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 2wve_1_B DATA FIRST_RESID 9 DATA SEQUENCE SIIRFSVSLQ QNLLDELDNR IIKNGYSSRS ELVRDMIREK LVEDNWAEDN DATA SEQUENCE PNDESKIAVL VVIYDHHQRE LNQRMIDIFH ASGTHVLCTT HIHMDEHNCL DATA SEQUENCE ETIILQGNSF EIQRLQLEIG GLRGVKFAKL TKA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.613 174.600 0.022 0.000 1.055 9 S CA 0.000 58.211 58.200 0.018 0.000 1.107 9 S CB 0.000 63.210 63.200 0.016 0.000 0.593 10 I N -0.960 119.623 120.570 0.022 0.000 2.608 10 I HA 0.896 5.067 4.170 0.002 0.000 0.295 10 I C -1.128 175.009 176.117 0.032 0.000 1.049 10 I CA -1.442 59.874 61.300 0.026 0.000 1.063 10 I CB 1.728 39.739 38.000 0.018 0.000 1.248 10 I HN 0.005 nan 8.210 nan 0.000 0.424 11 I N 4.617 125.216 120.570 0.048 0.000 2.603 11 I HA 0.573 4.744 4.170 0.002 0.000 0.300 11 I C -0.249 175.909 176.117 0.069 0.000 1.017 11 I CA -0.542 60.799 61.300 0.068 0.000 1.098 11 I CB 1.934 39.992 38.000 0.097 0.000 1.279 11 I HN 0.541 nan 8.210 nan 0.000 0.437 12 R N 4.928 125.464 120.500 0.061 0.000 2.561 12 R HA 0.640 4.981 4.340 0.002 0.000 0.297 12 R C -1.423 174.923 176.300 0.077 0.000 0.969 12 R CA -0.703 55.395 56.100 -0.004 0.000 0.879 12 R CB 2.089 32.359 30.300 -0.050 0.000 1.178 12 R HN 0.580 nan 8.270 nan 0.000 0.445 13 F N -1.161 118.790 119.950 0.001 0.000 2.579 13 F HA 0.658 5.186 4.527 0.002 0.000 0.324 13 F C -0.224 175.575 175.800 -0.001 0.000 1.058 13 F CA -1.119 56.881 58.000 0.000 0.000 0.944 13 F CB 1.558 40.558 39.000 0.000 0.000 1.245 13 F HN 0.161 nan 8.300 nan 0.000 0.477 14 S N 0.991 116.764 115.700 0.122 0.000 2.586 14 S HA 0.674 5.145 4.470 0.002 0.000 0.274 14 S C -0.667 173.999 174.600 0.111 0.000 1.281 14 S CA -0.622 57.590 58.200 0.021 0.000 1.035 14 S CB 1.520 64.743 63.200 0.039 0.000 0.962 14 S HN 0.517 nan 8.310 nan 0.000 0.512 15 V N 2.722 122.645 119.914 0.015 0.000 2.540 15 V HA 0.452 4.573 4.120 0.002 0.000 0.302 15 V C -0.402 175.711 176.094 0.031 0.000 1.035 15 V CA -0.717 61.623 62.300 0.066 0.000 0.873 15 V CB 1.964 33.805 31.823 0.031 0.000 0.992 15 V HN 0.855 nan 8.190 nan 0.000 0.428 16 S N 5.678 121.404 115.700 0.043 0.000 2.437 16 S HA 0.814 5.285 4.470 0.002 0.000 0.305 16 S C -0.723 173.888 174.600 0.018 0.000 1.109 16 S CA -0.471 57.743 58.200 0.024 0.000 1.099 16 S CB 1.218 64.433 63.200 0.026 0.000 1.004 16 S HN 0.438 nan 8.310 nan 0.000 0.475 17 L N 2.690 123.918 121.223 0.008 0.000 2.422 17 L HA 0.433 4.774 4.340 0.002 0.000 0.264 17 L C -0.231 176.640 176.870 0.001 0.000 0.984 17 L CA -0.436 54.406 54.840 0.004 0.000 0.819 17 L CB 2.017 44.074 42.059 -0.002 0.000 1.330 17 L HN 0.605 nan 8.230 nan 0.000 0.410 18 Q N 0.868 120.668 119.800 0.001 0.000 2.421 18 Q HA 0.058 4.399 4.340 0.002 0.000 0.255 18 Q C 0.550 176.548 176.000 -0.003 0.000 1.013 18 Q CA 0.054 55.857 55.803 -0.001 0.000 0.895 18 Q CB 0.618 29.356 28.738 -0.000 0.000 1.271 18 Q HN 0.468 nan 8.270 nan 0.000 0.460 19 Q N 2.361 122.159 119.800 -0.003 0.000 2.096 19 Q HA -0.289 4.052 4.340 0.002 0.000 0.204 19 Q C 1.357 177.354 176.000 -0.006 0.000 0.982 19 Q CA 2.586 58.386 55.803 -0.005 0.000 0.850 19 Q CB -0.201 28.535 28.738 -0.004 0.000 0.901 19 Q HN 0.837 nan 8.270 nan 0.000 0.422 20 N N -1.192 117.505 118.700 -0.005 0.000 2.223 20 N HA -0.154 4.587 4.740 0.002 0.000 0.185 20 N C 1.645 177.151 175.510 -0.007 0.000 1.016 20 N CA 1.270 54.317 53.050 -0.005 0.000 0.863 20 N CB -0.344 38.141 38.487 -0.003 0.000 0.983 20 N HN 0.274 nan 8.380 nan 0.000 0.429 21 L N -0.473 120.746 121.223 -0.007 0.000 2.072 21 L HA -0.041 4.300 4.340 0.002 0.000 0.205 21 L C 2.336 179.198 176.870 -0.014 0.000 1.079 21 L CA 0.564 55.398 54.840 -0.010 0.000 0.752 21 L CB -0.421 41.634 42.059 -0.007 0.000 0.906 21 L HN 0.272 nan 8.230 nan 0.000 0.436 22 L N 0.114 121.329 121.223 -0.014 0.000 2.083 22 L HA -0.214 4.127 4.340 0.002 0.000 0.209 22 L C 1.971 178.830 176.870 -0.018 0.000 1.083 22 L CA 1.811 56.640 54.840 -0.018 0.000 0.752 22 L CB -0.605 41.445 42.059 -0.015 0.000 0.899 22 L HN 0.179 nan 8.230 nan 0.000 0.433 23 D N -0.700 119.693 120.400 -0.013 0.000 2.117 23 D HA -0.213 4.428 4.640 0.002 0.000 0.197 23 D C 2.072 178.366 176.300 -0.011 0.000 0.987 23 D CA 1.283 55.277 54.000 -0.010 0.000 0.829 23 D CB 0.015 40.811 40.800 -0.007 0.000 0.961 23 D HN 0.440 nan 8.370 nan 0.000 0.460 24 E N 0.517 120.709 120.200 -0.013 0.000 2.077 24 E HA -0.144 4.207 4.350 0.002 0.000 0.193 24 E C 1.972 178.557 176.600 -0.025 0.000 0.989 24 E CA 0.579 56.970 56.400 -0.015 0.000 0.800 24 E CB -0.467 29.224 29.700 -0.014 0.000 0.746 24 E HN 0.183 nan 8.360 nan 0.000 0.452 25 L N 0.822 122.025 121.223 -0.033 0.000 2.017 25 L HA -0.162 4.179 4.340 0.002 0.000 0.208 25 L C 1.616 178.458 176.870 -0.047 0.000 1.073 25 L CA 2.294 57.102 54.840 -0.054 0.000 0.745 25 L CB -0.599 41.427 42.059 -0.056 0.000 0.894 25 L HN 0.110 nan 8.230 nan 0.000 0.432 26 D N -0.699 119.684 120.400 -0.028 0.000 2.144 26 D HA -0.147 4.494 4.640 0.002 0.000 0.200 26 D C 1.910 178.209 176.300 -0.002 0.000 0.978 26 D CA 0.984 54.975 54.000 -0.015 0.000 0.833 26 D CB -0.298 40.495 40.800 -0.011 0.000 0.961 26 D HN 0.366 nan 8.370 nan 0.000 0.470 27 N N 0.675 119.374 118.700 -0.003 0.000 2.120 27 N HA -0.143 4.598 4.740 0.002 0.000 0.188 27 N C 1.753 177.273 175.510 0.017 0.000 1.024 27 N CA 0.614 53.669 53.050 0.007 0.000 0.852 27 N CB -0.267 38.222 38.487 0.004 0.000 1.003 27 N HN 0.233 nan 8.380 nan 0.000 0.424 28 R N 0.724 121.230 120.500 0.009 0.000 2.092 28 R HA 0.077 4.419 4.340 0.002 0.000 0.231 28 R C 2.096 178.444 176.300 0.079 0.000 1.119 28 R CA 0.686 56.802 56.100 0.027 0.000 0.970 28 R CB -0.223 30.067 30.300 -0.017 0.000 0.864 28 R HN 0.155 nan 8.270 nan 0.000 0.440 29 I N 0.595 121.194 120.570 0.048 0.000 2.163 29 I HA -0.330 3.841 4.170 0.002 0.000 0.243 29 I C 2.149 178.350 176.117 0.140 0.000 1.085 29 I CA 1.512 62.886 61.300 0.123 0.000 1.347 29 I CB -0.160 37.873 38.000 0.056 0.000 1.044 29 I HN 0.237 nan 8.210 nan 0.000 0.408 30 I N 0.199 120.814 120.570 0.075 0.000 2.353 30 I HA -0.255 3.916 4.170 0.002 0.000 0.248 30 I C 2.483 178.632 176.117 0.053 0.000 1.119 30 I CA 1.271 62.604 61.300 0.054 0.000 1.417 30 I CB -0.284 37.734 38.000 0.031 0.000 1.078 30 I HN 0.110 nan 8.210 nan 0.000 0.421 31 K N 0.699 121.134 120.400 0.059 0.000 2.026 31 K HA -0.144 4.177 4.320 0.002 0.000 0.208 31 K C 1.473 178.107 176.600 0.057 0.000 1.048 31 K CA 1.661 57.978 56.287 0.050 0.000 0.929 31 K CB -0.061 32.467 32.500 0.047 0.000 0.713 31 K HN 0.236 nan 8.250 nan 0.000 0.439 32 N N -1.251 117.513 118.700 0.108 0.000 2.299 32 N HA 0.071 4.812 4.740 0.002 0.000 0.187 32 N C 0.327 175.820 175.510 -0.029 0.000 1.099 32 N CA 0.825 53.924 53.050 0.082 0.000 0.867 32 N CB 1.340 39.962 38.487 0.226 0.000 0.974 32 N HN 0.319 nan 8.380 nan 0.000 0.477 33 G N -0.131 108.683 108.800 0.024 0.000 2.149 33 G HA2 -0.295 3.666 3.960 0.002 0.000 0.235 33 G HA3 -0.295 3.666 3.960 0.002 0.000 0.235 33 G C -0.468 174.387 174.900 -0.075 0.000 1.018 33 G CA -0.404 44.676 45.100 -0.035 0.000 0.728 33 G HN 0.303 nan 8.290 nan 0.000 0.508 34 Y N 0.840 121.138 120.300 -0.004 0.000 2.457 34 Y HA 0.297 4.848 4.550 0.002 0.000 0.341 34 Y C 2.055 177.951 175.900 -0.006 0.000 1.240 34 Y CA 0.787 58.884 58.100 -0.005 0.000 1.437 34 Y CB 1.073 39.530 38.460 -0.005 0.000 1.328 34 Y HN 0.308 nan 8.280 nan 0.000 0.588 35 S N -0.582 115.204 115.700 0.143 0.000 2.478 35 S HA 0.138 4.609 4.470 0.002 0.000 0.222 35 S C 0.303 174.944 174.600 0.069 0.000 1.008 35 S CA 0.396 58.641 58.200 0.074 0.000 0.928 35 S CB -0.192 63.034 63.200 0.043 0.000 0.781 35 S HN 0.626 nan 8.310 nan 0.000 0.518 36 S N -0.486 115.269 115.700 0.091 0.000 2.611 36 S HA 0.525 4.996 4.470 0.002 0.000 0.268 36 S C 0.026 174.635 174.600 0.016 0.000 1.156 36 S CA -1.097 57.127 58.200 0.041 0.000 0.817 36 S CB 1.113 64.325 63.200 0.021 0.000 1.122 36 S HN 0.116 nan 8.310 nan 0.000 0.466 37 R N 0.721 121.208 120.500 -0.022 0.000 2.092 37 R HA 0.020 4.361 4.340 0.002 0.000 0.231 37 R C 2.210 178.465 176.300 -0.074 0.000 1.119 37 R CA 1.708 57.772 56.100 -0.060 0.000 0.970 37 R CB -0.644 29.619 30.300 -0.062 0.000 0.864 37 R HN 0.646 nan 8.270 nan 0.000 0.440 38 S N 0.774 116.439 115.700 -0.058 0.000 2.356 38 S HA -0.206 4.265 4.470 0.002 0.000 0.223 38 S C 1.824 176.409 174.600 -0.025 0.000 1.032 38 S CA 1.335 59.498 58.200 -0.062 0.000 1.005 38 S CB -0.145 63.021 63.200 -0.056 0.000 0.867 38 S HN 0.398 nan 8.310 nan 0.000 0.449 39 E N 0.444 120.656 120.200 0.020 0.000 2.077 39 E HA -0.182 4.169 4.350 0.002 0.000 0.193 39 E C 2.103 178.732 176.600 0.049 0.000 0.989 39 E CA 1.048 57.502 56.400 0.090 0.000 0.800 39 E CB -0.155 29.659 29.700 0.190 0.000 0.746 39 E HN 0.302 nan 8.360 nan 0.000 0.452 40 L N 0.449 121.588 121.223 -0.139 0.000 2.056 40 L HA -0.129 4.212 4.340 0.002 0.000 0.207 40 L C 2.255 178.976 176.870 -0.249 0.000 1.078 40 L CA 1.315 55.843 54.840 -0.520 0.000 0.749 40 L CB -0.493 41.158 42.059 -0.680 0.000 0.901 40 L HN 0.038 nan 8.230 nan 0.000 0.433 41 V N -0.029 119.803 119.914 -0.137 0.000 2.343 41 V HA -0.269 3.852 4.120 0.002 0.000 0.247 41 V C 2.745 178.834 176.094 -0.008 0.000 1.051 41 V CA 1.906 64.167 62.300 -0.065 0.000 1.036 41 V CB -0.688 31.103 31.823 -0.054 0.000 0.654 41 V HN 0.451 nan 8.190 nan 0.000 0.451 42 R N -0.176 120.328 120.500 0.007 0.000 2.073 42 R HA -0.192 4.149 4.340 0.002 0.000 0.234 42 R C 2.112 178.440 176.300 0.046 0.000 1.134 42 R CA 1.940 58.068 56.100 0.047 0.000 0.952 42 R CB -0.510 29.823 30.300 0.055 0.000 0.850 42 R HN 0.480 nan 8.270 nan 0.000 0.433 43 D N 0.309 120.734 120.400 0.042 0.000 2.123 43 D HA -0.144 4.497 4.640 0.002 0.000 0.196 43 D C 1.941 178.255 176.300 0.023 0.000 0.992 43 D CA 1.335 55.371 54.000 0.060 0.000 0.833 43 D CB -0.029 40.846 40.800 0.125 0.000 0.954 43 D HN 0.141 nan 8.370 nan 0.000 0.455 44 M N -0.378 119.212 119.600 -0.017 0.000 2.117 44 M HA -0.112 4.369 4.480 0.002 0.000 0.262 44 M C 2.213 178.519 176.300 0.010 0.000 1.065 44 M CA 1.012 56.303 55.300 -0.016 0.000 1.114 44 M CB -0.203 32.374 32.600 -0.039 0.000 1.361 44 M HN 0.053 nan 8.290 nan 0.000 0.408 45 I N -0.200 120.387 120.570 0.028 0.000 2.163 45 I HA -0.333 3.838 4.170 0.002 0.000 0.243 45 I C 2.595 178.733 176.117 0.036 0.000 1.085 45 I CA 1.473 62.799 61.300 0.042 0.000 1.347 45 I CB -0.417 37.626 38.000 0.072 0.000 1.044 45 I HN 0.283 nan 8.210 nan 0.000 0.408 46 R N 0.376 120.901 120.500 0.040 0.000 2.083 46 R HA -0.251 4.090 4.340 0.002 0.000 0.237 46 R C 2.263 178.581 176.300 0.030 0.000 1.137 46 R CA 1.957 58.081 56.100 0.040 0.000 0.951 46 R CB -0.456 29.871 30.300 0.046 0.000 0.851 46 R HN 0.427 nan 8.270 nan 0.000 0.434 47 E N 0.757 120.968 120.200 0.019 0.000 2.110 47 E HA -0.234 4.117 4.350 0.002 0.000 0.193 47 E C 1.885 178.481 176.600 -0.006 0.000 0.988 47 E CA 1.265 57.664 56.400 -0.002 0.000 0.804 47 E CB 0.148 29.843 29.700 -0.007 0.000 0.745 47 E HN -0.047 nan 8.360 nan 0.000 0.458 48 K N 0.628 121.031 120.400 0.005 0.000 2.057 48 K HA -0.072 4.249 4.320 0.002 0.000 0.206 48 K C 1.982 178.595 176.600 0.023 0.000 1.050 48 K CA 1.115 57.407 56.287 0.008 0.000 0.935 48 K CB -0.345 32.162 32.500 0.011 0.000 0.715 48 K HN 0.178 nan 8.250 nan 0.000 0.439 49 L N -0.202 121.040 121.223 0.032 0.000 2.083 49 L HA -0.161 4.180 4.340 0.002 0.000 0.209 49 L C 2.176 179.092 176.870 0.078 0.000 1.083 49 L CA 0.819 55.688 54.840 0.048 0.000 0.752 49 L CB -0.416 41.670 42.059 0.045 0.000 0.899 49 L HN -0.017 nan 8.230 nan 0.000 0.433 50 V N -0.306 119.650 119.914 0.071 0.000 2.358 50 V HA -0.241 3.880 4.120 0.002 0.000 0.246 50 V C 2.361 178.530 176.094 0.124 0.000 1.047 50 V CA 1.596 63.964 62.300 0.114 0.000 1.035 50 V CB -0.397 31.442 31.823 0.026 0.000 0.658 50 V HN 0.436 nan 8.190 nan 0.000 0.452 51 E N 0.098 120.311 120.200 0.022 0.000 2.023 51 E HA -0.274 4.077 4.350 0.002 0.000 0.196 51 E C 2.035 178.707 176.600 0.120 0.000 1.003 51 E CA 1.732 58.147 56.400 0.025 0.000 0.809 51 E CB -0.271 29.424 29.700 -0.008 0.000 0.755 51 E HN 0.555 nan 8.360 nan 0.000 0.449 52 D N 0.245 120.700 120.400 0.091 0.000 2.158 52 D HA -0.172 4.469 4.640 0.002 0.000 0.197 52 D C 1.625 177.999 176.300 0.123 0.000 0.995 52 D CA 0.683 54.736 54.000 0.089 0.000 0.846 52 D CB -0.428 40.406 40.800 0.057 0.000 0.941 52 D HN 0.151 nan 8.370 nan 0.000 0.456 53 N N -0.654 118.145 118.700 0.165 0.000 2.142 53 N HA -0.145 4.596 4.740 0.002 0.000 0.186 53 N C 1.536 177.164 175.510 0.196 0.000 1.023 53 N CA 0.846 53.997 53.050 0.168 0.000 0.852 53 N CB -0.089 38.518 38.487 0.199 0.000 0.998 53 N HN 0.220 nan 8.380 nan 0.000 0.424 54 W N 1.185 122.497 121.300 0.020 0.000 2.519 54 W HA 0.185 4.846 4.660 0.002 0.000 0.266 54 W C 2.310 178.845 176.519 0.027 0.000 1.253 54 W CA 0.587 57.946 57.345 0.024 0.000 1.274 54 W CB -0.458 29.014 29.460 0.019 0.000 1.114 54 W HN 0.097 nan 8.180 nan 0.000 0.596 55 A N -0.226 122.729 122.820 0.226 0.000 2.206 55 A HA -0.032 4.289 4.320 0.002 0.000 0.211 55 A C 0.759 178.400 177.584 0.095 0.000 1.158 55 A CA 0.369 52.491 52.037 0.141 0.000 0.761 55 A CB -0.520 18.543 19.000 0.103 0.000 0.801 55 A HN 0.205 nan 8.150 nan 0.000 0.473 56 E N 1.097 121.342 120.200 0.076 0.000 2.316 56 E HA 0.100 4.452 4.350 0.002 0.000 0.275 56 E C -1.053 175.563 176.600 0.027 0.000 1.029 56 E CA -0.462 55.961 56.400 0.038 0.000 0.871 56 E CB 0.669 30.380 29.700 0.019 0.000 1.022 56 E HN 0.125 nan 8.360 nan 0.000 0.418 57 D N 3.206 123.620 120.400 0.024 0.000 2.508 57 D HA 0.035 4.676 4.640 0.002 0.000 0.224 57 D C -0.906 175.382 176.300 -0.021 0.000 1.171 57 D CA -0.062 53.947 54.000 0.015 0.000 1.006 57 D CB -0.433 40.372 40.800 0.009 0.000 1.073 57 D HN 0.212 nan 8.370 nan 0.000 0.513 58 N N 3.408 122.090 118.700 -0.031 0.000 3.091 58 N HA 0.216 4.957 4.740 0.002 0.000 0.255 58 N C -1.781 173.695 175.510 -0.057 0.000 1.204 58 N CA -1.545 51.475 53.050 -0.050 0.000 0.990 58 N CB 1.431 39.881 38.487 -0.063 0.000 1.260 58 N HN 0.176 nan 8.380 nan 0.000 0.502 59 P HA -0.128 nan 4.420 nan 0.000 0.216 59 P C 0.277 177.546 177.300 -0.052 0.000 1.150 59 P CA 1.372 64.428 63.100 -0.074 0.000 0.843 59 P CB 0.291 31.929 31.700 -0.104 0.000 0.787 60 N N -1.535 117.137 118.700 -0.047 0.000 2.463 60 N HA -0.062 4.679 4.740 0.002 0.000 0.181 60 N C 0.307 175.796 175.510 -0.035 0.000 1.078 60 N CA 0.109 53.138 53.050 -0.035 0.000 0.902 60 N CB -0.269 38.200 38.487 -0.031 0.000 0.970 60 N HN 0.051 nan 8.380 nan 0.000 0.451 61 D N 1.252 121.621 120.400 -0.052 0.000 2.483 61 D HA 0.027 4.669 4.640 0.002 0.000 0.220 61 D C -0.318 175.936 176.300 -0.077 0.000 1.173 61 D CA 0.111 54.071 54.000 -0.067 0.000 0.964 61 D CB 0.123 40.868 40.800 -0.092 0.000 1.046 61 D HN 0.175 nan 8.370 nan 0.000 0.517 62 E N 1.084 121.260 120.200 -0.039 0.000 2.411 62 E HA 0.022 4.373 4.350 0.002 0.000 0.204 62 E C 0.871 177.466 176.600 -0.009 0.000 1.059 62 E CA -0.051 56.340 56.400 -0.015 0.000 1.112 62 E CB 0.321 30.046 29.700 0.042 0.000 1.168 62 E HN 0.384 nan 8.360 nan 0.000 0.445 63 S N -0.139 115.531 115.700 -0.049 0.000 2.556 63 S HA 0.104 4.575 4.470 0.002 0.000 0.216 63 S C 0.719 175.297 174.600 -0.038 0.000 0.970 63 S CA -0.394 57.788 58.200 -0.029 0.000 0.912 63 S CB 0.141 63.324 63.200 -0.028 0.000 0.790 63 S HN 0.003 nan 8.310 nan 0.000 0.504 64 K N 1.825 122.153 120.400 -0.119 0.000 2.401 64 K HA 0.260 4.581 4.320 0.002 0.000 0.278 64 K C -0.470 176.165 176.600 0.058 0.000 1.018 64 K CA -0.081 56.114 56.287 -0.154 0.000 0.981 64 K CB 0.454 32.544 32.500 -0.682 0.000 0.933 64 K HN 0.262 nan 8.250 nan 0.000 0.477 65 I N 1.721 122.424 120.570 0.222 0.000 2.441 65 I HA 0.447 4.618 4.170 0.002 0.000 0.295 65 I C 0.037 176.374 176.117 0.367 0.000 0.994 65 I CA -0.623 60.822 61.300 0.243 0.000 1.144 65 I CB 1.257 39.355 38.000 0.163 0.000 1.314 65 I HN 0.673 nan 8.210 nan 0.000 0.445 66 A N 5.685 128.676 122.820 0.285 0.000 2.587 66 A HA 0.828 5.149 4.320 0.002 0.000 0.293 66 A C -1.441 176.215 177.584 0.121 0.000 1.087 66 A CA -0.526 51.635 52.037 0.206 0.000 0.692 66 A CB 1.956 21.119 19.000 0.272 0.000 1.291 66 A HN 0.335 nan 8.150 nan 0.000 0.407 67 V N 1.577 121.529 119.914 0.064 0.000 2.444 67 V HA 0.455 4.576 4.120 0.002 0.000 0.294 67 V C -0.824 175.297 176.094 0.046 0.000 1.022 67 V CA -0.418 61.916 62.300 0.056 0.000 0.850 67 V CB 1.225 33.073 31.823 0.041 0.000 0.992 67 V HN 0.791 nan 8.190 nan 0.000 0.426 68 L N 6.999 128.261 121.223 0.065 0.000 2.264 68 L HA 0.604 4.946 4.340 0.002 0.000 0.289 68 L C -0.320 176.593 176.870 0.072 0.000 1.044 68 L CA 0.243 55.118 54.840 0.059 0.000 0.807 68 L CB 1.478 43.590 42.059 0.088 0.000 1.192 68 L HN 0.450 nan 8.230 nan 0.000 0.425 69 V N 6.246 126.212 119.914 0.087 0.000 2.370 69 V HA 0.554 4.676 4.120 0.002 0.000 0.279 69 V C -0.336 175.894 176.094 0.225 0.000 1.029 69 V CA -0.543 61.853 62.300 0.161 0.000 0.870 69 V CB 1.565 33.532 31.823 0.239 0.000 0.984 69 V HN 0.545 nan 8.190 nan 0.000 0.451 70 V N 6.381 126.428 119.914 0.223 0.000 2.638 70 V HA 0.547 4.668 4.120 0.002 0.000 0.306 70 V C -0.401 175.879 176.094 0.309 0.000 1.052 70 V CA -0.500 61.962 62.300 0.269 0.000 0.885 70 V CB 2.160 34.102 31.823 0.199 0.000 0.999 70 V HN 0.678 nan 8.190 nan 0.000 0.424 71 I N 5.819 126.597 120.570 0.346 0.000 2.362 71 I HA 0.603 4.774 4.170 0.002 0.000 0.289 71 I C -0.843 175.440 176.117 0.276 0.000 0.994 71 I CA -0.575 60.855 61.300 0.217 0.000 1.158 71 I CB 1.333 39.397 38.000 0.107 0.000 1.315 71 I HN 0.824 nan 8.210 nan 0.000 0.451 72 Y N 3.298 123.646 120.300 0.080 0.000 2.615 72 Y HA 0.550 5.102 4.550 0.003 0.000 0.341 72 Y C -1.153 174.794 175.900 0.079 0.000 1.089 72 Y CA -1.410 56.739 58.100 0.083 0.000 1.049 72 Y CB 1.165 39.680 38.460 0.092 0.000 1.296 72 Y HN 0.353 nan 8.280 nan 0.000 0.470 73 D N 1.851 122.344 120.400 0.154 0.000 2.347 73 D HA 0.049 4.690 4.640 0.002 0.000 0.235 73 D C 0.893 177.256 176.300 0.104 0.000 1.149 73 D CA -0.062 53.967 54.000 0.048 0.000 0.850 73 D CB 0.384 41.264 40.800 0.133 0.000 1.061 73 D HN 0.902 nan 8.370 nan 0.000 0.487 74 H N 3.074 122.058 119.070 -0.144 0.000 2.559 74 H HA -0.040 4.517 4.556 0.001 0.000 0.273 74 H C 0.329 175.710 175.328 0.089 0.000 1.000 74 H CA 0.909 56.980 56.048 0.038 0.000 1.195 74 H CB -0.139 29.580 29.762 -0.072 0.000 1.368 74 H HN 0.617 nan 8.280 nan 0.000 0.592 75 H N -0.101 118.737 119.070 -0.388 0.000 2.512 75 H HA 0.004 4.561 4.556 0.001 0.000 0.279 75 H C 0.745 176.046 175.328 -0.045 0.000 0.999 75 H CA -0.061 55.816 56.048 -0.285 0.000 1.283 75 H CB 0.462 30.040 29.762 -0.306 0.000 1.421 75 H HN 0.250 nan 8.280 nan 0.000 0.554 76 Q N 1.764 121.650 119.800 0.144 0.000 2.263 76 Q HA 0.055 4.396 4.340 0.002 0.000 0.289 76 Q C 0.131 176.194 176.000 0.105 0.000 1.061 76 Q CA -0.007 55.871 55.803 0.126 0.000 0.927 76 Q CB 0.333 29.151 28.738 0.134 0.000 1.154 76 Q HN 0.411 nan 8.270 nan 0.000 0.378 77 R N 3.774 124.320 120.500 0.077 0.000 2.449 77 R HA 0.097 4.438 4.340 0.002 0.000 0.296 77 R C 0.367 176.701 176.300 0.056 0.000 1.047 77 R CA 0.601 56.738 56.100 0.061 0.000 1.018 77 R CB -0.491 29.835 30.300 0.043 0.000 0.962 77 R HN 0.923 nan 8.270 nan 0.000 0.428 78 E N 0.266 120.500 120.200 0.057 0.000 4.028 78 E HA -0.227 4.124 4.350 0.002 0.000 0.343 78 E C 1.225 177.850 176.600 0.040 0.000 0.700 78 E CA 1.205 57.631 56.400 0.044 0.000 1.288 78 E CB -1.640 28.079 29.700 0.031 0.000 1.677 78 E HN 0.634 nan 8.360 nan 0.000 0.424 79 L N 1.804 123.062 121.223 0.058 0.000 2.027 79 L HA -0.039 4.302 4.340 0.002 0.000 0.206 79 L C 1.875 178.753 176.870 0.013 0.000 1.074 79 L CA 2.296 57.161 54.840 0.042 0.000 0.745 79 L CB -0.511 41.601 42.059 0.089 0.000 0.898 79 L HN 0.111 nan 8.230 nan 0.000 0.433 80 N N -0.379 118.356 118.700 0.059 0.000 2.043 80 N HA -0.262 4.479 4.740 0.002 0.000 0.193 80 N C 1.869 177.390 175.510 0.019 0.000 1.037 80 N CA 1.668 54.746 53.050 0.047 0.000 0.851 80 N CB -0.241 38.312 38.487 0.110 0.000 1.027 80 N HN 0.437 nan 8.380 nan 0.000 0.422 81 Q N 1.326 121.141 119.800 0.025 0.000 2.124 81 Q HA -0.099 4.242 4.340 0.002 0.000 0.202 81 Q C 1.942 177.940 176.000 -0.004 0.000 0.977 81 Q CA 1.376 57.185 55.803 0.011 0.000 0.850 81 Q CB -0.206 28.545 28.738 0.023 0.000 0.901 81 Q HN 0.130 nan 8.270 nan 0.000 0.429 82 R N -0.295 120.202 120.500 -0.006 0.000 2.081 82 R HA -0.010 4.331 4.340 0.002 0.000 0.235 82 R C 1.973 178.246 176.300 -0.043 0.000 1.131 82 R CA 1.976 58.063 56.100 -0.022 0.000 0.960 82 R CB -0.395 29.892 30.300 -0.022 0.000 0.856 82 R HN 0.401 nan 8.270 nan 0.000 0.436 83 M N -0.368 119.209 119.600 -0.038 0.000 2.175 83 M HA -0.106 4.375 4.480 0.002 0.000 0.264 83 M C 1.809 178.170 176.300 0.101 0.000 1.063 83 M CA 1.084 56.375 55.300 -0.014 0.000 1.119 83 M CB -0.243 32.353 32.600 -0.007 0.000 1.377 83 M HN 0.093 nan 8.290 nan 0.000 0.415 84 I N 0.721 121.313 120.570 0.037 0.000 2.179 84 I HA -0.282 3.889 4.170 0.002 0.000 0.242 84 I C 1.860 177.872 176.117 -0.175 0.000 1.088 84 I CA 1.670 62.924 61.300 -0.077 0.000 1.357 84 I CB -1.391 36.520 38.000 -0.149 0.000 1.051 84 I HN 0.269 nan 8.210 nan 0.000 0.409 85 D N 0.946 121.297 120.400 -0.081 0.000 2.133 85 D HA -0.182 4.459 4.640 0.002 0.000 0.195 85 D C 2.309 178.597 176.300 -0.019 0.000 0.997 85 D CA 1.257 55.243 54.000 -0.023 0.000 0.840 85 D CB -0.214 40.583 40.800 -0.005 0.000 0.947 85 D HN 0.331 nan 8.370 nan 0.000 0.452 86 I N -0.166 120.354 120.570 -0.083 0.000 2.226 86 I HA -0.258 3.913 4.170 0.002 0.000 0.245 86 I C 2.051 178.058 176.117 -0.182 0.000 1.100 86 I CA 0.760 61.956 61.300 -0.173 0.000 1.374 86 I CB -0.129 37.683 38.000 -0.313 0.000 1.057 86 I HN -0.102 nan 8.210 nan 0.000 0.413 87 F N 0.138 120.051 119.950 -0.061 0.000 2.186 87 F HA -0.174 4.354 4.527 0.002 0.000 0.299 87 F C 2.509 178.346 175.800 0.062 0.000 1.090 87 F CA 1.531 59.515 58.000 -0.026 0.000 1.307 87 F CB -0.865 38.103 39.000 -0.054 0.000 1.019 87 F HN 0.107 nan 8.300 nan 0.000 0.489 88 H N -1.178 117.992 119.070 0.167 0.000 2.387 88 H HA -0.077 4.480 4.556 0.002 0.000 0.299 88 H C 2.232 177.588 175.328 0.048 0.000 1.090 88 H CA 0.621 56.724 56.048 0.091 0.000 1.332 88 H CB -0.051 29.753 29.762 0.070 0.000 1.386 88 H HN 0.257 nan 8.280 nan 0.000 0.516 89 A N 0.532 123.441 122.820 0.149 0.000 2.168 89 A HA -0.033 4.288 4.320 0.002 0.000 0.215 89 A C 1.385 178.992 177.584 0.038 0.000 1.152 89 A CA 0.266 52.343 52.037 0.067 0.000 0.716 89 A CB -0.027 18.991 19.000 0.030 0.000 0.794 89 A HN 0.221 nan 8.150 nan 0.000 0.465 90 S N -0.970 114.754 115.700 0.040 0.000 2.565 90 S HA 0.435 4.906 4.470 0.002 0.000 0.274 90 S C 1.271 175.877 174.600 0.009 0.000 1.309 90 S CA -0.005 58.203 58.200 0.014 0.000 1.043 90 S CB 1.249 64.449 63.200 0.000 0.000 0.939 90 S HN 0.430 nan 8.310 nan 0.000 0.504 91 G N 2.299 111.093 108.800 -0.011 0.000 2.880 91 G HA2 0.098 4.060 3.960 0.002 0.000 0.209 91 G HA3 0.098 4.060 3.960 0.002 0.000 0.209 91 G C 0.688 175.484 174.900 -0.173 0.000 1.157 91 G CA 0.482 45.542 45.100 -0.065 0.000 0.779 91 G HN 0.852 nan 8.290 nan 0.000 0.539 92 T N -1.511 112.988 114.554 -0.092 0.000 2.860 92 T HA 0.283 4.634 4.350 0.002 0.000 0.299 92 T C -0.290 174.305 174.700 -0.174 0.000 1.045 92 T CA -0.464 61.585 62.100 -0.085 0.000 1.071 92 T CB 1.059 69.960 68.868 0.055 0.000 0.985 92 T HN 0.186 nan 8.240 nan 0.000 0.537 93 H N 0.951 120.075 119.070 0.090 0.000 2.519 93 H HA 0.395 4.952 4.556 0.002 0.000 0.316 93 H C -0.437 174.937 175.328 0.078 0.000 1.065 93 H CA -0.563 55.532 56.048 0.078 0.000 1.264 93 H CB 1.340 31.134 29.762 0.053 0.000 1.413 93 H HN 0.423 nan 8.280 nan 0.000 0.465 94 V N 5.953 125.966 119.914 0.165 0.000 2.427 94 V HA -0.013 4.108 4.120 0.002 0.000 0.268 94 V C 1.641 177.780 176.094 0.075 0.000 1.046 94 V CA -0.001 62.349 62.300 0.083 0.000 0.970 94 V CB 0.597 32.403 31.823 -0.028 0.000 1.001 94 V HN 0.701 nan 8.190 nan 0.000 0.476 95 L N 3.614 124.876 121.223 0.065 0.000 2.162 95 L HA 0.202 4.543 4.340 0.002 0.000 0.205 95 L C 0.879 177.765 176.870 0.026 0.000 1.086 95 L CA 0.920 55.789 54.840 0.047 0.000 0.778 95 L CB 0.236 42.324 42.059 0.049 0.000 0.928 95 L HN 0.721 nan 8.230 nan 0.000 0.446 96 C N -0.031 119.279 119.300 0.017 0.000 3.247 96 C HA 0.514 4.975 4.460 0.002 0.000 0.375 96 C C -0.376 174.609 174.990 -0.008 0.000 1.102 96 C CA -0.491 58.532 59.018 0.008 0.000 1.227 96 C CB 1.145 28.894 27.740 0.016 0.000 1.586 96 C HN 0.427 nan 8.230 nan 0.000 0.544 97 T N 1.910 116.461 114.554 -0.005 0.000 2.893 97 T HA 0.802 5.153 4.350 0.002 0.000 0.293 97 T C -0.729 173.991 174.700 0.033 0.000 1.027 97 T CA -0.330 61.759 62.100 -0.019 0.000 0.988 97 T CB 1.797 70.639 68.868 -0.042 0.000 1.043 97 T HN 0.775 nan 8.240 nan 0.000 0.461 98 T N 2.880 117.426 114.554 -0.013 0.000 2.840 98 T HA 0.429 4.780 4.350 0.002 0.000 0.287 98 T C -0.866 173.814 174.700 -0.032 0.000 0.991 98 T CA -0.647 61.472 62.100 0.032 0.000 0.964 98 T CB 0.548 69.426 68.868 0.016 0.000 0.954 98 T HN 0.668 nan 8.240 nan 0.000 0.438 99 H N 2.983 122.065 119.070 0.021 0.000 2.467 99 H HA 0.465 5.022 4.556 0.001 0.000 0.326 99 H C -0.666 174.665 175.328 0.004 0.000 1.094 99 H CA -0.634 55.431 56.048 0.028 0.000 1.253 99 H CB 1.805 31.588 29.762 0.035 0.000 1.439 99 H HN 0.293 nan 8.280 nan 0.000 0.479 100 I N 3.315 123.928 120.570 0.072 0.000 2.498 100 I HA 0.030 4.201 4.170 0.002 0.000 0.290 100 I C -0.345 175.781 176.117 0.015 0.000 1.032 100 I CA -0.585 60.740 61.300 0.041 0.000 1.073 100 I CB 1.628 39.636 38.000 0.012 0.000 1.251 100 I HN 0.725 nan 8.210 nan 0.000 0.426 101 H N 7.924 126.952 119.070 -0.070 0.000 2.864 101 H HA 0.199 4.755 4.556 0.000 0.000 0.281 101 H C 0.424 175.706 175.328 -0.077 0.000 1.093 101 H CA -0.252 55.732 56.048 -0.106 0.000 1.453 101 H CB 0.913 30.603 29.762 -0.120 0.000 1.462 101 H HN 0.462 nan 8.280 nan 0.000 0.480 102 M N 3.154 122.505 119.600 -0.414 0.000 2.155 102 M HA 0.104 4.585 4.480 0.002 0.000 0.258 102 M C 0.299 176.373 176.300 -0.376 0.000 1.092 102 M CA 1.082 56.210 55.300 -0.287 0.000 1.153 102 M CB -0.760 31.712 32.600 -0.214 0.000 1.316 102 M HN 0.768 nan 8.290 nan 0.000 0.431 103 D N -2.257 117.806 120.400 -0.561 0.000 2.895 103 D HA 0.181 4.822 4.640 0.002 0.000 0.320 103 D C 0.498 176.578 176.300 -0.367 0.000 1.249 103 D CA -0.504 53.289 54.000 -0.345 0.000 0.997 103 D CB 0.801 41.541 40.800 -0.100 0.000 1.430 103 D HN -0.044 nan 8.370 nan 0.000 0.558 104 E N -1.161 119.030 120.200 -0.016 0.000 2.097 104 E HA -0.231 4.120 4.350 0.002 0.000 0.196 104 E C 0.711 177.149 176.600 -0.271 0.000 1.000 104 E CA 1.764 58.179 56.400 0.025 0.000 0.804 104 E CB -0.080 29.681 29.700 0.102 0.000 0.740 104 E HN 0.506 nan 8.360 nan 0.000 0.454 105 H N -0.920 118.098 119.070 -0.087 0.000 2.674 105 H HA 0.317 4.874 4.556 0.001 0.000 0.274 105 H C -0.430 174.810 175.328 -0.146 0.000 1.121 105 H CA -0.181 55.793 56.048 -0.123 0.000 1.132 105 H CB 0.347 30.098 29.762 -0.018 0.000 1.606 105 H HN 0.011 nan 8.280 nan 0.000 0.558 106 N N 1.051 119.671 118.700 -0.132 0.000 2.430 106 N HA 0.105 4.846 4.740 0.002 0.000 0.290 106 N C -1.229 174.103 175.510 -0.296 0.000 1.063 106 N CA -0.167 52.777 53.050 -0.176 0.000 0.883 106 N CB 2.654 41.067 38.487 -0.125 0.000 1.465 106 N HN 0.103 nan 8.380 nan 0.000 0.493 107 C N 3.794 122.873 119.300 -0.369 0.000 2.345 107 C HA 0.625 5.086 4.460 0.002 0.000 0.323 107 C C -0.121 174.708 174.990 -0.268 0.000 1.276 107 C CA -0.710 58.068 59.018 -0.400 0.000 1.543 107 C CB -0.308 27.035 27.740 -0.662 0.000 2.211 107 C HN 0.732 nan 8.230 nan 0.000 0.493 108 L N 5.426 126.569 121.223 -0.133 0.000 2.295 108 L HA 0.634 4.975 4.340 0.002 0.000 0.285 108 L C -0.221 176.636 176.870 -0.022 0.000 1.035 108 L CA 0.150 54.962 54.840 -0.046 0.000 0.806 108 L CB 0.986 43.013 42.059 -0.054 0.000 1.214 108 L HN 0.865 nan 8.230 nan 0.000 0.426 109 E N 2.931 123.139 120.200 0.014 0.000 2.256 109 E HA 0.396 4.747 4.350 0.002 0.000 0.268 109 E C -1.400 175.175 176.600 -0.043 0.000 0.877 109 E CA -0.683 55.656 56.400 -0.101 0.000 0.757 109 E CB 1.697 31.289 29.700 -0.179 0.000 1.183 109 E HN 0.629 nan 8.360 nan 0.000 0.418 110 T N 2.157 116.671 114.554 -0.068 0.000 2.771 110 T HA 0.605 4.956 4.350 0.002 0.000 0.281 110 T C -0.019 174.659 174.700 -0.036 0.000 0.982 110 T CA -0.699 61.391 62.100 -0.017 0.000 0.978 110 T CB 0.447 69.315 68.868 -0.000 0.000 0.930 110 T HN 0.352 nan 8.240 nan 0.000 0.447 111 I N 3.718 124.289 120.570 0.002 0.000 2.410 111 I HA 0.403 4.574 4.170 0.002 0.000 0.286 111 I C -0.303 175.839 176.117 0.042 0.000 1.009 111 I CA -1.012 60.288 61.300 0.001 0.000 1.111 111 I CB 1.608 39.627 38.000 0.032 0.000 1.262 111 I HN 0.579 nan 8.210 nan 0.000 0.443 112 I N 7.363 127.953 120.570 0.033 0.000 2.304 112 I HA 0.372 4.543 4.170 0.002 0.000 0.291 112 I C -0.359 175.807 176.117 0.082 0.000 1.018 112 I CA -0.249 61.087 61.300 0.059 0.000 1.260 112 I CB 0.610 38.639 38.000 0.047 0.000 1.390 112 I HN 0.357 nan 8.210 nan 0.000 0.475 113 L N 6.226 127.519 121.223 0.118 0.000 2.319 113 L HA 0.641 4.982 4.340 0.002 0.000 0.267 113 L C -0.415 176.547 176.870 0.152 0.000 1.011 113 L CA -0.660 54.267 54.840 0.145 0.000 0.818 113 L CB 1.789 43.953 42.059 0.174 0.000 1.316 113 L HN 0.541 nan 8.230 nan 0.000 0.432 114 Q N 0.412 120.308 119.800 0.160 0.000 2.289 114 Q HA 0.698 5.039 4.340 0.002 0.000 0.270 114 Q C -0.975 175.118 176.000 0.156 0.000 1.038 114 Q CA -0.288 55.604 55.803 0.148 0.000 0.812 114 Q CB 2.715 31.534 28.738 0.135 0.000 1.300 114 Q HN 0.861 nan 8.270 nan 0.000 0.427 115 G N 2.276 111.129 108.800 0.087 0.000 2.360 115 G HA2 0.105 4.066 3.960 0.002 0.000 0.276 115 G HA3 0.105 4.066 3.960 0.002 0.000 0.276 115 G C -1.659 173.217 174.900 -0.041 0.000 1.256 115 G CA -0.439 44.694 45.100 0.056 0.000 0.890 115 G HN 0.801 nan 8.290 nan 0.000 0.486 116 N N -0.821 117.857 118.700 -0.036 0.000 2.463 116 N HA 0.448 5.189 4.740 0.002 0.000 0.270 116 N C 1.460 176.908 175.510 -0.102 0.000 1.205 116 N CA 0.510 53.503 53.050 -0.094 0.000 0.974 116 N CB 1.668 40.139 38.487 -0.028 0.000 1.197 116 N HN 0.816 nan 8.380 nan 0.000 0.504 117 S N -0.109 115.484 115.700 -0.180 0.000 2.402 117 S HA -0.182 4.289 4.470 0.002 0.000 0.229 117 S C 1.550 176.211 174.600 0.102 0.000 1.021 117 S CA 0.381 58.529 58.200 -0.088 0.000 0.974 117 S CB -0.908 62.237 63.200 -0.092 0.000 0.800 117 S HN 0.572 nan 8.310 nan 0.000 0.484 118 F N 3.101 123.038 119.950 -0.021 0.000 2.069 118 F HA -0.087 4.442 4.527 0.002 0.000 0.298 118 F C 2.501 178.304 175.800 0.004 0.000 1.113 118 F CA 2.020 60.020 58.000 -0.000 0.000 1.214 118 F CB -0.292 38.698 39.000 -0.017 0.000 0.978 118 F HN 0.080 nan 8.300 nan 0.000 0.474 119 E N 0.650 120.926 120.200 0.127 0.000 2.072 119 E HA -0.178 4.173 4.350 0.002 0.000 0.191 119 E C 2.490 179.062 176.600 -0.046 0.000 0.985 119 E CA 1.546 57.956 56.400 0.016 0.000 0.801 119 E CB -0.561 29.196 29.700 0.094 0.000 0.750 119 E HN 0.534 nan 8.360 nan 0.000 0.452 120 I N 1.291 121.876 120.570 0.026 0.000 2.252 120 I HA -0.271 3.900 4.170 0.002 0.000 0.245 120 I C 2.505 178.645 176.117 0.039 0.000 1.102 120 I CA 1.083 62.432 61.300 0.083 0.000 1.385 120 I CB -0.206 37.930 38.000 0.227 0.000 1.064 120 I HN 0.083 nan 8.210 nan 0.000 0.414 121 Q N 0.152 119.960 119.800 0.013 0.000 2.137 121 Q HA -0.174 4.167 4.340 0.002 0.000 0.198 121 Q C 2.256 178.163 176.000 -0.155 0.000 0.960 121 Q CA 0.840 56.618 55.803 -0.041 0.000 0.847 121 Q CB -0.254 28.480 28.738 -0.007 0.000 0.915 121 Q HN 0.461 nan 8.270 nan 0.000 0.448 122 R N 1.168 121.499 120.500 -0.282 0.000 2.105 122 R HA -0.122 4.219 4.340 0.002 0.000 0.239 122 R C 2.256 178.423 176.300 -0.222 0.000 1.135 122 R CA 0.856 56.760 56.100 -0.326 0.000 0.967 122 R CB -0.262 29.739 30.300 -0.497 0.000 0.861 122 R HN 0.246 nan 8.270 nan 0.000 0.442 123 L N 0.725 121.835 121.223 -0.189 0.000 2.017 123 L HA -0.233 4.108 4.340 0.002 0.000 0.208 123 L C 2.755 179.511 176.870 -0.191 0.000 1.073 123 L CA 1.838 56.552 54.840 -0.210 0.000 0.745 123 L CB -0.380 41.580 42.059 -0.166 0.000 0.894 123 L HN 0.413 nan 8.230 nan 0.000 0.432 124 Q N -0.443 119.282 119.800 -0.124 0.000 2.061 124 Q HA -0.294 4.047 4.340 0.002 0.000 0.204 124 Q C 2.280 178.205 176.000 -0.125 0.000 0.984 124 Q CA 2.203 57.942 55.803 -0.107 0.000 0.846 124 Q CB -0.251 28.441 28.738 -0.078 0.000 0.902 124 Q HN 0.487 nan 8.270 nan 0.000 0.421 125 L N 1.219 122.364 121.223 -0.129 0.000 2.012 125 L HA -0.180 4.161 4.340 0.002 0.000 0.210 125 L C 1.930 178.727 176.870 -0.122 0.000 1.073 125 L CA 2.060 56.828 54.840 -0.120 0.000 0.748 125 L CB -0.479 41.505 42.059 -0.125 0.000 0.891 125 L HN 0.265 nan 8.230 nan 0.000 0.431 126 E N -0.805 119.308 120.200 -0.146 0.000 2.106 126 E HA -0.193 4.158 4.350 0.002 0.000 0.192 126 E C 2.181 178.692 176.600 -0.148 0.000 0.984 126 E CA 1.143 57.455 56.400 -0.145 0.000 0.806 126 E CB -0.030 29.567 29.700 -0.171 0.000 0.750 126 E HN 0.420 nan 8.360 nan 0.000 0.458 127 I N 0.496 120.961 120.570 -0.175 0.000 2.286 127 I HA -0.113 4.058 4.170 0.002 0.000 0.245 127 I C 2.484 178.540 176.117 -0.101 0.000 1.104 127 I CA 1.264 62.471 61.300 -0.155 0.000 1.397 127 I CB -1.419 36.483 38.000 -0.162 0.000 1.072 127 I HN 0.133 nan 8.210 nan 0.000 0.417 128 G N 0.477 109.216 108.800 -0.101 0.000 2.448 128 G HA2 -0.148 3.813 3.960 0.002 0.000 0.219 128 G HA3 -0.148 3.813 3.960 0.002 0.000 0.219 128 G C 1.527 176.389 174.900 -0.064 0.000 1.127 128 G CA 0.739 45.787 45.100 -0.087 0.000 0.766 128 G HN 0.507 nan 8.290 nan 0.000 0.552 129 G N -0.154 108.606 108.800 -0.066 0.000 3.233 129 G HA2 0.386 4.347 3.960 0.002 0.000 0.227 129 G HA3 0.386 4.347 3.960 0.002 0.000 0.227 129 G C 0.413 175.291 174.900 -0.037 0.000 1.175 129 G CA -0.492 44.579 45.100 -0.049 0.000 0.781 129 G HN 0.329 nan 8.290 nan 0.000 0.542 130 L N 0.377 121.578 121.223 -0.036 0.000 2.350 130 L HA 0.397 4.738 4.340 0.002 0.000 0.275 130 L C 0.820 177.693 176.870 0.005 0.000 1.099 130 L CA -0.939 53.887 54.840 -0.023 0.000 0.808 130 L CB 1.395 43.431 42.059 -0.037 0.000 1.149 130 L HN 0.034 nan 8.230 nan 0.000 0.442 131 R N 1.277 121.785 120.500 0.012 0.000 2.370 131 R HA 0.283 4.624 4.340 0.002 0.000 0.309 131 R C 0.859 177.193 176.300 0.056 0.000 1.059 131 R CA 1.111 57.228 56.100 0.029 0.000 0.981 131 R CB 0.280 30.595 30.300 0.025 0.000 0.972 131 R HN 0.920 nan 8.270 nan 0.000 0.437 132 G N 2.376 111.220 108.800 0.074 0.000 2.232 132 G HA2 -0.247 3.714 3.960 0.002 0.000 0.226 132 G HA3 -0.247 3.714 3.960 0.002 0.000 0.226 132 G C -0.231 174.764 174.900 0.159 0.000 0.996 132 G CA -0.079 45.091 45.100 0.117 0.000 0.626 132 G HN 0.520 nan 8.290 nan 0.000 0.509 133 V N 3.358 123.346 119.914 0.123 0.000 2.372 133 V HA 0.302 4.423 4.120 0.002 0.000 0.261 133 V C 1.383 177.550 176.094 0.123 0.000 1.055 133 V CA 0.108 62.494 62.300 0.143 0.000 0.930 133 V CB 1.322 33.187 31.823 0.071 0.000 1.031 133 V HN 0.311 nan 8.190 nan 0.000 0.479 134 K N 4.155 124.652 120.400 0.162 0.000 2.186 134 K HA 0.126 4.447 4.320 0.002 0.000 0.202 134 K C 0.156 176.886 176.600 0.215 0.000 1.052 134 K CA 0.880 57.258 56.287 0.152 0.000 0.965 134 K CB 0.355 32.938 32.500 0.138 0.000 0.746 134 K HN 0.499 nan 8.250 nan 0.000 0.457 135 F N -0.017 119.959 119.950 0.044 0.000 2.604 135 F HA 0.472 5.001 4.527 0.003 0.000 0.316 135 F C -1.955 173.864 175.800 0.033 0.000 1.136 135 F CA -0.895 57.123 58.000 0.029 0.000 0.989 135 F CB 1.922 40.935 39.000 0.022 0.000 1.258 135 F HN -0.072 nan 8.300 nan 0.000 0.451 136 A N 4.352 126.797 122.820 -0.626 0.000 2.497 136 A HA 0.799 5.120 4.320 0.002 0.000 0.280 136 A C -1.593 175.641 177.584 -0.582 0.000 1.065 136 A CA -0.160 51.629 52.037 -0.413 0.000 0.781 136 A CB 0.881 19.771 19.000 -0.184 0.000 1.289 136 A HN 1.150 nan 8.150 nan 0.000 0.415 137 K N 1.339 121.454 120.400 -0.474 0.000 2.422 137 K HA 0.833 5.154 4.320 0.002 0.000 0.251 137 K C -1.475 175.054 176.600 -0.117 0.000 0.933 137 K CA -0.563 55.536 56.287 -0.314 0.000 0.798 137 K CB 1.817 34.141 32.500 -0.294 0.000 1.238 137 K HN 1.443 nan 8.250 nan 0.000 0.428 138 L N 1.199 122.355 121.223 -0.113 0.000 2.307 138 L HA 0.651 4.993 4.340 0.002 0.000 0.284 138 L C -0.200 176.600 176.870 -0.118 0.000 1.023 138 L CA 0.047 54.831 54.840 -0.093 0.000 0.810 138 L CB 2.333 44.328 42.059 -0.107 0.000 1.231 138 L HN 0.746 nan 8.230 nan 0.000 0.423 139 T N 4.554 119.051 114.554 -0.095 0.000 2.743 139 T HA 0.366 4.717 4.350 0.002 0.000 0.292 139 T C -0.348 174.232 174.700 -0.200 0.000 0.972 139 T CA -0.504 61.525 62.100 -0.118 0.000 0.967 139 T CB 0.455 69.297 68.868 -0.044 0.000 0.926 139 T HN 0.431 nan 8.240 nan 0.000 0.459 140 K N 2.561 122.743 120.400 -0.364 0.000 2.262 140 K HA 0.633 4.954 4.320 0.002 0.000 0.282 140 K C 0.306 176.786 176.600 -0.200 0.000 1.066 140 K CA -0.443 55.490 56.287 -0.589 0.000 0.901 140 K CB 1.167 32.900 32.500 -1.279 0.000 1.089 140 K HN 0.667 nan 8.250 nan 0.000 0.476 141 A N 0.000 122.843 122.820 0.038 0.000 2.254 141 A HA 0.000 4.321 4.320 0.002 0.000 0.244 141 A CA 0.000 52.102 52.037 0.108 0.000 0.836 141 A CB 0.000 19.077 19.000 0.129 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486