.816 121.005 120.200 -0.019 0.000 2.228 89 E HA -0.148 4.207 4.350 0.008 0.000 0.213 89 E C 1.332 177.910 176.600 -0.037 0.000 1.282 89 E CA 0.649 57.000 56.400 -0.083 0.000 0.707 89 E CB -2.133 27.473 29.700 -0.157 0.000 1.150 89 E HN 0.403 nan 8.360 nan 0.000 0.362 90 V N -1.185 118.759 119.914 0.050 0.000 2.759 90 V HA -0.284 3.840 4.120 0.008 0.000 0.256 90 V C 2.429 178.580 176.094 0.095 0.000 1.080 90 V CA 1.846 64.273 62.300 0.211 0.000 1.101 90 V CB -0.418 31.512 31.823 0.178 0.000 0.698 90 V HN 0.427 nan 8.190 nan 0.000 0.477 91 Q N 0.444 120.168 119.800 -0.127 0.000 2.364 91 Q HA -0.248 4.097 4.340 0.008 0.000 0.209 91 Q C 1.964 177.811 176.000 -0.255 0.000 0.977 91 Q CA 2.059 57.680 55.803 -0.303 0.000 0.885 91 Q CB -1.084 27.104 28.738 -0.918 0.000 0.941 91 Q HN 0.637 nan 8.270 nan 0.000 0.464 92 F N 1.060 120.750 119.950 -0.432 0.000 2.216 92 F HA -0.004 4.527 4.527 0.007 0.000 0.300 92 F C 0.307 175.808 175.800 -0.498 0.000 1.085 92 F CA 0.534 58.212 58.000 -0.537 0.000 1.326 92 F CB 0.153 38.667 39.000 -0.810 0.000 1.027 92 F HN -0.052 nan 8.300 nan 0.000 0.497 93 F N 0.636 120.623 119.950 0.061 0.000 2.380 93 F HA 0.306 4.838 4.527 0.008 0.000 0.319 93 F C 0.633 176.411 175.800 -0.037 0.000 1.113 93 F CA -1.056 56.945 58.000 0.002 0.000 1.056 93 F CB 0.087 39.122 39.000 0.060 0.000 1.289 93 F HN -0.069 nan 8.300 nan 0.000 0.515 94 D N -1.195 119.308 120.400 0.172 0.000 2.530 94 D HA 0.145 4.789 4.640 0.008 0.000 0.282 94 D C 0.232 176.581 176.300 0.083 0.000 1.204 94 D CA -0.365 53.687 54.000 0.086 0.000 1.093 94 D CB 0.044 40.870 40.800 0.044 0.000 1.154 94 D HN 0.510 nan 8.370 nan 0.000 0.593 95 D N -1.554 118.876 120.400 0.050 0.000 2.310 95 D HA -0.138 4.507 4.640 0.008 0.000 0.212 95 D C 1.553 177.864 176.300 0.018 0.000 0.965 95 D CA 0.694 54.715 54.000 0.035 0.000 0.879 95 D CB 0.032 40.847 40.800 0.026 0.000 0.921 95 D HN 0.539 nan 8.370 nan 0.000 0.510 96 E N -0.115 120.092 120.200 0.013 0.000 2.160 96 E HA -0.220 4.134 4.350 0.008 0.000 0.195 96 E C 1.927 178.499 176.600 -0.046 0.000 0.991 96 E CA 0.624 57.015 56.400 -0.015 0.000 0.810 96 E CB -0.087 29.604 29.700 -0.015 0.000 0.742 96 E HN 0.321 nan 8.360 nan 0.000 0.466 97 I N 0.134 120.677 120.570 -0.045 0.000 2.454 97 I HA -0.222 3.952 4.170 0.008 0.000 0.254 97 I C 1.878 177.952 176.117 -0.072 0.000 1.156 97 I CA 0.745 61.980 61.300 -0.107 0.000 1.433 97 I CB 0.092 38.033 38.000 -0.097 0.000 1.082 97 I HN 0.027 nan 8.210 nan 0.000 0.432 98 V N 0.365 120.262 119.914 -0.027 0.000 2.270 98 V HA -0.264 3.861 4.120 0.008 0.000 0.245 98 V C 2.629 178.708 176.094 -0.025 0.000 1.043 98 V CA 2.024 64.315 62.300 -0.015 0.000 1.014 98 V CB -1.272 30.554 31.823 0.004 0.000 0.645 98 V HN 0.667 nan 8.190 nan 0.000 0.447 99 S N -0.010 115.674 115.700 -0.027 0.000 2.399 99 S HA -0.117 4.357 4.470 0.008 0.000 0.231 99 S C 1.947 176.521 174.600 -0.043 0.000 1.022 99 S CA 1.476 59.660 58.200 -0.027 0.000 0.983 99 S CB -0.679 62.508 63.200 -0.021 0.000 0.803 99 S HN 0.526 nan 8.310 nan 0.000 0.480 100 I N 1.192 121.718 120.570 -0.073 0.000 2.179 100 I HA -0.122 4.053 4.170 0.008 0.000 0.242 100 I C 2.500 178.560 176.117 -0.095 0.000 1.088 100 I CA 1.047 62.285 61.300 -0.105 0.000 1.357 100 I CB -0.440 37.456 38.000 -0.174 0.000 1.051 100 I HN 0.211 nan 8.210 nan 0.000 0.409 101 V N 0.710 120.570 119.914 -0.089 0.000 2.343 101 V HA -0.260 3.865 4.120 0.008 0.000 0.247 101 V C 2.367 178.443 176.094 -0.029 0.000 1.051 101 V CA 1.839 64.099 62.300 -0.067 0.000 1.036 101 V CB -0.606 31.183 31.823 -0.057 0.000 0.654 101 V HN 0.432 nan 8.190 nan 0.000 0.451 102 E N -0.096 120.094 120.200 -0.018 0.000 2.051 102 E HA -0.290 4.064 4.350 0.008 0.000 0.192 102 E C 2.238 178.843 176.600 0.008 0.000 0.991 102 E CA 1.430 57.831 56.400 0.002 0.000 0.799 102 E CB -0.154 29.549 29.700 0.004 0.000 0.748 102 E HN 0.366 nan 8.360 nan 0.000 0.449 103 K N 1.398 121.797 120.400 -0.003 0.000 2.026 103 K HA -0.128 4.197 4.320 0.008 0.000 0.208 103 K C 2.004 178.625 176.600 0.035 0.000 1.048 103 K CA 1.088 57.380 56.287 0.008 0.000 0.929 103 K CB -0.405 32.091 32.500 -0.006 0.000 0.713 103 K HN 0.048 nan 8.250 nan 0.000 0.439 104 L N 0.626 121.866 121.223 0.029 0.000 2.012 104 L HA -0.228 4.116 4.340 0.008 0.000 0.210 104 L C 2.450 179.413 176.870 0.156 0.000 1.073 104 L CA 1.804 56.708 54.840 0.107 0.000 0.748 104 L CB -0.755 41.292 42.059 -0.020 0.000 0.891 104 L HN 0.344 nan 8.230 nan 0.000 0.431 105 S N -0.119 115.616 115.700 0.059 0.000 2.383 105 S HA -0.119 4.356 4.470 0.008 0.000 0.227 105 S C 2.192 176.820 174.600 0.047 0.000 1.026 105 S CA 0.711 58.936 58.200 0.042 0.000 0.981 105 S CB -0.494 62.725 63.200 0.033 0.000 0.818 105 S HN 0.349 nan 8.310 nan 0.000 0.472 106 A N 2.529 125.375 122.820 0.043 0.000 1.908 106 A HA -0.148 4.177 4.320 0.008 0.000 0.218 106 A C 1.827 179.419 177.584 0.013 0.000 1.181 106 A CA 1.825 53.880 52.037 0.031 0.000 0.627 106 A CB -1.001 18.014 19.000 0.025 0.000 0.818 106 A HN 0.468 nan 8.150 nan 0.000 0.445 107 D N -1.365 119.045 120.400 0.016 0.000 2.392 107 D HA 0.195 4.840 4.640 0.008 0.000 0.228 107 D C 1.393 177.589 176.300 -0.173 0.000 1.003 107 D CA 1.318 55.297 54.000 -0.036 0.000 0.917 107 D CB -0.103 40.722 40.800 0.043 0.000 0.890 107 D HN 0.688 nan 8.370 nan 0.000 0.532 108 G N -0.155 108.566 108.800 -0.132 0.000 2.179 108 G HA2 -0.228 3.736 3.960 0.008 0.000 0.220 108 G HA3 -0.228 3.736 3.960 0.008 0.000 0.220 108 G C -0.018 174.744 174.900 -0.230 0.000 0.990 108 G CA -0.371 44.633 45.100 -0.160 0.000 0.646 108 G HN 0.451 nan 8.290 nan 0.000 0.517 109 H N 0.054 119.079 119.070 -0.074 0.000 2.562 109 H HA 0.549 5.110 4.556 0.008 0.000 0.352 109 H C 0.793 175.930 175.328 -0.318 0.000 1.125 109 H CA -0.162 55.796 56.048 -0.151 0.000 1.379 109 H CB 0.748 30.440 29.762 -0.117 0.000 1.464 109 H HN 0.277 nan 8.280 nan 0.000 0.563 110 R N 2.595 122.869 120.500 -0.376 0.000 2.296 110 R HA 0.228 4.572 4.340 0.008 0.000 0.323 110 R C -1.383 174.653 176.300 -0.440 0.000 1.067 110 R CA -0.324 55.273 56.100 -0.838 0.000 0.946 110 R CB 0.095 29.783 30.300 -1.019 0.000 0.991 110 R HN 0.393 nan 8.270 nan 0.000 0.448 111 V N 7.473 127.151 119.914 -0.395 0.000 2.384 111 V HA 0.375 4.500 4.120 0.008 0.000 0.287 111 V C 0.082 176.081 176.094 -0.157 0.000 1.020 111 V CA -0.658 61.523 62.300 -0.198 0.000 0.850 111 V CB 1.554 33.306 31.823 -0.119 0.000 0.987 111 V HN 0.677 nan 8.190 nan 0.000 0.436 112 I N 6.015 126.526 120.570 -0.098 0.000 2.382 112 I HA 0.537 4.712 4.170 0.008 0.000 0.286 112 I C -0.286 175.823 176.117 -0.014 0.000 1.002 112 I CA -0.900 60.375 61.300 -0.043 0.000 1.135 112 I CB 1.833 39.816 38.000 -0.030 0.000 1.288 112 I HN 0.492 nan 8.210 nan 0.000 0.448 113 V N 2.954 122.870 119.914 0.003 0.000 2.513 113 V HA 0.979 5.103 4.120 0.008 0.000 0.299 113 V C -0.096 176.011 176.094 0.022 0.000 1.035 113 V CA -0.439 61.871 62.300 0.016 0.000 0.889 113 V CB 1.499 33.333 31.823 0.018 0.000 0.988 113 V HN 0.793 nan 8.190 nan 0.000 0.440 114 A N 2.888 125.721 122.820 0.023 0.000 2.393 114 A HA 1.072 5.397 4.320 0.008 0.000 0.306 114 A C 0.064 177.646 177.584 -0.003 0.000 1.050 114 A CA -0.013 52.029 52.037 0.009 0.000 0.724 114 A CB 1.593 20.593 19.000 -0.000 0.000 1.248 114 A HN 2.197 nan 8.150 nan 0.000 0.424 115 G N 0.119 108.906 108.800 -0.021 0.000 2.506 115 G HA2 0.507 4.472 3.960 0.008 0.000 0.292 115 G HA3 0.507 4.472 3.960 0.008 0.000 0.292 115 G C -1.311 173.547 174.900 -0.069 0.000 1.425 115 G CA -0.870 44.191 45.100 -0.064 0.000 0.788 115 G HN 0.745 nan 8.290 nan 0.000 0.490 116 L N 1.508 122.649 121.223 -0.136 0.000 2.426 116 L HA 0.270 4.614 4.340 0.008 0.000 0.271 116 L C 0.555 177.450 176.870 0.042 0.000 1.169 116 L CA -0.764 54.039 54.840 -0.063 0.000 0.836 116 L CB 0.641 42.631 42.059 -0.116 0.000 1.112 116 L HN 0.765 nan 8.230 nan 0.000 0.465 120 F N -0.096 119.942 119.950 0.147 0.000 2.307 120 F HA 0.106 4.637 4.527 0.007 0.000 0.301 120 F C 1.705 177.656 175.800 0.252 0.000 1.076 120 F CA 0.805 58.949 58.000 0.241 0.000 1.383 120 F CB -0.375 38.794 39.000 0.281 0.000 1.055 120 F HN 0.145 nan 8.300 nan 0.000 0.526 121 R N 0.752 120.905 120.500 -0.578 0.000 2.299 121 R HA 0.226 4.571 4.340 0.008 0.000 0.197 121 R C 1.663 177.921 176.300 -0.071 0.000 0.971 121 R CA 0.537 56.404 56.100 -0.388 0.000 1.030 121 R CB -0.329 29.611 30.300 -0.599 0.000 0.932 121 R HN 0.574 nan 8.270 nan 0.000 0.477 122 G N 1.183 109.965 108.800 -0.030 0.000 2.148 122 G HA2 -0.241 3.723 3.960 0.008 0.000 0.254 122 G HA3 -0.241 3.723 3.960 0.008 0.000 0.254 122 G C -0.259 174.602 174.900 -0.065 0.000 0.981 122 G CA -0.156 44.932 45.100 -0.020 0.000 0.670 122 G HN 0.210 nan 8.290 nan 0.000 0.528 123 E N 0.904 121.021 120.200 -0.137 0.000 2.283 123 E HA 0.372 4.726 4.350 0.008 0.000 0.278 123 E C -2.156 174.368 176.600 -0.127 0.000 1.027 123 E CA -1.966 54.347 56.400 -0.145 0.000 0.843 123 E CB 0.885 30.456 29.700 -0.215 0.000 1.062 123 E HN 0.147 nan 8.360 nan 0.000 0.401 124 P HA -0.014 nan 4.420 nan 0.000 0.264 124 P C -0.575 176.724 177.300 -0.002 0.000 1.183 124 P CA 0.475 63.573 63.100 -0.003 0.000 0.763 124 P CB 0.121 31.825 31.700 0.007 0.000 0.807 125 F N 3.073 123.018 119.950 -0.008 0.000 2.350 125 F HA 0.104 4.635 4.527 0.007 0.000 0.365 125 F C 1.115 176.917 175.800 0.003 0.000 1.122 125 F CA -0.806 57.191 58.000 -0.004 0.000 1.139 125 F CB 0.605 39.606 39.000 0.001 0.000 1.220 125 F HN 0.210 nan 8.300 nan 0.000 0.499 126 E N 6.475 126.839 120.200 0.273 0.000 2.481 126 E HA 0.026 4.381 4.350 0.008 0.000 0.263 126 E C -2.193 174.521 176.600 0.190 0.000 0.992 126 E CA -1.110 55.397 56.400 0.178 0.000 0.938 126 E CB 0.194 29.963 29.700 0.115 0.000 0.933 126 E HN 0.294 nan 8.360 nan 0.000 0.453 130 K N 0.320 120.743 120.400 0.038 0.000 2.097 130 K HA 0.045 4.370 4.320 0.008 0.000 0.206 130 K C 0.944 177.563 176.600 0.032 0.000 1.049 130 K CA 0.799 57.105 56.287 0.031 0.000 0.933 130 K CB -0.259 32.258 32.500 0.028 0.000 0.717 130 K HN 0.105 nan 8.250 nan 0.000 0.442 134 V N -0.978 118.956 119.914 0.033 0.000 3.608 134 V HA 0.350 4.475 4.120 0.008 0.000 0.269 134 V C 0.651 176.774 176.094 0.048 0.000 1.245 134 V CA 0.878 63.200 62.300 0.036 0.000 1.138 134 V CB 0.019 31.860 31.823 0.031 0.000 0.841 134 V HN 0.276 nan 8.190 nan 0.000 0.451 135 S N 1.047 116.779 115.700 0.054 0.000 2.610 135 S HA 0.335 4.809 4.470 0.008 0.000 0.273 135 S C 0.834 175.485 174.600 0.085 0.000 1.274 135 S CA -0.186 58.059 58.200 0.075 0.000 1.023 135 S CB 1.698 64.942 63.200 0.073 0.000 0.962 135 S HN 0.521 nan 8.310 nan 0.000 0.523 136 E N 1.030 121.305 120.200 0.124 0.000 2.106 136 E HA -0.063 4.292 4.350 0.008 0.000 0.192 136 E C 0.196 176.845 176.600 0.082 0.000 0.984 136 E CA 1.243 57.706 56.400 0.105 0.000 0.806 136 E CB 0.167 29.953 29.700 0.144 0.000 0.750 136 E HN 0.534 nan 8.360 nan 0.000 0.458 137 Q N -0.514 119.355 119.800 0.116 0.000 2.372 137 Q HA 0.579 4.924 4.340 0.008 0.000 0.273 137 Q C -1.550 174.499 176.000 0.081 0.000 1.078 137 Q CA -0.705 55.152 55.803 0.090 0.000 0.806 137 Q CB 3.244 32.053 28.738 0.119 0.000 1.332 137 Q HN -0.130 nan 8.270 nan 0.000 0.435 138 V N 1.447 121.396 119.914 0.058 0.000 2.623 138 V HA 0.472 4.597 4.120 0.008 0.000 0.304 138 V C -0.844 175.276 176.094 0.043 0.000 1.054 138 V CA -0.619 61.711 62.300 0.050 0.000 0.882 138 V CB 2.223 34.071 31.823 0.042 0.000 1.002 138 V HN 0.797 nan 8.190 nan 0.000 0.424 139 T N 4.612 119.192 114.554 0.042 0.000 2.815 139 T HA 0.387 4.742 4.350 0.008 0.000 0.289 139 T C -0.432 174.288 174.700 0.033 0.000 1.000 139 T CA -0.537 61.585 62.100 0.037 0.000 0.958 139 T CB 1.160 70.052 68.868 0.039 0.000 0.944 139 T HN 0.620 nan 8.240 nan 0.000 0.442 140 K N 4.754 125.172 120.400 0.030 0.000 2.281 140 K HA 0.484 4.809 4.320 0.008 0.000 0.272 140 K C -0.601 176.016 176.600 0.029 0.000 1.048 140 K CA -0.609 55.695 56.287 0.029 0.000 0.898 140 K CB 0.427 32.944 32.500 0.028 0.000 1.128 140 K HN 0.528 nan 8.250 nan 0.000 0.460 141 L N 3.770 125.011 121.223 0.030 0.000 2.375 141 L HA 0.284 4.628 4.340 0.008 0.000 0.271 141 L C 0.371 177.264 176.870 0.038 0.000 1.107 141 L CA -0.562 54.298 54.840 0.033 0.000 0.806 141 L CB 1.351 43.429 42.059 0.032 0.000 1.146 141 L HN 0.600 nan 8.230 nan 0.000 0.447 142 Q N 0.891 120.716 119.800 0.041 0.000 2.241 142 Q HA 0.719 5.064 4.340 0.008 0.000 0.262 142 Q C -0.464 175.572 176.000 0.060 0.000 1.014 142 Q CA -0.733 55.099 55.803 0.048 0.000 0.885 142 Q CB 2.421 31.184 28.738 0.041 0.000 1.311 142 Q HN 0.789 nan 8.270 nan 0.000 0.461 143 A N 0.817 123.683 122.820 0.076 0.000 2.869 143 A HA 0.750 5.075 4.320 0.008 0.000 0.244 143 A C -0.796 176.827 177.584 0.065 0.000 1.374 143 A CA -0.468 51.622 52.037 0.089 0.000 0.913 143 A CB 0.699 19.786 19.000 0.145 0.000 1.589 143 A HN 0.420 nan 8.150 nan 0.000 0.485 144 V N -0.277 119.671 119.914 0.055 0.000 2.495 144 V HA 0.301 4.426 4.120 0.008 0.000 0.298 144 V C 0.038 176.147 176.094 0.025 0.000 1.031 144 V CA -0.796 61.525 62.300 0.035 0.000 0.871 144 V CB 0.990 32.826 31.823 0.021 0.000 0.988 144 V HN 0.954 nan 8.190 nan 0.000 0.432 145 C N 4.874 124.196 119.300 0.036 0.000 2.633 145 C HA 0.380 4.844 4.460 0.008 0.000 0.415 145 C C 1.835 176.817 174.990 -0.013 0.000 1.393 145 C CA 0.278 59.317 59.018 0.035 0.000 1.700 145 C CB -0.361 27.429 27.740 0.083 0.000 2.541 145 C HN 1.084 nan 8.230 nan 0.000 0.603 146 A N 4.762 127.558 122.820 -0.039 0.000 2.168 146 A HA 0.049 4.374 4.320 0.008 0.000 0.215 146 A C 1.799 179.331 177.584 -0.087 0.000 1.152 146 A CA 1.631 53.623 52.037 -0.074 0.000 0.716 146 A CB -0.206 18.732 19.000 -0.103 0.000 0.794 146 A HN 0.856 nan 8.150 nan 0.000 0.465 147 V N -1.002 118.843 119.914 -0.116 0.000 2.374 147 V HA -0.175 3.950 4.120 0.008 0.000 0.241 147 V C 2.450 178.416 176.094 -0.214 0.000 1.034 147 V CA 1.872 64.036 62.300 -0.227 0.000 1.037 147 V CB -0.284 31.255 31.823 -0.474 0.000 0.682 147 V HN 0.869 nan 8.190 nan 0.000 0.463 148 C N -1.020 118.183 119.300 -0.163 0.000 3.392 148 C HA 0.668 5.132 4.460 0.008 0.000 0.301 148 C C 1.904 176.890 174.990 -0.007 0.000 1.354 148 C CA -0.020 58.956 59.018 -0.071 0.000 1.732 148 C CB 0.106 27.865 27.740 0.033 0.000 2.269 148 C HN 0.925 nan 8.230 nan 0.000 0.673 149 G N 1.744 110.541 108.800 -0.006 0.000 2.184 149 G HA2 -0.222 3.743 3.960 0.008 0.000 0.264 149 G HA3 -0.222 3.743 3.960 0.008 0.000 0.264 149 G C 0.166 175.081 174.900 0.026 0.000 0.975 149 G CA 0.564 45.668 45.100 0.006 0.000 0.642 149 G HN 0.737 nan 8.290 nan 0.000 0.536 150 S N -0.151 115.577 115.700 0.047 0.000 2.655 150 S HA 0.609 5.083 4.470 0.008 0.000 0.265 150 S C 0.928 175.558 174.600 0.050 0.000 1.240 150 S CA 0.040 58.271 58.200 0.051 0.000 0.986 150 S CB 1.209 64.449 63.200 0.066 0.000 0.985 150 S HN 0.515 nan 8.310 nan 0.000 0.562 151 S N 1.976 117.703 115.700 0.044 0.000 2.552 151 S HA 0.243 4.718 4.470 0.008 0.000 0.289 151 S C 0.339 174.970 174.600 0.052 0.000 1.304 151 S CA -0.435 57.791 58.200 0.043 0.000 1.063 151 S CB 0.031 63.253 63.200 0.036 0.000 0.848 151 S HN 0.740 nan 8.310 nan 0.000 0.499 152 S N 1.337 117.071 115.700 0.056 0.000 2.568 152 S HA 0.653 5.128 4.470 0.008 0.000 0.302 152 S C 0.389 175.020 174.600 0.052 0.000 1.082 152 S CA -0.467 57.770 58.200 0.062 0.000 1.009 152 S CB 1.873 65.119 63.200 0.076 0.000 1.069 152 S HN 0.651 nan 8.310 nan 0.000 0.500 153 S N 0.025 115.746 115.700 0.035 0.000 2.733 153 S HA 0.401 4.876 4.470 0.008 0.000 0.247 153 S C 0.228 174.820 174.600 -0.013 0.000 1.043 153 S CA -0.693 57.518 58.200 0.019 0.000 1.066 153 S CB 0.083 63.289 63.200 0.010 0.000 1.045 153 S HN 0.617 nan 8.310 nan 0.000 0.586 154 R N 1.214 121.689 120.500 -0.043 0.000 2.892 154 R HA 0.665 5.009 4.340 0.008 0.000 0.265 154 R C -1.093 175.195 176.300 -0.019 0.000 1.025 154 R CA -0.415 55.579 56.100 -0.177 0.000 0.982 154 R CB 0.921 30.881 30.300 -0.567 0.000 1.185 154 R HN 0.116 nan 8.270 nan 0.000 0.484 155 T N 1.771 116.340 114.554 0.025 0.000 2.772 155 T HA 0.186 4.540 4.350 0.008 0.000 0.288 155 T C -0.229 174.724 174.700 0.422 0.000 0.994 155 T CA -0.577 61.693 62.100 0.282 0.000 0.951 155 T CB 1.428 70.504 68.868 0.346 0.000 0.933 155 T HN 0.258 nan 8.240 nan 0.000 0.447 156 Q N 3.068 123.132 119.800 0.441 0.000 2.294 156 Q HA 0.305 4.650 4.340 0.008 0.000 0.257 156 Q C -0.162 175.983 176.000 0.242 0.000 0.955 156 Q CA -0.331 55.719 55.803 0.412 0.000 0.936 156 Q CB 0.604 29.510 28.738 0.280 0.000 1.188 156 Q HN 0.511 nan 8.270 nan 0.000 0.420 157 R N 4.529 125.119 120.500 0.150 0.000 2.312 157 R HA 0.488 4.832 4.340 0.008 0.000 0.311 157 R C -1.185 174.983 176.300 -0.220 0.000 1.004 157 R CA -0.434 55.517 56.100 -0.248 0.000 0.902 157 R CB 0.518 30.570 30.300 -0.415 0.000 1.073 157 R HN 0.713 nan 8.270 nan 0.000 0.457 158 L N 6.187 127.229 121.223 -0.302 0.000 2.341 158 L HA 0.545 4.890 4.340 0.008 0.000 0.278 158 L C -0.570 176.173 176.870 -0.212 0.000 1.005 158 L CA -0.784 53.944 54.840 -0.187 0.000 0.818 158 L CB 2.085 44.072 42.059 -0.120 0.000 1.259 158 L HN 0.573 nan 8.230 nan 0.000 0.418 159 I N 3.542 124.023 120.570 -0.149 0.000 2.447 159 I HA 0.312 4.486 4.170 0.008 0.000 0.287 159 I C -0.397 175.673 176.117 -0.078 0.000 1.023 159 I CA -0.668 60.558 61.300 -0.124 0.000 1.083 159 I CB 1.661 39.587 38.000 -0.123 0.000 1.245 159 I HN 0.650 nan 8.210 nan 0.000 0.434 160 N N 5.167 123.829 118.700 -0.064 0.000 2.714 160 N HA -0.216 4.529 4.740 0.008 0.000 0.252 160 N C 0.928 176.413 175.510 -0.041 0.000 1.014 160 N CA 1.283 54.306 53.050 -0.044 0.000 0.735 160 N CB -0.972 37.494 38.487 -0.035 0.000 0.924 160 N HN 1.206 nan 8.380 nan 0.000 0.540 161 G N -2.031 106.740 108.800 -0.048 0.000 2.234 161 G HA2 -0.347 3.618 3.960 0.008 0.000 0.260 161 G HA3 -0.347 3.618 3.960 0.008 0.000 0.260 161 G C 0.002 174.878 174.900 -0.040 0.000 0.987 161 G CA 0.944 46.019 45.100 -0.040 0.000 0.625 161 G HN 0.438 nan 8.290 nan 0.000 0.532 162 K N 0.536 120.909 120.400 -0.045 0.000 2.267 162 K HA 0.564 4.889 4.320 0.008 0.000 0.246 162 K C -2.818 173.754 176.600 -0.047 0.000 0.954 162 K CA -2.364 53.900 56.287 -0.038 0.000 0.824 162 K CB 1.642 34.124 32.500 -0.029 0.000 1.167 162 K HN -0.074 nan 8.250 nan 0.000 0.431 163 P HA -0.074 nan 4.420 nan 0.000 0.261 163 P C -0.630 176.653 177.300 -0.028 0.000 1.173 163 P CA 0.321 63.399 63.100 -0.037 0.000 0.760 163 P CB 0.314 31.991 31.700 -0.037 0.000 0.783 164 A N 4.397 127.201 122.820 -0.027 0.000 2.520 164 A HA 0.056 4.381 4.320 0.008 0.000 0.235 164 A C 0.445 178.085 177.584 0.093 0.000 1.065 164 A CA 0.207 52.245 52.037 0.001 0.000 0.764 164 A CB -0.124 18.828 19.000 -0.080 0.000 1.002 164 A HN 0.450 nan 8.150 nan 0.000 0.502 165 K N 1.457 121.912 120.400 0.092 0.000 2.154 165 K HA 0.252 4.576 4.320 0.008 0.000 0.264 165 K C 1.080 177.772 176.600 0.152 0.000 1.008 165 K CA -0.445 55.895 56.287 0.089 0.000 0.937 165 K CB 1.152 33.682 32.500 0.050 0.000 1.002 165 K HN 0.692 nan 8.250 nan 0.000 0.469 166 I N 1.530 122.146 120.570 0.078 0.000 2.399 166 I HA -0.275 3.900 4.170 0.008 0.000 0.254 166 I C 0.861 177.005 176.117 0.046 0.000 1.146 166 I CA 1.845 63.164 61.300 0.032 0.000 1.412 166 I CB 0.087 38.078 38.000 -0.014 0.000 1.076 166 I HN 0.688 nan 8.210 nan 0.000 0.432 167 D N -1.155 119.287 120.400 0.070 0.000 2.501 167 D HA 0.076 4.721 4.640 0.008 0.000 0.226 167 D C -0.085 176.276 176.300 0.101 0.000 1.198 167 D CA -0.388 53.652 54.000 0.067 0.000 0.830 167 D CB -0.526 40.294 40.800 0.032 0.000 1.014 167 D HN 0.110 nan 8.370 nan 0.000 0.496 168 D N 3.096 123.594 120.400 0.162 0.000 2.390 168 D HA 0.151 4.796 4.640 0.008 0.000 0.249 168 D C -1.772 174.629 176.300 0.167 0.000 1.144 168 D CA -0.958 53.120 54.000 0.130 0.000 0.880 168 D CB 1.200 42.049 40.800 0.083 0.000 1.182 168 D HN 0.173 nan 8.370 nan 0.000 0.451 169 P HA 0.103 nan 4.420 nan 0.000 0.272 169 P C 1.060 178.408 177.300 0.080 0.000 1.230 169 P CA -0.315 62.839 63.100 0.090 0.000 0.788 169 P CB 1.133 32.863 31.700 0.050 0.000 0.949 170 I N 0.644 121.280 120.570 0.110 0.000 2.252 170 I HA -0.126 4.049 4.170 0.008 0.000 0.245 170 I C 1.290 177.442 176.117 0.059 0.000 1.102 170 I CA 1.223 62.586 61.300 0.105 0.000 1.385 170 I CB -0.200 37.888 38.000 0.147 0.000 1.064 170 I HN 0.240 nan 8.210 nan 0.000 0.414 171 I N 1.226 121.826 120.570 0.050 0.000 2.353 171 I HA 0.278 4.453 4.170 0.008 0.000 0.293 171 I C -0.673 175.457 176.117 0.021 0.000 0.992 171 I CA -0.362 60.960 61.300 0.037 0.000 1.268 171 I CB 1.281 39.303 38.000 0.036 0.000 1.387 171 I HN -0.039 nan 8.210 nan 0.000 0.478 172 L N 6.278 127.509 121.223 0.015 0.000 2.309 172 L HA 0.584 4.928 4.340 0.008 0.000 0.261 172 L C -0.704 176.171 176.870 0.008 0.000 1.021 172 L CA -0.750 54.093 54.840 0.005 0.000 0.823 172 L CB 2.322 44.375 42.059 -0.010 0.000 1.366 172 L HN 0.177 nan 8.230 nan 0.000 0.423 173 V N 1.163 121.080 119.914 0.005 0.000 2.384 173 V HA 0.542 4.666 4.120 0.008 0.000 0.287 173 V C 0.742 176.837 176.094 0.001 0.000 1.020 173 V CA 0.314 62.617 62.300 0.005 0.000 0.850 173 V CB 0.981 32.807 31.823 0.006 0.000 0.987 173 V HN 0.919 nan 8.190 nan 0.000 0.436 174 G N 4.410 113.212 108.800 0.002 0.000 2.155 174 G HA2 -0.141 3.823 3.960 0.008 0.000 0.257 174 G HA3 -0.141 3.823 3.960 0.008 0.000 0.257 174 G C 0.385 175.282 174.900 -0.006 0.000 0.983 174 G CA 0.243 45.343 45.100 -0.001 0.000 0.676 174 G HN 1.438 nan 8.290 nan 0.000 0.528 175 A N -0.160 122.654 122.820 -0.010 0.000 2.327 175 A HA 0.639 4.963 4.320 0.008 0.000 0.283 175 A C 0.356 177.927 177.584 -0.022 0.000 1.127 175 A CA -0.448 51.577 52.037 -0.020 0.000 0.810 175 A CB 0.361 19.343 19.000 -0.031 0.000 1.066 175 A HN 0.300 nan 8.150 nan 0.000 0.492 176 N N 2.117 120.800 118.700 -0.028 0.000 2.405 176 N HA 0.305 5.050 4.740 0.008 0.000 0.260 176 N C -0.325 175.153 175.510 -0.054 0.000 1.152 176 N CA 0.140 53.173 53.050 -0.030 0.000 0.948 176 N CB 0.738 39.209 38.487 -0.027 0.000 1.111 176 N HN 0.804 nan 8.380 nan 0.000 0.485 177 E N -0.339 119.829 120.200 -0.055 0.000 2.383 177 E HA 0.719 5.074 4.350 0.008 0.000 0.275 177 E C -1.224 175.316 176.600 -0.101 0.000 0.918 177 E CA -1.014 55.316 56.400 -0.117 0.000 0.764 177 E CB 1.479 31.085 29.700 -0.158 0.000 1.252 177 E HN 0.351 nan 8.360 nan 0.000 0.449 178 S N 0.919 116.491 115.700 -0.212 0.000 2.607 178 S HA 0.626 5.101 4.470 0.008 0.000 0.273 178 S C -1.474 172.926 174.600 -0.333 0.000 1.148 178 S CA -0.863 57.271 58.200 -0.110 0.000 0.833 178 S CB 0.691 63.874 63.200 -0.028 0.000 1.130 178 S HN 0.532 nan 8.310 nan 0.000 0.470 179 Y N 0.444 120.830 120.300 0.142 0.000 2.462 179 Y HA 0.666 5.220 4.550 0.008 0.000 0.346 179 Y C 0.073 176.097 175.900 0.207 0.000 0.976 179 Y CA -0.616 57.632 58.100 0.247 0.000 1.044 179 Y CB 2.135 40.816 38.460 0.367 0.000 1.230 179 Y HN 0.951 nan 8.280 nan 0.000 0.455 180 E N 2.354 122.714 120.200 0.267 0.000 2.390 180 E HA 0.507 4.861 4.350 0.008 0.000 0.277 180 E C -3.317 173.318 176.600 0.058 0.000 0.939 180 E CA -2.740 53.599 56.400 -0.101 0.000 0.769 180 E CB 2.922 32.550 29.700 -0.120 0.000 1.251 180 E HN 0.136 nan 8.360 nan 0.000 0.450 181 P HA 0.204 nan 4.420 nan 0.000 0.276 181 P C -0.983 176.367 177.300 0.084 0.000 1.230 181 P CA -0.307 62.861 63.100 0.113 0.000 0.776 181 P CB 0.746 32.490 31.700 0.074 0.000 0.888 182 R N 1.466 122.044 120.500 0.131 0.000 2.698 182 R HA 0.416 4.761 4.340 0.008 0.000 0.275 182 R C -0.003 176.374 176.300 0.129 0.000 1.001 182 R CA -0.748 55.440 56.100 0.146 0.000 0.896 182 R CB 1.562 31.994 30.300 0.220 0.000 1.218 182 R HN 0.644 nan 8.270 nan 0.000 0.462 183 C N 0.212 119.603 119.300 0.151 0.000 2.705 183 C HA 0.218 4.683 4.460 0.008 0.000 0.382 183 C C 2.118 177.171 174.990 0.106 0.000 1.322 183 C CA -0.615 58.470 59.018 0.112 0.000 2.290 183 C CB 0.443 28.254 27.740 0.118 0.000 2.650 183 C HN 1.033 nan 8.230 nan 0.000 0.695 184 R N 1.283 121.816 120.500 0.056 0.000 2.103 184 R HA -0.155 4.190 4.340 0.008 0.000 0.242 184 R C 2.102 178.422 176.300 0.035 0.000 1.142 184 R CA 2.213 58.348 56.100 0.058 0.000 0.960 184 R CB -0.781 29.534 30.300 0.026 0.000 0.858 184 R HN 0.947 nan 8.270 nan 0.000 0.439 185 A N -0.310 122.472 122.820 -0.064 0.000 2.067 185 A HA -0.138 4.187 4.320 0.008 0.000 0.219 185 A C 0.976 178.338 177.584 -0.370 0.000 1.158 185 A CA 1.462 53.358 52.037 -0.235 0.000 0.661 185 A CB -0.371 18.414 19.000 -0.359 0.000 0.801 185 A HN 0.630 nan 8.150 nan 0.000 0.452 186 H N -2.847 116.271 119.070 0.080 0.000 2.893 186 H HA 0.181 4.738 4.556 0.002 0.000 0.270 186 H C 0.328 175.725 175.328 0.115 0.000 1.095 186 H CA -0.342 55.751 56.048 0.075 0.000 1.186 186 H CB 0.169 29.965 29.762 0.057 0.000 1.562 186 H HN 0.577 nan 8.280 nan 0.000 0.536 187 H N 1.289 120.419 119.070 0.101 0.000 2.620 187 H HA 0.296 4.856 4.556 0.007 0.000 0.313 187 H C -0.730 174.638 175.328 0.066 0.000 1.075 187 H CA -0.235 55.867 56.048 0.091 0.000 1.397 187 H CB 0.557 30.369 29.762 0.084 0.000 1.446 187 H HN 0.202 nan 8.280 nan 0.000 0.493 188 I N 5.957 126.331 120.570 -0.327 0.000 2.447 188 I HA 0.127 4.302 4.170 0.008 0.000 0.287 188 I C -0.639 175.296 176.117 -0.305 0.000 1.023 188 I CA -0.842 60.323 61.300 -0.226 0.000 1.083 188 I CB 2.071 40.020 38.000 -0.084 0.000 1.245 188 I HN 0.259 nan 8.210 nan 0.000 0.434 189 V N 5.724 125.512 119.914 -0.210 0.000 2.347 189 V HA 0.546 4.670 4.120 0.008 0.000 0.280 189 V C 0.608 176.675 176.094 -0.044 0.000 1.021 189 V CA -0.658 61.578 62.300 -0.106 0.000 0.847 189 V CB 1.331 33.109 31.823 -0.075 0.000 0.990 189 V HN 0.830 nan 8.190 nan 0.000 0.444 190 A N 7.696 130.507 122.820 -0.015 0.000 2.407 190 A HA 0.624 4.949 4.320 0.008 0.000 0.248 190 A C -2.309 175.276 177.584 0.001 0.000 1.082 190 A CA -1.087 50.947 52.037 -0.007 0.000 0.785 190 A CB -0.131 18.869 19.000 -0.000 0.000 1.020 190 A HN 0.656 nan 8.150 nan 0.000 0.489 191 P HA 0.103 nan 4.420 nan 0.000 0.267 191 P C 0.298 177.601 177.300 0.005 0.000 1.200 191 P CA 0.104 63.203 63.100 -0.001 0.000 0.772 191 P CB 0.652 32.350 31.700 -0.003 0.000 0.855 192 S N 0.000 115.703 115.700 0.005 0.000 2.498 192 S HA 0.000 4.475 4.470 0.008 0.000 0.327 192 S CA 0.000 58.205 58.200 0.009 0.000 1.107 192 S CB 0.000 63.205 63.200 0.007 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517