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 2wvd_1_A DATA FIRST_RESID 6 DATA SEQUENCE KDDSIIRFSV SLQQNLLDEL DNRIIKNGYS SRSELVRDMI REKLVEDNWA DATA SEQUENCE XXXPNDESKI AVLVVIYDHH QRELNQRMID IQHASGTHVL STTHIHMDEH DATA SEQUENCE NCLETIILQG NSFEIQRLQL EIGGLRGVKF AKLTKA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.604 176.600 0.006 0.000 0.988 6 K CA 0.000 56.291 56.287 0.007 0.000 0.838 6 K CB 0.000 32.504 32.500 0.006 0.000 1.064 7 D N -0.064 120.340 120.400 0.007 0.000 2.394 7 D HA 0.308 4.949 4.640 0.001 0.000 0.237 7 D C 1.015 177.319 176.300 0.006 0.000 1.028 7 D CA 1.157 55.160 54.000 0.005 0.000 0.937 7 D CB -0.115 40.688 40.800 0.005 0.000 1.072 7 D HN 0.947 nan 8.370 nan 0.000 0.457 8 D N 0.187 120.592 120.400 0.008 0.000 2.359 8 D HA 0.530 5.170 4.640 0.001 0.000 0.230 8 D C 0.440 176.748 176.300 0.013 0.000 1.118 8 D CA 0.169 54.175 54.000 0.011 0.000 0.844 8 D CB 0.799 41.606 40.800 0.012 0.000 1.059 8 D HN 0.563 nan 8.370 nan 0.000 0.493 9 S N 0.728 116.436 115.700 0.014 0.000 2.666 9 S HA 0.717 5.188 4.470 0.001 0.000 0.279 9 S C 0.049 174.664 174.600 0.024 0.000 1.149 9 S CA -0.715 57.495 58.200 0.017 0.000 1.020 9 S CB 0.971 64.180 63.200 0.015 0.000 1.127 9 S HN 0.485 nan 8.310 nan 0.000 0.537 10 I N 1.855 122.441 120.570 0.027 0.000 2.321 10 I HA 0.418 4.588 4.170 0.001 0.000 0.291 10 I C -0.463 175.680 176.117 0.044 0.000 0.998 10 I CA -0.855 60.466 61.300 0.035 0.000 1.227 10 I CB 0.581 38.599 38.000 0.030 0.000 1.368 10 I HN 0.511 nan 8.210 nan 0.000 0.466 11 I N 5.918 126.527 120.570 0.065 0.000 2.797 11 I HA 0.572 4.743 4.170 0.001 0.000 0.307 11 I C 0.193 176.390 176.117 0.132 0.000 1.033 11 I CA -0.880 60.472 61.300 0.086 0.000 1.071 11 I CB 1.843 39.891 38.000 0.081 0.000 1.255 11 I HN 0.406 nan 8.210 nan 0.000 0.445 12 R N 3.173 123.762 120.500 0.150 0.000 2.686 12 R HA 0.748 5.088 4.340 0.001 0.000 0.286 12 R C -1.496 174.969 176.300 0.275 0.000 0.969 12 R CA -0.555 55.636 56.100 0.151 0.000 0.898 12 R CB 2.945 33.284 30.300 0.064 0.000 1.183 12 R HN 0.703 nan 8.270 nan 0.000 0.456 13 F N -1.891 118.058 119.950 -0.003 0.000 2.719 13 F HA 0.525 5.052 4.527 0.001 0.000 0.309 13 F C -1.147 174.650 175.800 -0.005 0.000 1.138 13 F CA -0.923 57.075 58.000 -0.003 0.000 0.943 13 F CB 1.336 40.334 39.000 -0.003 0.000 1.304 13 F HN 0.188 nan 8.300 nan 0.000 0.445 14 S N 1.012 116.697 115.700 -0.024 0.000 2.617 14 S HA 0.783 5.254 4.470 0.001 0.000 0.283 14 S C -0.896 173.637 174.600 -0.111 0.000 1.189 14 S CA -0.710 57.417 58.200 -0.120 0.000 1.036 14 S CB 1.825 65.013 63.200 -0.020 0.000 1.014 14 S HN 0.560 nan 8.310 nan 0.000 0.522 15 V N 2.220 122.049 119.914 -0.141 0.000 2.483 15 V HA 0.400 4.521 4.120 0.001 0.000 0.297 15 V C -0.276 175.794 176.094 -0.040 0.000 1.027 15 V CA -0.727 61.528 62.300 -0.075 0.000 0.855 15 V CB 1.745 33.493 31.823 -0.125 0.000 0.995 15 V HN 0.856 nan 8.190 nan 0.000 0.424 16 S N 6.423 122.119 115.700 -0.006 0.000 2.499 16 S HA 0.831 5.302 4.470 0.001 0.000 0.279 16 S C -0.503 174.093 174.600 -0.008 0.000 1.219 16 S CA -0.501 57.695 58.200 -0.006 0.000 1.062 16 S CB 0.904 64.108 63.200 0.006 0.000 0.978 16 S HN 0.623 nan 8.310 nan 0.000 0.489 17 L N -0.610 120.605 121.223 -0.013 0.000 2.671 17 L HA 0.779 5.120 4.340 0.001 0.000 0.259 17 L C -0.162 176.701 176.870 -0.011 0.000 1.021 17 L CA -1.460 53.373 54.840 -0.012 0.000 0.871 17 L CB -0.008 42.040 42.059 -0.017 0.000 1.472 17 L HN 0.526 nan 8.230 nan 0.000 0.410 18 Q N 0.334 120.130 119.800 -0.008 0.000 2.395 18 Q HA 0.291 4.631 4.340 0.001 0.000 0.271 18 Q C 0.877 176.871 176.000 -0.009 0.000 1.026 18 Q CA 0.827 56.626 55.803 -0.007 0.000 0.900 18 Q CB 0.007 28.742 28.738 -0.004 0.000 1.266 18 Q HN 0.887 nan 8.270 nan 0.000 0.430 19 Q N 1.302 121.097 119.800 -0.009 0.000 2.077 19 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 19 Q C 1.674 177.669 176.000 -0.009 0.000 0.989 19 Q CA 3.127 58.924 55.803 -0.010 0.000 0.853 19 Q CB -0.277 28.456 28.738 -0.008 0.000 0.907 19 Q HN 1.028 nan 8.270 nan 0.000 0.418 20 N N -0.470 118.226 118.700 -0.007 0.000 2.149 20 N HA -0.195 4.546 4.740 0.001 0.000 0.188 20 N C 1.566 177.072 175.510 -0.005 0.000 1.019 20 N CA 1.306 54.353 53.050 -0.005 0.000 0.857 20 N CB -0.523 37.962 38.487 -0.003 0.000 0.997 20 N HN 0.255 nan 8.380 nan 0.000 0.426 21 L N 0.214 121.433 121.223 -0.006 0.000 2.046 21 L HA 0.054 4.395 4.340 0.001 0.000 0.208 21 L C 2.034 178.896 176.870 -0.014 0.000 1.077 21 L CA 1.228 56.064 54.840 -0.008 0.000 0.747 21 L CB -0.932 41.123 42.059 -0.007 0.000 0.896 21 L HN 0.342 nan 8.230 nan 0.000 0.432 22 L N -0.341 120.872 121.223 -0.017 0.000 2.046 22 L HA -0.210 4.131 4.340 0.001 0.000 0.208 22 L C 2.090 178.949 176.870 -0.019 0.000 1.077 22 L CA 1.908 56.734 54.840 -0.023 0.000 0.747 22 L CB -1.111 40.934 42.059 -0.024 0.000 0.896 22 L HN 0.308 nan 8.230 nan 0.000 0.432 23 D N -0.125 120.267 120.400 -0.013 0.000 2.116 23 D HA -0.210 4.431 4.640 0.001 0.000 0.193 23 D C 2.053 178.349 176.300 -0.007 0.000 0.998 23 D CA 1.728 55.723 54.000 -0.009 0.000 0.836 23 D CB -0.090 40.707 40.800 -0.006 0.000 0.951 23 D HN 0.577 nan 8.370 nan 0.000 0.449 24 E N 0.166 120.362 120.200 -0.007 0.000 2.106 24 E HA -0.136 4.215 4.350 0.001 0.000 0.192 24 E C 2.281 178.876 176.600 -0.009 0.000 0.984 24 E CA 0.217 56.615 56.400 -0.004 0.000 0.806 24 E CB -0.222 29.477 29.700 -0.001 0.000 0.750 24 E HN 0.186 nan 8.360 nan 0.000 0.458 25 L N 2.324 123.535 121.223 -0.021 0.000 2.013 25 L HA -0.205 4.136 4.340 0.001 0.000 0.212 25 L C 1.618 178.470 176.870 -0.030 0.000 1.073 25 L CA 1.998 56.815 54.840 -0.039 0.000 0.753 25 L CB -0.429 41.599 42.059 -0.052 0.000 0.890 25 L HN -0.088 nan 8.230 nan 0.000 0.432 26 D N -0.525 119.864 120.400 -0.018 0.000 2.144 26 D HA -0.152 4.489 4.640 0.001 0.000 0.199 26 D C 1.888 178.195 176.300 0.012 0.000 0.984 26 D CA 1.073 55.071 54.000 -0.005 0.000 0.834 26 D CB -0.251 40.546 40.800 -0.005 0.000 0.955 26 D HN 0.435 nan 8.370 nan 0.000 0.465 27 N N 0.721 119.428 118.700 0.011 0.000 2.058 27 N HA -0.106 4.634 4.740 0.001 0.000 0.191 27 N C 1.793 177.325 175.510 0.038 0.000 1.037 27 N CA 0.582 53.645 53.050 0.021 0.000 0.848 27 N CB -0.260 38.236 38.487 0.015 0.000 1.021 27 N HN 0.072 nan 8.380 nan 0.000 0.422 28 R N 0.891 121.413 120.500 0.037 0.000 2.103 28 R HA -0.066 4.275 4.340 0.001 0.000 0.242 28 R C 2.064 178.448 176.300 0.141 0.000 1.142 28 R CA 0.700 56.842 56.100 0.070 0.000 0.960 28 R CB -0.711 29.610 30.300 0.035 0.000 0.858 28 R HN 0.301 nan 8.270 nan 0.000 0.439 29 I N 0.628 121.260 120.570 0.104 0.000 2.099 29 I HA -0.291 3.880 4.170 0.001 0.000 0.239 29 I C 2.480 178.693 176.117 0.159 0.000 1.066 29 I CA 1.416 62.822 61.300 0.177 0.000 1.324 29 I CB -0.891 37.153 38.000 0.074 0.000 1.037 29 I HN 0.105 nan 8.210 nan 0.000 0.401 30 I N 0.596 121.217 120.570 0.085 0.000 2.179 30 I HA -0.311 3.859 4.170 0.001 0.000 0.242 30 I C 2.677 178.825 176.117 0.051 0.000 1.088 30 I CA 1.465 62.798 61.300 0.056 0.000 1.357 30 I CB -0.443 37.578 38.000 0.034 0.000 1.051 30 I HN 0.215 nan 8.210 nan 0.000 0.409 31 K N 0.943 121.378 120.400 0.058 0.000 2.097 31 K HA -0.102 4.219 4.320 0.001 0.000 0.205 31 K C 1.489 178.114 176.600 0.042 0.000 1.050 31 K CA 1.464 57.778 56.287 0.044 0.000 0.938 31 K CB -0.011 32.517 32.500 0.046 0.000 0.718 31 K HN 0.426 nan 8.250 nan 0.000 0.442 32 N N -1.060 117.688 118.700 0.080 0.000 2.280 32 N HA 0.044 4.785 4.740 0.001 0.000 0.192 32 N C 0.040 175.481 175.510 -0.114 0.000 1.109 32 N CA 0.370 53.435 53.050 0.024 0.000 0.855 32 N CB 1.003 39.581 38.487 0.152 0.000 0.974 32 N HN 0.292 nan 8.380 nan 0.000 0.482 33 G N 1.254 110.034 108.800 -0.032 0.000 2.212 33 G HA2 -0.285 3.676 3.960 0.001 0.000 0.255 33 G HA3 -0.285 3.676 3.960 0.001 0.000 0.255 33 G C -0.531 174.296 174.900 -0.123 0.000 1.062 33 G CA -0.244 44.812 45.100 -0.073 0.000 0.815 33 G HN 0.308 nan 8.290 nan 0.000 0.497 34 Y N 0.617 120.916 120.300 -0.001 0.000 2.336 34 Y HA 0.349 4.899 4.550 0.001 0.000 0.331 34 Y C 2.035 177.934 175.900 -0.003 0.000 1.211 34 Y CA 0.406 58.505 58.100 -0.001 0.000 1.346 34 Y CB 1.276 39.735 38.460 -0.002 0.000 1.271 34 Y HN 0.298 nan 8.280 nan 0.000 0.538 35 S N -0.392 115.399 115.700 0.151 0.000 2.436 35 S HA 0.032 4.503 4.470 0.001 0.000 0.228 35 S C 0.665 175.312 174.600 0.078 0.000 1.014 35 S CA 0.577 58.826 58.200 0.083 0.000 0.950 35 S CB 0.077 63.311 63.200 0.057 0.000 0.784 35 S HN 0.471 nan 8.310 nan 0.000 0.504 36 S N -0.874 114.886 115.700 0.100 0.000 2.596 36 S HA 0.522 4.993 4.470 0.001 0.000 0.270 36 S C 0.188 174.792 174.600 0.007 0.000 1.155 36 S CA -0.890 57.336 58.200 0.043 0.000 0.827 36 S CB 1.317 64.534 63.200 0.028 0.000 1.130 36 S HN 0.240 nan 8.310 nan 0.000 0.467 37 R N 0.869 121.351 120.500 -0.030 0.000 2.090 37 R HA 0.025 4.365 4.340 0.001 0.000 0.228 37 R C 2.085 178.333 176.300 -0.088 0.000 1.110 37 R CA 1.591 57.647 56.100 -0.074 0.000 0.973 37 R CB -0.456 29.802 30.300 -0.071 0.000 0.869 37 R HN 0.541 nan 8.270 nan 0.000 0.440 38 S N 0.744 116.408 115.700 -0.060 0.000 2.382 38 S HA -0.167 4.304 4.470 0.001 0.000 0.228 38 S C 1.747 176.327 174.600 -0.033 0.000 1.027 38 S CA 1.034 59.202 58.200 -0.053 0.000 0.991 38 S CB -0.093 63.086 63.200 -0.035 0.000 0.823 38 S HN 0.357 nan 8.310 nan 0.000 0.469 39 E N 0.628 120.824 120.200 -0.007 0.000 2.051 39 E HA -0.161 4.190 4.350 0.001 0.000 0.192 39 E C 2.094 178.681 176.600 -0.022 0.000 0.991 39 E CA 0.956 57.381 56.400 0.042 0.000 0.799 39 E CB -0.146 29.635 29.700 0.135 0.000 0.748 39 E HN 0.292 nan 8.360 nan 0.000 0.449 40 L N 0.802 121.899 121.223 -0.209 0.000 2.046 40 L HA -0.139 4.202 4.340 0.001 0.000 0.208 40 L C 2.317 179.052 176.870 -0.226 0.000 1.077 40 L CA 1.376 55.924 54.840 -0.488 0.000 0.747 40 L CB -0.838 40.812 42.059 -0.682 0.000 0.896 40 L HN 0.001 nan 8.230 nan 0.000 0.432 41 V N -0.035 119.794 119.914 -0.142 0.000 2.343 41 V HA -0.251 3.870 4.120 0.001 0.000 0.247 41 V C 2.758 178.837 176.094 -0.026 0.000 1.051 41 V CA 1.808 64.063 62.300 -0.075 0.000 1.036 41 V CB -0.697 31.086 31.823 -0.067 0.000 0.654 41 V HN 0.436 nan 8.190 nan 0.000 0.451 42 R N -0.050 120.443 120.500 -0.011 0.000 2.081 42 R HA -0.168 4.173 4.340 0.001 0.000 0.235 42 R C 2.090 178.406 176.300 0.026 0.000 1.131 42 R CA 1.830 57.943 56.100 0.022 0.000 0.960 42 R CB -0.428 29.892 30.300 0.033 0.000 0.856 42 R HN 0.511 nan 8.270 nan 0.000 0.436 43 D N 0.273 120.688 120.400 0.024 0.000 2.144 43 D HA -0.146 4.495 4.640 0.001 0.000 0.199 43 D C 1.876 178.193 176.300 0.029 0.000 0.984 43 D CA 1.290 55.319 54.000 0.048 0.000 0.834 43 D CB -0.064 40.796 40.800 0.100 0.000 0.955 43 D HN 0.200 nan 8.370 nan 0.000 0.465 44 M N -0.254 119.346 119.600 0.001 0.000 2.132 44 M HA -0.064 4.416 4.480 0.001 0.000 0.263 44 M C 2.152 178.461 176.300 0.015 0.000 1.065 44 M CA 1.034 56.335 55.300 0.003 0.000 1.122 44 M CB -0.112 32.478 32.600 -0.017 0.000 1.365 44 M HN 0.012 nan 8.290 nan 0.000 0.411 45 I N -0.456 120.126 120.570 0.020 0.000 2.252 45 I HA -0.268 3.903 4.170 0.001 0.000 0.245 45 I C 2.649 178.782 176.117 0.026 0.000 1.102 45 I CA 1.180 62.497 61.300 0.028 0.000 1.385 45 I CB -0.568 37.457 38.000 0.042 0.000 1.064 45 I HN 0.320 nan 8.210 nan 0.000 0.414 46 R N 1.336 121.853 120.500 0.029 0.000 2.105 46 R HA -0.246 4.095 4.340 0.001 0.000 0.239 46 R C 2.164 178.479 176.300 0.026 0.000 1.135 46 R CA 1.807 57.923 56.100 0.028 0.000 0.967 46 R CB -0.176 30.143 30.300 0.033 0.000 0.861 46 R HN 0.359 nan 8.270 nan 0.000 0.442 47 E N 0.075 120.291 120.200 0.027 0.000 2.058 47 E HA -0.214 4.137 4.350 0.001 0.000 0.194 47 E C 1.455 178.068 176.600 0.021 0.000 0.997 47 E CA 1.382 57.798 56.400 0.025 0.000 0.801 47 E CB 0.217 29.933 29.700 0.027 0.000 0.746 47 E HN 0.117 nan 8.360 nan 0.000 0.450 48 K N 0.372 120.783 120.400 0.018 0.000 2.167 48 K HA -0.043 4.278 4.320 0.001 0.000 0.203 48 K C 2.188 178.796 176.600 0.013 0.000 1.052 48 K CA 0.394 56.689 56.287 0.014 0.000 0.956 48 K CB -0.480 32.027 32.500 0.012 0.000 0.735 48 K HN 0.266 nan 8.250 nan 0.000 0.451 49 L N 0.881 122.114 121.223 0.015 0.000 2.083 49 L HA -0.159 4.181 4.340 0.001 0.000 0.209 49 L C 1.914 178.792 176.870 0.013 0.000 1.083 49 L CA 0.963 55.811 54.840 0.014 0.000 0.752 49 L CB -0.119 41.949 42.059 0.015 0.000 0.899 49 L HN -0.155 nan 8.230 nan 0.000 0.433 50 V N 0.049 119.973 119.914 0.015 0.000 2.490 50 V HA -0.209 3.912 4.120 0.001 0.000 0.250 50 V C 2.393 178.495 176.094 0.013 0.000 1.061 50 V CA 1.640 63.949 62.300 0.014 0.000 1.064 50 V CB -0.519 31.314 31.823 0.016 0.000 0.670 50 V HN 0.499 nan 8.190 nan 0.000 0.461 51 E N -0.655 119.552 120.200 0.013 0.000 2.299 51 E HA -0.097 4.253 4.350 0.001 0.000 0.193 51 E C 1.650 178.256 176.600 0.010 0.000 0.998 51 E CA 0.441 56.847 56.400 0.011 0.000 0.851 51 E CB -0.284 29.422 29.700 0.011 0.000 0.795 51 E HN 0.543 nan 8.360 nan 0.000 0.492 52 D N 0.790 121.196 120.400 0.010 0.000 2.384 52 D HA -0.112 4.529 4.640 0.001 0.000 0.222 52 D C 1.750 178.055 176.300 0.010 0.000 0.976 52 D CA 0.883 54.889 54.000 0.010 0.000 0.915 52 D CB -0.672 40.133 40.800 0.009 0.000 0.896 52 D HN 0.380 nan 8.370 nan 0.000 0.523 53 N N 0.094 118.799 118.700 0.009 0.000 2.120 53 N HA -0.089 4.652 4.740 0.001 0.000 0.188 53 N C 1.055 176.571 175.510 0.009 0.000 1.024 53 N CA 1.648 54.704 53.050 0.009 0.000 0.852 53 N CB -0.884 37.608 38.487 0.008 0.000 1.003 53 N HN 0.406 nan 8.380 nan 0.000 0.424 54 W N -1.731 119.574 121.300 0.010 0.000 2.600 54 W HA 0.871 5.531 4.660 0.001 0.000 0.325 54 W C 0.712 177.237 176.519 0.012 0.000 1.034 54 W CA -1.056 56.295 57.345 0.010 0.000 1.226 54 W CB -0.277 29.189 29.460 0.009 0.000 1.379 54 W HN 1.390 nan 8.180 nan 0.000 0.466 60 N N 0.291 118.993 118.700 0.002 0.000 2.159 60 N HA 0.150 4.890 4.740 0.001 0.000 0.217 60 N C 0.124 175.632 175.510 -0.004 0.000 1.223 60 N CA 0.169 53.218 53.050 -0.002 0.000 0.896 60 N CB -0.086 38.395 38.487 -0.009 0.000 1.064 60 N HN 0.332 nan 8.380 nan 0.000 0.518 61 D N 0.639 121.038 120.400 -0.002 0.000 2.346 61 D HA 0.059 4.700 4.640 0.001 0.000 0.267 61 D C 0.084 176.378 176.300 -0.010 0.000 1.320 61 D CA -0.058 53.938 54.000 -0.006 0.000 0.951 61 D CB 0.283 41.082 40.800 -0.002 0.000 1.079 61 D HN 0.524 nan 8.370 nan 0.000 0.509 62 E N 1.012 121.197 120.200 -0.024 0.000 2.419 62 E HA -0.037 4.314 4.350 0.001 0.000 0.190 62 E C 0.642 177.208 176.600 -0.057 0.000 1.040 62 E CA -0.096 56.278 56.400 -0.045 0.000 0.900 62 E CB 0.398 30.057 29.700 -0.068 0.000 1.054 62 E HN 0.426 nan 8.360 nan 0.000 0.462 63 S N 0.834 116.514 115.700 -0.034 0.000 2.575 63 S HA 0.034 4.505 4.470 0.001 0.000 0.215 63 S C 0.600 175.190 174.600 -0.016 0.000 0.966 63 S CA -0.235 57.949 58.200 -0.026 0.000 0.911 63 S CB 0.087 63.278 63.200 -0.016 0.000 0.780 63 S HN 0.063 nan 8.310 nan 0.000 0.514 64 K N 1.296 121.687 120.400 -0.015 0.000 2.295 64 K HA 0.316 4.637 4.320 0.001 0.000 0.270 64 K C -0.377 176.221 176.600 -0.004 0.000 1.011 64 K CA 0.223 56.507 56.287 -0.005 0.000 0.953 64 K CB 0.674 33.174 32.500 -0.001 0.000 0.956 64 K HN 0.334 nan 8.250 nan 0.000 0.477 65 I N 0.852 121.423 120.570 0.002 0.000 2.646 65 I HA 0.548 4.718 4.170 0.001 0.000 0.299 65 I C -0.461 175.660 176.117 0.006 0.000 1.036 65 I CA -0.846 60.457 61.300 0.006 0.000 1.074 65 I CB 2.109 40.114 38.000 0.009 0.000 1.258 65 I HN 0.663 nan 8.210 nan 0.000 0.430 66 A N 4.242 127.066 122.820 0.007 0.000 2.609 66 A HA 0.839 5.159 4.320 0.001 0.000 0.291 66 A C -1.666 175.923 177.584 0.008 0.000 1.096 66 A CA -0.536 51.504 52.037 0.005 0.000 0.684 66 A CB 1.911 20.910 19.000 -0.001 0.000 1.282 66 A HN 0.350 nan 8.150 nan 0.000 0.412 67 V N 0.927 120.846 119.914 0.008 0.000 2.487 67 V HA 0.579 4.700 4.120 0.001 0.000 0.298 67 V C -0.874 175.225 176.094 0.010 0.000 1.028 67 V CA -0.393 61.914 62.300 0.011 0.000 0.860 67 V CB 1.349 33.182 31.823 0.016 0.000 0.991 67 V HN 0.822 nan 8.190 nan 0.000 0.427 68 L N 6.076 127.302 121.223 0.006 0.000 2.287 68 L HA 0.687 5.028 4.340 0.001 0.000 0.287 68 L C -0.514 176.372 176.870 0.027 0.000 1.022 68 L CA 0.007 54.849 54.840 0.004 0.000 0.814 68 L CB 1.659 43.708 42.059 -0.016 0.000 1.217 68 L HN 0.476 nan 8.230 nan 0.000 0.420 69 V N 5.987 125.941 119.914 0.066 0.000 2.394 69 V HA 0.580 4.701 4.120 0.001 0.000 0.282 69 V C -0.289 175.919 176.094 0.189 0.000 1.031 69 V CA -0.521 61.858 62.300 0.130 0.000 0.881 69 V CB 1.590 33.529 31.823 0.193 0.000 0.982 69 V HN 0.543 nan 8.190 nan 0.000 0.451 70 V N 6.153 126.180 119.914 0.188 0.000 2.789 70 V HA 0.563 4.684 4.120 0.001 0.000 0.311 70 V C -0.470 175.802 176.094 0.296 0.000 1.073 70 V CA -0.528 61.916 62.300 0.240 0.000 0.921 70 V CB 2.329 34.257 31.823 0.174 0.000 1.009 70 V HN 0.684 nan 8.190 nan 0.000 0.426 71 I N 5.116 125.884 120.570 0.330 0.000 2.418 71 I HA 0.588 4.759 4.170 0.001 0.000 0.287 71 I C -1.128 175.143 176.117 0.255 0.000 1.008 71 I CA -0.565 60.858 61.300 0.206 0.000 1.104 71 I CB 1.494 39.583 38.000 0.149 0.000 1.264 71 I HN 0.807 nan 8.210 nan 0.000 0.438 72 Y N 2.794 123.136 120.300 0.069 0.000 2.588 72 Y HA 0.520 5.071 4.550 0.001 0.000 0.343 72 Y C -0.821 175.106 175.900 0.046 0.000 1.065 72 Y CA -1.500 56.634 58.100 0.056 0.000 1.038 72 Y CB 0.870 39.358 38.460 0.047 0.000 1.297 72 Y HN 0.347 nan 8.280 nan 0.000 0.467 73 D N 1.609 122.096 120.400 0.146 0.000 2.344 73 D HA 0.038 4.679 4.640 0.001 0.000 0.253 73 D C 0.696 177.021 176.300 0.040 0.000 1.255 73 D CA 0.161 54.180 54.000 0.032 0.000 0.894 73 D CB 0.203 41.073 40.800 0.117 0.000 1.067 73 D HN 0.852 nan 8.370 nan 0.000 0.492 74 H N 1.174 120.138 119.070 -0.178 0.000 2.563 74 H HA 0.051 4.608 4.556 0.002 0.000 0.272 74 H C 0.591 175.789 175.328 -0.217 0.000 1.005 74 H CA 0.976 56.917 56.048 -0.179 0.000 1.171 74 H CB -0.233 29.235 29.762 -0.491 0.000 1.351 74 H HN 0.506 nan 8.280 nan 0.000 0.602 75 H N -0.199 118.722 119.070 -0.247 0.000 2.551 75 H HA 0.149 4.706 4.556 0.002 0.000 0.271 75 H C 0.605 175.927 175.328 -0.010 0.000 0.984 75 H CA -0.374 55.588 56.048 -0.143 0.000 1.164 75 H CB 0.442 30.020 29.762 -0.307 0.000 1.437 75 H HN 0.245 nan 8.280 nan 0.000 0.550 76 Q N 1.164 121.037 119.800 0.121 0.000 2.361 76 Q HA 0.059 4.400 4.340 0.001 0.000 0.276 76 Q C 0.659 176.710 176.000 0.086 0.000 1.022 76 Q CA 0.086 55.954 55.803 0.108 0.000 0.898 76 Q CB 0.362 29.165 28.738 0.107 0.000 1.246 76 Q HN 0.544 nan 8.270 nan 0.000 0.410 77 R N 3.449 123.989 120.500 0.066 0.000 3.097 77 R HA -0.009 4.332 4.340 0.001 0.000 0.212 77 R C -0.007 176.316 176.300 0.037 0.000 1.651 77 R CA 0.194 56.325 56.100 0.050 0.000 1.134 77 R CB -1.188 29.136 30.300 0.039 0.000 1.241 77 R HN 0.573 nan 8.270 nan 0.000 0.640 78 E N -0.315 119.909 120.200 0.040 0.000 2.264 78 E HA -0.180 4.171 4.350 0.001 0.000 0.223 78 E C 0.648 177.248 176.600 0.000 0.000 1.220 78 E CA 0.993 57.406 56.400 0.021 0.000 0.692 78 E CB -2.093 27.617 29.700 0.016 0.000 1.203 78 E HN 0.617 nan 8.360 nan 0.000 0.384 79 L N -0.071 121.150 121.223 -0.003 0.000 2.209 79 L HA 0.107 4.447 4.340 0.001 0.000 0.207 79 L C 1.724 178.524 176.870 -0.117 0.000 1.094 79 L CA 1.535 56.345 54.840 -0.050 0.000 0.790 79 L CB -0.149 41.891 42.059 -0.033 0.000 0.932 79 L HN 0.187 nan 8.230 nan 0.000 0.447 80 N N -0.018 118.624 118.700 -0.097 0.000 2.036 80 N HA -0.274 4.467 4.740 0.001 0.000 0.195 80 N C 1.834 177.288 175.510 -0.093 0.000 1.037 80 N CA 1.729 54.712 53.050 -0.112 0.000 0.855 80 N CB -0.115 38.358 38.487 -0.023 0.000 1.033 80 N HN 0.435 nan 8.380 nan 0.000 0.423 81 Q N 1.397 121.162 119.800 -0.057 0.000 2.084 81 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 81 Q C 1.941 177.900 176.000 -0.068 0.000 0.978 81 Q CA 1.500 57.272 55.803 -0.052 0.000 0.844 81 Q CB -0.193 28.531 28.738 -0.023 0.000 0.898 81 Q HN 0.266 nan 8.270 nan 0.000 0.426 82 R N -0.969 119.492 120.500 -0.065 0.000 2.096 82 R HA -0.053 4.288 4.340 0.001 0.000 0.235 82 R C 2.412 178.657 176.300 -0.092 0.000 1.127 82 R CA 1.780 57.842 56.100 -0.065 0.000 0.968 82 R CB -0.232 30.036 30.300 -0.054 0.000 0.861 82 R HN 0.362 nan 8.270 nan 0.000 0.440 83 M N 0.013 119.537 119.600 -0.126 0.000 2.132 83 M HA -0.133 4.348 4.480 0.001 0.000 0.263 83 M C 2.167 178.374 176.300 -0.155 0.000 1.065 83 M CA 1.623 56.836 55.300 -0.146 0.000 1.122 83 M CB -0.222 32.256 32.600 -0.202 0.000 1.365 83 M HN 0.131 nan 8.290 nan 0.000 0.411 84 I N -0.101 120.358 120.570 -0.185 0.000 2.226 84 I HA -0.286 3.885 4.170 0.001 0.000 0.245 84 I C 1.806 177.693 176.117 -0.383 0.000 1.100 84 I CA 1.063 62.173 61.300 -0.318 0.000 1.374 84 I CB -0.902 36.903 38.000 -0.324 0.000 1.057 84 I HN 0.244 nan 8.210 nan 0.000 0.413 85 D N 1.474 121.759 120.400 -0.192 0.000 2.104 85 D HA -0.160 4.481 4.640 0.001 0.000 0.194 85 D C 2.284 178.563 176.300 -0.035 0.000 0.994 85 D CA 1.446 55.407 54.000 -0.065 0.000 0.830 85 D CB -0.223 40.565 40.800 -0.021 0.000 0.959 85 D HN 0.364 nan 8.370 nan 0.000 0.452 86 I N 0.617 121.150 120.570 -0.061 0.000 2.226 86 I HA -0.246 3.925 4.170 0.001 0.000 0.245 86 I C 2.605 178.702 176.117 -0.033 0.000 1.100 86 I CA 0.857 62.133 61.300 -0.041 0.000 1.374 86 I CB -0.333 37.633 38.000 -0.056 0.000 1.057 86 I HN 0.029 nan 8.210 nan 0.000 0.413 87 Q N 1.234 120.990 119.800 -0.073 0.000 2.002 87 Q HA -0.265 4.075 4.340 0.001 0.000 0.204 87 Q C 2.154 178.182 176.000 0.046 0.000 0.988 87 Q CA 2.097 57.872 55.803 -0.046 0.000 0.843 87 Q CB -0.496 28.179 28.738 -0.104 0.000 0.908 87 Q HN 0.606 nan 8.270 nan 0.000 0.420 88 H N -0.673 118.394 119.070 -0.005 0.000 2.357 88 H HA -0.162 4.394 4.556 0.001 0.000 0.296 88 H C 1.778 177.111 175.328 0.009 0.000 1.108 88 H CA 1.001 57.047 56.048 -0.004 0.000 1.273 88 H CB 0.095 29.849 29.762 -0.013 0.000 1.367 88 H HN 0.447 nan 8.280 nan 0.000 0.498 89 A N 0.464 123.363 122.820 0.132 0.000 2.167 89 A HA -0.088 4.233 4.320 0.001 0.000 0.214 89 A C 2.357 179.976 177.584 0.059 0.000 1.151 89 A CA 0.976 53.060 52.037 0.078 0.000 0.735 89 A CB -0.267 18.763 19.000 0.050 0.000 0.802 89 A HN 0.505 nan 8.150 nan 0.000 0.467 90 S N -2.007 113.726 115.700 0.055 0.000 2.470 90 S HA 0.329 4.800 4.470 0.001 0.000 0.225 90 S C 1.598 176.235 174.600 0.061 0.000 1.006 90 S CA 1.268 59.489 58.200 0.035 0.000 0.934 90 S CB -0.201 63.004 63.200 0.008 0.000 0.778 90 S HN 1.759 nan 8.310 nan 0.000 0.517 91 G N 1.058 109.916 108.800 0.097 0.000 2.213 91 G HA2 -0.247 3.713 3.960 0.001 0.000 0.236 91 G HA3 -0.247 3.713 3.960 0.001 0.000 0.236 91 G C 0.327 175.329 174.900 0.169 0.000 0.991 91 G CA 0.312 45.486 45.100 0.123 0.000 0.629 91 G HN 1.234 nan 8.290 nan 0.000 0.517 92 T N -1.394 113.247 114.554 0.145 0.000 2.868 92 T HA 0.581 4.931 4.350 0.001 0.000 0.292 92 T C -0.012 174.888 174.700 0.334 0.000 1.028 92 T CA -0.037 62.154 62.100 0.151 0.000 1.059 92 T CB 1.262 70.175 68.868 0.074 0.000 0.991 92 T HN 0.418 nan 8.240 nan 0.000 0.531 93 H N -0.324 118.767 119.070 0.035 0.000 2.469 93 H HA 0.514 5.070 4.556 0.001 0.000 0.342 93 H C -0.662 174.689 175.328 0.037 0.000 1.115 93 H CA -1.172 54.901 56.048 0.042 0.000 1.204 93 H CB 1.905 31.686 29.762 0.032 0.000 1.492 93 H HN 0.366 nan 8.280 nan 0.000 0.499 94 V N 5.100 125.094 119.914 0.133 0.000 2.461 94 V HA 0.001 4.121 4.120 0.001 0.000 0.275 94 V C 1.076 177.216 176.094 0.076 0.000 1.047 94 V CA 0.043 62.393 62.300 0.084 0.000 0.955 94 V CB 1.131 32.989 31.823 0.058 0.000 0.988 94 V HN 0.720 nan 8.190 nan 0.000 0.471 95 L N 3.412 124.673 121.223 0.064 0.000 2.200 95 L HA 0.229 4.570 4.340 0.001 0.000 0.200 95 L C 0.844 177.741 176.870 0.044 0.000 1.072 95 L CA 0.809 55.682 54.840 0.054 0.000 0.787 95 L CB 0.224 42.311 42.059 0.047 0.000 0.957 95 L HN 0.831 nan 8.230 nan 0.000 0.459 96 S N -1.166 114.558 115.700 0.042 0.000 2.578 96 S HA 0.503 4.974 4.470 0.001 0.000 0.272 96 S C -0.624 174.000 174.600 0.040 0.000 1.145 96 S CA -0.469 57.756 58.200 0.042 0.000 0.835 96 S CB 1.921 65.142 63.200 0.036 0.000 1.104 96 S HN 0.142 nan 8.310 nan 0.000 0.458 97 T N -0.826 113.762 114.554 0.056 0.000 2.909 97 T HA 0.798 5.149 4.350 0.001 0.000 0.299 97 T C -0.928 173.814 174.700 0.069 0.000 1.073 97 T CA -0.576 61.547 62.100 0.039 0.000 0.999 97 T CB 1.834 70.744 68.868 0.070 0.000 1.098 97 T HN 0.761 nan 8.240 nan 0.000 0.477 98 T N 2.530 117.080 114.554 -0.006 0.000 2.848 98 T HA 0.472 4.822 4.350 0.001 0.000 0.285 98 T C -1.075 173.601 174.700 -0.040 0.000 0.995 98 T CA -0.679 61.452 62.100 0.052 0.000 0.970 98 T CB 0.711 69.597 68.868 0.029 0.000 0.976 98 T HN 0.705 nan 8.240 nan 0.000 0.441 99 H N 2.769 121.868 119.070 0.049 0.000 2.511 99 H HA 0.485 5.042 4.556 0.001 0.000 0.328 99 H C -0.793 174.569 175.328 0.056 0.000 1.044 99 H CA -0.639 55.453 56.048 0.074 0.000 1.212 99 H CB 1.710 31.541 29.762 0.114 0.000 1.428 99 H HN 0.323 nan 8.280 nan 0.000 0.483 100 I N 3.068 123.716 120.570 0.131 0.000 2.362 100 I HA 0.048 4.219 4.170 0.001 0.000 0.289 100 I C 0.354 176.543 176.117 0.121 0.000 0.994 100 I CA -0.225 61.131 61.300 0.093 0.000 1.158 100 I CB 0.854 38.872 38.000 0.031 0.000 1.315 100 I HN 0.562 nan 8.210 nan 0.000 0.451 101 H N 7.724 126.721 119.070 -0.121 0.000 3.008 101 H HA 0.195 4.752 4.556 0.002 0.000 0.268 101 H C 0.747 176.033 175.328 -0.069 0.000 1.323 101 H CA -0.217 55.729 56.048 -0.170 0.000 1.401 101 H CB 0.699 30.298 29.762 -0.271 0.000 1.556 101 H HN 0.641 nan 8.280 nan 0.000 0.502 102 M N 1.255 120.869 119.600 0.022 0.000 2.175 102 M HA -0.088 4.392 4.480 0.001 0.000 0.264 102 M C 0.567 176.893 176.300 0.044 0.000 1.063 102 M CA 1.516 56.828 55.300 0.019 0.000 1.119 102 M CB 0.140 32.733 32.600 -0.011 0.000 1.377 102 M HN 0.526 nan 8.290 nan 0.000 0.415 103 D N -1.752 118.692 120.400 0.074 0.000 2.759 103 D HA 0.321 4.962 4.640 0.001 0.000 0.321 103 D C 0.705 177.108 176.300 0.172 0.000 1.267 103 D CA 0.472 54.532 54.000 0.100 0.000 0.933 103 D CB 0.615 41.461 40.800 0.077 0.000 1.431 103 D HN -0.054 nan 8.370 nan 0.000 0.504 104 E N -0.687 119.610 120.200 0.160 0.000 2.118 104 E HA -0.178 4.172 4.350 0.001 0.000 0.195 104 E C 1.115 177.705 176.600 -0.016 0.000 0.992 104 E CA 1.891 58.385 56.400 0.157 0.000 0.804 104 E CB -0.600 29.197 29.700 0.162 0.000 0.741 104 E HN 0.538 nan 8.360 nan 0.000 0.458 105 H N -1.320 117.754 119.070 0.007 0.000 2.767 105 H HA 0.269 4.826 4.556 0.001 0.000 0.260 105 H C -0.560 174.688 175.328 -0.133 0.000 1.172 105 H CA -0.375 55.598 56.048 -0.125 0.000 1.048 105 H CB 0.622 30.353 29.762 -0.052 0.000 1.697 105 H HN 0.170 nan 8.280 nan 0.000 0.606 106 N N 1.209 119.925 118.700 0.027 0.000 2.410 106 N HA 0.132 4.873 4.740 0.001 0.000 0.287 106 N C -1.244 174.222 175.510 -0.075 0.000 1.044 106 N CA -0.113 52.926 53.050 -0.018 0.000 0.881 106 N CB 2.729 41.215 38.487 -0.001 0.000 1.405 106 N HN 0.134 nan 8.380 nan 0.000 0.490 107 C N 3.931 123.066 119.300 -0.275 0.000 2.369 107 C HA 0.583 5.044 4.460 0.001 0.000 0.322 107 C C -0.279 174.500 174.990 -0.353 0.000 1.258 107 C CA -0.779 57.967 59.018 -0.454 0.000 1.487 107 C CB -0.266 26.958 27.740 -0.860 0.000 2.165 107 C HN 0.707 nan 8.230 nan 0.000 0.483 108 L N 5.489 126.619 121.223 -0.155 0.000 2.289 108 L HA 0.626 4.966 4.340 0.001 0.000 0.285 108 L C -0.104 176.743 176.870 -0.038 0.000 1.049 108 L CA 0.569 55.371 54.840 -0.064 0.000 0.804 108 L CB 0.842 42.878 42.059 -0.039 0.000 1.195 108 L HN 0.834 nan 8.230 nan 0.000 0.428 109 E N 2.656 122.860 120.200 0.007 0.000 2.256 109 E HA 0.432 4.783 4.350 0.001 0.000 0.268 109 E C -1.458 175.118 176.600 -0.041 0.000 0.877 109 E CA -0.659 55.693 56.400 -0.081 0.000 0.757 109 E CB 1.613 31.268 29.700 -0.076 0.000 1.183 109 E HN 0.668 nan 8.360 nan 0.000 0.418 110 T N 1.960 116.469 114.554 -0.076 0.000 2.792 110 T HA 0.612 4.963 4.350 0.001 0.000 0.280 110 T C -0.426 174.247 174.700 -0.045 0.000 0.990 110 T CA -0.698 61.384 62.100 -0.029 0.000 0.960 110 T CB 0.420 69.283 68.868 -0.008 0.000 0.939 110 T HN 0.260 nan 8.240 nan 0.000 0.439 111 I N 3.949 124.505 120.570 -0.023 0.000 2.378 111 I HA 0.460 4.631 4.170 0.001 0.000 0.291 111 I C -0.115 176.004 176.117 0.003 0.000 0.992 111 I CA -0.891 60.401 61.300 -0.014 0.000 1.154 111 I CB 1.704 39.694 38.000 -0.017 0.000 1.315 111 I HN 0.660 nan 8.210 nan 0.000 0.448 112 I N 7.479 128.057 120.570 0.013 0.000 2.321 112 I HA 0.476 4.647 4.170 0.001 0.000 0.291 112 I C -0.659 175.476 176.117 0.030 0.000 0.998 112 I CA -0.625 60.687 61.300 0.020 0.000 1.227 112 I CB 0.718 38.731 38.000 0.021 0.000 1.368 112 I HN 0.411 nan 8.210 nan 0.000 0.466 113 L N 4.884 126.125 121.223 0.029 0.000 2.403 113 L HA 0.786 5.127 4.340 0.001 0.000 0.253 113 L C -0.958 175.933 176.870 0.035 0.000 1.045 113 L CA -0.706 54.160 54.840 0.043 0.000 0.845 113 L CB 1.724 43.807 42.059 0.040 0.000 1.447 113 L HN 0.666 nan 8.230 nan 0.000 0.411 114 Q N -0.450 119.375 119.800 0.042 0.000 2.377 114 Q HA 0.911 5.251 4.340 0.001 0.000 0.279 114 Q C -0.801 175.183 176.000 -0.027 0.000 1.049 114 Q CA -0.511 55.297 55.803 0.007 0.000 0.825 114 Q CB 2.618 31.357 28.738 0.001 0.000 1.401 114 Q HN 1.210 nan 8.270 nan 0.000 0.404 115 G N 1.373 110.150 108.800 -0.039 0.000 2.348 115 G HA2 0.273 4.234 3.960 0.001 0.000 0.296 115 G HA3 0.273 4.234 3.960 0.001 0.000 0.296 115 G C -1.671 173.214 174.900 -0.023 0.000 1.258 115 G CA -0.467 44.598 45.100 -0.057 0.000 0.868 115 G HN 0.979 nan 8.290 nan 0.000 0.488 116 N N -0.816 117.883 118.700 -0.001 0.000 2.445 116 N HA 0.398 5.139 4.740 0.001 0.000 0.264 116 N C 1.389 176.929 175.510 0.051 0.000 1.227 116 N CA 0.652 53.719 53.050 0.028 0.000 0.963 116 N CB 1.655 40.170 38.487 0.047 0.000 1.188 116 N HN 0.339 nan 8.380 nan 0.000 0.491 117 S N 0.414 116.152 115.700 0.063 0.000 2.359 117 S HA -0.193 4.277 4.470 0.001 0.000 0.224 117 S C 1.365 176.017 174.600 0.086 0.000 1.035 117 S CA 1.069 59.307 58.200 0.062 0.000 1.018 117 S CB -0.865 62.375 63.200 0.066 0.000 0.876 117 S HN 0.615 nan 8.310 nan 0.000 0.448 118 F N 2.401 122.345 119.950 -0.010 0.000 2.102 118 F HA -0.132 4.395 4.527 0.001 0.000 0.298 118 F C 2.330 178.126 175.800 -0.007 0.000 1.105 118 F CA 1.620 59.615 58.000 -0.009 0.000 1.239 118 F CB -0.307 38.688 39.000 -0.009 0.000 0.991 118 F HN 0.154 nan 8.300 nan 0.000 0.474 119 E N 0.569 120.787 120.200 0.030 0.000 2.070 119 E HA -0.264 4.087 4.350 0.001 0.000 0.197 119 E C 2.259 178.784 176.600 -0.126 0.000 1.004 119 E CA 2.030 58.392 56.400 -0.063 0.000 0.805 119 E CB -0.325 29.395 29.700 0.035 0.000 0.744 119 E HN 0.521 nan 8.360 nan 0.000 0.451 120 I N 1.402 121.927 120.570 -0.075 0.000 2.315 120 I HA -0.276 3.895 4.170 0.001 0.000 0.248 120 I C 2.684 178.740 176.117 -0.103 0.000 1.117 120 I CA 1.175 62.435 61.300 -0.066 0.000 1.404 120 I CB -0.369 37.613 38.000 -0.030 0.000 1.071 120 I HN 0.193 nan 8.210 nan 0.000 0.419 121 Q N 0.518 120.235 119.800 -0.138 0.000 2.378 121 Q HA -0.074 4.267 4.340 0.001 0.000 0.205 121 Q C 1.804 177.687 176.000 -0.194 0.000 0.954 121 Q CA 0.485 56.204 55.803 -0.140 0.000 0.901 121 Q CB -0.138 28.535 28.738 -0.108 0.000 0.981 121 Q HN 0.398 nan 8.270 nan 0.000 0.483 122 R N 0.385 120.716 120.500 -0.283 0.000 2.153 122 R HA 0.039 4.380 4.340 0.001 0.000 0.218 122 R C 2.005 178.207 176.300 -0.163 0.000 1.072 122 R CA 0.387 56.326 56.100 -0.269 0.000 0.990 122 R CB -0.519 29.561 30.300 -0.367 0.000 0.889 122 R HN 0.257 nan 8.270 nan 0.000 0.452 123 L N 1.674 122.816 121.223 -0.136 0.000 2.056 123 L HA -0.106 4.235 4.340 0.001 0.000 0.207 123 L C 2.612 179.429 176.870 -0.090 0.000 1.078 123 L CA 1.678 56.459 54.840 -0.097 0.000 0.749 123 L CB -0.513 41.500 42.059 -0.075 0.000 0.901 123 L HN 0.169 nan 8.230 nan 0.000 0.433 124 Q N -0.985 118.758 119.800 -0.094 0.000 2.096 124 Q HA -0.262 4.079 4.340 0.001 0.000 0.204 124 Q C 2.221 178.160 176.000 -0.102 0.000 0.982 124 Q CA 2.201 57.945 55.803 -0.100 0.000 0.850 124 Q CB -0.216 28.459 28.738 -0.106 0.000 0.901 124 Q HN 0.478 nan 8.270 nan 0.000 0.422 125 L N 0.968 122.134 121.223 -0.095 0.000 2.109 125 L HA -0.088 4.253 4.340 0.001 0.000 0.207 125 L C 1.889 178.716 176.870 -0.071 0.000 1.086 125 L CA 1.651 56.441 54.840 -0.082 0.000 0.760 125 L CB -0.266 41.748 42.059 -0.075 0.000 0.910 125 L HN 0.192 nan 8.230 nan 0.000 0.437 126 E N -0.277 119.880 120.200 -0.073 0.000 2.058 126 E HA -0.258 4.093 4.350 0.001 0.000 0.194 126 E C 2.246 178.810 176.600 -0.060 0.000 0.997 126 E CA 1.860 58.224 56.400 -0.062 0.000 0.801 126 E CB -0.266 29.396 29.700 -0.063 0.000 0.746 126 E HN 0.541 nan 8.360 nan 0.000 0.450 127 I N 0.771 121.299 120.570 -0.069 0.000 2.584 127 I HA -0.072 4.099 4.170 0.001 0.000 0.255 127 I C 2.455 178.535 176.117 -0.063 0.000 1.145 127 I CA 0.634 61.892 61.300 -0.070 0.000 1.462 127 I CB -0.151 37.802 38.000 -0.078 0.000 1.102 127 I HN 0.119 nan 8.210 nan 0.000 0.433 128 G N 0.296 109.052 108.800 -0.072 0.000 2.422 128 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 128 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 128 G C 1.646 176.519 174.900 -0.045 0.000 1.146 128 G CA 0.769 45.826 45.100 -0.072 0.000 0.769 128 G HN 0.496 nan 8.290 nan 0.000 0.547 129 G N -0.090 108.684 108.800 -0.042 0.000 2.920 129 G HA2 0.282 4.242 3.960 0.001 0.000 0.208 129 G HA3 0.282 4.242 3.960 0.001 0.000 0.208 129 G C 0.675 175.564 174.900 -0.020 0.000 1.159 129 G CA -0.455 44.628 45.100 -0.029 0.000 0.784 129 G HN 0.372 nan 8.290 nan 0.000 0.535 130 L N 0.303 121.512 121.223 -0.023 0.000 2.467 130 L HA 0.243 4.584 4.340 0.001 0.000 0.270 130 L C 1.093 177.963 176.870 0.000 0.000 1.205 130 L CA -0.667 54.162 54.840 -0.018 0.000 0.828 130 L CB 0.710 42.749 42.059 -0.034 0.000 1.101 130 L HN 0.071 nan 8.230 nan 0.000 0.479 131 R N 1.354 121.857 120.500 0.005 0.000 2.296 131 R HA 0.314 4.655 4.340 0.001 0.000 0.323 131 R C 0.666 176.987 176.300 0.035 0.000 1.067 131 R CA 0.922 57.033 56.100 0.019 0.000 0.946 131 R CB 0.194 30.503 30.300 0.015 0.000 0.991 131 R HN 0.908 nan 8.270 nan 0.000 0.448 132 G N 2.616 111.449 108.800 0.055 0.000 2.284 132 G HA2 -0.224 3.737 3.960 0.001 0.000 0.201 132 G HA3 -0.224 3.737 3.960 0.001 0.000 0.201 132 G C -0.384 174.597 174.900 0.136 0.000 0.998 132 G CA -0.122 45.034 45.100 0.094 0.000 0.651 132 G HN 0.506 nan 8.290 nan 0.000 0.489 133 V N 3.157 123.132 119.914 0.101 0.000 2.385 133 V HA 0.382 4.503 4.120 0.001 0.000 0.269 133 V C 1.172 177.329 176.094 0.105 0.000 1.043 133 V CA 0.451 62.824 62.300 0.123 0.000 0.906 133 V CB 1.312 33.169 31.823 0.057 0.000 0.995 133 V HN 0.454 nan 8.190 nan 0.000 0.467 134 K N 4.204 124.691 120.400 0.145 0.000 2.354 134 K HA 0.270 4.591 4.320 0.001 0.000 0.194 134 K C -0.118 176.612 176.600 0.217 0.000 1.038 134 K CA 0.210 56.580 56.287 0.138 0.000 1.052 134 K CB 0.830 33.401 32.500 0.118 0.000 0.861 134 K HN 0.472 nan 8.250 nan 0.000 0.535 135 F N 1.029 121.005 119.950 0.043 0.000 2.622 135 F HA 0.489 5.017 4.527 0.001 0.000 0.318 135 F C -2.104 173.717 175.800 0.034 0.000 1.135 135 F CA -0.688 57.331 58.000 0.031 0.000 1.015 135 F CB 1.957 40.972 39.000 0.024 0.000 1.275 135 F HN -0.028 nan 8.300 nan 0.000 0.457 136 A N 5.048 127.438 122.820 -0.717 0.000 2.437 136 A HA 0.728 5.049 4.320 0.001 0.000 0.293 136 A C -1.865 175.309 177.584 -0.683 0.000 1.038 136 A CA -0.697 51.054 52.037 -0.476 0.000 0.708 136 A CB 1.681 20.552 19.000 -0.216 0.000 1.251 136 A HN 0.638 nan 8.150 nan 0.000 0.409 137 K N 1.878 122.026 120.400 -0.419 0.000 2.513 137 K HA 0.687 5.007 4.320 0.001 0.000 0.251 137 K C -2.078 174.481 176.600 -0.068 0.000 0.939 137 K CA -0.357 55.779 56.287 -0.251 0.000 0.793 137 K CB 1.565 33.987 32.500 -0.131 0.000 1.241 137 K HN 0.765 nan 8.250 nan 0.000 0.431 138 L N 2.610 123.797 121.223 -0.060 0.000 2.325 138 L HA 0.684 5.024 4.340 0.001 0.000 0.278 138 L C -1.069 175.797 176.870 -0.007 0.000 1.023 138 L CA 0.098 54.920 54.840 -0.029 0.000 0.811 138 L CB 2.204 44.236 42.059 -0.045 0.000 1.249 138 L HN 0.751 nan 8.230 nan 0.000 0.431 139 T N 3.365 117.922 114.554 0.004 0.000 2.807 139 T HA 0.462 4.812 4.350 0.001 0.000 0.279 139 T C -0.756 173.947 174.700 0.005 0.000 0.993 139 T CA -0.693 61.413 62.100 0.010 0.000 0.970 139 T CB 1.227 70.108 68.868 0.020 0.000 0.950 139 T HN 0.422 nan 8.240 nan 0.000 0.441 140 K N 1.964 122.367 120.400 0.004 0.000 2.211 140 K HA 0.746 5.066 4.320 0.001 0.000 0.275 140 K C -0.063 176.541 176.600 0.007 0.000 1.024 140 K CA -0.477 55.812 56.287 0.003 0.000 0.887 140 K CB 1.529 34.030 32.500 0.002 0.000 1.084 140 K HN 0.678 nan 8.250 nan 0.000 0.463 141 A N 0.000 122.824 122.820 0.007 0.000 2.254 141 A HA 0.000 4.321 4.320 0.001 0.000 0.244 141 A CA 0.000 52.042 52.037 0.008 0.000 0.836 141 A CB 0.000 19.005 19.000 0.009 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486