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_F DATA FIRST_RESID 0 DATA SEQUENCE SLIWKRKITL EALNAMGEGN MVGFLDIRFE HIGDDTLEAT MPVDSRTKQP DATA SEQUENCE FGLLHGGASV VLAESIGSVA GYLCTEGEQK VVGLEINANH VRSAREGRVR DATA SEQUENCE GVCKPLHLGS RHQVWQIEIF DEKGRLCCSS RLTTAILE 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 0.000 174.519 174.600 -0.134 0.000 1.055 0 S CA 0.000 58.145 58.200 -0.092 0.000 1.107 0 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 1 L N 2.446 123.594 121.223 -0.125 0.000 2.282 1 L HA 0.561 4.901 4.340 0.001 0.000 0.287 1 L C 0.935 177.655 176.870 -0.250 0.000 1.075 1 L CA -0.573 54.172 54.840 -0.159 0.000 0.839 1 L CB -0.044 41.985 42.059 -0.050 0.000 1.219 1 L HN 0.805 nan 8.230 nan 0.000 0.434 2 I N 0.770 121.039 120.570 -0.501 0.000 2.876 2 I HA 0.120 4.290 4.170 0.001 0.000 0.264 2 I C 0.151 176.049 176.117 -0.364 0.000 1.204 2 I CA -0.302 60.696 61.300 -0.505 0.000 1.485 2 I CB -0.287 37.315 38.000 -0.663 0.000 1.103 2 I HN 0.435 nan 8.210 nan 0.000 0.446 3 W N 2.888 124.198 121.300 0.017 0.000 2.210 3 W HA 0.263 4.923 4.660 0.000 0.000 0.330 3 W C 1.062 177.560 176.519 -0.035 0.000 1.334 3 W CA -0.815 56.525 57.345 -0.008 0.000 1.227 3 W CB 0.424 29.871 29.460 -0.022 0.000 1.178 3 W HN -0.122 nan 8.180 nan 0.000 0.560 4 K N 2.230 122.740 120.400 0.183 0.000 2.374 4 K HA 0.217 4.537 4.320 0.001 0.000 0.202 4 K C 0.224 176.835 176.600 0.018 0.000 1.040 4 K CA 0.017 56.341 56.287 0.062 0.000 1.085 4 K CB 0.603 33.111 32.500 0.015 0.000 0.873 4 K HN 0.425 nan 8.250 nan 0.000 0.539 5 R N 0.913 121.425 120.500 0.021 0.000 2.686 5 R HA 0.332 4.672 4.340 0.001 0.000 0.283 5 R C -0.872 175.396 176.300 -0.053 0.000 0.978 5 R CA -0.681 55.377 56.100 -0.069 0.000 0.897 5 R CB 2.388 32.559 30.300 -0.216 0.000 1.192 5 R HN -0.144 nan 8.270 nan 0.000 0.457 6 K N 2.396 122.760 120.400 -0.060 0.000 2.110 6 K HA 0.604 4.924 4.320 0.001 0.000 0.263 6 K C -0.901 175.631 176.600 -0.113 0.000 0.975 6 K CA -0.528 55.716 56.287 -0.071 0.000 0.895 6 K CB 1.238 33.718 32.500 -0.033 0.000 1.060 6 K HN 0.518 nan 8.250 nan 0.000 0.448 7 I N 1.106 121.586 120.570 -0.151 0.000 2.842 7 I HA 0.143 4.313 4.170 0.001 0.000 0.296 7 I C -1.020 175.003 176.117 -0.156 0.000 1.538 7 I CA -0.435 60.773 61.300 -0.153 0.000 0.994 7 I CB 2.345 40.230 38.000 -0.193 0.000 1.372 7 I HN 0.821 nan 8.210 nan 0.000 0.478 8 T N 3.056 117.539 114.554 -0.120 0.000 2.943 8 T HA 0.468 4.819 4.350 0.001 0.000 0.284 8 T C 1.210 175.843 174.700 -0.111 0.000 1.015 8 T CA -0.768 61.274 62.100 -0.096 0.000 1.042 8 T CB 1.556 70.389 68.868 -0.059 0.000 1.055 8 T HN 0.558 nan 8.240 nan 0.000 0.500 9 L N 0.290 121.469 121.223 -0.074 0.000 2.042 9 L HA -0.107 4.233 4.340 0.001 0.000 0.210 9 L C 2.815 179.663 176.870 -0.037 0.000 1.076 9 L CA 1.476 56.287 54.840 -0.048 0.000 0.749 9 L CB -0.690 41.376 42.059 0.012 0.000 0.893 9 L HN 0.682 nan 8.230 nan 0.000 0.432 10 E N 0.365 120.546 120.200 -0.031 0.000 2.085 10 E HA -0.217 4.134 4.350 0.001 0.000 0.194 10 E C 2.282 178.857 176.600 -0.042 0.000 0.994 10 E CA 1.516 57.902 56.400 -0.023 0.000 0.801 10 E CB -0.432 29.256 29.700 -0.021 0.000 0.743 10 E HN 0.466 nan 8.360 nan 0.000 0.453 11 A N 0.535 123.316 122.820 -0.065 0.000 1.877 11 A HA -0.158 4.162 4.320 0.001 0.000 0.216 11 A C 2.264 179.782 177.584 -0.110 0.000 1.186 11 A CA 1.224 53.214 52.037 -0.078 0.000 0.620 11 A CB -0.769 18.181 19.000 -0.083 0.000 0.822 11 A HN 0.206 nan 8.150 nan 0.000 0.443 12 L N -0.167 120.953 121.223 -0.173 0.000 1.970 12 L HA -0.257 4.084 4.340 0.001 0.000 0.212 12 L C 2.421 179.224 176.870 -0.112 0.000 1.071 12 L CA 1.660 56.324 54.840 -0.295 0.000 0.751 12 L CB -0.691 41.008 42.059 -0.601 0.000 0.889 12 L HN 0.436 nan 8.230 nan 0.000 0.432 13 N N 0.135 118.849 118.700 0.023 0.000 2.149 13 N HA -0.171 4.569 4.740 0.001 0.000 0.188 13 N C 1.742 177.266 175.510 0.023 0.000 1.019 13 N CA 1.503 54.620 53.050 0.111 0.000 0.857 13 N CB -0.303 38.245 38.487 0.102 0.000 0.997 13 N HN 0.346 nan 8.380 nan 0.000 0.426 14 A N 1.029 123.839 122.820 -0.016 0.000 2.070 14 A HA -0.055 4.265 4.320 0.001 0.000 0.220 14 A C 2.246 179.798 177.584 -0.053 0.000 1.159 14 A CA 0.854 52.869 52.037 -0.036 0.000 0.656 14 A CB -0.460 18.518 19.000 -0.038 0.000 0.800 14 A HN 0.208 nan 8.150 nan 0.000 0.453 15 M N -0.710 118.857 119.600 -0.055 0.000 2.213 15 M HA -0.105 4.376 4.480 0.001 0.000 0.263 15 M C 2.148 178.401 176.300 -0.077 0.000 1.062 15 M CA 1.404 56.661 55.300 -0.071 0.000 1.105 15 M CB -0.384 32.167 32.600 -0.083 0.000 1.385 15 M HN 0.483 nan 8.290 nan 0.000 0.417 16 G N -0.111 108.651 108.800 -0.064 0.000 2.534 16 G HA2 -0.073 3.887 3.960 0.001 0.000 0.217 16 G HA3 -0.073 3.887 3.960 0.001 0.000 0.217 16 G C 0.153 174.909 174.900 -0.241 0.000 1.128 16 G CA -0.106 44.919 45.100 -0.125 0.000 0.784 16 G HN 0.438 nan 8.290 nan 0.000 0.542 17 E N 0.136 120.222 120.200 -0.191 0.000 2.585 17 E HA 0.313 4.663 4.350 0.001 0.000 0.252 17 E C 1.313 177.750 176.600 -0.271 0.000 0.981 17 E CA 0.526 56.791 56.400 -0.225 0.000 0.943 17 E CB 0.191 29.825 29.700 -0.110 0.000 0.923 17 E HN 0.279 nan 8.360 nan 0.000 0.486 18 G N 3.281 111.812 108.800 -0.449 0.000 2.179 18 G HA2 -0.304 3.656 3.960 0.001 0.000 0.260 18 G HA3 -0.304 3.656 3.960 0.001 0.000 0.260 18 G C -0.068 174.663 174.900 -0.282 0.000 0.977 18 G CA 0.523 45.473 45.100 -0.250 0.000 0.641 18 G HN 0.700 nan 8.290 nan 0.000 0.533 19 N N -2.182 116.192 118.700 -0.544 0.000 2.629 19 N HA 0.652 5.392 4.740 0.001 0.000 0.279 19 N C 1.124 176.465 175.510 -0.283 0.000 1.344 19 N CA -0.302 52.595 53.050 -0.254 0.000 0.789 19 N CB 0.418 38.821 38.487 -0.140 0.000 1.508 19 N HN 0.029 nan 8.380 nan 0.000 0.516 20 M N 0.144 119.726 119.600 -0.029 0.000 2.116 20 M HA -0.229 4.251 4.480 0.001 0.000 0.255 20 M C 0.630 176.910 176.300 -0.032 0.000 1.075 20 M CA 1.966 57.288 55.300 0.036 0.000 1.087 20 M CB -0.280 32.338 32.600 0.030 0.000 1.340 20 M HN 0.475 nan 8.290 nan 0.000 0.402 21 V N 0.177 120.038 119.914 -0.087 0.000 2.295 21 V HA -0.220 3.900 4.120 0.001 0.000 0.246 21 V C 2.584 178.608 176.094 -0.118 0.000 1.049 21 V CA 2.163 64.413 62.300 -0.083 0.000 1.024 21 V CB -1.776 30.016 31.823 -0.051 0.000 0.648 21 V HN 0.747 nan 8.190 nan 0.000 0.447 22 G N -0.934 107.722 108.800 -0.239 0.000 2.421 22 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 22 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 22 G C 1.281 176.088 174.900 -0.155 0.000 1.143 22 G CA 0.422 45.362 45.100 -0.266 0.000 0.784 22 G HN 0.463 nan 8.290 nan 0.000 0.541 23 F N 0.289 120.229 119.950 -0.018 0.000 2.661 23 F HA 0.304 4.831 4.527 0.000 0.000 0.298 23 F C 2.005 177.789 175.800 -0.027 0.000 1.137 23 F CA -0.046 57.941 58.000 -0.021 0.000 1.454 23 F CB -0.051 38.936 39.000 -0.022 0.000 1.103 23 F HN 0.052 nan 8.300 nan 0.000 0.577 24 L N -0.559 120.732 121.223 0.113 0.000 2.769 24 L HA 0.120 4.461 4.340 0.001 0.000 0.240 24 L C 0.202 177.080 176.870 0.014 0.000 1.163 24 L CA 0.017 54.887 54.840 0.049 0.000 0.962 24 L CB -0.271 41.796 42.059 0.014 0.000 1.258 24 L HN -0.015 nan 8.230 nan 0.000 0.513 25 D N 1.440 121.850 120.400 0.017 0.000 2.708 25 D HA -0.236 4.404 4.640 0.001 0.000 0.236 25 D C -0.027 176.244 176.300 -0.049 0.000 1.146 25 D CA 0.556 54.551 54.000 -0.008 0.000 0.662 25 D CB -0.910 39.894 40.800 0.006 0.000 1.059 25 D HN 0.248 nan 8.370 nan 0.000 0.428 26 I N 0.939 121.459 120.570 -0.084 0.000 2.379 26 I HA 0.112 4.283 4.170 0.001 0.000 0.290 26 I C 1.042 177.035 176.117 -0.208 0.000 1.063 26 I CA -0.102 61.100 61.300 -0.164 0.000 1.351 26 I CB 0.695 38.572 38.000 -0.206 0.000 1.410 26 I HN 0.052 nan 8.210 nan 0.000 0.505 27 R N 7.002 127.379 120.500 -0.205 0.000 2.437 27 R HA 0.426 4.766 4.340 0.001 0.000 0.310 27 R C -1.203 174.978 176.300 -0.198 0.000 0.955 27 R CA -0.642 55.372 56.100 -0.143 0.000 0.851 27 R CB 0.968 31.242 30.300 -0.043 0.000 1.161 27 R HN 0.272 nan 8.270 nan 0.000 0.446 28 F N 2.767 122.707 119.950 -0.016 0.000 2.484 28 F HA 0.115 4.642 4.527 0.000 0.000 0.360 28 F C 1.211 177.016 175.800 0.008 0.000 1.101 28 F CA 0.477 58.470 58.000 -0.011 0.000 1.251 28 F CB 1.214 40.191 39.000 -0.039 0.000 1.132 28 F HN 0.632 nan 8.300 nan 0.000 0.570 29 E N 0.516 120.826 120.200 0.183 0.000 2.641 29 E HA 0.078 4.428 4.350 0.001 0.000 0.224 29 E C -0.596 176.126 176.600 0.203 0.000 0.951 29 E CA -0.076 56.408 56.400 0.140 0.000 1.102 29 E CB 0.702 30.452 29.700 0.083 0.000 1.091 29 E HN 0.616 nan 8.360 nan 0.000 0.507 30 H N -0.073 119.057 119.070 0.099 0.000 3.155 30 H HA 0.297 4.854 4.556 0.001 0.000 0.328 30 H C -1.544 173.837 175.328 0.089 0.000 1.059 30 H CA -0.533 55.563 56.048 0.081 0.000 1.378 30 H CB 0.972 30.782 29.762 0.079 0.000 1.998 30 H HN -0.055 nan 8.280 nan 0.000 0.480 31 I N 5.379 126.064 120.570 0.191 0.000 2.428 31 I HA 0.309 4.479 4.170 0.001 0.000 0.279 31 I C 0.881 177.028 176.117 0.050 0.000 1.040 31 I CA -0.298 60.998 61.300 -0.006 0.000 1.171 31 I CB 1.168 39.096 38.000 -0.120 0.000 1.312 31 I HN 0.557 nan 8.210 nan 0.000 0.470 32 G N 2.947 111.692 108.800 -0.092 0.000 2.532 32 G HA2 0.141 4.101 3.960 0.001 0.000 0.291 32 G HA3 0.141 4.101 3.960 0.001 0.000 0.291 32 G C 0.352 175.437 174.900 0.309 0.000 1.349 32 G CA -0.197 44.913 45.100 0.016 0.000 1.038 32 G HN 0.461 nan 8.290 nan 0.000 0.518 33 D N -0.152 120.355 120.400 0.178 0.000 2.144 33 D HA -0.036 4.605 4.640 0.001 0.000 0.199 33 D C 0.914 177.141 176.300 -0.121 0.000 0.984 33 D CA 1.699 55.761 54.000 0.103 0.000 0.834 33 D CB 0.173 40.988 40.800 0.026 0.000 0.955 33 D HN 0.511 nan 8.370 nan 0.000 0.465 34 D N -1.234 119.117 120.400 -0.081 0.000 2.822 34 D HA 0.063 4.704 4.640 0.001 0.000 0.327 34 D C -0.451 175.856 176.300 0.013 0.000 1.577 34 D CA -0.400 53.463 54.000 -0.228 0.000 0.785 34 D CB -0.435 40.241 40.800 -0.206 0.000 1.199 34 D HN 0.075 nan 8.370 nan 0.000 0.443 35 T N -2.071 112.597 114.554 0.189 0.000 2.894 35 T HA 0.646 4.996 4.350 0.001 0.000 0.309 35 T C -1.490 173.381 174.700 0.286 0.000 1.208 35 T CA -0.918 61.311 62.100 0.217 0.000 1.016 35 T CB 2.242 71.159 68.868 0.080 0.000 1.192 35 T HN 0.067 nan 8.240 nan 0.000 0.491 36 L N 1.318 122.690 121.223 0.248 0.000 2.438 36 L HA 0.665 5.005 4.340 0.001 0.000 0.270 36 L C -1.192 175.780 176.870 0.171 0.000 0.972 36 L CA -0.399 54.553 54.840 0.186 0.000 0.831 36 L CB 1.877 44.044 42.059 0.179 0.000 1.273 36 L HN 0.919 nan 8.230 nan 0.000 0.405 37 E N 4.108 124.411 120.200 0.171 0.000 2.210 37 E HA 0.837 5.187 4.350 0.001 0.000 0.266 37 E C -1.207 175.467 176.600 0.122 0.000 0.883 37 E CA -0.961 55.531 56.400 0.154 0.000 0.761 37 E CB 2.172 31.973 29.700 0.167 0.000 1.156 37 E HN 0.712 nan 8.360 nan 0.000 0.412 38 A N 1.781 124.590 122.820 -0.017 0.000 2.454 38 A HA 0.772 5.092 4.320 0.001 0.000 0.302 38 A C -0.380 177.125 177.584 -0.132 0.000 1.079 38 A CA -0.723 51.183 52.037 -0.218 0.000 0.731 38 A CB 1.718 20.279 19.000 -0.731 0.000 1.299 38 A HN 0.584 nan 8.150 nan 0.000 0.413 39 T N -1.039 113.438 114.554 -0.129 0.000 2.932 39 T HA 0.765 5.115 4.350 0.001 0.000 0.289 39 T C -0.322 174.326 174.700 -0.087 0.000 1.039 39 T CA -0.598 61.463 62.100 -0.065 0.000 1.024 39 T CB 1.461 70.315 68.868 -0.024 0.000 1.090 39 T HN 1.008 nan 8.240 nan 0.000 0.496 40 M N 2.254 121.826 119.600 -0.047 0.000 2.433 40 M HA 0.474 4.955 4.480 0.001 0.000 0.290 40 M C -2.939 173.352 176.300 -0.016 0.000 1.173 40 M CA -2.199 53.076 55.300 -0.043 0.000 0.905 40 M CB 2.777 35.349 32.600 -0.046 0.000 1.692 40 M HN 0.457 nan 8.290 nan 0.000 0.462 41 P HA 0.172 nan 4.420 nan 0.000 0.278 41 P C -1.086 176.216 177.300 0.004 0.000 1.238 41 P CA -0.335 62.764 63.100 -0.001 0.000 0.794 41 P CB 1.139 32.839 31.700 0.001 0.000 0.955 42 V N 4.011 123.931 119.914 0.009 0.000 2.240 42 V HA 0.213 4.333 4.120 0.001 0.000 0.265 42 V C 0.330 176.430 176.094 0.010 0.000 1.073 42 V CA 0.128 62.435 62.300 0.012 0.000 0.857 42 V CB -0.160 31.673 31.823 0.016 0.000 1.114 42 V HN 0.731 nan 8.190 nan 0.000 0.469 43 D N 2.192 122.597 120.400 0.008 0.000 2.867 43 D HA 0.204 4.845 4.640 0.001 0.000 0.308 43 D C 1.390 177.690 176.300 0.001 0.000 1.202 43 D CA 0.157 54.160 54.000 0.004 0.000 1.035 43 D CB 0.821 41.622 40.800 0.003 0.000 1.427 43 D HN 0.185 nan 8.370 nan 0.000 0.570 44 S N -0.744 114.953 115.700 -0.005 0.000 2.440 44 S HA -0.228 4.242 4.470 0.001 0.000 0.240 44 S C 1.507 176.099 174.600 -0.013 0.000 1.014 44 S CA 1.000 59.193 58.200 -0.011 0.000 0.980 44 S CB -0.519 62.671 63.200 -0.017 0.000 0.775 44 S HN 0.480 nan 8.310 nan 0.000 0.499 45 R N 0.805 121.299 120.500 -0.010 0.000 2.193 45 R HA 0.054 4.394 4.340 0.001 0.000 0.213 45 R C 1.482 177.771 176.300 -0.018 0.000 1.055 45 R CA 1.429 57.521 56.100 -0.014 0.000 0.995 45 R CB -0.169 30.129 30.300 -0.004 0.000 0.893 45 R HN 0.760 nan 8.270 nan 0.000 0.459 46 T N -2.834 111.717 114.554 -0.005 0.000 3.231 46 T HA 0.301 4.652 4.350 0.001 0.000 0.292 46 T C 0.100 174.827 174.700 0.045 0.000 1.001 46 T CA -0.557 61.545 62.100 0.002 0.000 0.920 46 T CB 0.381 69.251 68.868 0.002 0.000 1.140 46 T HN -0.132 nan 8.240 nan 0.000 0.525 47 K N 1.814 122.241 120.400 0.045 0.000 2.156 47 K HA 0.547 4.867 4.320 0.001 0.000 0.254 47 K C -0.067 176.589 176.600 0.094 0.000 0.950 47 K CA -0.877 55.446 56.287 0.060 0.000 0.849 47 K CB 1.458 33.971 32.500 0.021 0.000 1.100 47 K HN 0.260 nan 8.250 nan 0.000 0.434 48 Q N 1.109 120.954 119.800 0.076 0.000 2.189 48 Q HA 0.221 4.562 4.340 0.001 0.000 0.193 48 Q C -2.053 173.883 176.000 -0.107 0.000 1.034 48 Q CA -1.339 54.484 55.803 0.033 0.000 1.062 48 Q CB -0.523 28.129 28.738 -0.143 0.000 1.118 48 Q HN 0.197 nan 8.270 nan 0.000 0.569 49 P HA -0.114 nan 4.420 nan 0.000 0.221 49 P C -0.518 176.329 177.300 -0.755 0.000 1.145 49 P CA 1.225 63.962 63.100 -0.606 0.000 0.795 49 P CB 0.093 31.265 31.700 -0.880 0.000 0.775 50 F N -2.036 117.901 119.950 -0.022 0.000 2.730 50 F HA 0.450 4.977 4.527 0.001 0.000 0.295 50 F C 1.606 177.395 175.800 -0.017 0.000 1.143 50 F CA -0.001 57.986 58.000 -0.021 0.000 1.367 50 F CB -0.500 38.483 39.000 -0.028 0.000 0.970 50 F HN -0.090 nan 8.300 nan 0.000 0.514 51 G N 0.697 109.524 108.800 0.046 0.000 2.148 51 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 51 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 51 G C -0.107 174.820 174.900 0.045 0.000 0.981 51 G CA -0.001 45.123 45.100 0.040 0.000 0.670 51 G HN 0.352 nan 8.290 nan 0.000 0.528 52 L N -0.508 120.747 121.223 0.054 0.000 2.319 52 L HA 0.700 5.040 4.340 0.001 0.000 0.267 52 L C 0.692 177.576 176.870 0.023 0.000 1.011 52 L CA -1.572 53.289 54.840 0.035 0.000 0.818 52 L CB 1.518 43.597 42.059 0.034 0.000 1.316 52 L HN 0.080 nan 8.230 nan 0.000 0.432 53 L N 2.236 123.467 121.223 0.015 0.000 2.628 53 L HA -0.009 4.331 4.340 0.001 0.000 0.274 53 L C 0.317 177.196 176.870 0.015 0.000 1.209 53 L CA 0.645 55.497 54.840 0.020 0.000 0.930 53 L CB -0.341 41.723 42.059 0.007 0.000 1.183 53 L HN 0.422 nan 8.230 nan 0.000 0.492 54 H N 4.148 123.184 119.070 -0.056 0.000 2.803 54 H HA 0.101 4.657 4.556 0.001 0.000 0.330 54 H C 1.138 176.383 175.328 -0.138 0.000 1.057 54 H CA 0.746 56.749 56.048 -0.076 0.000 1.458 54 H CB 1.447 31.182 29.762 -0.045 0.000 1.470 54 H HN 0.867 nan 8.280 nan 0.000 0.560 55 G N 3.392 112.122 108.800 -0.115 0.000 2.442 55 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 55 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 55 G C 1.646 176.608 174.900 0.103 0.000 1.141 55 G CA 0.610 45.479 45.100 -0.385 0.000 0.763 55 G HN 0.708 nan 8.290 nan 0.000 0.554 56 G N 0.850 109.888 108.800 0.396 0.000 2.422 56 G HA2 0.106 4.067 3.960 0.001 0.000 0.218 56 G HA3 0.106 4.067 3.960 0.001 0.000 0.218 56 G C 1.988 176.912 174.900 0.041 0.000 1.140 56 G CA 1.358 46.559 45.100 0.168 0.000 0.775 56 G HN 0.618 nan 8.290 nan 0.000 0.545 57 A N 0.893 123.724 122.820 0.018 0.000 1.902 57 A HA 0.026 4.347 4.320 0.001 0.000 0.217 57 A C 2.688 180.285 177.584 0.022 0.000 1.181 57 A CA 2.159 54.189 52.037 -0.011 0.000 0.623 57 A CB -0.593 18.405 19.000 -0.002 0.000 0.818 57 A HN 0.290 nan 8.150 nan 0.000 0.443 58 S N -0.381 115.350 115.700 0.052 0.000 2.370 58 S HA -0.137 4.334 4.470 0.001 0.000 0.226 58 S C 1.855 176.499 174.600 0.074 0.000 1.033 58 S CA 1.521 59.759 58.200 0.064 0.000 1.011 58 S CB -0.423 62.840 63.200 0.104 0.000 0.852 58 S HN 0.363 nan 8.310 nan 0.000 0.457 59 V N 1.215 121.190 119.914 0.102 0.000 2.427 59 V HA -0.091 4.029 4.120 0.001 0.000 0.248 59 V C 2.262 178.382 176.094 0.042 0.000 1.051 59 V CA 1.085 63.434 62.300 0.082 0.000 1.048 59 V CB -0.704 31.180 31.823 0.102 0.000 0.666 59 V HN 0.318 nan 8.190 nan 0.000 0.456 60 V N -0.070 119.859 119.914 0.025 0.000 2.287 60 V HA -0.251 3.869 4.120 0.001 0.000 0.248 60 V C 2.400 178.490 176.094 -0.007 0.000 1.053 60 V CA 2.215 64.516 62.300 0.002 0.000 1.027 60 V CB -0.525 31.288 31.823 -0.015 0.000 0.646 60 V HN 0.526 nan 8.190 nan 0.000 0.447 61 L N 0.677 121.893 121.223 -0.012 0.000 2.093 61 L HA -0.043 4.298 4.340 0.001 0.000 0.208 61 L C 2.387 179.246 176.870 -0.019 0.000 1.085 61 L CA 2.343 57.161 54.840 -0.036 0.000 0.755 61 L CB -0.969 41.070 42.059 -0.034 0.000 0.904 61 L HN 0.220 nan 8.230 nan 0.000 0.435 62 A N -0.881 121.945 122.820 0.011 0.000 1.873 62 A HA -0.235 4.086 4.320 0.001 0.000 0.215 62 A C 2.334 179.931 177.584 0.022 0.000 1.186 62 A CA 1.632 53.685 52.037 0.026 0.000 0.616 62 A CB -0.671 18.354 19.000 0.043 0.000 0.823 62 A HN 0.576 nan 8.150 nan 0.000 0.442 63 E N -0.250 119.963 120.200 0.022 0.000 2.208 63 E HA -0.087 4.263 4.350 0.001 0.000 0.193 63 E C 2.013 178.617 176.600 0.007 0.000 0.988 63 E CA 0.980 57.392 56.400 0.019 0.000 0.828 63 E CB -0.008 29.707 29.700 0.026 0.000 0.763 63 E HN 0.565 nan 8.360 nan 0.000 0.478 64 S N 0.314 116.018 115.700 0.007 0.000 2.355 64 S HA -0.103 4.367 4.470 0.001 0.000 0.222 64 S C 1.881 176.535 174.600 0.090 0.000 1.031 64 S CA 1.028 59.246 58.200 0.029 0.000 0.993 64 S CB -0.117 63.075 63.200 -0.013 0.000 0.859 64 S HN 0.302 nan 8.310 nan 0.000 0.453 65 I N 1.296 121.901 120.570 0.059 0.000 2.353 65 I HA -0.045 4.126 4.170 0.001 0.000 0.248 65 I C 2.678 178.765 176.117 -0.050 0.000 1.119 65 I CA 1.015 62.392 61.300 0.128 0.000 1.417 65 I CB -0.826 37.220 38.000 0.076 0.000 1.078 65 I HN 0.349 nan 8.210 nan 0.000 0.421 66 G N 0.192 108.922 108.800 -0.117 0.000 2.422 66 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 66 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 66 G C 1.766 176.432 174.900 -0.389 0.000 1.146 66 G CA 0.865 45.766 45.100 -0.331 0.000 0.769 66 G HN 0.331 nan 8.290 nan 0.000 0.547 67 S N 0.109 115.721 115.700 -0.147 0.000 2.368 67 S HA -0.124 4.346 4.470 0.001 0.000 0.224 67 S C 2.659 177.220 174.600 -0.065 0.000 1.029 67 S CA 1.479 59.634 58.200 -0.074 0.000 0.988 67 S CB -0.275 62.913 63.200 -0.021 0.000 0.838 67 S HN 0.363 nan 8.310 nan 0.000 0.462 68 V N 1.307 121.174 119.914 -0.078 0.000 2.358 68 V HA -0.042 4.078 4.120 0.001 0.000 0.246 68 V C 2.527 178.565 176.094 -0.093 0.000 1.047 68 V CA 1.308 63.567 62.300 -0.067 0.000 1.035 68 V CB -1.662 30.044 31.823 -0.194 0.000 0.658 68 V HN 0.438 nan 8.190 nan 0.000 0.452 69 A N 1.717 124.376 122.820 -0.267 0.000 1.865 69 A HA -0.065 4.255 4.320 0.001 0.000 0.217 69 A C 2.448 179.972 177.584 -0.101 0.000 1.191 69 A CA 2.300 54.148 52.037 -0.316 0.000 0.623 69 A CB -1.582 16.812 19.000 -1.010 0.000 0.826 69 A HN 0.617 nan 8.150 nan 0.000 0.444 70 G N -1.759 106.897 108.800 -0.240 0.000 2.442 70 G HA2 -0.303 3.657 3.960 0.001 0.000 0.219 70 G HA3 -0.303 3.657 3.960 0.001 0.000 0.219 70 G C 1.560 176.647 174.900 0.311 0.000 1.141 70 G CA 1.421 46.738 45.100 0.362 0.000 0.763 70 G HN 0.638 nan 8.290 nan 0.000 0.554 71 Y N 1.205 121.552 120.300 0.077 0.000 2.163 71 Y HA 0.059 4.609 4.550 0.001 0.000 0.288 71 Y C 2.470 178.420 175.900 0.083 0.000 1.136 71 Y CA 1.055 59.188 58.100 0.055 0.000 1.147 71 Y CB -0.369 38.080 38.460 -0.018 0.000 0.987 71 Y HN 0.092 nan 8.280 nan 0.000 0.509 72 L N -0.776 120.386 121.223 -0.102 0.000 2.349 72 L HA -0.250 4.091 4.340 0.001 0.000 0.220 72 L C 1.801 178.753 176.870 0.136 0.000 1.130 72 L CA 0.840 55.599 54.840 -0.134 0.000 0.791 72 L CB -0.701 41.276 42.059 -0.137 0.000 0.918 72 L HN 0.368 nan 8.230 nan 0.000 0.444 73 C N -0.730 118.710 119.300 0.232 0.000 2.791 73 C HA 0.106 4.567 4.460 0.001 0.000 0.270 73 C C 1.570 176.602 174.990 0.071 0.000 1.257 73 C CA -0.120 59.027 59.018 0.215 0.000 1.699 73 C CB -1.080 26.842 27.740 0.303 0.000 1.904 73 C HN 0.510 nan 8.230 nan 0.000 0.603 74 T N -1.773 112.773 114.554 -0.014 0.000 2.948 74 T HA 0.604 4.955 4.350 0.001 0.000 0.285 74 T C -0.795 173.854 174.700 -0.086 0.000 1.019 74 T CA -0.439 61.641 62.100 -0.032 0.000 1.013 74 T CB 1.864 70.735 68.868 0.005 0.000 1.117 74 T HN 0.343 nan 8.240 nan 0.000 0.533 75 E N -0.584 119.589 120.200 -0.045 0.000 2.281 75 E HA 0.562 4.913 4.350 0.001 0.000 0.262 75 E C 0.963 177.551 176.600 -0.019 0.000 0.933 75 E CA -0.729 55.646 56.400 -0.043 0.000 0.809 75 E CB 1.577 31.263 29.700 -0.024 0.000 1.242 75 E HN 1.066 nan 8.360 nan 0.000 0.418 76 G N 1.636 110.428 108.800 -0.013 0.000 2.685 76 G HA2 -0.362 3.598 3.960 0.001 0.000 0.329 76 G HA3 -0.362 3.598 3.960 0.001 0.000 0.329 76 G C 0.555 175.477 174.900 0.037 0.000 1.271 76 G CA 0.513 45.618 45.100 0.010 0.000 1.003 76 G HN 0.591 nan 8.290 nan 0.000 0.549 77 E N 2.034 122.257 120.200 0.039 0.000 2.476 77 E HA 0.131 4.481 4.350 0.001 0.000 0.191 77 E C 1.583 178.225 176.600 0.070 0.000 1.064 77 E CA 0.250 56.684 56.400 0.056 0.000 0.866 77 E CB 0.038 29.760 29.700 0.037 0.000 0.952 77 E HN 0.635 nan 8.360 nan 0.000 0.492 78 Q N 1.041 120.880 119.800 0.065 0.000 2.535 78 Q HA 0.186 4.526 4.340 0.001 0.000 0.228 78 Q C 0.389 176.475 176.000 0.145 0.000 1.062 78 Q CA 0.446 56.293 55.803 0.073 0.000 0.967 78 Q CB 0.751 29.516 28.738 0.044 0.000 1.273 78 Q HN 0.024 nan 8.270 nan 0.000 0.554 79 K N -2.444 118.045 120.400 0.149 0.000 2.658 79 K HA 0.554 4.874 4.320 0.001 0.000 0.293 79 K C -1.285 175.415 176.600 0.166 0.000 1.026 79 K CA -0.811 55.612 56.287 0.226 0.000 0.871 79 K CB 0.774 33.362 32.500 0.146 0.000 1.524 79 K HN 0.411 nan 8.250 nan 0.000 0.400 80 V N -2.136 117.887 119.914 0.182 0.000 3.019 80 V HA 0.866 4.986 4.120 0.001 0.000 0.317 80 V C -0.861 175.298 176.094 0.108 0.000 1.094 80 V CA -0.762 61.629 62.300 0.153 0.000 1.000 80 V CB 1.716 33.658 31.823 0.199 0.000 1.060 80 V HN 0.631 nan 8.190 nan 0.000 0.443 81 V N 2.077 122.059 119.914 0.113 0.000 2.668 81 V HA 0.821 4.942 4.120 0.001 0.000 0.304 81 V C 0.516 176.672 176.094 0.104 0.000 1.071 81 V CA 0.404 62.757 62.300 0.087 0.000 0.894 81 V CB 1.317 33.185 31.823 0.075 0.000 1.008 81 V HN 1.585 nan 8.190 nan 0.000 0.425 82 G N 5.179 114.029 108.800 0.084 0.000 2.380 82 G HA2 0.375 4.335 3.960 0.001 0.000 0.242 82 G HA3 0.375 4.335 3.960 0.001 0.000 0.242 82 G C 0.292 175.241 174.900 0.082 0.000 1.298 82 G CA -0.030 45.124 45.100 0.089 0.000 0.878 82 G HN 0.846 nan 8.290 nan 0.000 0.542 83 L N 0.715 121.991 121.223 0.088 0.000 2.541 83 L HA 0.385 4.725 4.340 0.001 0.000 0.187 83 L C 0.871 177.771 176.870 0.050 0.000 1.098 83 L CA 0.338 55.218 54.840 0.066 0.000 0.846 83 L CB 0.246 42.343 42.059 0.064 0.000 1.151 83 L HN 0.592 nan 8.230 nan 0.000 0.492 84 E N 0.038 120.271 120.200 0.056 0.000 2.293 84 E HA 0.586 4.936 4.350 0.001 0.000 0.270 84 E C -1.460 175.174 176.600 0.056 0.000 0.879 84 E CA -0.538 55.889 56.400 0.044 0.000 0.756 84 E CB 2.806 32.523 29.700 0.028 0.000 1.208 84 E HN 0.071 nan 8.360 nan 0.000 0.428 85 I N 3.368 123.966 120.570 0.045 0.000 2.722 85 I HA 0.607 4.777 4.170 0.001 0.000 0.295 85 I C -2.098 174.036 176.117 0.028 0.000 1.161 85 I CA -0.291 61.037 61.300 0.047 0.000 1.032 85 I CB 1.831 39.861 38.000 0.051 0.000 1.244 85 I HN 0.758 nan 8.210 nan 0.000 0.421 86 N N 5.583 124.294 118.700 0.019 0.000 2.494 86 N HA 0.931 5.671 4.740 0.001 0.000 0.270 86 N C -1.767 173.724 175.510 -0.031 0.000 1.285 86 N CA -0.511 52.533 53.050 -0.010 0.000 0.812 86 N CB 2.215 40.694 38.487 -0.013 0.000 1.557 86 N HN 0.818 nan 8.380 nan 0.000 0.487 87 A N 0.667 123.431 122.820 -0.093 0.000 2.589 87 A HA 0.668 4.989 4.320 0.001 0.000 0.296 87 A C -1.749 175.653 177.584 -0.303 0.000 1.062 87 A CA -0.881 51.061 52.037 -0.159 0.000 0.686 87 A CB 1.002 19.920 19.000 -0.137 0.000 1.282 87 A HN 0.771 nan 8.150 nan 0.000 0.404 88 N N 1.571 120.124 118.700 -0.245 0.000 2.446 88 N HA 0.466 5.207 4.740 0.001 0.000 0.265 88 N C -1.317 174.075 175.510 -0.196 0.000 0.975 88 N CA -0.530 52.382 53.050 -0.231 0.000 0.928 88 N CB 0.868 39.292 38.487 -0.105 0.000 1.160 88 N HN 0.591 nan 8.380 nan 0.000 0.495 89 H N 1.850 120.911 119.070 -0.014 0.000 2.846 89 H HA 0.100 4.656 4.556 0.000 0.000 0.278 89 H C 1.078 176.393 175.328 -0.021 0.000 1.117 89 H CA -0.328 55.710 56.048 -0.017 0.000 1.406 89 H CB 0.578 30.334 29.762 -0.009 0.000 1.445 89 H HN 0.422 nan 8.280 nan 0.000 0.469 90 V N 1.156 121.112 119.914 0.070 0.000 3.565 90 V HA 0.323 4.443 4.120 0.001 0.000 0.260 90 V C 0.856 176.966 176.094 0.027 0.000 1.231 90 V CA 0.326 62.643 62.300 0.029 0.000 1.100 90 V CB 0.382 32.204 31.823 -0.002 0.000 0.807 90 V HN 0.474 nan 8.190 nan 0.000 0.454 91 R N 0.960 121.478 120.500 0.031 0.000 2.536 91 R HA 0.460 4.801 4.340 0.001 0.000 0.269 91 R C -0.611 175.700 176.300 0.017 0.000 1.113 91 R CA 0.315 56.427 56.100 0.021 0.000 0.948 91 R CB 2.229 32.540 30.300 0.018 0.000 1.237 91 R HN 0.514 nan 8.270 nan 0.000 0.441 92 S N 1.994 117.700 115.700 0.010 0.000 2.603 92 S HA 0.752 5.222 4.470 0.001 0.000 0.268 92 S C -0.105 174.502 174.600 0.011 0.000 1.317 92 S CA -0.557 57.644 58.200 0.001 0.000 1.012 92 S CB 1.804 65.002 63.200 -0.002 0.000 0.926 92 S HN 0.678 nan 8.310 nan 0.000 0.539 93 A N 0.895 123.721 122.820 0.010 0.000 2.454 93 A HA 0.786 5.107 4.320 0.001 0.000 0.302 93 A C 0.484 178.079 177.584 0.018 0.000 1.079 93 A CA -1.086 50.962 52.037 0.019 0.000 0.731 93 A CB 1.230 20.244 19.000 0.022 0.000 1.299 93 A HN 1.048 nan 8.150 nan 0.000 0.413 94 R N 0.384 120.897 120.500 0.021 0.000 2.555 94 R HA 0.302 4.643 4.340 0.001 0.000 0.312 94 R C 0.005 176.316 176.300 0.019 0.000 0.938 94 R CA 0.565 56.678 56.100 0.021 0.000 1.112 94 R CB 0.361 30.674 30.300 0.022 0.000 1.535 94 R HN 0.783 nan 8.270 nan 0.000 0.525 95 E N -0.029 120.183 120.200 0.020 0.000 2.456 95 E HA 0.517 4.867 4.350 0.001 0.000 0.278 95 E C -0.179 176.433 176.600 0.020 0.000 1.034 95 E CA -0.891 55.520 56.400 0.018 0.000 0.846 95 E CB 0.955 30.665 29.700 0.016 0.000 1.460 95 E HN 0.061 nan 8.360 nan 0.000 0.463 96 G N 0.511 109.321 108.800 0.017 0.000 2.575 96 G HA2 -0.277 3.683 3.960 0.001 0.000 0.267 96 G HA3 -0.277 3.683 3.960 0.001 0.000 0.267 96 G C -0.651 174.259 174.900 0.017 0.000 1.264 96 G CA 0.292 45.402 45.100 0.017 0.000 0.935 96 G HN 0.640 nan 8.290 nan 0.000 0.568 97 R N -0.895 119.617 120.500 0.020 0.000 2.740 97 R HA 0.638 4.978 4.340 0.001 0.000 0.282 97 R C 0.126 176.445 176.300 0.033 0.000 0.969 97 R CA -0.412 55.699 56.100 0.019 0.000 0.918 97 R CB 2.250 32.557 30.300 0.011 0.000 1.175 97 R HN 1.003 nan 8.270 nan 0.000 0.464 98 V N -0.782 119.153 119.914 0.034 0.000 2.713 98 V HA 0.623 4.743 4.120 0.001 0.000 0.307 98 V C -0.203 175.930 176.094 0.065 0.000 1.052 98 V CA -0.986 61.349 62.300 0.060 0.000 0.967 98 V CB 1.698 33.552 31.823 0.052 0.000 1.019 98 V HN 0.750 nan 8.190 nan 0.000 0.459 99 R N 1.834 122.407 120.500 0.122 0.000 2.437 99 R HA 0.669 5.010 4.340 0.001 0.000 0.310 99 R C -0.077 176.337 176.300 0.190 0.000 0.955 99 R CA -0.189 55.989 56.100 0.130 0.000 0.851 99 R CB 1.587 31.966 30.300 0.132 0.000 1.161 99 R HN 1.163 nan 8.270 nan 0.000 0.446 100 G N 2.809 111.679 108.800 0.116 0.000 2.335 100 G HA2 0.407 4.367 3.960 0.001 0.000 0.314 100 G HA3 0.407 4.367 3.960 0.001 0.000 0.314 100 G C -0.901 174.095 174.900 0.160 0.000 1.129 100 G CA -0.432 44.741 45.100 0.122 0.000 0.912 100 G HN 0.407 nan 8.290 nan 0.000 0.443 101 V N 2.805 122.860 119.914 0.235 0.000 2.318 101 V HA 0.239 4.359 4.120 0.001 0.000 0.271 101 V C 0.197 176.413 176.094 0.203 0.000 1.030 101 V CA -0.973 61.466 62.300 0.232 0.000 0.844 101 V CB 0.893 32.904 31.823 0.313 0.000 1.015 101 V HN 0.827 nan 8.190 nan 0.000 0.460 102 C N 7.186 126.599 119.300 0.188 0.000 2.330 102 C HA 0.705 5.165 4.460 0.001 0.000 0.344 102 C C -0.000 175.164 174.990 0.291 0.000 1.273 102 C CA -0.550 58.599 59.018 0.218 0.000 1.879 102 C CB -0.314 27.518 27.740 0.154 0.000 2.376 102 C HN 0.967 nan 8.230 nan 0.000 0.534 103 K N 6.363 126.968 120.400 0.342 0.000 2.469 103 K HA 0.566 4.886 4.320 0.001 0.000 0.254 103 K C -2.827 173.962 176.600 0.315 0.000 0.939 103 K CA -1.377 55.093 56.287 0.305 0.000 0.812 103 K CB 2.518 35.118 32.500 0.166 0.000 1.301 103 K HN 0.485 nan 8.250 nan 0.000 0.433 104 P HA 0.160 nan 4.420 nan 0.000 0.285 104 P C -0.094 177.085 177.300 -0.201 0.000 1.259 104 P CA -0.306 62.579 63.100 -0.358 0.000 0.794 104 P CB 1.066 32.319 31.700 -0.745 0.000 0.940 105 L N 1.709 122.822 121.223 -0.182 0.000 2.354 105 L HA 0.149 4.489 4.340 0.001 0.000 0.212 105 L C 0.647 177.492 176.870 -0.041 0.000 1.091 105 L CA 0.778 55.577 54.840 -0.069 0.000 0.828 105 L CB -0.145 41.904 42.059 -0.018 0.000 0.973 105 L HN 0.590 nan 8.230 nan 0.000 0.461 106 H N -0.623 118.282 119.070 -0.276 0.000 3.155 106 H HA 0.373 4.929 4.556 0.001 0.000 0.328 106 H C -1.557 173.571 175.328 -0.334 0.000 1.059 106 H CA -0.557 55.345 56.048 -0.243 0.000 1.378 106 H CB 0.794 30.465 29.762 -0.152 0.000 1.998 106 H HN -0.146 nan 8.280 nan 0.000 0.480 107 L N 5.450 126.156 121.223 -0.861 0.000 2.301 107 L HA 0.600 4.940 4.340 0.001 0.000 0.278 107 L C 0.850 177.306 176.870 -0.691 0.000 1.022 107 L CA -0.343 54.092 54.840 -0.675 0.000 0.854 107 L CB 1.265 43.034 42.059 -0.484 0.000 1.226 107 L HN 0.791 nan 8.230 nan 0.000 0.429 108 G N 0.243 108.754 108.800 -0.483 0.000 2.642 108 G HA2 0.258 4.218 3.960 0.001 0.000 0.291 108 G HA3 0.258 4.218 3.960 0.001 0.000 0.291 108 G C 0.642 175.472 174.900 -0.117 0.000 1.345 108 G CA -0.007 44.960 45.100 -0.222 0.000 1.043 108 G HN 0.457 nan 8.290 nan 0.000 0.528 109 S N -1.586 114.077 115.700 -0.061 0.000 2.421 109 S HA 0.000 4.471 4.470 0.001 0.000 0.224 109 S C 1.996 176.535 174.600 -0.102 0.000 1.035 109 S CA 0.903 59.063 58.200 -0.066 0.000 0.953 109 S CB -0.141 63.033 63.200 -0.043 0.000 0.810 109 S HN 0.508 nan 8.310 nan 0.000 0.497 110 R N -0.654 119.751 120.500 -0.157 0.000 2.335 110 R HA 0.220 4.560 4.340 0.001 0.000 0.210 110 R C -0.366 175.452 176.300 -0.803 0.000 0.892 110 R CA 0.114 55.962 56.100 -0.420 0.000 1.048 110 R CB 0.273 30.320 30.300 -0.422 0.000 1.067 110 R HN 0.444 nan 8.270 nan 0.000 0.524 111 H N -0.810 118.286 119.070 0.042 0.000 3.042 111 H HA 0.302 4.858 4.556 0.000 0.000 0.346 111 H C -1.111 174.236 175.328 0.031 0.000 1.294 111 H CA -0.721 55.362 56.048 0.058 0.000 1.141 111 H CB 1.513 31.315 29.762 0.067 0.000 1.872 111 H HN 0.034 nan 8.280 nan 0.000 0.541 112 Q N 0.515 120.417 119.800 0.170 0.000 2.451 112 Q HA 0.668 5.008 4.340 0.001 0.000 0.281 112 Q C -1.178 174.822 176.000 -0.001 0.000 1.099 112 Q CA -1.130 54.661 55.803 -0.019 0.000 0.806 112 Q CB 3.685 32.395 28.738 -0.046 0.000 1.419 112 Q HN 0.221 nan 8.270 nan 0.000 0.427 113 V N 1.216 121.017 119.914 -0.189 0.000 2.447 113 V HA 0.421 4.541 4.120 0.001 0.000 0.292 113 V C -1.520 174.460 176.094 -0.188 0.000 1.021 113 V CA -0.725 61.539 62.300 -0.059 0.000 0.850 113 V CB 0.669 32.499 31.823 0.012 0.000 1.005 113 V HN 0.645 nan 8.190 nan 0.000 0.426 114 W N 2.598 123.939 121.300 0.068 0.000 2.570 114 W HA 0.732 5.393 4.660 0.000 0.000 0.337 114 W C 0.083 176.636 176.519 0.056 0.000 1.067 114 W CA -0.483 56.901 57.345 0.064 0.000 1.229 114 W CB 1.464 30.972 29.460 0.081 0.000 1.355 114 W HN 0.496 nan 8.180 nan 0.000 0.555 115 Q N 2.345 122.335 119.800 0.317 0.000 2.330 115 Q HA 0.636 4.977 4.340 0.001 0.000 0.269 115 Q C -1.611 174.507 176.000 0.197 0.000 1.022 115 Q CA -0.655 55.265 55.803 0.195 0.000 0.796 115 Q CB 1.164 29.977 28.738 0.126 0.000 1.271 115 Q HN 0.489 nan 8.270 nan 0.000 0.450 116 I N 2.984 123.637 120.570 0.138 0.000 2.436 116 I HA 0.311 4.482 4.170 0.001 0.000 0.289 116 I C -0.732 175.416 176.117 0.052 0.000 1.010 116 I CA -0.290 61.079 61.300 0.114 0.000 1.098 116 I CB 2.069 40.125 38.000 0.093 0.000 1.266 116 I HN 0.590 nan 8.210 nan 0.000 0.434 117 E N 6.444 126.677 120.200 0.053 0.000 2.145 117 E HA 0.571 4.921 4.350 0.001 0.000 0.270 117 E C -0.910 175.579 176.600 -0.185 0.000 0.906 117 E CA -0.509 55.816 56.400 -0.125 0.000 0.761 117 E CB 2.137 31.780 29.700 -0.094 0.000 1.116 117 E HN 0.439 nan 8.360 nan 0.000 0.408 118 I N 4.149 124.535 120.570 -0.306 0.000 2.321 118 I HA 0.318 4.489 4.170 0.001 0.000 0.291 118 I C -0.736 175.201 176.117 -0.300 0.000 0.998 118 I CA -0.541 60.664 61.300 -0.158 0.000 1.227 118 I CB 0.353 38.322 38.000 -0.053 0.000 1.368 118 I HN 0.356 nan 8.210 nan 0.000 0.466 119 F N 3.545 123.517 119.950 0.037 0.000 2.522 119 F HA 0.342 4.869 4.527 0.001 0.000 0.324 119 F C 0.431 176.247 175.800 0.026 0.000 1.077 119 F CA -1.022 56.999 58.000 0.033 0.000 0.944 119 F CB 1.044 40.064 39.000 0.034 0.000 1.175 119 F HN 0.452 nan 8.300 nan 0.000 0.468 120 D N -0.299 120.228 120.400 0.213 0.000 2.433 120 D HA 0.093 4.733 4.640 0.001 0.000 0.255 120 D C 0.767 177.139 176.300 0.120 0.000 1.226 120 D CA -0.533 53.542 54.000 0.126 0.000 1.015 120 D CB 0.241 41.093 40.800 0.087 0.000 1.091 120 D HN 0.769 nan 8.370 nan 0.000 0.527 121 E N -0.749 119.496 120.200 0.075 0.000 2.401 121 E HA -0.173 4.177 4.350 0.001 0.000 0.199 121 E C 0.672 177.298 176.600 0.044 0.000 1.023 121 E CA 0.588 57.019 56.400 0.052 0.000 0.859 121 E CB -0.237 29.484 29.700 0.036 0.000 0.780 121 E HN 0.187 nan 8.360 nan 0.000 0.523 122 K N 0.113 120.547 120.400 0.057 0.000 2.387 122 K HA 0.136 4.456 4.320 0.001 0.000 0.198 122 K C 1.033 177.665 176.600 0.053 0.000 1.022 122 K CA 0.520 56.834 56.287 0.046 0.000 1.128 122 K CB 0.838 33.365 32.500 0.045 0.000 0.853 122 K HN 0.339 nan 8.250 nan 0.000 0.523 123 G N 2.053 110.897 108.800 0.073 0.000 2.143 123 G HA2 -0.317 3.643 3.960 0.001 0.000 0.249 123 G HA3 -0.317 3.643 3.960 0.001 0.000 0.249 123 G C -0.147 174.888 174.900 0.224 0.000 0.981 123 G CA -0.039 45.097 45.100 0.062 0.000 0.665 123 G HN 0.315 nan 8.290 nan 0.000 0.528 124 R N -0.500 120.145 120.500 0.242 0.000 2.308 124 R HA 0.520 4.860 4.340 0.001 0.000 0.305 124 R C 0.332 176.786 176.300 0.257 0.000 1.053 124 R CA -0.902 55.339 56.100 0.236 0.000 0.957 124 R CB 1.196 31.569 30.300 0.122 0.000 1.022 124 R HN 0.213 nan 8.270 nan 0.000 0.461 125 L N 3.249 124.567 121.223 0.158 0.000 2.500 125 L HA 0.007 4.347 4.340 0.001 0.000 0.272 125 L C 0.068 176.867 176.870 -0.119 0.000 1.149 125 L CA 0.500 55.220 54.840 -0.199 0.000 0.897 125 L CB 0.547 42.499 42.059 -0.179 0.000 1.178 125 L HN 0.792 nan 8.230 nan 0.000 0.473 126 C N 3.144 122.353 119.300 -0.152 0.000 2.689 126 C HA 0.339 4.799 4.460 0.001 0.000 0.336 126 C C 0.654 175.627 174.990 -0.029 0.000 1.304 126 C CA -0.407 58.581 59.018 -0.051 0.000 1.860 126 C CB -0.340 27.392 27.740 -0.014 0.000 2.405 126 C HN 0.865 nan 8.230 nan 0.000 0.557 127 C N 0.737 119.987 119.300 -0.083 0.000 2.701 127 C HA 0.669 5.129 4.460 0.001 0.000 0.336 127 C C -0.622 174.310 174.990 -0.096 0.000 1.123 127 C CA -0.282 58.725 59.018 -0.018 0.000 1.326 127 C CB 0.706 28.499 27.740 0.088 0.000 1.833 127 C HN 0.372 nan 8.230 nan 0.000 0.473 128 S N 3.541 119.195 115.700 -0.077 0.000 2.478 128 S HA 0.792 5.262 4.470 0.001 0.000 0.312 128 S C -0.629 173.945 174.600 -0.044 0.000 1.094 128 S CA -0.132 58.024 58.200 -0.073 0.000 1.081 128 S CB 1.195 64.355 63.200 -0.066 0.000 1.007 128 S HN 1.089 nan 8.310 nan 0.000 0.475 129 S N 3.316 119.010 115.700 -0.011 0.000 2.570 129 S HA 0.790 5.260 4.470 0.001 0.000 0.286 129 S C -1.404 173.225 174.600 0.048 0.000 1.099 129 S CA -0.785 57.421 58.200 0.011 0.000 0.913 129 S CB 1.087 64.302 63.200 0.026 0.000 1.085 129 S HN 0.711 nan 8.310 nan 0.000 0.480 130 R N 1.554 122.086 120.500 0.052 0.000 2.561 130 R HA 0.672 5.012 4.340 0.001 0.000 0.297 130 R C -1.622 174.741 176.300 0.105 0.000 0.969 130 R CA -0.524 55.627 56.100 0.084 0.000 0.879 130 R CB 1.554 31.888 30.300 0.055 0.000 1.178 130 R HN 0.544 nan 8.270 nan 0.000 0.445 131 L N 1.515 122.840 121.223 0.171 0.000 2.333 131 L HA 0.621 4.961 4.340 0.001 0.000 0.280 131 L C -0.980 176.028 176.870 0.230 0.000 1.004 131 L CA 0.146 55.097 54.840 0.186 0.000 0.820 131 L CB 2.332 44.511 42.059 0.199 0.000 1.247 131 L HN 0.597 nan 8.230 nan 0.000 0.416 132 T N 3.419 118.073 114.554 0.166 0.000 2.756 132 T HA 0.606 4.957 4.350 0.001 0.000 0.290 132 T C -0.015 174.794 174.700 0.181 0.000 0.985 132 T CA -0.367 61.826 62.100 0.155 0.000 0.955 132 T CB 0.881 69.796 68.868 0.078 0.000 0.930 132 T HN 0.796 nan 8.240 nan 0.000 0.451 133 T N 0.032 114.733 114.554 0.246 0.000 2.938 133 T HA 0.870 5.220 4.350 0.001 0.000 0.285 133 T C -0.575 174.294 174.700 0.281 0.000 1.028 133 T CA -1.137 61.114 62.100 0.252 0.000 1.005 133 T CB 1.826 70.883 68.868 0.315 0.000 1.157 133 T HN 0.645 nan 8.240 nan 0.000 0.550 134 A N 1.183 124.158 122.820 0.257 0.000 2.359 134 A HA 0.700 5.020 4.320 0.001 0.000 0.303 134 A C -0.379 177.275 177.584 0.116 0.000 1.066 134 A CA -0.997 51.206 52.037 0.278 0.000 0.730 134 A CB 0.581 19.782 19.000 0.336 0.000 1.211 134 A HN 0.886 nan 8.150 nan 0.000 0.439 135 I N 2.959 123.533 120.570 0.007 0.000 2.416 135 I HA 0.217 4.387 4.170 0.001 0.000 0.288 135 I C -0.308 175.806 176.117 -0.004 0.000 1.051 135 I CA 0.209 61.517 61.300 0.014 0.000 1.375 135 I CB 0.646 38.633 38.000 -0.023 0.000 1.407 135 I HN 0.491 nan 8.210 nan 0.000 0.516 136 L N 5.956 127.200 121.223 0.035 0.000 2.330 136 L HA 0.499 4.839 4.340 0.001 0.000 0.271 136 L C 0.215 177.102 176.870 0.028 0.000 1.013 136 L CA -0.918 53.939 54.840 0.029 0.000 0.816 136 L CB 1.514 43.599 42.059 0.043 0.000 1.287 136 L HN 0.512 nan 8.230 nan 0.000 0.435 137 E N 0.000 120.211 120.200 0.019 0.000 2.725 137 E HA 0.000 4.350 4.350 0.001 0.000 0.291 137 E CA 0.000 56.411 56.400 0.019 0.000 0.976 137 E CB 0.000 29.706 29.700 0.009 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440