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 3aqg_1_B DATA FIRST_RESID 54 DATA SEQUENCE KMYGPGGGKY FSTTEDYDHE ITGLRVSVGL LLVKSVQVKL GDSWDVKLGA DATA SEQUENCE LGGNTQEVTL QPGEYITKVF VAFQAFLRGM VMYTSKDRYF YFGKLDGQIS DATA SEQUENCE SAYPSQEGQV LVGIYGQYQL LGIKSIGFEW NYPLXXXXTE PP 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 54 K HA 0.000 nan 4.320 nan 0.000 0.191 54 K C 0.000 176.434 176.600 -0.277 0.000 0.988 54 K CA 0.000 56.173 56.287 -0.189 0.000 0.838 54 K CB 0.000 32.348 32.500 -0.254 0.000 1.064 55 M N 2.099 121.412 119.600 -0.479 0.000 2.122 55 M HA 0.410 4.873 4.480 -0.027 0.000 0.269 55 M C -1.704 174.333 176.300 -0.438 0.000 0.954 55 M CA -0.616 54.462 55.300 -0.370 0.000 0.998 55 M CB 1.139 33.682 32.600 -0.094 0.000 1.755 55 M HN 0.323 nan 8.290 nan 0.000 0.459 56 Y N 2.172 122.462 120.300 -0.016 0.000 2.334 56 Y HA 0.883 5.414 4.550 -0.032 0.000 0.328 56 Y C 0.881 176.534 175.900 -0.412 0.000 1.130 56 Y CA -0.304 57.749 58.100 -0.079 0.000 1.163 56 Y CB 1.577 40.101 38.460 0.108 0.000 1.207 56 Y HN 0.818 nan 8.280 nan 0.000 0.471 57 G N 2.161 110.648 108.800 -0.522 0.000 2.428 57 G HA2 -0.031 3.913 3.960 -0.027 0.000 0.681 57 G HA3 -0.031 3.913 3.960 -0.027 0.000 0.681 57 G C -2.356 172.234 174.900 -0.517 0.000 1.340 57 G CA -0.954 43.425 45.100 -1.201 0.000 0.915 57 G HN 0.400 nan 8.290 nan 0.000 0.645 58 P HA 0.187 nan 4.420 nan 0.000 0.220 58 P C 1.394 178.594 177.300 -0.167 0.000 1.148 58 P CA 2.145 65.121 63.100 -0.207 0.000 0.803 58 P CB -0.118 31.485 31.700 -0.162 0.000 0.782 59 G N -0.521 108.173 108.800 -0.176 0.000 2.860 59 G HA2 0.301 4.245 3.960 -0.027 0.000 0.553 59 G HA3 0.301 4.245 3.960 -0.027 0.000 0.553 59 G C -0.098 174.762 174.900 -0.068 0.000 1.439 59 G CA -0.116 44.926 45.100 -0.096 0.000 0.879 59 G HN 0.778 nan 8.290 nan 0.000 0.545 60 G N -1.359 107.422 108.800 -0.031 0.000 3.326 60 G HA2 0.613 4.557 3.960 -0.027 0.000 0.681 60 G HA3 0.613 4.557 3.960 -0.027 0.000 0.681 60 G C 0.957 175.847 174.900 -0.016 0.000 1.255 60 G CA 0.907 45.990 45.100 -0.028 0.000 0.976 60 G HN 3.190 nan 8.290 nan 0.000 0.563 61 G N 1.661 110.447 108.800 -0.022 0.000 2.422 61 G HA2 0.393 4.337 3.960 -0.027 0.000 0.607 61 G HA3 0.393 4.337 3.960 -0.027 0.000 0.607 61 G C -0.351 174.509 174.900 -0.065 0.000 1.270 61 G CA -0.284 44.777 45.100 -0.064 0.000 0.992 61 G HN 1.142 nan 8.290 nan 0.000 0.499 62 K N -0.203 120.080 120.400 -0.195 0.000 2.401 62 K HA 0.288 4.591 4.320 -0.027 0.000 0.278 62 K C 0.030 176.698 176.600 0.114 0.000 1.018 62 K CA -0.185 56.044 56.287 -0.097 0.000 0.981 62 K CB 0.715 33.100 32.500 -0.192 0.000 0.933 62 K HN 0.545 nan 8.250 nan 0.000 0.477 63 Y N 3.059 123.416 120.300 0.095 0.000 2.314 63 Y HA 0.269 4.809 4.550 -0.017 0.000 0.334 63 Y C -0.062 176.022 175.900 0.306 0.000 1.266 63 Y CA -0.120 58.050 58.100 0.116 0.000 1.391 63 Y CB 0.510 38.981 38.460 0.018 0.000 1.306 63 Y HN 0.527 nan 8.280 nan 0.000 0.558 64 F N 1.207 121.006 119.950 -0.251 0.000 2.645 64 F HA 0.744 5.244 4.527 -0.046 0.000 0.310 64 F C -1.129 174.521 175.800 -0.250 0.000 1.102 64 F CA -0.915 57.031 58.000 -0.091 0.000 0.952 64 F CB 1.408 40.396 39.000 -0.020 0.000 1.326 64 F HN 0.411 nan 8.300 nan 0.000 0.456 65 S N 0.043 115.814 115.700 0.118 0.000 2.588 65 S HA 0.654 5.108 4.470 -0.027 0.000 0.269 65 S C -1.101 173.578 174.600 0.131 0.000 1.157 65 S CA -0.157 58.087 58.200 0.073 0.000 0.824 65 S CB 1.450 64.698 63.200 0.080 0.000 1.126 65 S HN 1.360 nan 8.310 nan 0.000 0.464 66 T N 1.247 115.851 114.554 0.084 0.000 2.889 66 T HA 0.531 4.864 4.350 -0.027 0.000 0.291 66 T C 0.210 174.920 174.700 0.017 0.000 0.995 66 T CA -0.325 61.803 62.100 0.046 0.000 1.092 66 T CB 0.429 69.308 68.868 0.018 0.000 0.954 66 T HN 0.636 nan 8.240 nan 0.000 0.506 67 T N 3.322 117.881 114.554 0.009 0.000 2.940 67 T HA 0.088 4.422 4.350 -0.027 0.000 0.309 67 T C 1.191 175.857 174.700 -0.058 0.000 1.056 67 T CA -0.470 61.624 62.100 -0.011 0.000 1.137 67 T CB 0.849 69.714 68.868 -0.004 0.000 0.976 67 T HN 0.728 nan 8.240 nan 0.000 0.547 68 E N 0.958 121.096 120.200 -0.102 0.000 2.079 68 E HA -0.028 4.306 4.350 -0.027 0.000 0.191 68 E C 0.826 177.308 176.600 -0.196 0.000 0.961 68 E CA 0.551 56.804 56.400 -0.245 0.000 0.823 68 E CB 0.093 29.478 29.700 -0.524 0.000 0.789 68 E HN 0.790 nan 8.360 nan 0.000 0.459 69 D N -2.165 118.195 120.400 -0.067 0.000 3.322 69 D HA -0.309 4.315 4.640 -0.027 0.000 0.190 69 D C 0.180 176.588 176.300 0.181 0.000 1.485 69 D CA 2.238 56.280 54.000 0.070 0.000 2.184 69 D CB -0.921 39.934 40.800 0.093 0.000 1.315 69 D HN 0.333 nan 8.370 nan 0.000 0.435 70 Y N -1.855 118.501 120.300 0.093 0.000 3.681 70 Y HA -0.397 4.138 4.550 -0.024 0.000 0.406 70 Y C 1.381 177.326 175.900 0.076 0.000 1.163 70 Y CA 1.864 60.013 58.100 0.081 0.000 2.338 70 Y CB -1.493 37.007 38.460 0.067 0.000 0.885 70 Y HN 0.454 nan 8.280 nan 0.000 0.491 71 D N -1.288 119.242 120.400 0.218 0.000 2.417 71 D HA 0.090 4.713 4.640 -0.027 0.000 0.207 71 D C 0.174 176.446 176.300 -0.046 0.000 1.075 71 D CA 0.542 54.597 54.000 0.092 0.000 0.851 71 D CB -0.180 40.665 40.800 0.075 0.000 0.976 71 D HN 0.395 nan 8.370 nan 0.000 0.505 72 H N 0.912 120.019 119.070 0.062 0.000 2.459 72 H HA 0.356 4.895 4.556 -0.028 0.000 0.332 72 H C -0.054 175.294 175.328 0.033 0.000 1.094 72 H CA -0.450 55.618 56.048 0.033 0.000 1.224 72 H CB 1.745 31.510 29.762 0.005 0.000 1.449 72 H HN 0.065 nan 8.280 nan 0.000 0.484 73 E N 1.821 122.090 120.200 0.115 0.000 2.342 73 E HA 0.170 4.504 4.350 -0.027 0.000 0.257 73 E C -0.223 176.411 176.600 0.058 0.000 1.150 73 E CA -0.919 55.548 56.400 0.111 0.000 0.926 73 E CB 1.192 30.973 29.700 0.135 0.000 1.074 73 E HN 0.317 nan 8.360 nan 0.000 0.449 74 I N 1.262 121.866 120.570 0.057 0.000 2.337 74 I HA 0.009 4.162 4.170 -0.027 0.000 0.291 74 I C 1.262 177.343 176.117 -0.059 0.000 1.046 74 I CA 0.374 61.670 61.300 -0.008 0.000 1.324 74 I CB 0.774 38.798 38.000 0.040 0.000 1.409 74 I HN 0.499 nan 8.210 nan 0.000 0.494 75 T N 0.908 115.372 114.554 -0.150 0.000 3.003 75 T HA 0.620 4.954 4.350 -0.027 0.000 0.261 75 T C 0.600 175.169 174.700 -0.219 0.000 1.003 75 T CA 0.126 62.122 62.100 -0.174 0.000 0.917 75 T CB 0.190 68.944 68.868 -0.190 0.000 1.084 75 T HN 0.790 nan 8.240 nan 0.000 0.522 76 G N 0.309 108.940 108.800 -0.281 0.000 2.441 76 G HA2 0.578 4.522 3.960 -0.027 0.000 0.294 76 G HA3 0.578 4.522 3.960 -0.027 0.000 0.294 76 G C -2.613 172.160 174.900 -0.212 0.000 1.393 76 G CA -0.890 44.044 45.100 -0.277 0.000 0.796 76 G HN 0.324 nan 8.290 nan 0.000 0.494 77 L N -0.716 120.527 121.223 0.032 0.000 2.556 77 L HA 0.683 5.007 4.340 -0.027 0.000 0.257 77 L C -0.626 176.384 176.870 0.234 0.000 0.955 77 L CA -0.622 54.307 54.840 0.149 0.000 0.850 77 L CB 2.782 44.847 42.059 0.010 0.000 1.398 77 L HN 0.602 nan 8.230 nan 0.000 0.412 78 R N 1.758 122.336 120.500 0.129 0.000 2.483 78 R HA 0.742 5.065 4.340 -0.027 0.000 0.303 78 R C -1.640 174.510 176.300 -0.249 0.000 0.987 78 R CA -0.610 55.433 56.100 -0.094 0.000 0.881 78 R CB 2.256 32.420 30.300 -0.226 0.000 1.177 78 R HN 0.245 nan 8.270 nan 0.000 0.451 79 V N 2.550 122.212 119.914 -0.419 0.000 2.448 79 V HA 0.352 4.455 4.120 -0.027 0.000 0.295 79 V C -0.215 175.703 176.094 -0.294 0.000 1.025 79 V CA -0.813 61.189 62.300 -0.498 0.000 0.859 79 V CB 1.858 33.058 31.823 -1.038 0.000 0.988 79 V HN 0.858 nan 8.190 nan 0.000 0.431 80 S N 4.220 119.788 115.700 -0.221 0.000 2.457 80 S HA 0.776 5.229 4.470 -0.027 0.000 0.289 80 S C -0.603 173.929 174.600 -0.113 0.000 1.163 80 S CA -0.713 57.398 58.200 -0.148 0.000 1.078 80 S CB 1.544 64.656 63.200 -0.147 0.000 0.987 80 S HN 0.432 nan 8.310 nan 0.000 0.482 81 V N 2.362 122.236 119.914 -0.066 0.000 2.487 81 V HA 0.701 4.805 4.120 -0.027 0.000 0.298 81 V C 0.811 176.880 176.094 -0.041 0.000 1.028 81 V CA -0.668 61.612 62.300 -0.034 0.000 0.860 81 V CB 1.741 33.578 31.823 0.022 0.000 0.991 81 V HN 1.099 nan 8.190 nan 0.000 0.427 82 G N 3.853 112.624 108.800 -0.049 0.000 4.125 82 G HA2 0.444 4.388 3.960 -0.027 0.000 0.301 82 G HA3 0.444 4.388 3.960 -0.027 0.000 0.301 82 G C 0.740 175.616 174.900 -0.041 0.000 1.273 82 G CA 0.178 45.245 45.100 -0.055 0.000 1.095 82 G HN 1.452 nan 8.290 nan 0.000 0.582 83 L N -2.952 118.256 121.223 -0.026 0.000 4.914 83 L HA -0.242 4.082 4.340 -0.027 0.000 0.443 83 L C 0.654 177.519 176.870 -0.008 0.000 1.095 83 L CA 1.637 56.467 54.840 -0.017 0.000 0.975 83 L CB -1.577 40.470 42.059 -0.020 0.000 1.914 83 L HN 0.343 nan 8.230 nan 0.000 0.837 84 L N -1.901 119.315 121.223 -0.011 0.000 4.117 84 L HA 0.568 4.892 4.340 -0.027 0.000 0.403 84 L C -0.125 176.752 176.870 0.011 0.000 1.051 84 L CA 0.669 55.513 54.840 0.006 0.000 1.521 84 L CB 0.573 42.633 42.059 0.002 0.000 1.894 84 L HN 0.270 nan 8.230 nan 0.000 0.632 85 L N -0.892 120.318 121.223 -0.022 0.000 2.482 85 L HA 0.542 4.865 4.340 -0.027 0.000 0.263 85 L C -0.660 176.185 176.870 -0.041 0.000 0.957 85 L CA -0.964 53.860 54.840 -0.026 0.000 0.836 85 L CB 2.188 44.172 42.059 -0.126 0.000 1.324 85 L HN -0.437 nan 8.230 nan 0.000 0.406 86 V N 2.575 122.475 119.914 -0.023 0.000 2.470 86 V HA 0.152 4.255 4.120 -0.027 0.000 0.276 86 V C 0.951 177.006 176.094 -0.065 0.000 1.040 86 V CA -0.261 62.014 62.300 -0.043 0.000 1.008 86 V CB 0.810 32.611 31.823 -0.036 0.000 0.990 86 V HN 0.758 nan 8.190 nan 0.000 0.477 87 K N 2.770 123.106 120.400 -0.106 0.000 2.168 87 K HA 0.141 4.445 4.320 -0.027 0.000 0.201 87 K C 0.756 177.236 176.600 -0.199 0.000 1.049 87 K CA 0.952 57.159 56.287 -0.134 0.000 0.974 87 K CB 0.370 32.786 32.500 -0.139 0.000 0.792 87 K HN 0.795 nan 8.250 nan 0.000 0.463 88 S N -0.188 115.374 115.700 -0.230 0.000 2.570 88 S HA 0.541 4.994 4.470 -0.027 0.000 0.270 88 S C -0.633 173.791 174.600 -0.293 0.000 1.149 88 S CA -0.971 57.036 58.200 -0.322 0.000 0.837 88 S CB 1.930 64.933 63.200 -0.328 0.000 1.124 88 S HN -0.016 nan 8.310 nan 0.000 0.465 89 V N -1.049 118.674 119.914 -0.317 0.000 2.735 89 V HA 0.879 4.983 4.120 -0.027 0.000 0.310 89 V C -0.963 175.031 176.094 -0.166 0.000 1.061 89 V CA -0.566 61.598 62.300 -0.226 0.000 0.913 89 V CB 1.264 32.995 31.823 -0.153 0.000 1.005 89 V HN 1.210 nan 8.190 nan 0.000 0.428 90 Q N 2.799 122.553 119.800 -0.078 0.000 2.263 90 Q HA 0.674 4.997 4.340 -0.027 0.000 0.262 90 Q C -1.269 174.853 176.000 0.204 0.000 0.984 90 Q CA -0.702 55.127 55.803 0.043 0.000 0.813 90 Q CB 2.539 31.285 28.738 0.014 0.000 1.299 90 Q HN 1.352 nan 8.270 nan 0.000 0.428 91 V N 0.760 120.759 119.914 0.143 0.000 2.716 91 V HA 0.645 4.749 4.120 -0.027 0.000 0.304 91 V C -0.547 175.496 176.094 -0.085 0.000 1.053 91 V CA -0.789 61.537 62.300 0.043 0.000 0.984 91 V CB 1.596 33.411 31.823 -0.014 0.000 1.021 91 V HN 0.789 nan 8.190 nan 0.000 0.467 92 K N 2.823 122.915 120.400 -0.514 0.000 2.182 92 K HA 0.688 4.992 4.320 -0.027 0.000 0.262 92 K C -1.386 174.971 176.600 -0.405 0.000 0.957 92 K CA -0.776 55.023 56.287 -0.813 0.000 0.842 92 K CB 1.447 32.941 32.500 -1.677 0.000 1.099 92 K HN 0.824 nan 8.250 nan 0.000 0.438 93 L N 4.495 125.547 121.223 -0.284 0.000 2.353 93 L HA 0.377 4.701 4.340 -0.027 0.000 0.270 93 L C 0.696 177.515 176.870 -0.086 0.000 1.003 93 L CA -0.480 54.283 54.840 -0.128 0.000 0.862 93 L CB 1.088 43.107 42.059 -0.067 0.000 1.221 93 L HN 1.119 nan 8.230 nan 0.000 0.430 94 G N 2.707 111.490 108.800 -0.027 0.000 2.652 94 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.278 94 G HA3 -0.282 3.662 3.960 -0.027 0.000 0.278 94 G C 0.265 175.128 174.900 -0.062 0.000 1.263 94 G CA 0.387 45.519 45.100 0.054 0.000 0.966 94 G HN 0.585 nan 8.290 nan 0.000 0.544 95 D N 1.265 121.636 120.400 -0.049 0.000 2.431 95 D HA 0.386 5.010 4.640 -0.027 0.000 0.213 95 D C 0.328 176.580 176.300 -0.080 0.000 1.130 95 D CA 0.828 54.788 54.000 -0.066 0.000 0.834 95 D CB 0.785 41.580 40.800 -0.008 0.000 0.985 95 D HN 0.354 nan 8.370 nan 0.000 0.504 96 S N 0.321 115.946 115.700 -0.125 0.000 2.473 96 S HA 0.349 4.803 4.470 -0.027 0.000 0.307 96 S C -0.590 173.940 174.600 -0.116 0.000 1.094 96 S CA -0.809 57.350 58.200 -0.068 0.000 1.070 96 S CB 1.436 64.587 63.200 -0.082 0.000 1.019 96 S HN 0.099 nan 8.310 nan 0.000 0.480 97 W N 2.234 123.504 121.300 -0.049 0.000 2.238 97 W HA 0.270 4.908 4.660 -0.036 0.000 0.321 97 W C 0.758 177.244 176.519 -0.055 0.000 1.293 97 W CA 0.208 57.523 57.345 -0.051 0.000 1.204 97 W CB 0.426 29.855 29.460 -0.053 0.000 1.167 97 W HN 0.589 nan 8.180 nan 0.000 0.553 98 D N 1.331 121.839 120.400 0.180 0.000 2.377 98 D HA 0.080 4.704 4.640 -0.027 0.000 0.245 98 D C -0.599 175.771 176.300 0.116 0.000 1.196 98 D CA -0.353 53.706 54.000 0.098 0.000 0.962 98 D CB 1.200 42.027 40.800 0.045 0.000 1.127 98 D HN 0.087 nan 8.370 nan 0.000 0.471 99 V N 1.717 121.662 119.914 0.052 0.000 2.740 99 V HA 0.051 4.155 4.120 -0.027 0.000 0.303 99 V C 0.238 176.323 176.094 -0.015 0.000 1.054 99 V CA -0.207 62.103 62.300 0.017 0.000 1.106 99 V CB 0.805 32.630 31.823 0.004 0.000 0.957 99 V HN 0.576 nan 8.190 nan 0.000 0.486 100 K N 5.578 125.940 120.400 -0.064 0.000 2.451 100 K HA 0.207 4.511 4.320 -0.027 0.000 0.280 100 K C -1.223 175.256 176.600 -0.201 0.000 1.020 100 K CA -0.286 55.921 56.287 -0.134 0.000 1.008 100 K CB 0.291 32.694 32.500 -0.161 0.000 0.917 100 K HN 0.466 nan 8.250 nan 0.000 0.478 101 L N 4.411 125.453 121.223 -0.301 0.000 2.343 101 L HA 0.533 4.857 4.340 -0.027 0.000 0.278 101 L C 0.709 177.055 176.870 -0.873 0.000 0.996 101 L CA 0.450 54.993 54.840 -0.495 0.000 0.831 101 L CB 0.468 42.283 42.059 -0.406 0.000 1.232 101 L HN 1.073 nan 8.230 nan 0.000 0.413 102 G N 2.756 110.907 108.800 -1.082 0.000 2.348 102 G HA2 0.224 4.168 3.960 -0.027 0.000 0.199 102 G HA3 0.224 4.168 3.960 -0.027 0.000 0.199 102 G C -0.805 173.455 174.900 -1.066 0.000 1.235 102 G CA -0.061 44.109 45.100 -1.550 0.000 1.264 102 G HN 0.848 nan 8.290 nan 0.000 0.543 103 A N 0.002 122.522 122.820 -0.500 0.000 2.293 103 A HA 0.805 5.109 4.320 -0.027 0.000 0.302 103 A C 0.595 178.077 177.584 -0.170 0.000 1.119 103 A CA -0.315 51.625 52.037 -0.162 0.000 0.823 103 A CB 0.344 19.337 19.000 -0.012 0.000 1.097 103 A HN 1.240 nan 8.150 nan 0.000 0.491 104 L N 1.470 122.631 121.223 -0.102 0.000 2.472 104 L HA 0.576 4.900 4.340 -0.027 0.000 0.260 104 L C 1.140 177.950 176.870 -0.099 0.000 1.209 104 L CA 0.650 55.429 54.840 -0.101 0.000 0.817 104 L CB -0.226 41.792 42.059 -0.069 0.000 1.106 104 L HN 1.289 nan 8.230 nan 0.000 0.479 105 G N -0.068 108.672 108.800 -0.099 0.000 2.610 105 G HA2 0.388 4.332 3.960 -0.027 0.000 0.304 105 G HA3 0.388 4.332 3.960 -0.027 0.000 0.304 105 G C -0.125 174.714 174.900 -0.101 0.000 1.309 105 G CA -0.347 44.698 45.100 -0.092 0.000 0.906 105 G HN 1.601 nan 8.290 nan 0.000 0.521 106 G N -1.078 107.669 108.800 -0.088 0.000 2.756 106 G HA2 0.229 4.173 3.960 -0.027 0.000 0.678 106 G HA3 0.229 4.173 3.960 -0.027 0.000 0.678 106 G C -0.468 174.387 174.900 -0.076 0.000 1.349 106 G CA 0.287 45.337 45.100 -0.083 0.000 0.847 106 G HN 1.842 nan 8.290 nan 0.000 0.548 107 N N 1.343 120.005 118.700 -0.064 0.000 2.462 107 N HA 0.428 5.152 4.740 -0.027 0.000 0.242 107 N C 0.734 176.206 175.510 -0.064 0.000 1.010 107 N CA 0.386 53.401 53.050 -0.058 0.000 0.939 107 N CB 1.319 39.782 38.487 -0.040 0.000 1.127 107 N HN 1.092 nan 8.380 nan 0.000 0.509 108 T N 0.703 115.204 114.554 -0.088 0.000 2.902 108 T HA 0.043 4.377 4.350 -0.027 0.000 0.301 108 T C -0.088 174.575 174.700 -0.062 0.000 1.012 108 T CA -0.241 61.795 62.100 -0.106 0.000 1.151 108 T CB 0.638 69.416 68.868 -0.151 0.000 0.946 108 T HN 0.250 nan 8.240 nan 0.000 0.542 109 Q N 2.311 122.094 119.800 -0.029 0.000 2.321 109 Q HA 0.422 4.746 4.340 -0.027 0.000 0.270 109 Q C -0.664 175.385 176.000 0.082 0.000 1.032 109 Q CA -0.505 55.336 55.803 0.063 0.000 0.784 109 Q CB 2.490 31.347 28.738 0.199 0.000 1.264 109 Q HN 0.941 nan 8.270 nan 0.000 0.448 110 E N 1.476 121.713 120.200 0.062 0.000 2.207 110 E HA 0.659 4.993 4.350 -0.027 0.000 0.270 110 E C -1.293 175.345 176.600 0.065 0.000 0.927 110 E CA -0.752 55.684 56.400 0.061 0.000 0.799 110 E CB 1.708 31.420 29.700 0.020 0.000 1.172 110 E HN 0.277 nan 8.360 nan 0.000 0.404 111 V N 2.580 122.510 119.914 0.027 0.000 2.760 111 V HA 0.369 4.473 4.120 -0.027 0.000 0.309 111 V C -0.780 175.210 176.094 -0.172 0.000 1.077 111 V CA -0.658 61.534 62.300 -0.180 0.000 0.910 111 V CB 2.432 33.943 31.823 -0.519 0.000 1.008 111 V HN 0.764 nan 8.190 nan 0.000 0.424 112 T N 5.520 119.983 114.554 -0.151 0.000 2.812 112 T HA 0.605 4.939 4.350 -0.027 0.000 0.282 112 T C -0.700 173.969 174.700 -0.051 0.000 0.990 112 T CA -0.409 61.643 62.100 -0.081 0.000 0.960 112 T CB 1.164 70.026 68.868 -0.011 0.000 0.948 112 T HN 0.227 nan 8.240 nan 0.000 0.438 113 L N 3.396 124.593 121.223 -0.043 0.000 2.349 113 L HA 0.381 4.704 4.340 -0.027 0.000 0.275 113 L C 0.794 177.657 176.870 -0.011 0.000 1.115 113 L CA -0.071 54.789 54.840 0.033 0.000 0.820 113 L CB 0.514 42.583 42.059 0.017 0.000 1.135 113 L HN 0.610 nan 8.230 nan 0.000 0.445 114 Q N 4.005 123.810 119.800 0.007 0.000 2.392 114 Q HA 0.163 4.486 4.340 -0.027 0.000 0.262 114 Q C -2.063 173.889 176.000 -0.080 0.000 1.003 114 Q CA -1.264 54.525 55.803 -0.024 0.000 0.888 114 Q CB 0.250 28.984 28.738 -0.006 0.000 1.260 114 Q HN 0.371 nan 8.270 nan 0.000 0.435 115 P HA -0.023 nan 4.420 nan 0.000 0.263 115 P C 0.190 177.415 177.300 -0.124 0.000 1.195 115 P CA 1.052 64.098 63.100 -0.090 0.000 0.762 115 P CB 0.431 32.106 31.700 -0.042 0.000 0.799 116 G N 1.900 110.557 108.800 -0.238 0.000 2.148 116 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.254 116 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.254 116 G C 0.083 174.711 174.900 -0.454 0.000 0.981 116 G CA -0.065 44.863 45.100 -0.288 0.000 0.670 116 G HN 0.642 nan 8.290 nan 0.000 0.528 117 E N 0.207 120.127 120.200 -0.466 0.000 2.115 117 E HA 0.592 4.926 4.350 -0.027 0.000 0.282 117 E C -0.533 175.852 176.600 -0.358 0.000 0.987 117 E CA -0.853 55.387 56.400 -0.266 0.000 0.797 117 E CB 0.440 30.094 29.700 -0.077 0.000 1.086 117 E HN 0.336 nan 8.360 nan 0.000 0.397 118 Y N 2.763 123.127 120.300 0.107 0.000 2.549 118 Y HA 0.421 4.954 4.550 -0.030 0.000 0.339 118 Y C 0.255 176.249 175.900 0.157 0.000 1.053 118 Y CA -1.032 57.147 58.100 0.131 0.000 1.105 118 Y CB 1.252 39.787 38.460 0.126 0.000 1.258 118 Y HN 0.394 nan 8.280 nan 0.000 0.478 119 I N 1.389 122.172 120.570 0.355 0.000 2.342 119 I HA 0.163 4.317 4.170 -0.027 0.000 0.291 119 I C 0.604 176.950 176.117 0.380 0.000 1.010 119 I CA 0.015 61.511 61.300 0.326 0.000 1.308 119 I CB 1.270 39.465 38.000 0.326 0.000 1.400 119 I HN 0.845 nan 8.210 nan 0.000 0.488 120 T N 1.392 116.109 114.554 0.271 0.000 2.985 120 T HA 0.243 4.577 4.350 -0.027 0.000 0.254 120 T C 0.294 175.009 174.700 0.025 0.000 1.021 120 T CA -0.249 61.942 62.100 0.151 0.000 0.957 120 T CB 0.311 69.207 68.868 0.047 0.000 1.047 120 T HN 0.564 nan 8.240 nan 0.000 0.511 121 K N 0.628 121.122 120.400 0.156 0.000 2.578 121 K HA 0.566 4.869 4.320 -0.027 0.000 0.269 121 K C -2.401 174.274 176.600 0.124 0.000 0.941 121 K CA -0.710 55.630 56.287 0.087 0.000 0.847 121 K CB 2.647 35.085 32.500 -0.103 0.000 1.397 121 K HN -0.019 nan 8.250 nan 0.000 0.422 122 V N 3.845 123.773 119.914 0.023 0.000 2.569 122 V HA 0.495 4.598 4.120 -0.027 0.000 0.301 122 V C -0.929 175.188 176.094 0.039 0.000 1.044 122 V CA -0.877 61.361 62.300 -0.103 0.000 0.874 122 V CB 1.185 32.682 31.823 -0.543 0.000 1.002 122 V HN 0.563 nan 8.190 nan 0.000 0.424 123 F N 3.354 123.328 119.950 0.039 0.000 2.375 123 F HA 0.749 5.246 4.527 -0.051 0.000 0.333 123 F C 0.309 176.127 175.800 0.030 0.000 1.104 123 F CA -1.180 56.828 58.000 0.013 0.000 1.149 123 F CB 1.693 40.711 39.000 0.029 0.000 1.190 123 F HN 0.201 nan 8.300 nan 0.000 0.533 124 V N 1.565 121.621 119.914 0.237 0.000 2.851 124 V HA 0.802 4.905 4.120 -0.027 0.000 0.307 124 V C -1.139 175.051 176.094 0.160 0.000 1.129 124 V CA -0.810 61.617 62.300 0.212 0.000 0.932 124 V CB 2.003 34.041 31.823 0.358 0.000 1.024 124 V HN 0.958 nan 8.190 nan 0.000 0.426 125 A N 5.193 128.039 122.820 0.044 0.000 2.371 125 A HA 0.948 5.252 4.320 -0.027 0.000 0.311 125 A C -1.528 176.001 177.584 -0.091 0.000 1.068 125 A CA -0.338 51.729 52.037 0.050 0.000 0.744 125 A CB 1.187 20.215 19.000 0.045 0.000 1.239 125 A HN 0.659 nan 8.150 nan 0.000 0.435 126 F N 0.716 120.730 119.950 0.106 0.000 2.561 126 F HA 0.514 5.176 4.527 0.225 0.000 0.313 126 F C 0.090 175.942 175.800 0.088 0.000 1.126 126 F CA -0.088 57.978 58.000 0.111 0.000 0.918 126 F CB 2.687 41.749 39.000 0.104 0.000 1.199 126 F HN 0.667 nan 8.300 nan 0.000 0.444 127 Q N 2.802 122.777 119.800 0.293 0.000 3.021 127 Q HA 0.643 4.967 4.340 -0.027 0.000 0.234 127 Q C 0.025 176.143 176.000 0.196 0.000 0.930 127 Q CA -0.363 55.564 55.803 0.206 0.000 0.714 127 Q CB 1.659 30.488 28.738 0.151 0.000 1.325 127 Q HN 0.941 nan 8.270 nan 0.000 0.473 128 A N 1.779 124.668 122.820 0.114 0.000 2.617 128 A HA -0.285 4.018 4.320 -0.027 0.000 0.236 128 A C -0.445 176.963 177.584 -0.294 0.000 0.551 128 A CA 1.886 53.862 52.037 -0.101 0.000 1.144 128 A CB -1.861 17.092 19.000 -0.079 0.000 1.384 128 A HN 0.654 nan 8.150 nan 0.000 0.694 129 F N -2.031 118.064 119.950 0.242 0.000 2.620 129 F HA 0.669 5.162 4.527 -0.058 0.000 0.320 129 F C 0.014 175.904 175.800 0.150 0.000 1.069 129 F CA -0.726 57.434 58.000 0.266 0.000 0.953 129 F CB 1.169 40.254 39.000 0.141 0.000 1.322 129 F HN 0.275 nan 8.300 nan 0.000 0.479 130 L N 2.736 124.007 121.223 0.080 0.000 2.559 130 L HA 0.173 4.497 4.340 -0.027 0.000 0.274 130 L C 1.111 177.867 176.870 -0.191 0.000 1.205 130 L CA 0.639 55.093 54.840 -0.643 0.000 0.907 130 L CB 0.197 41.921 42.059 -0.559 0.000 1.153 130 L HN 0.579 nan 8.230 nan 0.000 0.490 131 R N 3.108 123.500 120.500 -0.179 0.000 2.142 131 R HA 0.365 4.688 4.340 -0.027 0.000 0.204 131 R C 0.245 176.569 176.300 0.040 0.000 1.059 131 R CA 0.615 56.708 56.100 -0.011 0.000 1.055 131 R CB 0.593 30.914 30.300 0.036 0.000 0.976 131 R HN 0.813 nan 8.270 nan 0.000 0.483 132 G N 0.408 109.230 108.800 0.037 0.000 2.718 132 G HA2 0.535 4.479 3.960 -0.027 0.000 0.295 132 G HA3 0.535 4.479 3.960 -0.027 0.000 0.295 132 G C -1.690 173.304 174.900 0.157 0.000 1.421 132 G CA -0.529 44.675 45.100 0.174 0.000 0.902 132 G HN 0.015 nan 8.290 nan 0.000 0.501 133 M N 2.198 121.964 119.600 0.278 0.000 2.224 133 M HA 0.580 5.044 4.480 -0.027 0.000 0.281 133 M C -1.669 174.809 176.300 0.296 0.000 1.025 133 M CA -0.600 54.875 55.300 0.292 0.000 0.954 133 M CB 2.116 34.927 32.600 0.351 0.000 1.639 133 M HN 0.307 nan 8.290 nan 0.000 0.461 134 V N 6.159 126.158 119.914 0.142 0.000 2.417 134 V HA 0.560 4.664 4.120 -0.027 0.000 0.291 134 V C -0.372 175.649 176.094 -0.122 0.000 1.024 134 V CA -0.386 61.874 62.300 -0.068 0.000 0.861 134 V CB 1.864 33.530 31.823 -0.262 0.000 0.985 134 V HN 0.890 nan 8.190 nan 0.000 0.436 135 M N 5.607 125.113 119.600 -0.155 0.000 2.134 135 M HA 0.521 4.985 4.480 -0.027 0.000 0.310 135 M C -1.613 174.508 176.300 -0.299 0.000 0.966 135 M CA -0.373 54.895 55.300 -0.053 0.000 0.922 135 M CB 1.855 34.636 32.600 0.302 0.000 1.537 135 M HN 0.533 nan 8.290 nan 0.000 0.424 136 Y N 0.897 121.135 120.300 -0.105 0.000 2.342 136 Y HA 0.514 5.049 4.550 -0.024 0.000 0.334 136 Y C 1.075 176.930 175.900 -0.075 0.000 1.067 136 Y CA -0.467 57.545 58.100 -0.146 0.000 1.128 136 Y CB 1.599 39.938 38.460 -0.202 0.000 1.200 136 Y HN 0.655 nan 8.280 nan 0.000 0.464 137 T N -2.567 112.000 114.554 0.021 0.000 2.864 137 T HA 0.309 4.643 4.350 -0.027 0.000 0.276 137 T C 0.851 175.598 174.700 0.078 0.000 1.006 137 T CA -0.149 61.986 62.100 0.058 0.000 0.970 137 T CB 1.053 69.917 68.868 -0.007 0.000 1.420 137 T HN 0.559 nan 8.240 nan 0.000 0.601 138 S N -1.601 114.161 115.700 0.104 0.000 2.540 138 S HA 0.302 4.756 4.470 -0.027 0.000 0.218 138 S C 0.860 175.500 174.600 0.067 0.000 0.977 138 S CA -0.561 57.699 58.200 0.100 0.000 0.918 138 S CB -0.257 63.046 63.200 0.172 0.000 0.806 138 S HN 0.625 nan 8.310 nan 0.000 0.496 139 K N 1.638 122.060 120.400 0.037 0.000 2.681 139 K HA 0.145 4.449 4.320 -0.027 0.000 0.211 139 K C -0.769 175.829 176.600 -0.004 0.000 1.075 139 K CA -0.058 56.239 56.287 0.016 0.000 1.141 139 K CB 0.060 32.565 32.500 0.009 0.000 0.896 139 K HN 0.148 nan 8.250 nan 0.000 0.470 140 D N 1.708 122.110 120.400 0.004 0.000 2.751 140 D HA -0.201 4.423 4.640 -0.027 0.000 0.233 140 D C -0.191 176.093 176.300 -0.026 0.000 1.149 140 D CA 1.093 55.098 54.000 0.007 0.000 0.682 140 D CB -0.333 40.475 40.800 0.013 0.000 1.068 140 D HN 0.284 nan 8.370 nan 0.000 0.429 141 R N -0.073 120.359 120.500 -0.114 0.000 2.573 141 R HA 0.558 4.882 4.340 -0.027 0.000 0.272 141 R C 0.310 176.381 176.300 -0.382 0.000 1.009 141 R CA -0.597 55.329 56.100 -0.291 0.000 1.059 141 R CB 1.180 31.230 30.300 -0.417 0.000 1.112 141 R HN 0.217 nan 8.270 nan 0.000 0.517 142 Y N -1.498 118.457 120.300 -0.574 0.000 2.512 142 Y HA 0.629 5.157 4.550 -0.036 0.000 0.348 142 Y C -1.331 174.142 175.900 -0.711 0.000 0.990 142 Y CA -1.436 56.217 58.100 -0.744 0.000 1.033 142 Y CB 1.262 39.325 38.460 -0.662 0.000 1.259 142 Y HN 0.373 nan 8.280 nan 0.000 0.461 143 F N 3.800 123.669 119.950 -0.136 0.000 2.460 143 F HA 0.358 4.861 4.527 -0.040 0.000 0.341 143 F C -0.962 174.632 175.800 -0.345 0.000 1.130 143 F CA -0.955 56.865 58.000 -0.301 0.000 0.962 143 F CB 1.346 40.208 39.000 -0.230 0.000 1.171 143 F HN 0.635 nan 8.300 nan 0.000 0.436 144 Y N 5.097 125.175 120.300 -0.370 0.000 2.345 144 Y HA 0.556 5.062 4.550 -0.073 0.000 0.331 144 Y C -1.596 174.059 175.900 -0.409 0.000 0.959 144 Y CA -1.154 56.795 58.100 -0.253 0.000 1.204 144 Y CB 0.720 39.188 38.460 0.014 0.000 1.135 144 Y HN 0.463 nan 8.280 nan 0.000 0.477 145 F N 3.694 123.907 119.950 0.437 0.000 2.508 145 F HA 0.701 5.181 4.527 -0.079 0.000 0.325 145 F C 0.849 176.766 175.800 0.195 0.000 1.090 145 F CA 0.040 58.146 58.000 0.176 0.000 0.945 145 F CB 1.561 40.636 39.000 0.125 0.000 1.156 145 F HN 0.767 nan 8.300 nan 0.000 0.463 146 G N 2.331 111.268 108.800 0.228 0.000 2.552 146 G HA2 -0.205 3.738 3.960 -0.027 0.000 0.265 146 G HA3 -0.205 3.738 3.960 -0.027 0.000 0.265 146 G C -0.873 174.128 174.900 0.168 0.000 1.234 146 G CA 0.125 45.317 45.100 0.153 0.000 0.944 146 G HN 1.048 nan 8.290 nan 0.000 0.568 147 K N -1.071 119.466 120.400 0.228 0.000 2.501 147 K HA 0.628 4.932 4.320 -0.027 0.000 0.252 147 K C -0.397 176.356 176.600 0.255 0.000 0.934 147 K CA -1.160 55.326 56.287 0.332 0.000 0.797 147 K CB 1.597 34.205 32.500 0.180 0.000 1.270 147 K HN 0.471 nan 8.250 nan 0.000 0.431 148 L N 5.328 126.699 121.223 0.248 0.000 2.415 148 L HA 0.127 4.451 4.340 -0.027 0.000 0.269 148 L C -0.646 176.268 176.870 0.073 0.000 1.244 148 L CA 0.612 55.508 54.840 0.093 0.000 1.113 148 L CB -1.174 40.871 42.059 -0.023 0.000 1.352 148 L HN 0.871 nan 8.230 nan 0.000 0.433 149 D N 0.568 121.013 120.400 0.075 0.000 2.758 149 D HA 0.764 5.387 4.640 -0.027 0.000 0.279 149 D C 0.563 176.902 176.300 0.065 0.000 1.111 149 D CA 0.164 54.200 54.000 0.059 0.000 1.109 149 D CB 1.098 41.935 40.800 0.062 0.000 1.428 149 D HN 0.360 nan 8.370 nan 0.000 0.586 150 G N -0.527 108.312 108.800 0.064 0.000 2.514 150 G HA2 -0.188 3.755 3.960 -0.027 0.000 0.265 150 G HA3 -0.188 3.755 3.960 -0.027 0.000 0.265 150 G C -0.856 174.090 174.900 0.076 0.000 1.150 150 G CA 0.031 45.181 45.100 0.082 0.000 0.959 150 G HN 0.721 nan 8.290 nan 0.000 0.556 151 Q N 0.248 120.118 119.800 0.117 0.000 2.372 151 Q HA 0.602 4.926 4.340 -0.027 0.000 0.259 151 Q C -0.412 175.655 176.000 0.113 0.000 0.993 151 Q CA -0.481 55.384 55.803 0.103 0.000 0.854 151 Q CB 1.713 30.524 28.738 0.122 0.000 1.231 151 Q HN 0.454 nan 8.270 nan 0.000 0.462 152 I N 1.345 121.932 120.570 0.028 0.000 2.499 152 I HA 0.239 4.393 4.170 -0.027 0.000 0.296 152 I C 0.077 176.163 176.117 -0.052 0.000 0.992 152 I CA 0.207 61.490 61.300 -0.028 0.000 1.297 152 I CB 1.520 39.430 38.000 -0.150 0.000 1.410 152 I HN 0.442 nan 8.210 nan 0.000 0.507 153 S N 2.337 117.984 115.700 -0.088 0.000 2.541 153 S HA 0.505 4.959 4.470 -0.027 0.000 0.271 153 S C -1.015 173.459 174.600 -0.209 0.000 1.133 153 S CA -0.906 57.163 58.200 -0.217 0.000 0.876 153 S CB 1.797 64.739 63.200 -0.431 0.000 1.105 153 S HN 0.482 nan 8.310 nan 0.000 0.470 154 S N 1.838 117.449 115.700 -0.148 0.000 2.442 154 S HA 0.713 5.166 4.470 -0.027 0.000 0.297 154 S C -0.121 174.440 174.600 -0.066 0.000 1.131 154 S CA -0.676 57.591 58.200 0.111 0.000 1.092 154 S CB 1.202 64.615 63.200 0.355 0.000 0.998 154 S HN 0.912 nan 8.310 nan 0.000 0.478 155 A N 3.265 126.080 122.820 -0.007 0.000 2.292 155 A HA 0.821 5.124 4.320 -0.027 0.000 0.319 155 A C -0.817 176.830 177.584 0.105 0.000 1.206 155 A CA -0.655 51.430 52.037 0.080 0.000 0.835 155 A CB 0.215 19.333 19.000 0.197 0.000 1.164 155 A HN 0.880 nan 8.150 nan 0.000 0.505 156 Y N 0.051 120.297 120.300 -0.091 0.000 2.638 156 Y HA 0.766 5.299 4.550 -0.028 0.000 0.335 156 Y C -3.328 171.821 175.900 -1.253 0.000 1.155 156 Y CA -3.329 54.298 58.100 -0.788 0.000 1.046 156 Y CB 0.448 38.660 38.460 -0.413 0.000 1.303 156 Y HN 0.406 nan 8.280 nan 0.000 0.460 157 P HA 0.262 nan 4.420 nan 0.000 0.278 157 P C 0.167 177.337 177.300 -0.217 0.000 1.238 157 P CA -0.309 62.273 63.100 -0.864 0.000 0.794 157 P CB 1.393 32.748 31.700 -0.576 0.000 0.955 158 S N -0.006 115.642 115.700 -0.086 0.000 2.481 158 S HA -0.072 4.381 4.470 -0.027 0.000 0.231 158 S C 0.483 175.086 174.600 0.005 0.000 0.996 158 S CA 0.784 59.003 58.200 0.031 0.000 0.942 158 S CB -0.404 62.830 63.200 0.055 0.000 0.768 158 S HN 0.549 nan 8.310 nan 0.000 0.520 159 Q N 0.205 119.976 119.800 -0.049 0.000 2.359 159 Q HA 0.424 4.748 4.340 -0.027 0.000 0.274 159 Q C -1.164 174.794 176.000 -0.069 0.000 1.074 159 Q CA -0.462 55.326 55.803 -0.025 0.000 0.810 159 Q CB 2.104 30.865 28.738 0.039 0.000 1.342 159 Q HN 0.193 nan 8.270 nan 0.000 0.427 160 E N -0.312 119.882 120.200 -0.011 0.000 2.373 160 E HA 0.353 4.687 4.350 -0.027 0.000 0.263 160 E C 0.517 177.161 176.600 0.074 0.000 1.073 160 E CA 0.935 57.327 56.400 -0.014 0.000 0.894 160 E CB 0.651 30.342 29.700 -0.014 0.000 1.008 160 E HN 0.842 nan 8.360 nan 0.000 0.420 161 G N 1.927 110.753 108.800 0.044 0.000 2.195 161 G HA2 -0.269 3.674 3.960 -0.027 0.000 0.246 161 G HA3 -0.269 3.674 3.960 -0.027 0.000 0.246 161 G C 0.040 174.933 174.900 -0.013 0.000 0.984 161 G CA -0.050 45.124 45.100 0.123 0.000 0.633 161 G HN 0.477 nan 8.290 nan 0.000 0.525 162 Q N -0.017 119.649 119.800 -0.223 0.000 2.227 162 Q HA 0.659 4.983 4.340 -0.027 0.000 0.245 162 Q C 0.128 176.123 176.000 -0.007 0.000 0.926 162 Q CA -0.143 55.483 55.803 -0.294 0.000 0.895 162 Q CB 2.692 31.207 28.738 -0.372 0.000 1.230 162 Q HN 0.979 nan 8.270 nan 0.000 0.450 163 V N -0.992 119.013 119.914 0.151 0.000 3.049 163 V HA 0.445 4.548 4.120 -0.027 0.000 0.309 163 V C -0.844 175.526 176.094 0.460 0.000 1.148 163 V CA -1.353 61.142 62.300 0.326 0.000 0.990 163 V CB 1.615 33.541 31.823 0.173 0.000 1.039 163 V HN 0.690 nan 8.190 nan 0.000 0.430 164 L N 3.971 125.471 121.223 0.461 0.000 2.628 164 L HA 0.278 4.602 4.340 -0.027 0.000 0.274 164 L C 1.005 177.912 176.870 0.062 0.000 1.209 164 L CA 1.409 56.271 54.840 0.037 0.000 0.930 164 L CB 1.261 43.338 42.059 0.030 0.000 1.183 164 L HN 1.025 nan 8.230 nan 0.000 0.492 165 V N 2.250 122.145 119.914 -0.031 0.000 3.477 165 V HA 0.803 4.906 4.120 -0.027 0.000 0.297 165 V C 0.631 176.696 176.094 -0.050 0.000 1.433 165 V CA 0.526 62.824 62.300 -0.003 0.000 1.052 165 V CB -0.366 31.464 31.823 0.012 0.000 0.895 165 V HN 1.014 nan 8.190 nan 0.000 0.438 166 G N -0.084 108.670 108.800 -0.077 0.000 2.322 166 G HA2 0.590 4.533 3.960 -0.027 0.000 0.295 166 G HA3 0.590 4.533 3.960 -0.027 0.000 0.295 166 G C -1.891 172.953 174.900 -0.093 0.000 1.369 166 G CA -0.444 44.622 45.100 -0.057 0.000 0.821 166 G HN 0.276 nan 8.290 nan 0.000 0.536 167 I N -0.083 120.432 120.570 -0.091 0.000 2.827 167 I HA 0.660 4.813 4.170 -0.027 0.000 0.298 167 I C -0.856 175.129 176.117 -0.220 0.000 1.235 167 I CA -1.023 60.093 61.300 -0.306 0.000 1.021 167 I CB 2.668 40.538 38.000 -0.217 0.000 1.259 167 I HN 0.866 nan 8.210 nan 0.000 0.427 168 Y N 2.269 122.281 120.300 -0.480 0.000 2.750 168 Y HA 0.949 5.493 4.550 -0.009 0.000 0.335 168 Y C -0.174 175.048 175.900 -1.131 0.000 1.252 168 Y CA -0.529 57.087 58.100 -0.807 0.000 1.064 168 Y CB 1.078 39.191 38.460 -0.577 0.000 1.321 168 Y HN 0.905 nan 8.280 nan 0.000 0.451 169 G N 0.331 108.267 108.800 -1.441 0.000 2.334 169 G HA2 0.390 4.334 3.960 -0.027 0.000 0.249 169 G HA3 0.390 4.334 3.960 -0.027 0.000 0.249 169 G C -2.191 172.165 174.900 -0.906 0.000 1.327 169 G CA -0.892 43.595 45.100 -1.022 0.000 0.979 169 G HN 0.795 nan 8.290 nan 0.000 0.471 170 Q N -0.892 118.824 119.800 -0.141 0.000 2.423 170 Q HA 0.685 5.008 4.340 -0.027 0.000 0.278 170 Q C -1.530 174.797 176.000 0.545 0.000 1.097 170 Q CA -0.967 54.971 55.803 0.226 0.000 0.809 170 Q CB 2.979 31.779 28.738 0.104 0.000 1.391 170 Q HN 1.018 nan 8.270 nan 0.000 0.428 171 Y N -1.678 118.821 120.300 0.331 0.000 2.581 171 Y HA 0.576 5.106 4.550 -0.033 0.000 0.337 171 Y C -1.403 174.620 175.900 0.205 0.000 1.108 171 Y CA -0.865 57.398 58.100 0.271 0.000 1.033 171 Y CB 1.396 39.952 38.460 0.159 0.000 1.318 171 Y HN 0.572 nan 8.280 nan 0.000 0.459 172 Q N 1.725 121.642 119.800 0.196 0.000 2.814 172 Q HA 0.499 4.822 4.340 -0.027 0.000 0.283 172 Q C 0.742 176.875 176.000 0.220 0.000 1.071 172 Q CA -1.098 54.777 55.803 0.120 0.000 0.849 172 Q CB 2.228 31.104 28.738 0.230 0.000 1.437 172 Q HN 0.884 nan 8.270 nan 0.000 0.492 173 L N 0.399 121.706 121.223 0.140 0.000 2.043 173 L HA -0.227 4.097 4.340 -0.027 0.000 0.212 173 L C 1.811 178.692 176.870 0.018 0.000 1.075 173 L CA 1.083 55.978 54.840 0.092 0.000 0.752 173 L CB -0.400 41.693 42.059 0.056 0.000 0.891 173 L HN 0.564 nan 8.230 nan 0.000 0.432 174 L N -1.338 119.847 121.223 -0.063 0.000 2.179 174 L HA 0.161 4.485 4.340 -0.027 0.000 0.208 174 L C 1.062 177.641 176.870 -0.486 0.000 1.096 174 L CA 1.201 55.818 54.840 -0.372 0.000 0.779 174 L CB -0.895 40.739 42.059 -0.708 0.000 0.922 174 L HN 0.341 nan 8.230 nan 0.000 0.443 175 G N -1.957 106.695 108.800 -0.247 0.000 2.335 175 G HA2 0.242 4.185 3.960 -0.027 0.000 0.291 175 G HA3 0.242 4.185 3.960 -0.027 0.000 0.291 175 G C -1.223 173.905 174.900 0.381 0.000 1.261 175 G CA -0.819 44.274 45.100 -0.012 0.000 0.871 175 G HN -0.123 nan 8.290 nan 0.000 0.491 176 I N 1.259 122.035 120.570 0.343 0.000 2.529 176 I HA 0.207 4.360 4.170 -0.027 0.000 0.284 176 I C 1.135 177.618 176.117 0.610 0.000 1.082 176 I CA -0.337 61.232 61.300 0.449 0.000 1.406 176 I CB 1.371 39.563 38.000 0.319 0.000 1.405 176 I HN 0.350 nan 8.210 nan 0.000 0.548 177 K N 3.387 124.092 120.400 0.509 0.000 2.365 177 K HA 0.193 4.497 4.320 -0.027 0.000 0.195 177 K C 0.109 176.829 176.600 0.200 0.000 1.079 177 K CA 0.439 56.911 56.287 0.310 0.000 0.979 177 K CB 0.519 33.092 32.500 0.123 0.000 0.929 177 K HN 0.771 nan 8.250 nan 0.000 0.523 178 S N -0.425 115.420 115.700 0.241 0.000 2.565 178 S HA 0.645 5.098 4.470 -0.027 0.000 0.269 178 S C -0.915 173.792 174.600 0.179 0.000 1.153 178 S CA -0.922 57.288 58.200 0.017 0.000 0.835 178 S CB 1.998 65.130 63.200 -0.113 0.000 1.122 178 S HN 0.090 nan 8.310 nan 0.000 0.462 179 I N 0.149 120.792 120.570 0.122 0.000 2.827 179 I HA 0.753 4.907 4.170 -0.027 0.000 0.298 179 I C -0.498 175.426 176.117 -0.321 0.000 1.235 179 I CA -0.293 60.955 61.300 -0.087 0.000 1.021 179 I CB 2.123 40.181 38.000 0.097 0.000 1.259 179 I HN 1.108 nan 8.210 nan 0.000 0.427 180 G N 4.738 112.942 108.800 -0.994 0.000 2.660 180 G HA2 0.727 4.670 3.960 -0.027 0.000 0.294 180 G HA3 0.727 4.670 3.960 -0.027 0.000 0.294 180 G C -2.008 171.876 174.900 -1.694 0.000 1.369 180 G CA -0.429 43.951 45.100 -1.200 0.000 0.912 180 G HN 0.360 nan 8.290 nan 0.000 0.479 181 F N -0.518 119.100 119.950 -0.553 0.000 2.563 181 F HA 0.542 5.026 4.527 -0.072 0.000 0.316 181 F C 0.234 175.799 175.800 -0.393 0.000 1.076 181 F CA -0.753 56.966 58.000 -0.469 0.000 0.921 181 F CB 2.913 41.640 39.000 -0.454 0.000 1.209 181 F HN 0.292 nan 8.300 nan 0.000 0.462 182 E N 1.867 121.870 120.200 -0.328 0.000 2.129 182 E HA 0.298 4.632 4.350 -0.027 0.000 0.268 182 E C -1.715 174.638 176.600 -0.412 0.000 0.900 182 E CA -0.594 55.679 56.400 -0.211 0.000 0.755 182 E CB 1.213 30.901 29.700 -0.021 0.000 1.117 182 E HN 0.467 nan 8.360 nan 0.000 0.410 183 W N 2.852 124.234 121.300 0.137 0.000 2.627 183 W HA 0.536 5.177 4.660 -0.032 0.000 0.339 183 W C 0.426 176.957 176.519 0.020 0.000 1.058 183 W CA -0.533 56.851 57.345 0.064 0.000 1.223 183 W CB 1.251 30.730 29.460 0.032 0.000 1.389 183 W HN 0.328 nan 8.180 nan 0.000 0.541 184 N N -0.049 118.770 118.700 0.198 0.000 3.348 184 N HA 0.191 4.915 4.740 -0.027 0.000 0.233 184 N C -1.822 173.672 175.510 -0.028 0.000 1.440 184 N CA -1.097 52.001 53.050 0.079 0.000 0.887 184 N CB 0.987 39.586 38.487 0.186 0.000 1.410 184 N HN 0.362 nan 8.380 nan 0.000 0.502 185 Y N 1.305 121.668 120.300 0.106 0.000 2.336 185 Y HA 0.193 4.728 4.550 -0.024 0.000 0.331 185 Y C -0.993 174.919 175.900 0.020 0.000 1.211 185 Y CA -0.711 57.410 58.100 0.034 0.000 1.346 185 Y CB 0.129 38.601 38.460 0.020 0.000 1.271 185 Y HN 0.499 nan 8.280 nan 0.000 0.538 186 P HA -0.295 nan 4.420 nan 0.000 0.224 186 P C -0.125 177.247 177.300 0.120 0.000 1.153 186 P CA 1.809 64.921 63.100 0.020 0.000 0.947 186 P CB 0.070 31.692 31.700 -0.130 0.000 0.790 193 E N 3.178 123.367 120.200 -0.020 0.000 2.197 193 E HA 0.626 4.960 4.350 -0.027 0.000 0.281 193 E C -1.947 174.646 176.600 -0.011 0.000 0.995 193 E CA -1.488 54.903 56.400 -0.014 0.000 0.808 193 E CB 0.903 30.596 29.700 -0.013 0.000 1.093 193 E HN 0.396 nan 8.360 nan 0.000 0.394 194 P HA 0.345 nan 4.420 nan 0.000 0.276 194 P C -2.413 174.884 177.300 -0.005 0.000 1.261 194 P CA -1.004 62.092 63.100 -0.007 0.000 0.800 194 P CB -0.353 31.344 31.700 -0.005 0.000 1.066 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 195 P CB 0.000 31.698 31.700 -0.003 0.000 0.726