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 1vi8_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILEGG SHHHHH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.509 174.600 -0.151 0.000 1.055 0 S CA 0.000 58.145 58.200 -0.093 0.000 1.107 0 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 1 L N 3.402 124.547 121.223 -0.129 0.000 2.485 1 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 1 L C 0.777 177.511 176.870 -0.227 0.000 1.124 1 L CA 0.296 55.033 54.840 -0.172 0.000 0.888 1 L CB -0.402 41.622 42.059 -0.059 0.000 1.217 1 L HN 0.742 nan 8.230 nan 0.000 0.464 2 I N 0.955 121.257 120.570 -0.446 0.000 3.265 2 I HA 0.166 4.336 4.170 -0.000 0.000 0.282 2 I C 0.315 176.330 176.117 -0.170 0.000 1.207 2 I CA -0.485 60.596 61.300 -0.364 0.000 1.449 2 I CB -0.321 37.384 38.000 -0.491 0.000 1.121 2 I HN 0.432 nan 8.210 nan 0.000 0.442 3 W N 3.088 124.396 121.300 0.013 0.000 2.223 3 W HA 0.169 4.829 4.660 -0.000 0.000 0.334 3 W C 1.203 177.696 176.519 -0.044 0.000 1.334 3 W CA -0.757 56.577 57.345 -0.020 0.000 1.246 3 W CB 0.541 29.977 29.460 -0.040 0.000 1.184 3 W HN -0.064 nan 8.180 nan 0.000 0.563 4 K N 1.529 122.045 120.400 0.193 0.000 2.370 4 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 4 K C 0.534 177.137 176.600 0.005 0.000 1.070 4 K CA 0.221 56.546 56.287 0.064 0.000 0.998 4 K CB 0.443 32.958 32.500 0.024 0.000 0.911 4 K HN 0.375 nan 8.250 nan 0.000 0.533 5 R N 0.974 121.448 120.500 -0.043 0.000 2.668 5 R HA 0.282 4.622 4.340 -0.000 0.000 0.279 5 R C -0.700 175.539 176.300 -0.102 0.000 0.976 5 R CA -0.778 55.248 56.100 -0.122 0.000 0.978 5 R CB 1.248 31.381 30.300 -0.279 0.000 1.133 5 R HN -0.288 nan 8.270 nan 0.000 0.484 6 K N 2.146 122.490 120.400 -0.094 0.000 2.339 6 K HA 0.387 4.707 4.320 -0.000 0.000 0.264 6 K C -1.432 175.096 176.600 -0.119 0.000 0.986 6 K CA -0.501 55.733 56.287 -0.088 0.000 0.866 6 K CB 0.784 33.258 32.500 -0.044 0.000 1.103 6 K HN 0.391 nan 8.250 nan 0.000 0.441 7 I N 2.723 123.191 120.570 -0.170 0.000 2.730 7 I HA 0.433 4.603 4.170 -0.000 0.000 0.298 7 I C -0.508 175.514 176.117 -0.159 0.000 1.089 7 I CA -0.187 61.014 61.300 -0.165 0.000 1.041 7 I CB 2.156 40.027 38.000 -0.215 0.000 1.235 7 I HN 0.792 nan 8.210 nan 0.000 0.423 8 T N 4.062 118.545 114.554 -0.117 0.000 2.874 8 T HA 0.370 4.720 4.350 -0.000 0.000 0.281 8 T C 1.340 175.973 174.700 -0.111 0.000 0.994 8 T CA -0.542 61.501 62.100 -0.096 0.000 1.015 8 T CB 0.807 69.639 68.868 -0.060 0.000 1.028 8 T HN 0.560 nan 8.240 nan 0.000 0.523 9 L N 0.376 121.550 121.223 -0.081 0.000 2.046 9 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 9 L C 3.096 179.944 176.870 -0.037 0.000 1.077 9 L CA 1.854 56.660 54.840 -0.058 0.000 0.747 9 L CB -0.596 41.459 42.059 -0.007 0.000 0.896 9 L HN 0.949 nan 8.230 nan 0.000 0.432 10 E N 0.875 121.058 120.200 -0.028 0.000 2.049 10 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 10 E C 2.093 178.675 176.600 -0.030 0.000 1.007 10 E CA 1.727 58.116 56.400 -0.017 0.000 0.809 10 E CB -0.057 29.633 29.700 -0.017 0.000 0.749 10 E HN 0.451 nan 8.360 nan 0.000 0.450 11 A N 0.948 123.736 122.820 -0.052 0.000 1.969 11 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 11 A C 2.147 179.677 177.584 -0.090 0.000 1.169 11 A CA 1.079 53.080 52.037 -0.060 0.000 0.635 11 A CB -0.517 18.445 19.000 -0.063 0.000 0.810 11 A HN 0.377 nan 8.150 nan 0.000 0.445 12 L N 0.614 121.752 121.223 -0.143 0.000 2.017 12 L HA -0.129 4.210 4.340 -0.000 0.000 0.208 12 L C 1.805 178.582 176.870 -0.155 0.000 1.073 12 L CA 1.969 56.650 54.840 -0.265 0.000 0.745 12 L CB -0.949 40.854 42.059 -0.427 0.000 0.894 12 L HN 0.351 nan 8.230 nan 0.000 0.432 13 N N -0.325 118.372 118.700 -0.005 0.000 2.309 13 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 13 N C 1.729 177.273 175.510 0.057 0.000 1.018 13 N CA 1.161 54.280 53.050 0.116 0.000 0.876 13 N CB -0.112 38.446 38.487 0.119 0.000 0.972 13 N HN 0.455 nan 8.380 nan 0.000 0.434 14 A N 1.034 123.861 122.820 0.010 0.000 2.015 14 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 14 A C 2.238 179.825 177.584 0.004 0.000 1.163 14 A CA 0.808 52.848 52.037 0.004 0.000 0.646 14 A CB -0.400 18.594 19.000 -0.010 0.000 0.806 14 A HN 0.192 nan 8.150 nan 0.000 0.448 15 M N -0.663 118.930 119.600 -0.010 0.000 2.202 15 M HA -0.135 4.344 4.480 -0.000 0.000 0.262 15 M C 2.049 178.361 176.300 0.019 0.000 1.063 15 M CA 1.409 56.697 55.300 -0.019 0.000 1.097 15 M CB -0.343 32.220 32.600 -0.062 0.000 1.382 15 M HN 0.506 nan 8.290 nan 0.000 0.413 16 G N -0.136 108.700 108.800 0.059 0.000 2.813 16 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 16 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 16 G C 0.074 175.024 174.900 0.083 0.000 1.150 16 G CA -0.206 44.944 45.100 0.084 0.000 0.785 16 G HN 0.438 nan 8.290 nan 0.000 0.535 17 E N -0.016 120.219 120.200 0.058 0.000 2.415 17 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 17 E C 1.260 177.918 176.600 0.098 0.000 0.995 17 E CA 0.435 56.869 56.400 0.057 0.000 0.915 17 E CB 0.622 30.338 29.700 0.027 0.000 0.951 17 E HN 0.198 nan 8.360 nan 0.000 0.449 18 G N 3.090 111.995 108.800 0.175 0.000 2.199 18 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 18 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 18 G C 0.047 175.085 174.900 0.231 0.000 0.982 18 G CA 0.571 45.815 45.100 0.241 0.000 0.632 18 G HN 0.701 nan 8.290 nan 0.000 0.529 19 N N -2.031 116.804 118.700 0.225 0.000 3.038 19 N HA 0.669 5.409 4.740 -0.000 0.000 0.307 19 N C 1.179 176.787 175.510 0.162 0.000 1.441 19 N CA -0.237 52.874 53.050 0.101 0.000 0.772 19 N CB 0.187 38.697 38.487 0.038 0.000 1.651 19 N HN 0.017 nan 8.380 nan 0.000 0.593 20 M N -0.038 119.584 119.600 0.037 0.000 2.089 20 M HA -0.207 4.273 4.480 -0.000 0.000 0.257 20 M C 0.931 177.301 176.300 0.116 0.000 1.071 20 M CA 1.906 57.238 55.300 0.055 0.000 1.096 20 M CB -0.300 32.299 32.600 -0.003 0.000 1.330 20 M HN 0.450 nan 8.290 nan 0.000 0.403 21 V N 0.229 120.199 119.914 0.092 0.000 2.287 21 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 21 V C 2.531 178.679 176.094 0.091 0.000 1.053 21 V CA 2.220 64.566 62.300 0.077 0.000 1.027 21 V CB -1.594 30.285 31.823 0.093 0.000 0.646 21 V HN 0.765 nan 8.190 nan 0.000 0.447 22 G N -1.389 107.492 108.800 0.135 0.000 2.408 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 22 G C 1.409 176.332 174.900 0.038 0.000 1.150 22 G CA 0.505 45.655 45.100 0.084 0.000 0.776 22 G HN 0.467 nan 8.290 nan 0.000 0.542 23 F N 0.412 120.356 119.950 -0.010 0.000 2.407 23 F HA 0.231 4.758 4.527 -0.000 0.000 0.299 23 F C 2.092 177.882 175.800 -0.018 0.000 1.097 23 F CA 0.599 58.592 58.000 -0.013 0.000 1.422 23 F CB 0.143 39.135 39.000 -0.014 0.000 1.067 23 F HN 0.025 nan 8.300 nan 0.000 0.539 24 L N -0.722 120.573 121.223 0.119 0.000 2.700 24 L HA 0.140 4.480 4.340 -0.000 0.000 0.234 24 L C -0.206 176.666 176.870 0.004 0.000 1.156 24 L CA -0.057 54.813 54.840 0.050 0.000 0.946 24 L CB -0.372 41.707 42.059 0.034 0.000 1.216 24 L HN -0.048 nan 8.230 nan 0.000 0.493 25 D N 1.194 121.587 120.400 -0.012 0.000 2.723 25 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 25 D C 0.000 176.275 176.300 -0.042 0.000 1.138 25 D CA 0.908 54.888 54.000 -0.032 0.000 0.676 25 D CB -1.065 39.714 40.800 -0.035 0.000 1.069 25 D HN 0.269 nan 8.370 nan 0.000 0.430 26 I N 0.947 121.486 120.570 -0.052 0.000 2.396 26 I HA 0.081 4.251 4.170 -0.000 0.000 0.289 26 I C 0.738 176.765 176.117 -0.150 0.000 1.056 26 I CA -0.083 61.144 61.300 -0.122 0.000 1.365 26 I CB 0.534 38.446 38.000 -0.147 0.000 1.407 26 I HN -0.260 nan 8.210 nan 0.000 0.509 27 R N 6.621 127.017 120.500 -0.174 0.000 2.393 27 R HA 0.406 4.746 4.340 -0.000 0.000 0.315 27 R C -1.073 175.119 176.300 -0.179 0.000 0.952 27 R CA -0.909 55.126 56.100 -0.108 0.000 0.842 27 R CB 1.092 31.374 30.300 -0.029 0.000 1.163 27 R HN 0.308 nan 8.270 nan 0.000 0.450 28 F N 1.516 121.464 119.950 -0.004 0.000 2.467 28 F HA 0.144 4.671 4.527 -0.000 0.000 0.362 28 F C 1.570 177.377 175.800 0.011 0.000 1.090 28 F CA 0.360 58.357 58.000 -0.004 0.000 1.202 28 F CB 0.976 39.954 39.000 -0.037 0.000 1.113 28 F HN 0.467 nan 8.300 nan 0.000 0.541 29 E N 0.862 121.163 120.200 0.168 0.000 2.601 29 E HA 0.040 4.390 4.350 -0.000 0.000 0.219 29 E C -0.379 176.350 176.600 0.215 0.000 0.964 29 E CA 0.061 56.548 56.400 0.146 0.000 1.050 29 E CB 0.723 30.481 29.700 0.097 0.000 1.068 29 E HN 0.466 nan 8.360 nan 0.000 0.496 30 H N 0.130 119.266 119.070 0.109 0.000 3.155 30 H HA 0.287 4.843 4.556 -0.000 0.000 0.328 30 H C -1.692 173.707 175.328 0.117 0.000 1.059 30 H CA -0.421 55.685 56.048 0.096 0.000 1.378 30 H CB 0.884 30.697 29.762 0.085 0.000 1.998 30 H HN -0.047 nan 8.280 nan 0.000 0.480 31 I N 4.681 124.940 120.570 -0.517 0.000 2.382 31 I HA 0.354 4.524 4.170 -0.000 0.000 0.285 31 I C 0.934 176.844 176.117 -0.346 0.000 1.007 31 I CA -0.528 60.604 61.300 -0.280 0.000 1.142 31 I CB 1.592 39.440 38.000 -0.252 0.000 1.289 31 I HN 0.543 nan 8.210 nan 0.000 0.453 32 G N 3.136 111.957 108.800 0.036 0.000 2.568 32 G HA2 0.163 4.123 3.960 -0.000 0.000 0.293 32 G HA3 0.163 4.123 3.960 -0.000 0.000 0.293 32 G C 0.231 175.320 174.900 0.316 0.000 1.347 32 G CA -0.173 45.045 45.100 0.198 0.000 1.039 32 G HN 0.502 nan 8.290 nan 0.000 0.523 33 D N -0.335 120.153 120.400 0.146 0.000 2.144 33 D HA -0.040 4.600 4.640 -0.000 0.000 0.199 33 D C 0.994 177.097 176.300 -0.328 0.000 0.984 33 D CA 1.679 55.668 54.000 -0.018 0.000 0.834 33 D CB 0.217 40.998 40.800 -0.030 0.000 0.955 33 D HN 0.491 nan 8.370 nan 0.000 0.465 34 D N -1.808 118.473 120.400 -0.198 0.000 2.785 34 D HA 0.124 4.764 4.640 -0.000 0.000 0.324 34 D C -0.552 175.725 176.300 -0.038 0.000 1.523 34 D CA -0.346 53.449 54.000 -0.342 0.000 0.789 34 D CB -0.026 40.639 40.800 -0.226 0.000 1.171 34 D HN -0.202 nan 8.370 nan 0.000 0.447 35 T N 0.199 114.883 114.554 0.216 0.000 2.894 35 T HA 0.595 4.945 4.350 -0.000 0.000 0.309 35 T C -1.752 173.271 174.700 0.537 0.000 1.208 35 T CA -0.670 61.650 62.100 0.366 0.000 1.016 35 T CB 2.233 71.272 68.868 0.285 0.000 1.192 35 T HN 0.095 nan 8.240 nan 0.000 0.491 36 L N 1.928 123.415 121.223 0.439 0.000 2.431 36 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 36 L C -1.271 175.771 176.870 0.287 0.000 0.978 36 L CA -0.279 54.760 54.840 0.332 0.000 0.822 36 L CB 1.938 44.132 42.059 0.224 0.000 1.310 36 L HN 0.705 nan 8.230 nan 0.000 0.409 37 E N 3.264 123.634 120.200 0.283 0.000 2.293 37 E HA 0.864 5.214 4.350 -0.000 0.000 0.270 37 E C -1.418 175.257 176.600 0.124 0.000 0.879 37 E CA -1.020 55.505 56.400 0.209 0.000 0.756 37 E CB 2.257 32.087 29.700 0.215 0.000 1.208 37 E HN 0.760 nan 8.360 nan 0.000 0.428 38 A N 1.750 124.555 122.820 -0.026 0.000 2.515 38 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 38 A C -0.741 176.759 177.584 -0.140 0.000 1.059 38 A CA -0.597 51.294 52.037 -0.243 0.000 0.698 38 A CB 2.010 20.578 19.000 -0.719 0.000 1.289 38 A HN 0.443 nan 8.150 nan 0.000 0.404 39 T N 1.660 116.132 114.554 -0.137 0.000 2.940 39 T HA 0.733 5.083 4.350 -0.000 0.000 0.288 39 T C -0.461 174.187 174.700 -0.086 0.000 1.033 39 T CA -0.298 61.760 62.100 -0.070 0.000 1.033 39 T CB 1.224 70.074 68.868 -0.031 0.000 1.079 39 T HN 0.728 nan 8.240 nan 0.000 0.496 40 M N 3.456 123.028 119.600 -0.047 0.000 2.322 40 M HA 0.421 4.901 4.480 -0.000 0.000 0.286 40 M C -2.798 173.493 176.300 -0.015 0.000 1.111 40 M CA -2.163 53.113 55.300 -0.039 0.000 0.941 40 M CB 2.624 35.201 32.600 -0.039 0.000 1.671 40 M HN 0.271 nan 8.290 nan 0.000 0.470 41 P HA 0.148 nan 4.420 nan 0.000 0.275 41 P C -1.000 176.303 177.300 0.005 0.000 1.228 41 P CA -0.322 62.777 63.100 -0.002 0.000 0.786 41 P CB 1.057 32.754 31.700 -0.005 0.000 0.927 42 V N 3.628 123.549 119.914 0.011 0.000 2.247 42 V HA 0.190 4.309 4.120 -0.000 0.000 0.262 42 V C 0.345 176.450 176.094 0.018 0.000 1.096 42 V CA 0.136 62.446 62.300 0.017 0.000 0.895 42 V CB -0.339 31.495 31.823 0.019 0.000 1.141 42 V HN 0.717 nan 8.190 nan 0.000 0.478 43 D N 1.964 122.376 120.400 0.019 0.000 2.904 43 D HA 0.236 4.875 4.640 -0.000 0.000 0.290 43 D C 1.428 177.743 176.300 0.025 0.000 1.180 43 D CA 0.153 54.164 54.000 0.018 0.000 1.065 43 D CB 0.680 41.487 40.800 0.011 0.000 1.386 43 D HN 0.152 nan 8.370 nan 0.000 0.599 44 S N -0.894 114.819 115.700 0.021 0.000 2.440 44 S HA -0.211 4.259 4.470 -0.000 0.000 0.238 44 S C 1.471 176.090 174.600 0.032 0.000 1.010 44 S CA 0.895 59.110 58.200 0.025 0.000 0.972 44 S CB -0.518 62.692 63.200 0.018 0.000 0.774 44 S HN 0.465 nan 8.310 nan 0.000 0.501 45 R N 0.730 121.248 120.500 0.030 0.000 2.240 45 R HA 0.084 4.424 4.340 -0.000 0.000 0.203 45 R C 1.585 177.902 176.300 0.029 0.000 1.011 45 R CA 1.331 57.452 56.100 0.034 0.000 1.007 45 R CB -0.138 30.185 30.300 0.038 0.000 0.911 45 R HN 0.758 nan 8.270 nan 0.000 0.468 46 T N -3.016 111.558 114.554 0.035 0.000 3.111 46 T HA 0.288 4.638 4.350 -0.000 0.000 0.284 46 T C 0.276 175.028 174.700 0.086 0.000 0.983 46 T CA -0.520 61.603 62.100 0.039 0.000 0.900 46 T CB 0.437 69.320 68.868 0.025 0.000 1.132 46 T HN -0.131 nan 8.240 nan 0.000 0.531 47 K N 1.742 122.197 120.400 0.090 0.000 2.123 47 K HA 0.545 4.865 4.320 -0.000 0.000 0.248 47 K C -0.154 176.535 176.600 0.148 0.000 0.969 47 K CA -0.867 55.483 56.287 0.104 0.000 0.882 47 K CB 1.273 33.812 32.500 0.065 0.000 1.080 47 K HN 0.259 nan 8.250 nan 0.000 0.441 48 Q N 0.627 120.496 119.800 0.114 0.000 2.237 48 Q HA 0.242 4.582 4.340 -0.000 0.000 0.219 48 Q C -2.162 173.902 176.000 0.106 0.000 0.999 48 Q CA -1.522 54.336 55.803 0.091 0.000 0.959 48 Q CB -0.432 28.247 28.738 -0.097 0.000 1.173 48 Q HN 0.182 nan 8.270 nan 0.000 0.527 49 P HA -0.151 nan 4.420 nan 0.000 0.219 49 P C -0.317 176.860 177.300 -0.206 0.000 1.144 49 P CA 1.269 64.317 63.100 -0.086 0.000 0.806 49 P CB 0.046 31.629 31.700 -0.196 0.000 0.771 50 F N -1.928 118.003 119.950 -0.033 0.000 2.692 50 F HA 0.367 4.894 4.527 -0.000 0.000 0.303 50 F C 1.793 177.580 175.800 -0.022 0.000 1.114 50 F CA 0.432 58.415 58.000 -0.028 0.000 1.361 50 F CB -0.829 38.148 39.000 -0.038 0.000 1.063 50 F HN -0.044 nan 8.300 nan 0.000 0.550 51 G N 0.507 109.370 108.800 0.105 0.000 2.148 51 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 51 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 51 G C 0.050 174.988 174.900 0.064 0.000 0.981 51 G CA 0.092 45.232 45.100 0.066 0.000 0.670 51 G HN 0.328 nan 8.290 nan 0.000 0.528 52 L N -0.544 120.724 121.223 0.074 0.000 2.303 52 L HA 0.709 5.049 4.340 -0.000 0.000 0.266 52 L C 0.758 177.645 176.870 0.028 0.000 1.011 52 L CA -1.549 53.313 54.840 0.037 0.000 0.818 52 L CB 1.414 43.480 42.059 0.012 0.000 1.326 52 L HN 0.105 nan 8.230 nan 0.000 0.435 53 L N 1.813 123.043 121.223 0.013 0.000 2.628 53 L HA -0.002 4.337 4.340 -0.000 0.000 0.274 53 L C 0.235 177.113 176.870 0.013 0.000 1.209 53 L CA 0.511 55.363 54.840 0.021 0.000 0.930 53 L CB -0.315 41.747 42.059 0.005 0.000 1.183 53 L HN 0.393 nan 8.230 nan 0.000 0.492 54 H N 4.422 123.465 119.070 -0.045 0.000 2.899 54 H HA 0.124 4.680 4.556 -0.000 0.000 0.303 54 H C 1.210 176.466 175.328 -0.121 0.000 1.042 54 H CA 0.608 56.618 56.048 -0.062 0.000 1.479 54 H CB 1.287 31.038 29.762 -0.020 0.000 1.493 54 H HN 0.878 nan 8.280 nan 0.000 0.534 55 G N 3.709 112.491 108.800 -0.030 0.000 2.475 55 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 55 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 55 G C 1.686 176.682 174.900 0.161 0.000 1.125 55 G CA 0.652 45.586 45.100 -0.277 0.000 0.755 55 G HN 0.711 nan 8.290 nan 0.000 0.565 56 G N 1.005 110.048 108.800 0.405 0.000 2.422 56 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 56 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 56 G C 2.036 176.927 174.900 -0.015 0.000 1.146 56 G CA 1.441 46.597 45.100 0.094 0.000 0.769 56 G HN 0.645 nan 8.290 nan 0.000 0.547 57 A N 0.848 123.640 122.820 -0.048 0.000 1.902 57 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 57 A C 2.702 180.296 177.584 0.017 0.000 1.181 57 A CA 2.278 54.295 52.037 -0.033 0.000 0.623 57 A CB -0.714 18.280 19.000 -0.010 0.000 0.818 57 A HN 0.306 nan 8.150 nan 0.000 0.443 58 S N -0.505 115.229 115.700 0.058 0.000 2.370 58 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 58 S C 1.839 176.487 174.600 0.079 0.000 1.033 58 S CA 1.525 59.770 58.200 0.076 0.000 1.011 58 S CB -0.430 62.850 63.200 0.135 0.000 0.852 58 S HN 0.359 nan 8.310 nan 0.000 0.457 59 V N 1.146 121.122 119.914 0.103 0.000 2.515 59 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 59 V C 2.222 178.338 176.094 0.038 0.000 1.058 59 V CA 1.053 63.398 62.300 0.075 0.000 1.064 59 V CB -0.619 31.256 31.823 0.088 0.000 0.675 59 V HN 0.320 nan 8.190 nan 0.000 0.461 60 V N -0.187 119.738 119.914 0.018 0.000 2.295 60 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 60 V C 2.383 178.475 176.094 -0.003 0.000 1.049 60 V CA 2.089 64.389 62.300 -0.000 0.000 1.024 60 V CB -0.504 31.307 31.823 -0.021 0.000 0.648 60 V HN 0.512 nan 8.190 nan 0.000 0.447 61 L N 0.820 122.038 121.223 -0.009 0.000 2.012 61 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 61 L C 2.456 179.316 176.870 -0.016 0.000 1.073 61 L CA 2.505 57.326 54.840 -0.032 0.000 0.748 61 L CB -1.084 40.957 42.059 -0.030 0.000 0.891 61 L HN 0.234 nan 8.230 nan 0.000 0.431 62 A N -0.851 121.976 122.820 0.012 0.000 1.865 62 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 62 A C 2.347 179.952 177.584 0.034 0.000 1.191 62 A CA 1.917 53.972 52.037 0.031 0.000 0.623 62 A CB -0.866 18.159 19.000 0.043 0.000 0.826 62 A HN 0.603 nan 8.150 nan 0.000 0.444 63 E N -0.275 119.945 120.200 0.033 0.000 2.153 63 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 63 E C 2.137 178.753 176.600 0.026 0.000 0.988 63 E CA 1.177 57.598 56.400 0.034 0.000 0.811 63 E CB -0.057 29.663 29.700 0.034 0.000 0.746 63 E HN 0.578 nan 8.360 nan 0.000 0.466 64 S N 0.248 115.964 115.700 0.027 0.000 2.368 64 S HA -0.126 4.343 4.470 -0.000 0.000 0.225 64 S C 1.891 176.566 174.600 0.125 0.000 1.030 64 S CA 1.043 59.279 58.200 0.059 0.000 0.999 64 S CB -0.141 63.076 63.200 0.027 0.000 0.844 64 S HN 0.294 nan 8.310 nan 0.000 0.459 65 I N 1.260 121.877 120.570 0.079 0.000 2.233 65 I HA -0.066 4.104 4.170 -0.000 0.000 0.243 65 I C 2.770 178.873 176.117 -0.024 0.000 1.093 65 I CA 1.106 62.494 61.300 0.148 0.000 1.380 65 I CB -0.965 37.083 38.000 0.080 0.000 1.067 65 I HN 0.357 nan 8.210 nan 0.000 0.413 66 G N 0.229 108.975 108.800 -0.089 0.000 2.442 66 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 66 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 66 G C 1.764 176.440 174.900 -0.374 0.000 1.141 66 G CA 1.056 45.977 45.100 -0.298 0.000 0.763 66 G HN 0.343 nan 8.290 nan 0.000 0.554 67 S N 0.001 115.622 115.700 -0.132 0.000 2.356 67 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 67 S C 2.704 177.253 174.600 -0.086 0.000 1.032 67 S CA 1.778 59.936 58.200 -0.070 0.000 1.005 67 S CB -0.465 62.726 63.200 -0.014 0.000 0.867 67 S HN 0.539 nan 8.310 nan 0.000 0.449 68 V N 0.536 120.391 119.914 -0.098 0.000 2.453 68 V HA 0.037 4.157 4.120 -0.000 0.000 0.247 68 V C 2.319 178.301 176.094 -0.187 0.000 1.048 68 V CA 1.388 63.624 62.300 -0.107 0.000 1.049 68 V CB -1.475 30.208 31.823 -0.233 0.000 0.672 68 V HN 0.397 nan 8.190 nan 0.000 0.457 69 A N 1.528 124.130 122.820 -0.364 0.000 1.908 69 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 69 A C 2.418 179.848 177.584 -0.256 0.000 1.181 69 A CA 2.174 53.929 52.037 -0.470 0.000 0.627 69 A CB -1.592 16.849 19.000 -0.931 0.000 0.818 69 A HN 0.743 nan 8.150 nan 0.000 0.445 70 G N -1.736 106.854 108.800 -0.350 0.000 2.422 70 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 70 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 70 G C 1.543 176.600 174.900 0.262 0.000 1.146 70 G CA 1.319 46.564 45.100 0.242 0.000 0.769 70 G HN 0.634 nan 8.290 nan 0.000 0.547 71 Y N 1.263 121.571 120.300 0.013 0.000 2.200 71 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 71 Y C 2.388 178.299 175.900 0.018 0.000 1.137 71 Y CA 0.978 59.081 58.100 0.006 0.000 1.163 71 Y CB -0.329 38.093 38.460 -0.063 0.000 0.988 71 Y HN 0.106 nan 8.280 nan 0.000 0.518 72 L N -0.908 120.199 121.223 -0.194 0.000 2.353 72 L HA -0.208 4.132 4.340 -0.000 0.000 0.220 72 L C 1.722 178.624 176.870 0.055 0.000 1.133 72 L CA 0.707 55.383 54.840 -0.273 0.000 0.798 72 L CB -0.598 41.216 42.059 -0.408 0.000 0.922 72 L HN 0.295 nan 8.230 nan 0.000 0.445 73 C N -0.232 119.196 119.300 0.214 0.000 2.559 73 C HA 0.149 4.609 4.460 -0.000 0.000 0.300 73 C C 1.342 176.399 174.990 0.111 0.000 1.288 73 C CA -0.191 58.975 59.018 0.246 0.000 1.699 73 C CB -1.455 26.507 27.740 0.371 0.000 1.819 73 C HN 0.490 nan 8.230 nan 0.000 0.600 74 T N -1.282 113.287 114.554 0.026 0.000 2.893 74 T HA 0.593 4.942 4.350 -0.000 0.000 0.291 74 T C -0.799 173.873 174.700 -0.046 0.000 1.028 74 T CA -0.465 61.645 62.100 0.017 0.000 0.995 74 T CB 1.815 70.725 68.868 0.070 0.000 1.051 74 T HN 0.554 nan 8.240 nan 0.000 0.470 75 E N 1.537 121.728 120.200 -0.014 0.000 2.232 75 E HA 0.648 4.998 4.350 -0.000 0.000 0.265 75 E C 0.839 177.436 176.600 -0.004 0.000 1.001 75 E CA -0.958 55.426 56.400 -0.026 0.000 0.870 75 E CB 0.914 30.604 29.700 -0.017 0.000 1.175 75 E HN 1.198 nan 8.360 nan 0.000 0.407 76 G N 1.844 110.639 108.800 -0.007 0.000 2.566 76 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.280 76 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.280 76 G C 0.288 175.218 174.900 0.049 0.000 1.225 76 G CA 0.473 45.581 45.100 0.014 0.000 0.966 76 G HN 0.719 nan 8.290 nan 0.000 0.560 77 E N 1.255 121.489 120.200 0.056 0.000 2.445 77 E HA 0.116 4.466 4.350 -0.000 0.000 0.189 77 E C 1.230 177.887 176.600 0.096 0.000 1.069 77 E CA -0.065 56.382 56.400 0.079 0.000 0.871 77 E CB 0.069 29.807 29.700 0.063 0.000 0.991 77 E HN 0.498 nan 8.360 nan 0.000 0.481 78 Q N 0.871 120.728 119.800 0.096 0.000 2.524 78 Q HA 0.165 4.505 4.340 -0.000 0.000 0.246 78 Q C -0.339 175.754 176.000 0.155 0.000 1.063 78 Q CA 0.797 56.664 55.803 0.108 0.000 0.945 78 Q CB 0.697 29.490 28.738 0.091 0.000 1.292 78 Q HN -0.071 nan 8.270 nan 0.000 0.518 79 K N -0.524 119.962 120.400 0.143 0.000 2.555 79 K HA 0.498 4.818 4.320 -0.000 0.000 0.279 79 K C -1.614 175.072 176.600 0.144 0.000 0.986 79 K CA -0.662 55.721 56.287 0.159 0.000 0.880 79 K CB 2.086 34.640 32.500 0.090 0.000 1.474 79 K HN 0.443 nan 8.250 nan 0.000 0.433 80 V N -1.540 118.461 119.914 0.145 0.000 2.715 80 V HA 0.840 4.960 4.120 -0.000 0.000 0.310 80 V C -1.048 175.106 176.094 0.099 0.000 1.054 80 V CA -0.729 61.656 62.300 0.142 0.000 0.928 80 V CB 1.693 33.628 31.823 0.187 0.000 1.007 80 V HN 0.468 nan 8.190 nan 0.000 0.437 81 V N 3.490 123.466 119.914 0.103 0.000 2.588 81 V HA 0.859 4.979 4.120 -0.000 0.000 0.304 81 V C 0.673 176.824 176.094 0.095 0.000 1.042 81 V CA 0.354 62.701 62.300 0.078 0.000 0.877 81 V CB 1.590 33.451 31.823 0.064 0.000 0.996 81 V HN 1.479 nan 8.190 nan 0.000 0.425 82 G N 5.491 114.339 108.800 0.079 0.000 2.354 82 G HA2 0.394 4.354 3.960 -0.000 0.000 0.266 82 G HA3 0.394 4.354 3.960 -0.000 0.000 0.266 82 G C 0.372 175.319 174.900 0.080 0.000 1.242 82 G CA -0.216 44.938 45.100 0.090 0.000 0.923 82 G HN 0.814 nan 8.290 nan 0.000 0.476 83 L N 1.242 122.521 121.223 0.093 0.000 2.185 83 L HA 0.301 4.641 4.340 -0.000 0.000 0.198 83 L C 1.161 178.068 176.870 0.062 0.000 1.079 83 L CA 0.766 55.650 54.840 0.073 0.000 0.780 83 L CB 0.008 42.114 42.059 0.078 0.000 0.955 83 L HN 0.724 nan 8.230 nan 0.000 0.462 84 E N -0.467 119.776 120.200 0.073 0.000 2.390 84 E HA 0.587 4.937 4.350 -0.000 0.000 0.277 84 E C -1.147 175.494 176.600 0.069 0.000 0.939 84 E CA -0.633 55.802 56.400 0.059 0.000 0.769 84 E CB 2.431 32.158 29.700 0.045 0.000 1.251 84 E HN 0.113 nan 8.360 nan 0.000 0.450 85 I N 2.121 122.723 120.570 0.054 0.000 2.865 85 I HA 0.648 4.818 4.170 -0.000 0.000 0.302 85 I C -2.042 174.094 176.117 0.033 0.000 1.140 85 I CA -0.769 60.564 61.300 0.054 0.000 1.021 85 I CB 1.851 39.885 38.000 0.055 0.000 1.233 85 I HN 0.878 nan 8.210 nan 0.000 0.427 86 N N 5.293 124.006 118.700 0.023 0.000 2.396 86 N HA 0.893 5.633 4.740 -0.000 0.000 0.275 86 N C -1.693 173.797 175.510 -0.034 0.000 1.218 86 N CA -0.668 52.378 53.050 -0.007 0.000 0.812 86 N CB 2.228 40.712 38.487 -0.006 0.000 1.592 86 N HN 0.780 nan 8.380 nan 0.000 0.480 87 A N 0.735 123.498 122.820 -0.094 0.000 2.589 87 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 87 A C -1.781 175.622 177.584 -0.303 0.000 1.062 87 A CA -0.884 51.050 52.037 -0.172 0.000 0.686 87 A CB 1.045 19.939 19.000 -0.177 0.000 1.282 87 A HN 0.751 nan 8.150 nan 0.000 0.404 88 N N 1.503 120.041 118.700 -0.270 0.000 2.417 88 N HA 0.500 5.239 4.740 -0.000 0.000 0.274 88 N C -1.334 174.023 175.510 -0.254 0.000 0.987 88 N CA -0.525 52.373 53.050 -0.254 0.000 0.912 88 N CB 0.962 39.379 38.487 -0.116 0.000 1.177 88 N HN 0.586 nan 8.380 nan 0.000 0.490 89 H N 1.579 120.636 119.070 -0.022 0.000 2.761 89 H HA 0.137 4.693 4.556 -0.000 0.000 0.284 89 H C 0.901 176.211 175.328 -0.030 0.000 1.105 89 H CA -0.324 55.708 56.048 -0.027 0.000 1.352 89 H CB 0.726 30.474 29.762 -0.022 0.000 1.423 89 H HN 0.429 nan 8.280 nan 0.000 0.464 90 V N 1.259 121.211 119.914 0.063 0.000 3.643 90 V HA 0.366 4.486 4.120 -0.000 0.000 0.280 90 V C 0.754 176.862 176.094 0.023 0.000 1.351 90 V CA 0.100 62.415 62.300 0.025 0.000 1.073 90 V CB 0.161 31.982 31.823 -0.004 0.000 0.863 90 V HN 0.550 nan 8.190 nan 0.000 0.436 91 R N 0.615 121.132 120.500 0.029 0.000 2.644 91 R HA 0.444 4.784 4.340 -0.000 0.000 0.257 91 R C -0.679 175.627 176.300 0.010 0.000 1.082 91 R CA 0.418 56.528 56.100 0.017 0.000 0.927 91 R CB 2.027 32.338 30.300 0.017 0.000 1.258 91 R HN 0.471 nan 8.270 nan 0.000 0.459 92 S N 1.855 117.554 115.700 -0.002 0.000 2.681 92 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 92 S C -0.303 174.298 174.600 0.000 0.000 1.209 92 S CA -0.305 57.886 58.200 -0.014 0.000 0.988 92 S CB 1.888 65.072 63.200 -0.026 0.000 1.006 92 S HN 0.758 nan 8.310 nan 0.000 0.558 93 A N 0.316 123.136 122.820 -0.001 0.000 2.549 93 A HA 0.757 5.077 4.320 -0.000 0.000 0.297 93 A C 0.190 177.782 177.584 0.012 0.000 1.061 93 A CA -1.042 51.002 52.037 0.011 0.000 0.690 93 A CB 1.229 20.239 19.000 0.017 0.000 1.287 93 A HN 1.039 nan 8.150 nan 0.000 0.402 94 R N 0.591 121.101 120.500 0.017 0.000 2.544 94 R HA 0.373 4.712 4.340 -0.000 0.000 0.303 94 R C 0.057 176.368 176.300 0.019 0.000 0.939 94 R CA 0.519 56.631 56.100 0.019 0.000 1.102 94 R CB 0.505 30.817 30.300 0.020 0.000 1.440 94 R HN 0.755 nan 8.270 nan 0.000 0.532 95 E N -0.139 120.072 120.200 0.018 0.000 2.416 95 E HA 0.491 4.841 4.350 -0.000 0.000 0.280 95 E C -0.283 176.327 176.600 0.017 0.000 1.055 95 E CA -0.855 55.554 56.400 0.016 0.000 0.825 95 E CB 1.221 30.929 29.700 0.014 0.000 1.312 95 E HN 0.088 nan 8.360 nan 0.000 0.452 96 G N 1.070 109.878 108.800 0.014 0.000 2.509 96 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 96 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 96 G C -0.606 174.302 174.900 0.013 0.000 1.152 96 G CA 0.070 45.178 45.100 0.013 0.000 0.951 96 G HN 0.714 nan 8.290 nan 0.000 0.559 97 R N -1.036 119.475 120.500 0.017 0.000 2.799 97 R HA 0.661 5.001 4.340 -0.000 0.000 0.270 97 R C -0.576 175.742 176.300 0.029 0.000 1.010 97 R CA -0.375 55.734 56.100 0.016 0.000 0.916 97 R CB 2.356 32.662 30.300 0.010 0.000 1.228 97 R HN 1.229 nan 8.270 nan 0.000 0.469 98 V N -1.300 118.631 119.914 0.029 0.000 2.715 98 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 98 V C -0.440 175.685 176.094 0.052 0.000 1.054 98 V CA -1.054 61.276 62.300 0.050 0.000 0.928 98 V CB 1.918 33.764 31.823 0.039 0.000 1.007 98 V HN 0.729 nan 8.190 nan 0.000 0.437 99 R N 1.805 122.367 120.500 0.102 0.000 2.437 99 R HA 0.694 5.034 4.340 -0.000 0.000 0.310 99 R C -0.090 176.305 176.300 0.159 0.000 0.955 99 R CA -0.182 55.985 56.100 0.111 0.000 0.851 99 R CB 1.739 32.112 30.300 0.122 0.000 1.161 99 R HN 1.173 nan 8.270 nan 0.000 0.446 100 G N 2.328 111.186 108.800 0.096 0.000 2.343 100 G HA2 0.467 4.427 3.960 -0.000 0.000 0.319 100 G HA3 0.467 4.427 3.960 -0.000 0.000 0.319 100 G C -1.091 173.904 174.900 0.158 0.000 1.126 100 G CA -0.406 44.756 45.100 0.104 0.000 0.889 100 G HN 0.387 nan 8.290 nan 0.000 0.457 101 V N 2.150 122.195 119.914 0.218 0.000 2.349 101 V HA 0.267 4.387 4.120 -0.000 0.000 0.284 101 V C -0.239 175.995 176.094 0.234 0.000 1.014 101 V CA -1.005 61.442 62.300 0.246 0.000 0.826 101 V CB 1.221 33.233 31.823 0.316 0.000 1.009 101 V HN 0.863 nan 8.190 nan 0.000 0.431 102 C N 7.302 126.745 119.300 0.238 0.000 2.273 102 C HA 0.650 5.110 4.460 -0.000 0.000 0.328 102 C C 0.118 175.334 174.990 0.377 0.000 1.275 102 C CA -0.593 58.592 59.018 0.277 0.000 1.704 102 C CB -0.556 27.300 27.740 0.194 0.000 2.326 102 C HN 0.935 nan 8.230 nan 0.000 0.517 103 K N 7.171 127.810 120.400 0.399 0.000 2.328 103 K HA 0.609 4.929 4.320 -0.000 0.000 0.246 103 K C -2.784 174.026 176.600 0.350 0.000 0.955 103 K CA -1.566 54.929 56.287 0.348 0.000 0.817 103 K CB 2.130 34.743 32.500 0.189 0.000 1.208 103 K HN 0.483 nan 8.250 nan 0.000 0.432 104 P HA 0.189 nan 4.420 nan 0.000 0.284 104 P C -0.221 176.911 177.300 -0.279 0.000 1.253 104 P CA -0.378 62.429 63.100 -0.489 0.000 0.800 104 P CB 1.187 32.452 31.700 -0.725 0.000 0.961 105 L N 1.231 122.273 121.223 -0.301 0.000 2.537 105 L HA 0.242 4.582 4.340 -0.000 0.000 0.224 105 L C 0.616 177.418 176.870 -0.114 0.000 1.065 105 L CA 0.507 55.266 54.840 -0.136 0.000 0.860 105 L CB -0.033 41.990 42.059 -0.061 0.000 1.086 105 L HN 0.541 nan 8.230 nan 0.000 0.482 106 H N -0.428 118.424 119.070 -0.364 0.000 3.099 106 H HA 0.401 4.957 4.556 -0.000 0.000 0.342 106 H C -1.175 173.876 175.328 -0.461 0.000 1.054 106 H CA -0.503 55.339 56.048 -0.343 0.000 1.328 106 H CB 1.139 30.734 29.762 -0.279 0.000 1.876 106 H HN -0.125 nan 8.280 nan 0.000 0.495 107 L N 5.137 125.808 121.223 -0.920 0.000 2.892 107 L HA 0.423 4.763 4.340 -0.000 0.000 0.251 107 L C 1.156 177.617 176.870 -0.681 0.000 1.339 107 L CA -0.355 54.084 54.840 -0.668 0.000 0.900 107 L CB 0.620 42.421 42.059 -0.430 0.000 1.246 107 L HN 0.811 nan 8.230 nan 0.000 0.524 108 G N 0.122 108.318 108.800 -1.006 0.000 2.785 108 G HA2 0.017 3.977 3.960 -0.000 0.000 0.256 108 G HA3 0.017 3.977 3.960 -0.000 0.000 0.256 108 G C 1.065 175.863 174.900 -0.169 0.000 1.248 108 G CA 0.339 45.151 45.100 -0.480 0.000 0.914 108 G HN 0.484 nan 8.290 nan 0.000 0.580 109 S N -0.991 114.697 115.700 -0.021 0.000 2.470 109 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 109 S C 1.852 176.493 174.600 0.069 0.000 1.006 109 S CA 0.368 58.580 58.200 0.020 0.000 0.934 109 S CB 0.157 63.380 63.200 0.037 0.000 0.778 109 S HN 0.453 nan 8.310 nan 0.000 0.517 110 R N 0.811 121.393 120.500 0.137 0.000 2.369 110 R HA 0.287 4.627 4.340 -0.000 0.000 0.210 110 R C 0.213 176.663 176.300 0.250 0.000 0.881 110 R CA 0.462 56.669 56.100 0.177 0.000 1.031 110 R CB 0.231 30.639 30.300 0.180 0.000 1.184 110 R HN 0.780 nan 8.270 nan 0.000 0.581 111 H N -1.123 118.006 119.070 0.097 0.000 3.017 111 H HA 0.507 5.063 4.556 -0.000 0.000 0.346 111 H C -1.340 174.063 175.328 0.125 0.000 1.286 111 H CA -0.785 55.332 56.048 0.115 0.000 1.120 111 H CB 1.180 31.007 29.762 0.109 0.000 1.860 111 H HN -0.192 nan 8.280 nan 0.000 0.542 112 Q N 0.723 120.505 119.800 -0.030 0.000 2.456 112 Q HA 0.651 4.991 4.340 -0.000 0.000 0.283 112 Q C -1.213 174.747 176.000 -0.068 0.000 1.084 112 Q CA -1.310 54.383 55.803 -0.183 0.000 0.801 112 Q CB 3.672 32.335 28.738 -0.125 0.000 1.434 112 Q HN 0.414 nan 8.270 nan 0.000 0.419 113 V N 0.725 120.496 119.914 -0.238 0.000 2.531 113 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 113 V C -1.390 174.515 176.094 -0.315 0.000 1.034 113 V CA -0.777 61.465 62.300 -0.097 0.000 0.865 113 V CB 0.944 32.761 31.823 -0.010 0.000 0.995 113 V HN 0.666 nan 8.190 nan 0.000 0.424 114 W N 2.225 123.574 121.300 0.081 0.000 2.761 114 W HA 0.702 5.362 4.660 -0.000 0.000 0.340 114 W C -0.086 176.475 176.519 0.070 0.000 1.072 114 W CA -0.464 56.929 57.345 0.080 0.000 1.215 114 W CB 1.778 31.297 29.460 0.098 0.000 1.420 114 W HN 0.475 nan 8.180 nan 0.000 0.519 115 Q N 2.665 122.663 119.800 0.330 0.000 2.331 115 Q HA 0.625 4.965 4.340 -0.000 0.000 0.267 115 Q C -1.500 174.633 176.000 0.222 0.000 1.006 115 Q CA -0.642 55.286 55.803 0.207 0.000 0.818 115 Q CB 1.146 29.965 28.738 0.133 0.000 1.276 115 Q HN 0.497 nan 8.270 nan 0.000 0.450 116 I N 3.148 123.811 120.570 0.155 0.000 2.418 116 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 116 I C -0.689 175.456 176.117 0.047 0.000 1.008 116 I CA -0.271 61.105 61.300 0.126 0.000 1.104 116 I CB 2.055 40.119 38.000 0.106 0.000 1.264 116 I HN 0.533 nan 8.210 nan 0.000 0.438 117 E N 6.523 126.742 120.200 0.033 0.000 2.171 117 E HA 0.599 4.949 4.350 -0.000 0.000 0.271 117 E C -0.974 175.470 176.600 -0.260 0.000 0.916 117 E CA -0.653 55.640 56.400 -0.180 0.000 0.774 117 E CB 2.583 32.148 29.700 -0.225 0.000 1.128 117 E HN 0.427 nan 8.360 nan 0.000 0.403 118 I N 3.721 124.074 120.570 -0.363 0.000 2.339 118 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 118 I C -0.758 175.148 176.117 -0.352 0.000 0.994 118 I CA -0.490 60.689 61.300 -0.201 0.000 1.191 118 I CB 0.482 38.438 38.000 -0.073 0.000 1.343 118 I HN 0.360 nan 8.210 nan 0.000 0.458 119 F N 3.724 123.692 119.950 0.030 0.000 2.523 119 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 119 F C 0.469 176.280 175.800 0.019 0.000 1.061 119 F CA -0.858 57.157 58.000 0.025 0.000 0.967 119 F CB 1.045 40.057 39.000 0.022 0.000 1.218 119 F HN 0.452 nan 8.300 nan 0.000 0.480 120 D N -0.163 120.367 120.400 0.217 0.000 2.511 120 D HA 0.136 4.776 4.640 -0.000 0.000 0.276 120 D C 0.662 177.026 176.300 0.106 0.000 1.220 120 D CA -0.369 53.704 54.000 0.122 0.000 1.077 120 D CB 0.168 41.018 40.800 0.084 0.000 1.126 120 D HN 0.666 nan 8.370 nan 0.000 0.583 121 E N -0.495 119.744 120.200 0.064 0.000 2.118 121 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 121 E C 1.424 178.044 176.600 0.032 0.000 0.992 121 E CA 1.124 57.549 56.400 0.041 0.000 0.804 121 E CB -0.188 29.528 29.700 0.028 0.000 0.741 121 E HN 0.424 nan 8.360 nan 0.000 0.458 122 K N -0.268 120.157 120.400 0.042 0.000 2.505 122 K HA 0.092 4.412 4.320 -0.000 0.000 0.192 122 K C 0.878 177.497 176.600 0.031 0.000 1.025 122 K CA 0.461 56.767 56.287 0.031 0.000 1.086 122 K CB 0.545 33.065 32.500 0.034 0.000 0.840 122 K HN 0.267 nan 8.250 nan 0.000 0.514 123 G N 2.242 111.071 108.800 0.049 0.000 2.136 123 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.242 123 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.242 123 G C -0.270 174.748 174.900 0.197 0.000 0.989 123 G CA -0.171 44.933 45.100 0.008 0.000 0.682 123 G HN 0.296 nan 8.290 nan 0.000 0.522 124 R N -0.547 120.093 120.500 0.234 0.000 2.308 124 R HA 0.531 4.871 4.340 -0.000 0.000 0.305 124 R C 0.362 176.832 176.300 0.285 0.000 1.053 124 R CA -0.890 55.352 56.100 0.237 0.000 0.957 124 R CB 1.183 31.556 30.300 0.120 0.000 1.022 124 R HN 0.207 nan 8.270 nan 0.000 0.461 125 L N 3.017 124.361 121.223 0.201 0.000 2.462 125 L HA 0.004 4.344 4.340 -0.000 0.000 0.272 125 L C 0.055 176.875 176.870 -0.084 0.000 1.166 125 L CA 0.544 55.306 54.840 -0.131 0.000 0.880 125 L CB 0.689 42.662 42.059 -0.143 0.000 1.142 125 L HN 0.806 nan 8.230 nan 0.000 0.473 126 C N 2.990 122.213 119.300 -0.127 0.000 2.964 126 C HA 0.362 4.822 4.460 -0.000 0.000 0.358 126 C C 0.523 175.502 174.990 -0.017 0.000 1.289 126 C CA -0.461 58.535 59.018 -0.037 0.000 1.856 126 C CB -0.423 27.314 27.740 -0.006 0.000 2.488 126 C HN 0.859 nan 8.230 nan 0.000 0.604 127 C N 0.708 119.956 119.300 -0.086 0.000 2.811 127 C HA 0.665 5.125 4.460 -0.000 0.000 0.352 127 C C -0.776 174.138 174.990 -0.127 0.000 1.098 127 C CA -0.241 58.752 59.018 -0.042 0.000 1.295 127 C CB 0.747 28.530 27.740 0.072 0.000 1.758 127 C HN 0.359 nan 8.230 nan 0.000 0.488 128 S N 3.520 119.154 115.700 -0.109 0.000 2.552 128 S HA 0.813 5.283 4.470 -0.000 0.000 0.314 128 S C -0.717 173.844 174.600 -0.064 0.000 1.099 128 S CA -0.113 58.029 58.200 -0.095 0.000 1.070 128 S CB 1.248 64.400 63.200 -0.081 0.000 0.998 128 S HN 1.229 nan 8.310 nan 0.000 0.474 129 S N 3.513 119.198 115.700 -0.025 0.000 2.569 129 S HA 0.810 5.280 4.470 -0.000 0.000 0.280 129 S C -1.511 173.119 174.600 0.050 0.000 1.111 129 S CA -0.794 57.407 58.200 0.002 0.000 0.887 129 S CB 1.114 64.320 63.200 0.011 0.000 1.095 129 S HN 0.710 nan 8.310 nan 0.000 0.476 130 R N 1.380 121.914 120.500 0.058 0.000 2.621 130 R HA 0.716 5.056 4.340 -0.000 0.000 0.292 130 R C -1.549 174.821 176.300 0.116 0.000 0.969 130 R CA -0.554 55.603 56.100 0.095 0.000 0.887 130 R CB 1.581 31.921 30.300 0.067 0.000 1.180 130 R HN 0.570 nan 8.270 nan 0.000 0.450 131 L N 0.903 122.235 121.223 0.181 0.000 2.381 131 L HA 0.644 4.983 4.340 -0.000 0.000 0.274 131 L C -1.063 175.950 176.870 0.239 0.000 0.988 131 L CA 0.144 55.102 54.840 0.196 0.000 0.824 131 L CB 2.476 44.667 42.059 0.220 0.000 1.263 131 L HN 0.594 nan 8.230 nan 0.000 0.410 132 T N 3.230 117.897 114.554 0.188 0.000 2.779 132 T HA 0.668 5.018 4.350 -0.000 0.000 0.280 132 T C -0.168 174.657 174.700 0.209 0.000 0.987 132 T CA -0.315 61.903 62.100 0.197 0.000 0.966 132 T CB 1.092 70.051 68.868 0.151 0.000 0.933 132 T HN 0.806 nan 8.240 nan 0.000 0.442 133 T N -0.130 114.576 114.554 0.254 0.000 2.930 133 T HA 0.859 5.209 4.350 -0.000 0.000 0.290 133 T C -0.573 174.260 174.700 0.223 0.000 1.052 133 T CA -1.060 61.179 62.100 0.231 0.000 1.017 133 T CB 1.847 70.883 68.868 0.280 0.000 1.137 133 T HN 0.653 nan 8.240 nan 0.000 0.511 134 A N 1.534 124.462 122.820 0.179 0.000 2.350 134 A HA 0.777 5.097 4.320 -0.000 0.000 0.324 134 A C -0.349 177.326 177.584 0.152 0.000 1.118 134 A CA -1.091 51.047 52.037 0.168 0.000 0.783 134 A CB 0.539 19.612 19.000 0.121 0.000 1.236 134 A HN 0.896 nan 8.150 nan 0.000 0.457 135 I N 2.424 123.083 120.570 0.147 0.000 2.331 135 I HA 0.253 4.423 4.170 -0.000 0.000 0.292 135 I C -0.591 175.590 176.117 0.107 0.000 0.998 135 I CA -0.118 61.259 61.300 0.129 0.000 1.267 135 I CB 1.126 39.197 38.000 0.119 0.000 1.386 135 I HN 0.456 nan 8.210 nan 0.000 0.476 136 L N 6.235 127.518 121.223 0.100 0.000 2.282 136 L HA 0.372 4.712 4.340 -0.000 0.000 0.288 136 L C 0.296 177.217 176.870 0.086 0.000 1.033 136 L CA -0.896 53.994 54.840 0.084 0.000 0.807 136 L CB 0.933 43.036 42.059 0.073 0.000 1.209 136 L HN 0.511 nan 8.230 nan 0.000 0.423 137 E N 2.123 122.374 120.200 0.084 0.000 2.422 137 E HA 0.441 4.791 4.350 -0.000 0.000 0.260 137 E C 0.208 176.868 176.600 0.100 0.000 1.108 137 E CA 0.095 56.554 56.400 0.097 0.000 0.943 137 E CB 1.366 31.133 29.700 0.111 0.000 0.961 137 E HN 0.789 nan 8.360 nan 0.000 0.443 138 G N -1.203 107.664 108.800 0.111 0.000 2.673 138 G HA2 0.591 4.551 3.960 -0.000 0.000 0.292 138 G HA3 0.591 4.551 3.960 -0.000 0.000 0.292 138 G C -0.472 174.487 174.900 0.100 0.000 1.450 138 G CA 0.131 45.294 45.100 0.104 0.000 0.837 138 G HN 0.705 nan 8.290 nan 0.000 0.505 139 G N -1.114 107.745 108.800 0.097 0.000 2.515 139 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 139 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 139 G C -0.144 174.828 174.900 0.121 0.000 1.274 139 G CA 0.267 45.407 45.100 0.066 0.000 0.874 139 G HN 1.791 nan 8.290 nan 0.000 0.631 140 S N -0.047 115.694 115.700 0.068 0.000 2.580 140 S HA 0.618 5.088 4.470 -0.000 0.000 0.274 140 S C 0.166 174.808 174.600 0.069 0.000 1.329 140 S CA -0.368 57.896 58.200 0.108 0.000 1.036 140 S CB 0.269 63.503 63.200 0.057 0.000 0.919 140 S HN 0.594 nan 8.310 nan 0.000 0.515 141 H N 1.689 120.778 119.070 0.031 0.000 2.524 141 H HA 0.221 4.777 4.556 -0.000 0.000 0.353 141 H C -0.355 174.982 175.328 0.015 0.000 1.136 141 H CA -0.576 55.492 56.048 0.035 0.000 1.193 141 H CB 1.258 31.042 29.762 0.037 0.000 1.558 141 H HN 0.840 nan 8.280 nan 0.000 0.515 142 H N 2.789 121.858 119.070 -0.002 0.000 2.771 142 H HA 0.056 4.612 4.556 -0.000 0.000 0.364 142 H C -0.315 174.953 175.328 -0.100 0.000 1.133 142 H CA 0.207 56.182 56.048 -0.123 0.000 1.423 142 H CB 0.478 30.163 29.762 -0.128 0.000 1.425 142 H HN 0.696 nan 8.280 nan 0.000 0.606 143 H N 2.083 120.559 119.070 -0.990 0.000 2.996 143 H HA 0.242 4.798 4.556 -0.000 0.000 0.368 143 H C -0.779 174.012 175.328 -0.895 0.000 1.185 143 H CA -1.142 54.457 56.048 -0.749 0.000 1.160 143 H CB 0.750 30.330 29.762 -0.304 0.000 1.820 143 H HN 0.643 nan 8.280 nan 0.000 0.547 144 H N 0.727 119.718 119.070 -0.131 0.000 2.732 144 H HA 0.430 4.986 4.556 -0.000 0.000 0.351 144 H C 0.789 176.166 175.328 0.082 0.000 1.090 144 H CA 1.181 57.232 56.048 0.005 0.000 1.431 144 H CB 0.555 30.370 29.762 0.089 0.000 1.447 144 H HN 0.954 nan 8.280 nan 0.000 0.582 145 H N 0.000 119.194 119.070 0.206 0.000 2.539 145 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 145 H CA 0.000 56.134 56.048 0.144 0.000 1.023 145 H CB 0.000 29.852 29.762 0.151 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496