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 2q4i_1_B DATA FIRST_RESID 20 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.581 176.600 -0.032 0.000 0.988 20 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 20 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 21 V N 2.023 121.928 119.914 -0.015 0.000 2.567 21 V HA 0.248 4.368 4.120 0.001 0.000 0.289 21 V C -0.416 175.666 176.094 -0.019 0.000 1.049 21 V CA -0.279 62.012 62.300 -0.014 0.000 0.969 21 V CB 1.351 33.209 31.823 0.058 0.000 0.995 21 V HN 0.672 nan 8.190 nan 0.000 0.471 22 Q N 3.379 123.152 119.800 -0.047 0.000 2.454 22 Q HA 0.336 4.676 4.340 0.001 0.000 0.255 22 Q C -0.687 175.270 176.000 -0.071 0.000 1.034 22 Q CA -0.304 55.463 55.803 -0.059 0.000 0.736 22 Q CB 1.715 30.401 28.738 -0.088 0.000 1.210 22 Q HN 0.696 nan 8.270 nan 0.000 0.500 23 E N 2.087 122.251 120.200 -0.060 0.000 2.366 23 E HA 0.127 4.477 4.350 0.001 0.000 0.266 23 E C -0.850 175.685 176.600 -0.109 0.000 1.015 23 E CA 0.019 56.349 56.400 -0.117 0.000 0.906 23 E CB 0.691 30.330 29.700 -0.102 0.000 0.979 23 E HN 0.195 nan 8.360 nan 0.000 0.443 24 L N 2.801 123.946 121.223 -0.131 0.000 2.406 24 L HA 0.309 4.649 4.340 0.001 0.000 0.270 24 L C -0.966 175.864 176.870 -0.066 0.000 0.982 24 L CA -0.192 54.591 54.840 -0.095 0.000 0.843 24 L CB 1.841 43.803 42.059 -0.162 0.000 1.225 24 L HN 0.273 nan 8.230 nan 0.000 0.412 25 S N 3.232 118.896 115.700 -0.059 0.000 2.608 25 S HA 0.941 5.412 4.470 0.001 0.000 0.291 25 S C -0.753 173.841 174.600 -0.010 0.000 1.146 25 S CA -0.341 57.754 58.200 -0.176 0.000 1.043 25 S CB 1.818 64.874 63.200 -0.240 0.000 1.037 25 S HN 0.720 nan 8.310 nan 0.000 0.520 26 V N 0.280 120.159 119.914 -0.058 0.000 3.147 26 V HA 0.653 4.774 4.120 0.001 0.000 0.306 26 V C -2.158 174.060 176.094 0.207 0.000 1.209 26 V CA -0.983 61.436 62.300 0.199 0.000 1.023 26 V CB 1.188 33.197 31.823 0.310 0.000 1.059 26 V HN 0.781 nan 8.190 nan 0.000 0.435 27 Y N 0.795 121.343 120.300 0.412 0.000 2.341 27 Y HA 0.620 5.171 4.550 0.001 0.000 0.337 27 Y C 0.418 176.550 175.900 0.386 0.000 1.014 27 Y CA -0.227 58.132 58.100 0.431 0.000 1.111 27 Y CB 1.935 40.606 38.460 0.352 0.000 1.194 27 Y HN 0.876 nan 8.280 nan 0.000 0.462 28 E N 5.238 125.755 120.200 0.528 0.000 2.121 28 E HA 0.324 4.675 4.350 0.001 0.000 0.255 28 E C -1.213 175.567 176.600 0.299 0.000 0.906 28 E CA -0.343 56.273 56.400 0.360 0.000 0.745 28 E CB 0.383 30.299 29.700 0.360 0.000 1.155 28 E HN 0.548 nan 8.360 nan 0.000 0.424 29 I N 3.845 124.603 120.570 0.313 0.000 2.325 29 I HA 0.159 4.329 4.170 0.001 0.000 0.291 29 I C 0.181 176.390 176.117 0.154 0.000 1.019 29 I CA -0.601 60.835 61.300 0.226 0.000 1.302 29 I CB 0.861 39.020 38.000 0.265 0.000 1.401 29 I HN 0.446 nan 8.210 nan 0.000 0.485 30 N N 6.027 124.777 118.700 0.083 0.000 2.485 30 N HA 0.154 4.894 4.740 0.001 0.000 0.243 30 N C 0.194 175.723 175.510 0.032 0.000 0.987 30 N CA -0.138 52.937 53.050 0.042 0.000 0.940 30 N CB 0.839 39.321 38.487 -0.007 0.000 1.122 30 N HN 0.483 nan 8.380 nan 0.000 0.509 31 E N 3.615 123.840 120.200 0.042 0.000 2.465 31 E HA 0.170 4.520 4.350 0.001 0.000 0.195 31 E C 0.107 176.708 176.600 0.001 0.000 1.028 31 E CA -0.331 56.085 56.400 0.026 0.000 0.899 31 E CB 0.280 30.010 29.700 0.050 0.000 1.032 31 E HN 0.426 nan 8.360 nan 0.000 0.468 32 L N 1.500 122.719 121.223 -0.008 0.000 4.001 32 L HA -0.245 4.095 4.340 0.001 0.000 0.413 32 L C -0.130 176.704 176.870 -0.061 0.000 1.185 32 L CA 1.615 56.436 54.840 -0.032 0.000 0.963 32 L CB -2.338 39.700 42.059 -0.036 0.000 1.976 32 L HN 0.418 nan 8.230 nan 0.000 0.939 33 D N -2.213 118.157 120.400 -0.050 0.000 2.440 33 D HA 0.182 4.823 4.640 0.001 0.000 0.216 33 D C 1.175 177.424 176.300 -0.084 0.000 1.150 33 D CA -0.215 53.736 54.000 -0.082 0.000 0.832 33 D CB 0.229 41.008 40.800 -0.033 0.000 0.992 33 D HN 0.389 nan 8.370 nan 0.000 0.502 34 R N -0.170 120.304 120.500 -0.044 0.000 2.700 34 R HA 0.217 4.558 4.340 0.001 0.000 0.399 34 R C -0.468 175.935 176.300 0.171 0.000 1.115 34 R CA -0.600 55.547 56.100 0.079 0.000 1.058 34 R CB -0.442 29.895 30.300 0.062 0.000 1.389 34 R HN 0.112 nan 8.270 nan 0.000 0.582 35 H N -1.077 117.995 119.070 0.002 0.000 2.884 35 H HA -0.197 4.359 4.556 0.001 0.000 0.289 35 H C -0.269 175.067 175.328 0.014 0.000 1.142 35 H CA 1.188 57.239 56.048 0.005 0.000 1.158 35 H CB -1.342 28.421 29.762 0.001 0.000 1.325 35 H HN 0.168 nan 8.280 nan 0.000 0.366 36 S N 0.762 116.513 115.700 0.085 0.000 2.513 36 S HA 0.491 4.962 4.470 0.001 0.000 0.299 36 S C -2.513 172.108 174.600 0.037 0.000 1.087 36 S CA -1.533 56.715 58.200 0.079 0.000 1.012 36 S CB 1.430 64.685 63.200 0.092 0.000 1.044 36 S HN 0.148 nan 8.310 nan 0.000 0.485 37 P HA 0.259 nan 4.420 nan 0.000 0.282 37 P C -1.101 176.256 177.300 0.096 0.000 1.262 37 P CA -0.504 62.635 63.100 0.065 0.000 0.773 37 P CB 0.690 32.394 31.700 0.006 0.000 0.879 38 K N 4.053 124.521 120.400 0.112 0.000 2.270 38 K HA 0.318 4.638 4.320 0.001 0.000 0.276 38 K C -0.459 176.223 176.600 0.137 0.000 1.023 38 K CA -0.174 56.178 56.287 0.109 0.000 0.955 38 K CB 0.009 32.563 32.500 0.091 0.000 0.975 38 K HN 0.400 nan 8.250 nan 0.000 0.471 39 I N 6.174 126.827 120.570 0.138 0.000 2.355 39 I HA 0.221 4.392 4.170 0.001 0.000 0.288 39 I C -0.598 175.603 176.117 0.140 0.000 0.999 39 I CA -0.778 60.633 61.300 0.186 0.000 1.163 39 I CB 1.104 39.219 38.000 0.192 0.000 1.316 39 I HN 0.389 nan 8.210 nan 0.000 0.454 40 L N 6.619 127.937 121.223 0.158 0.000 2.287 40 L HA 0.361 4.702 4.340 0.001 0.000 0.280 40 L C -0.112 176.837 176.870 0.131 0.000 1.055 40 L CA -0.576 54.335 54.840 0.118 0.000 0.863 40 L CB 0.684 42.810 42.059 0.113 0.000 1.245 40 L HN 0.440 nan 8.230 nan 0.000 0.432 41 K N 2.940 123.392 120.400 0.086 0.000 2.299 41 K HA 0.283 4.603 4.320 0.001 0.000 0.268 41 K C 0.284 176.909 176.600 0.041 0.000 1.075 41 K CA -0.052 56.270 56.287 0.058 0.000 0.936 41 K CB 0.434 32.929 32.500 -0.010 0.000 1.228 41 K HN 0.363 nan 8.250 nan 0.000 0.454 42 N N 1.952 120.690 118.700 0.063 0.000 2.145 42 N HA 0.099 4.840 4.740 0.001 0.000 0.219 42 N C -0.312 175.238 175.510 0.067 0.000 1.266 42 N CA -0.129 52.957 53.050 0.059 0.000 0.902 42 N CB 0.795 39.327 38.487 0.075 0.000 1.078 42 N HN 0.489 nan 8.380 nan 0.000 0.513 43 A N 1.199 124.059 122.820 0.066 0.000 2.466 43 A HA 0.180 4.500 4.320 0.001 0.000 0.238 43 A C 1.334 178.945 177.584 0.045 0.000 1.074 43 A CA -0.405 51.692 52.037 0.101 0.000 0.774 43 A CB -0.234 18.805 19.000 0.064 0.000 1.015 43 A HN 0.314 nan 8.150 nan 0.000 0.498 44 F N 1.904 121.862 119.950 0.014 0.000 2.154 44 F HA -0.092 4.435 4.527 0.001 0.000 0.301 44 F C 1.292 177.089 175.800 -0.005 0.000 1.087 44 F CA 0.808 58.812 58.000 0.006 0.000 1.274 44 F CB -0.921 38.084 39.000 0.008 0.000 1.009 44 F HN 0.454 nan 8.300 nan 0.000 0.485 45 S N 1.204 116.010 115.700 -1.488 0.000 2.652 45 S HA 0.489 4.960 4.470 0.001 0.000 0.270 45 S C -0.093 174.193 174.600 -0.523 0.000 1.243 45 S CA -1.054 56.458 58.200 -1.147 0.000 0.999 45 S CB 1.359 63.674 63.200 -1.475 0.000 0.973 45 S HN 0.338 nan 8.310 nan 0.000 0.544 49 G N 1.048 109.950 108.800 0.170 0.000 2.608 49 G HA2 0.540 4.500 3.960 0.001 0.000 0.291 49 G HA3 0.540 4.500 3.960 0.001 0.000 0.291 49 G C -2.136 172.870 174.900 0.177 0.000 1.425 49 G CA -1.103 44.101 45.100 0.173 0.000 0.787 49 G HN 0.711 nan 8.290 nan 0.000 0.484 50 L N 0.912 122.254 121.223 0.198 0.000 2.578 50 L HA 0.411 4.751 4.340 0.001 0.000 0.279 50 L C 1.514 178.480 176.870 0.161 0.000 1.227 50 L CA 2.847 57.773 54.840 0.143 0.000 0.900 50 L CB 0.598 42.727 42.059 0.117 0.000 1.144 50 L HN 1.931 nan 8.230 nan 0.000 0.496 51 G N 2.408 111.287 108.800 0.131 0.000 2.339 51 G HA2 -0.206 3.755 3.960 0.001 0.000 0.209 51 G HA3 -0.206 3.755 3.960 0.001 0.000 0.209 51 G C -0.004 174.978 174.900 0.137 0.000 1.015 51 G CA 0.001 45.178 45.100 0.127 0.000 0.635 51 G HN 0.622 nan 8.290 nan 0.000 0.499 52 D N 1.224 121.723 120.400 0.165 0.000 2.350 52 D HA 0.603 5.244 4.640 0.001 0.000 0.249 52 D C 0.461 176.894 176.300 0.222 0.000 1.119 52 D CA 0.408 54.538 54.000 0.216 0.000 0.886 52 D CB 1.411 42.418 40.800 0.345 0.000 1.195 52 D HN 0.378 nan 8.370 nan 0.000 0.437 53 L N 1.104 122.461 121.223 0.222 0.000 2.386 53 L HA 0.477 4.818 4.340 0.001 0.000 0.271 53 L C -0.560 176.447 176.870 0.228 0.000 0.993 53 L CA -1.018 53.949 54.840 0.211 0.000 0.819 53 L CB 2.375 44.526 42.059 0.154 0.000 1.294 53 L HN -0.007 nan 8.230 nan 0.000 0.414 54 V N 2.994 123.046 119.914 0.229 0.000 2.320 54 V HA 0.281 4.401 4.120 0.001 0.000 0.268 54 V C -2.294 173.921 176.094 0.201 0.000 1.021 54 V CA -1.470 60.947 62.300 0.194 0.000 0.813 54 V CB 1.100 33.003 31.823 0.134 0.000 1.054 54 V HN 0.537 nan 8.190 nan 0.000 0.444 55 P HA 0.391 nan 4.420 nan 0.000 0.269 55 P C -0.722 176.679 177.300 0.168 0.000 1.215 55 P CA 0.178 63.345 63.100 0.111 0.000 0.780 55 P CB 0.444 32.170 31.700 0.043 0.000 0.898 56 F N -1.960 117.942 119.950 -0.080 0.000 2.713 56 F HA 0.769 5.297 4.527 0.001 0.000 0.311 56 F C -1.409 174.331 175.800 -0.100 0.000 1.141 56 F CA -0.845 57.092 58.000 -0.105 0.000 0.939 56 F CB 1.433 40.320 39.000 -0.188 0.000 1.325 56 F HN 0.282 nan 8.300 nan 0.000 0.453 57 T N 1.941 116.484 114.554 -0.017 0.000 3.395 57 T HA 0.453 4.804 4.350 0.001 0.000 0.330 57 T C -1.958 172.769 174.700 0.044 0.000 1.076 57 T CA -0.566 61.472 62.100 -0.102 0.000 1.070 57 T CB 0.683 69.473 68.868 -0.130 0.000 1.119 57 T HN 0.837 nan 8.240 nan 0.000 0.462 58 N N 2.790 121.526 118.700 0.059 0.000 2.619 58 N HA 0.565 5.306 4.740 0.001 0.000 0.294 58 N C -0.718 174.788 175.510 -0.006 0.000 1.279 58 N CA -0.792 52.286 53.050 0.046 0.000 0.867 58 N CB 1.460 39.991 38.487 0.073 0.000 1.329 58 N HN 0.580 nan 8.380 nan 0.000 0.557 59 K N 0.373 120.776 120.400 0.006 0.000 2.118 59 K HA 0.454 4.774 4.320 0.001 0.000 0.264 59 K C -0.784 175.759 176.600 -0.096 0.000 1.000 59 K CA -0.564 55.673 56.287 -0.083 0.000 0.929 59 K CB 1.037 33.480 32.500 -0.095 0.000 1.021 59 K HN 0.223 nan 8.250 nan 0.000 0.463 60 L N 2.785 123.850 121.223 -0.263 0.000 2.362 60 L HA 0.442 4.783 4.340 0.001 0.000 0.275 60 L C -1.713 174.982 176.870 -0.291 0.000 0.998 60 L CA -0.398 54.342 54.840 -0.168 0.000 0.820 60 L CB 0.981 42.897 42.059 -0.238 0.000 1.270 60 L HN 0.503 nan 8.230 nan 0.000 0.415 61 Y N 0.872 121.244 120.300 0.120 0.000 2.536 61 Y HA 0.587 5.137 4.550 0.001 0.000 0.347 61 Y C 0.585 176.617 175.900 0.220 0.000 1.000 61 Y CA -0.696 57.491 58.100 0.145 0.000 1.051 61 Y CB 1.902 40.447 38.460 0.140 0.000 1.259 61 Y HN 0.701 nan 8.280 nan 0.000 0.468 62 T N -1.881 112.901 114.554 0.380 0.000 2.855 62 T HA 0.135 4.485 4.350 0.001 0.000 0.314 62 T C 1.442 176.377 174.700 0.392 0.000 1.077 62 T CA -0.007 62.295 62.100 0.338 0.000 1.095 62 T CB 0.816 69.843 68.868 0.266 0.000 0.987 62 T HN 0.926 nan 8.240 nan 0.000 0.546 63 G N 1.195 110.201 108.800 0.344 0.000 2.475 63 G HA2 -0.247 3.714 3.960 0.001 0.000 0.220 63 G HA3 -0.247 3.714 3.960 0.001 0.000 0.220 63 G C 0.989 176.135 174.900 0.410 0.000 1.125 63 G CA 0.968 46.310 45.100 0.405 0.000 0.755 63 G HN 0.963 nan 8.290 nan 0.000 0.565 64 D N -0.260 120.300 120.400 0.267 0.000 2.336 64 D HA 0.110 4.750 4.640 0.001 0.000 0.229 64 D C 1.570 177.948 176.300 0.130 0.000 1.061 64 D CA -0.359 53.751 54.000 0.184 0.000 0.875 64 D CB -0.268 40.609 40.800 0.128 0.000 0.904 64 D HN 0.330 nan 8.370 nan 0.000 0.525 65 L N -1.475 119.850 121.223 0.170 0.000 4.813 65 L HA -0.356 3.985 4.340 0.001 0.000 0.434 65 L C 1.417 178.305 176.870 0.030 0.000 1.106 65 L CA 1.184 56.046 54.840 0.036 0.000 0.991 65 L CB -1.202 40.760 42.059 -0.163 0.000 2.005 65 L HN 0.164 nan 8.230 nan 0.000 0.817 66 K N -0.012 120.442 120.400 0.089 0.000 2.305 66 K HA 0.082 4.402 4.320 0.001 0.000 0.199 66 K C 0.445 177.113 176.600 0.114 0.000 1.047 66 K CA 0.764 57.096 56.287 0.075 0.000 0.976 66 K CB 0.203 32.747 32.500 0.074 0.000 0.765 66 K HN 0.319 nan 8.250 nan 0.000 0.474 67 K N 0.863 121.374 120.400 0.185 0.000 2.469 67 K HA 0.291 4.611 4.320 0.001 0.000 0.254 67 K C -1.081 175.676 176.600 0.261 0.000 0.939 67 K CA -1.091 55.310 56.287 0.190 0.000 0.812 67 K CB 2.272 34.870 32.500 0.163 0.000 1.301 67 K HN -0.227 nan 8.250 nan 0.000 0.433 68 R N 1.631 122.197 120.500 0.109 0.000 2.216 68 R HA 0.115 4.455 4.340 0.001 0.000 0.332 68 R C 0.469 176.739 176.300 -0.050 0.000 1.056 68 R CA -0.160 55.842 56.100 -0.163 0.000 0.901 68 R CB 0.420 30.500 30.300 -0.366 0.000 1.039 68 R HN 0.595 nan 8.270 nan 0.000 0.456 69 V N 1.639 121.536 119.914 -0.029 0.000 3.085 69 V HA 0.582 4.702 4.120 0.001 0.000 0.245 69 V C 0.856 177.005 176.094 0.091 0.000 1.114 69 V CA 1.149 63.518 62.300 0.114 0.000 1.108 69 V CB -0.195 31.717 31.823 0.149 0.000 0.798 69 V HN 0.800 nan 8.190 nan 0.000 0.471 70 G N 1.284 110.063 108.800 -0.036 0.000 2.520 70 G HA2 0.308 4.268 3.960 0.001 0.000 0.067 70 G HA3 0.308 4.268 3.960 0.001 0.000 0.067 70 G C -0.982 173.874 174.900 -0.073 0.000 0.977 70 G CA -0.096 45.016 45.100 0.019 0.000 1.152 70 G HN 1.151 nan 8.290 nan 0.000 0.479 71 I N -1.400 119.141 120.570 -0.047 0.000 3.181 71 I HA 0.802 4.973 4.170 0.001 0.000 0.311 71 I C -0.414 175.659 176.117 -0.073 0.000 1.287 71 I CA -0.656 60.605 61.300 -0.064 0.000 0.958 71 I CB 2.066 40.043 38.000 -0.038 0.000 1.294 71 I HN 0.764 nan 8.210 nan 0.000 0.467 72 T N 0.575 115.044 114.554 -0.141 0.000 2.895 72 T HA 0.894 5.245 4.350 0.001 0.000 0.283 72 T C -0.383 174.228 174.700 -0.147 0.000 1.014 72 T CA -0.570 61.397 62.100 -0.222 0.000 1.037 72 T CB 1.705 70.420 68.868 -0.256 0.000 1.006 72 T HN 1.224 nan 8.240 nan 0.000 0.468 73 A N 1.017 123.751 122.820 -0.143 0.000 2.459 73 A HA 0.976 5.296 4.320 0.001 0.000 0.296 73 A C 0.106 177.469 177.584 -0.368 0.000 1.039 73 A CA -0.164 51.694 52.037 -0.299 0.000 0.698 73 A CB 1.324 20.288 19.000 -0.060 0.000 1.261 73 A HN 1.780 nan 8.150 nan 0.000 0.405 74 G N -0.336 108.017 108.800 -0.744 0.000 2.360 74 G HA2 0.576 4.537 3.960 0.001 0.000 0.276 74 G HA3 0.576 4.537 3.960 0.001 0.000 0.276 74 G C -2.323 172.326 174.900 -0.419 0.000 1.256 74 G CA -0.022 44.826 45.100 -0.420 0.000 0.890 74 G HN 1.740 nan 8.290 nan 0.000 0.486 75 L N -0.148 121.082 121.223 0.011 0.000 2.410 75 L HA 0.799 5.139 4.340 0.001 0.000 0.270 75 L C -0.735 176.316 176.870 0.302 0.000 0.983 75 L CA -0.648 54.297 54.840 0.175 0.000 0.822 75 L CB 1.762 43.895 42.059 0.123 0.000 1.285 75 L HN 0.703 nan 8.230 nan 0.000 0.409 76 C N 4.555 124.013 119.300 0.263 0.000 2.264 76 C HA 0.650 5.110 4.460 0.001 0.000 0.324 76 C C -0.035 175.139 174.990 0.307 0.000 1.267 76 C CA -0.903 58.197 59.018 0.138 0.000 1.618 76 C CB 0.627 28.162 27.740 -0.341 0.000 2.278 76 C HN 0.529 nan 8.230 nan 0.000 0.499 77 V N 5.464 125.581 119.914 0.338 0.000 2.350 77 V HA 0.233 4.353 4.120 0.001 0.000 0.276 77 V C 0.282 176.537 176.094 0.269 0.000 1.028 77 V CA -0.342 62.123 62.300 0.274 0.000 0.860 77 V CB 1.308 33.246 31.823 0.191 0.000 0.990 77 V HN 0.688 nan 8.190 nan 0.000 0.453 78 V N 6.609 126.609 119.914 0.143 0.000 2.585 78 V HA 0.090 4.210 4.120 0.001 0.000 0.296 78 V C 1.057 177.108 176.094 -0.072 0.000 1.035 78 V CA 0.304 62.482 62.300 -0.203 0.000 1.084 78 V CB 1.010 32.701 31.823 -0.220 0.000 0.953 78 V HN 0.678 nan 8.190 nan 0.000 0.483 79 I N 2.743 123.242 120.570 -0.118 0.000 3.039 79 I HA 0.229 4.400 4.170 0.001 0.000 0.270 79 I C 0.908 177.025 176.117 -0.001 0.000 1.150 79 I CA 0.890 62.179 61.300 -0.019 0.000 1.448 79 I CB -0.218 37.784 38.000 0.004 0.000 1.197 79 I HN 0.902 nan 8.210 nan 0.000 0.450 80 E N -0.315 119.863 120.200 -0.037 0.000 2.392 80 E HA 0.171 4.521 4.350 0.001 0.000 0.281 80 E C -1.194 175.441 176.600 0.059 0.000 1.088 80 E CA -0.681 55.747 56.400 0.046 0.000 0.850 80 E CB 1.451 31.182 29.700 0.052 0.000 1.267 80 E HN 0.009 nan 8.360 nan 0.000 0.438 81 H N 0.426 119.507 119.070 0.018 0.000 2.562 81 H HA 0.429 4.985 4.556 0.001 0.000 0.352 81 H C -0.773 174.548 175.328 -0.012 0.000 1.125 81 H CA -0.218 55.837 56.048 0.013 0.000 1.379 81 H CB 1.397 31.186 29.762 0.045 0.000 1.464 81 H HN 0.267 nan 8.280 nan 0.000 0.563 82 V N 8.817 128.469 119.914 -0.436 0.000 2.260 82 V HA 0.143 4.264 4.120 0.001 0.000 0.263 82 V C -1.590 174.137 176.094 -0.613 0.000 1.036 82 V CA -1.047 60.997 62.300 -0.426 0.000 0.874 82 V CB 1.006 32.560 31.823 -0.449 0.000 1.116 82 V HN 0.827 nan 8.190 nan 0.000 0.454 83 P HA -0.197 nan 4.420 nan 0.000 0.217 83 P C 1.100 178.248 177.300 -0.253 0.000 1.151 83 P CA 1.481 64.372 63.100 -0.349 0.000 0.849 83 P CB 0.595 32.230 31.700 -0.109 0.000 0.787 84 E N 0.208 120.264 120.200 -0.239 0.000 2.160 84 E HA -0.144 4.206 4.350 0.001 0.000 0.195 84 E C 1.700 178.145 176.600 -0.258 0.000 0.991 84 E CA 1.192 57.472 56.400 -0.199 0.000 0.810 84 E CB -0.632 28.962 29.700 -0.177 0.000 0.742 84 E HN 0.291 nan 8.360 nan 0.000 0.466 85 K N 0.307 120.454 120.400 -0.421 0.000 2.372 85 K HA 0.154 4.475 4.320 0.001 0.000 0.200 85 K C -0.329 176.049 176.600 -0.370 0.000 1.022 85 K CA -0.087 55.895 56.287 -0.508 0.000 1.125 85 K CB 0.418 32.220 32.500 -1.163 0.000 0.855 85 K HN 0.059 nan 8.250 nan 0.000 0.524 86 K N 0.700 120.922 120.400 -0.298 0.000 3.278 86 K HA -0.203 4.117 4.320 0.001 0.000 0.270 86 K C 0.342 176.873 176.600 -0.116 0.000 0.955 86 K CA 0.625 56.817 56.287 -0.159 0.000 0.723 86 K CB -1.423 31.039 32.500 -0.064 0.000 1.382 86 K HN 0.486 nan 8.250 nan 0.000 0.461 87 G N -0.153 108.518 108.800 -0.216 0.000 2.600 87 G HA2 0.490 4.451 3.960 0.001 0.000 0.293 87 G HA3 0.490 4.451 3.960 0.001 0.000 0.293 87 G C -1.562 173.372 174.900 0.057 0.000 1.408 87 G CA -0.876 44.237 45.100 0.022 0.000 0.782 87 G HN 0.011 nan 8.290 nan 0.000 0.482 88 E N -0.235 120.054 120.200 0.149 0.000 2.235 88 E HA 0.504 4.855 4.350 0.001 0.000 0.265 88 E C -0.560 175.978 176.600 -0.104 0.000 0.940 88 E CA -0.972 55.416 56.400 -0.021 0.000 0.819 88 E CB 2.649 32.140 29.700 -0.349 0.000 1.206 88 E HN 0.601 nan 8.360 nan 0.000 0.409 89 R N 1.723 122.106 120.500 -0.195 0.000 2.310 89 R HA 0.444 4.785 4.340 0.001 0.000 0.324 89 R C -1.265 174.867 176.300 -0.282 0.000 0.955 89 R CA -0.276 55.732 56.100 -0.153 0.000 0.830 89 R CB 0.289 30.570 30.300 -0.031 0.000 1.154 89 R HN 0.299 nan 8.270 nan 0.000 0.458 90 F N 1.573 121.460 119.950 -0.106 0.000 2.523 90 F HA 0.323 4.850 4.527 0.001 0.000 0.329 90 F C 0.082 175.918 175.800 0.060 0.000 1.061 90 F CA -0.865 57.132 58.000 -0.005 0.000 0.967 90 F CB 1.960 40.998 39.000 0.062 0.000 1.218 90 F HN 0.471 nan 8.300 nan 0.000 0.480 91 E N 1.637 122.017 120.200 0.300 0.000 2.114 91 E HA 0.653 5.003 4.350 0.001 0.000 0.266 91 E C -1.451 175.311 176.600 0.271 0.000 0.896 91 E CA -0.490 56.051 56.400 0.235 0.000 0.750 91 E CB 1.139 30.941 29.700 0.169 0.000 1.121 91 E HN 0.670 nan 8.360 nan 0.000 0.413 92 A N 3.505 126.504 122.820 0.299 0.000 2.337 92 A HA 0.740 5.060 4.320 0.001 0.000 0.329 92 A C -0.648 177.186 177.584 0.416 0.000 1.146 92 A CA -0.673 51.572 52.037 0.347 0.000 0.800 92 A CB 1.475 20.686 19.000 0.351 0.000 1.220 92 A HN 0.563 nan 8.150 nan 0.000 0.472 93 T N 2.817 117.631 114.554 0.434 0.000 3.008 93 T HA 0.572 4.922 4.350 0.001 0.000 0.328 93 T C -1.026 173.945 174.700 0.451 0.000 1.020 93 T CA -0.081 62.239 62.100 0.367 0.000 1.043 93 T CB -0.327 68.677 68.868 0.225 0.000 1.010 93 T HN 0.657 nan 8.240 nan 0.000 0.466 94 Y N -0.699 119.706 120.300 0.175 0.000 2.644 94 Y HA 0.859 5.409 4.550 0.001 0.000 0.338 94 Y C -0.641 175.346 175.900 0.145 0.000 1.119 94 Y CA -1.384 56.779 58.100 0.106 0.000 1.060 94 Y CB 1.251 39.774 38.460 0.105 0.000 1.294 94 Y HN 0.271 nan 8.280 nan 0.000 0.472 95 S N 0.971 116.769 115.700 0.163 0.000 2.500 95 S HA 0.576 5.047 4.470 0.001 0.000 0.301 95 S C -1.431 173.089 174.600 -0.133 0.000 1.092 95 S CA -0.710 57.495 58.200 0.010 0.000 1.030 95 S CB 0.828 63.918 63.200 -0.183 0.000 1.031 95 S HN 0.514 nan 8.310 nan 0.000 0.483 96 F N 2.217 121.924 119.950 -0.405 0.000 2.415 96 F HA 0.457 4.984 4.527 0.001 0.000 0.348 96 F C -0.520 174.947 175.800 -0.555 0.000 1.119 96 F CA -0.695 57.069 58.000 -0.395 0.000 1.069 96 F CB 0.874 39.683 39.000 -0.318 0.000 1.124 96 F HN 0.485 nan 8.300 nan 0.000 0.472 97 Y N 2.871 123.137 120.300 -0.058 0.000 2.335 97 Y HA 0.374 4.925 4.550 0.001 0.000 0.338 97 Y C -0.538 175.316 175.900 -0.076 0.000 0.977 97 Y CA -0.948 57.184 58.100 0.052 0.000 1.114 97 Y CB 1.011 39.469 38.460 -0.003 0.000 1.182 97 Y HN 0.455 nan 8.280 nan 0.000 0.463 98 F N 2.279 122.412 119.950 0.305 0.000 2.664 98 F HA 0.426 4.954 4.527 0.001 0.000 0.322 98 F C 1.148 177.147 175.800 0.332 0.000 1.324 98 F CA -0.305 57.906 58.000 0.351 0.000 1.154 98 F CB 0.271 39.568 39.000 0.494 0.000 1.236 98 F HN 0.838 nan 8.300 nan 0.000 0.532 99 G N 0.875 109.873 108.800 0.330 0.000 2.634 99 G HA2 -0.388 3.573 3.960 0.001 0.000 0.309 99 G HA3 -0.388 3.573 3.960 0.001 0.000 0.309 99 G C 0.848 175.816 174.900 0.114 0.000 1.265 99 G CA 0.710 45.907 45.100 0.163 0.000 0.998 99 G HN 0.344 nan 8.290 nan 0.000 0.551 100 D N 0.014 120.370 120.400 -0.074 0.000 2.371 100 D HA 0.074 4.714 4.640 0.001 0.000 0.221 100 D C 1.977 178.230 176.300 -0.078 0.000 0.986 100 D CA 0.909 54.843 54.000 -0.109 0.000 0.899 100 D CB -0.129 40.547 40.800 -0.207 0.000 0.902 100 D HN 0.467 nan 8.370 nan 0.000 0.530 101 Y N 0.512 120.896 120.300 0.140 0.000 2.516 101 Y HA 0.217 4.768 4.550 0.001 0.000 0.291 101 Y C 1.948 177.911 175.900 0.105 0.000 1.131 101 Y CA 0.497 58.620 58.100 0.039 0.000 1.281 101 Y CB -0.040 38.416 38.460 -0.006 0.000 1.013 101 Y HN -0.002 nan 8.280 nan 0.000 0.554 102 G N -0.395 108.657 108.800 0.419 0.000 2.378 102 G HA2 -0.050 3.910 3.960 0.001 0.000 0.198 102 G HA3 -0.050 3.910 3.960 0.001 0.000 0.198 102 G C -0.990 174.266 174.900 0.594 0.000 1.223 102 G CA -0.434 44.933 45.100 0.444 0.000 1.088 102 G HN 0.575 nan 8.290 nan 0.000 0.530 103 H N -1.151 118.118 119.070 0.332 0.000 3.017 103 H HA 0.774 5.330 4.556 0.001 0.000 0.346 103 H C -1.596 173.569 175.328 -0.271 0.000 1.286 103 H CA -0.932 55.094 56.048 -0.036 0.000 1.120 103 H CB 1.371 30.854 29.762 -0.465 0.000 1.860 103 H HN 0.732 nan 8.280 nan 0.000 0.542 104 L N 1.235 122.202 121.223 -0.426 0.000 2.342 104 L HA 0.501 4.842 4.340 0.001 0.000 0.271 104 L C -0.172 176.626 176.870 -0.119 0.000 1.008 104 L CA -0.726 53.817 54.840 -0.495 0.000 0.818 104 L CB 2.210 43.736 42.059 -0.888 0.000 1.296 104 L HN 0.608 nan 8.230 nan 0.000 0.427 105 S N 0.868 116.528 115.700 -0.066 0.000 2.600 105 S HA 0.865 5.335 4.470 0.001 0.000 0.300 105 S C -0.832 173.774 174.600 0.011 0.000 1.087 105 S CA -0.637 57.593 58.200 0.049 0.000 0.965 105 S CB 2.460 65.730 63.200 0.117 0.000 1.089 105 S HN 0.441 nan 8.310 nan 0.000 0.496 106 V N 0.112 120.031 119.914 0.008 0.000 3.216 106 V HA 0.869 4.989 4.120 0.001 0.000 0.302 106 V C -1.803 174.333 176.094 0.071 0.000 1.286 106 V CA -0.949 61.344 62.300 -0.011 0.000 1.048 106 V CB 1.926 33.648 31.823 -0.168 0.000 1.081 106 V HN 0.731 nan 8.190 nan 0.000 0.442 107 Q N 0.530 120.386 119.800 0.094 0.000 2.350 107 Q HA 0.786 5.126 4.340 0.001 0.000 0.255 107 Q C -0.602 175.488 176.000 0.150 0.000 0.951 107 Q CA 0.613 56.504 55.803 0.148 0.000 0.751 107 Q CB 1.458 30.268 28.738 0.121 0.000 1.296 107 Q HN 1.697 nan 8.270 nan 0.000 0.453 108 G N 2.816 111.742 108.800 0.210 0.000 2.684 108 G HA2 0.704 4.665 3.960 0.001 0.000 0.290 108 G HA3 0.704 4.665 3.960 0.001 0.000 0.290 108 G C -3.067 171.969 174.900 0.226 0.000 1.425 108 G CA -1.406 43.811 45.100 0.196 0.000 0.822 108 G HN 0.444 nan 8.290 nan 0.000 0.482 109 P HA 0.262 nan 4.420 nan 0.000 0.293 109 P C -1.726 175.698 177.300 0.207 0.000 1.300 109 P CA -0.337 62.864 63.100 0.168 0.000 0.792 109 P CB 1.353 33.116 31.700 0.105 0.000 0.925 110 Y N 5.278 125.642 120.300 0.106 0.000 2.331 110 Y HA 0.457 5.007 4.550 0.001 0.000 0.338 110 Y C -1.191 174.734 175.900 0.042 0.000 0.976 110 Y CA -1.306 56.824 58.100 0.051 0.000 1.137 110 Y CB 0.801 39.255 38.460 -0.010 0.000 1.172 110 Y HN 0.204 nan 8.280 nan 0.000 0.478 111 L N 6.607 127.453 121.223 -0.628 0.000 2.343 111 L HA 0.293 4.633 4.340 0.001 0.000 0.278 111 L C 1.138 177.337 176.870 -1.119 0.000 0.996 111 L CA -0.478 53.843 54.840 -0.865 0.000 0.831 111 L CB 1.959 43.511 42.059 -0.845 0.000 1.232 111 L HN 0.771 nan 8.230 nan 0.000 0.413 112 T N -1.913 112.044 114.554 -0.995 0.000 3.025 112 T HA -0.186 4.164 4.350 0.001 0.000 0.270 112 T C 1.072 175.510 174.700 -0.436 0.000 1.126 112 T CA 1.149 62.842 62.100 -0.679 0.000 1.105 112 T CB -0.425 68.169 68.868 -0.457 0.000 0.884 112 T HN 0.659 nan 8.240 nan 0.000 0.522 113 Y N 1.238 121.361 120.300 -0.294 0.000 2.531 113 Y HA 0.568 5.118 4.550 0.001 0.000 0.249 113 Y C 0.061 175.887 175.900 -0.123 0.000 1.168 113 Y CA -1.423 56.556 58.100 -0.203 0.000 1.226 113 Y CB -0.171 38.176 38.460 -0.188 0.000 1.177 113 Y HN 0.547 nan 8.280 nan 0.000 0.527 114 E N -1.275 118.702 120.200 -0.372 0.000 2.401 114 E HA 0.176 4.527 4.350 0.001 0.000 0.283 114 E C -1.856 174.635 176.600 -0.182 0.000 1.053 114 E CA -0.989 55.300 56.400 -0.185 0.000 0.842 114 E CB 0.617 30.262 29.700 -0.092 0.000 1.222 114 E HN -0.056 nan 8.360 nan 0.000 0.429 115 D N 1.283 121.628 120.400 -0.091 0.000 2.423 115 D HA 0.333 4.973 4.640 0.001 0.000 0.238 115 D C -0.281 175.971 176.300 -0.080 0.000 1.142 115 D CA 0.424 54.367 54.000 -0.095 0.000 0.884 115 D CB 1.263 42.012 40.800 -0.085 0.000 1.199 115 D HN 0.468 nan 8.370 nan 0.000 0.438 116 S N 0.011 115.650 115.700 -0.101 0.000 2.776 116 S HA 0.649 5.119 4.470 0.001 0.000 0.292 116 S C -0.893 173.664 174.600 -0.073 0.000 1.187 116 S CA -0.864 57.337 58.200 0.000 0.000 0.834 116 S CB 1.018 64.236 63.200 0.029 0.000 1.199 116 S HN 0.329 nan 8.310 nan 0.000 0.514 117 F N 0.653 120.608 119.950 0.008 0.000 2.532 117 F HA 0.675 5.202 4.527 0.001 0.000 0.321 117 F C -0.897 174.912 175.800 0.015 0.000 1.089 117 F CA -0.771 57.231 58.000 0.003 0.000 0.926 117 F CB 1.320 40.319 39.000 -0.002 0.000 1.168 117 F HN 0.243 nan 8.300 nan 0.000 0.459 118 L N 2.679 123.996 121.223 0.157 0.000 2.334 118 L HA 0.750 5.091 4.340 0.001 0.000 0.273 118 L C 0.009 176.927 176.870 0.080 0.000 1.013 118 L CA -0.740 54.160 54.840 0.101 0.000 0.816 118 L CB 1.555 43.642 42.059 0.046 0.000 1.278 118 L HN 0.670 nan 8.230 nan 0.000 0.431 119 A N 2.974 125.845 122.820 0.084 0.000 2.388 119 A HA 0.559 4.880 4.320 0.001 0.000 0.257 119 A C -0.080 177.542 177.584 0.064 0.000 1.095 119 A CA -0.222 51.862 52.037 0.079 0.000 0.791 119 A CB -0.171 18.876 19.000 0.080 0.000 1.029 119 A HN 0.656 nan 8.150 nan 0.000 0.489 120 I N 3.180 123.801 120.570 0.086 0.000 2.281 120 I HA 0.074 4.245 4.170 0.001 0.000 0.293 120 I C 1.606 177.773 176.117 0.085 0.000 1.085 120 I CA 0.048 61.401 61.300 0.089 0.000 1.257 120 I CB 1.018 39.088 38.000 0.117 0.000 1.430 120 I HN 0.915 nan 8.210 nan 0.000 0.489 121 T N 1.572 116.165 114.554 0.064 0.000 3.072 121 T HA 0.275 4.625 4.350 0.001 0.000 0.266 121 T C 0.854 175.587 174.700 0.055 0.000 1.127 121 T CA 0.443 62.581 62.100 0.065 0.000 1.107 121 T CB 0.182 69.091 68.868 0.068 0.000 0.910 121 T HN 0.805 nan 8.240 nan 0.000 0.513 122 G N -1.315 107.504 108.800 0.033 0.000 2.345 122 G HA2 0.498 4.459 3.960 0.001 0.000 0.285 122 G HA3 0.498 4.459 3.960 0.001 0.000 0.285 122 G C -0.679 174.177 174.900 -0.074 0.000 1.297 122 G CA -0.359 44.747 45.100 0.009 0.000 0.875 122 G HN 0.909 nan 8.290 nan 0.000 0.506 123 G N -1.742 106.997 108.800 -0.103 0.000 2.608 123 G HA2 1.007 4.967 3.960 0.001 0.000 0.291 123 G HA3 1.007 4.967 3.960 0.001 0.000 0.291 123 G C -0.747 174.037 174.900 -0.192 0.000 1.425 123 G CA 0.737 45.703 45.100 -0.222 0.000 0.787 123 G HN 2.159 nan 8.290 nan 0.000 0.484 124 A N -1.632 121.047 122.820 -0.235 0.000 2.564 124 A HA 1.089 5.409 4.320 0.001 0.000 0.288 124 A C 0.846 178.447 177.584 0.028 0.000 1.164 124 A CA 0.565 52.551 52.037 -0.085 0.000 0.712 124 A CB 1.044 20.013 19.000 -0.052 0.000 1.303 124 A HN 2.773 nan 8.150 nan 0.000 0.418 125 G N -0.256 108.564 108.800 0.034 0.000 2.550 125 G HA2 -0.219 3.741 3.960 0.001 0.000 0.277 125 G HA3 -0.219 3.741 3.960 0.001 0.000 0.277 125 G C 1.112 175.956 174.900 -0.093 0.000 1.190 125 G CA 1.317 46.425 45.100 0.014 0.000 0.971 125 G HN 2.184 nan 8.290 nan 0.000 0.559 126 I N -2.043 118.384 120.570 -0.239 0.000 2.756 126 I HA 0.218 4.389 4.170 0.001 0.000 0.262 126 I C 2.060 177.865 176.117 -0.519 0.000 1.225 126 I CA 1.709 62.760 61.300 -0.415 0.000 1.472 126 I CB -0.337 37.309 38.000 -0.589 0.000 1.094 126 I HN 0.209 nan 8.210 nan 0.000 0.454 127 F N 1.689 121.532 119.950 -0.178 0.000 2.732 127 F HA 0.266 4.793 4.527 0.001 0.000 0.303 127 F C 1.347 177.041 175.800 -0.178 0.000 1.110 127 F CA -0.350 57.508 58.000 -0.235 0.000 1.355 127 F CB -0.539 38.261 39.000 -0.333 0.000 1.081 127 F HN 0.087 nan 8.300 nan 0.000 0.565 128 E N 0.970 121.163 120.200 -0.012 0.000 2.452 128 E HA 0.138 4.489 4.350 0.001 0.000 0.261 128 E C 1.350 177.953 176.600 0.004 0.000 0.987 128 E CA 1.122 57.517 56.400 -0.009 0.000 0.926 128 E CB 0.666 30.357 29.700 -0.016 0.000 0.934 128 E HN 0.539 nan 8.360 nan 0.000 0.452 129 G N 2.750 111.566 108.800 0.027 0.000 2.199 129 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 129 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 129 G C 0.418 175.390 174.900 0.120 0.000 0.982 129 G CA 0.374 45.513 45.100 0.065 0.000 0.632 129 G HN 0.914 nan 8.290 nan 0.000 0.529 130 A N -0.001 122.858 122.820 0.064 0.000 2.540 130 A HA 0.638 4.959 4.320 0.001 0.000 0.239 130 A C 0.005 177.677 177.584 0.146 0.000 1.061 130 A CA 1.140 53.203 52.037 0.043 0.000 0.758 130 A CB -0.032 18.947 19.000 -0.037 0.000 0.991 130 A HN 1.980 nan 8.150 nan 0.000 0.502 131 Y N -0.833 119.467 120.300 0.001 0.000 2.705 131 Y HA 0.768 5.319 4.550 0.001 0.000 0.332 131 Y C 0.198 176.125 175.900 0.044 0.000 1.221 131 Y CA -0.559 57.552 58.100 0.018 0.000 1.059 131 Y CB 0.501 38.968 38.460 0.013 0.000 1.298 131 Y HN 1.951 nan 8.280 nan 0.000 0.459 132 G N 0.877 109.797 108.800 0.200 0.000 2.298 132 G HA2 0.351 4.311 3.960 0.001 0.000 0.309 132 G HA3 0.351 4.311 3.960 0.001 0.000 0.309 132 G C -2.035 172.949 174.900 0.139 0.000 1.279 132 G CA -0.466 44.696 45.100 0.104 0.000 1.042 132 G HN 1.260 nan 8.290 nan 0.000 0.480 133 Q N -1.644 118.254 119.800 0.163 0.000 2.433 133 Q HA 0.809 5.149 4.340 0.001 0.000 0.279 133 Q C -1.489 174.663 176.000 0.253 0.000 1.105 133 Q CA -1.174 54.744 55.803 0.191 0.000 0.815 133 Q CB 2.910 31.749 28.738 0.169 0.000 1.403 133 Q HN 1.551 nan 8.270 nan 0.000 0.435 134 V N 1.063 121.034 119.914 0.096 0.000 2.656 134 V HA 0.484 4.605 4.120 0.001 0.000 0.307 134 V C -1.263 174.719 176.094 -0.187 0.000 1.051 134 V CA -0.744 61.418 62.300 -0.229 0.000 0.893 134 V CB 1.950 33.108 31.823 -1.108 0.000 0.999 134 V HN 0.847 nan 8.190 nan 0.000 0.426 135 K N 6.027 126.183 120.400 -0.406 0.000 2.227 135 K HA 0.519 4.840 4.320 0.001 0.000 0.280 135 K C -1.069 175.192 176.600 -0.565 0.000 1.041 135 K CA -0.519 55.203 56.287 -0.941 0.000 0.905 135 K CB 1.221 33.189 32.500 -0.885 0.000 1.068 135 K HN 0.757 nan 8.250 nan 0.000 0.470 136 L N 4.669 125.596 121.223 -0.493 0.000 2.313 136 L HA 0.334 4.674 4.340 0.001 0.000 0.283 136 L C -1.230 175.429 176.870 -0.352 0.000 1.013 136 L CA -0.409 54.132 54.840 -0.498 0.000 0.816 136 L CB 1.276 43.149 42.059 -0.311 0.000 1.236 136 L HN 0.720 nan 8.230 nan 0.000 0.419 137 Q N 5.000 124.609 119.800 -0.318 0.000 2.339 137 Q HA 0.270 4.610 4.340 0.001 0.000 0.268 137 Q C -1.232 174.725 176.000 -0.072 0.000 1.027 137 Q CA -0.402 55.328 55.803 -0.121 0.000 0.759 137 Q CB 2.511 31.250 28.738 0.001 0.000 1.244 137 Q HN 0.585 nan 8.270 nan 0.000 0.464 138 Q N 3.094 122.880 119.800 -0.023 0.000 2.286 138 Q HA 0.213 4.554 4.340 0.001 0.000 0.257 138 Q C -0.086 175.953 176.000 0.065 0.000 0.941 138 Q CA 0.058 55.885 55.803 0.040 0.000 0.912 138 Q CB 0.766 29.575 28.738 0.119 0.000 1.192 138 Q HN 0.764 nan 8.270 nan 0.000 0.410 139 L N 2.840 124.118 121.223 0.091 0.000 2.388 139 L HA 0.287 4.628 4.340 0.001 0.000 0.209 139 L C -0.223 176.700 176.870 0.089 0.000 1.061 139 L CA 0.045 54.937 54.840 0.086 0.000 0.834 139 L CB 0.778 42.902 42.059 0.108 0.000 1.029 139 L HN 0.358 nan 8.230 nan 0.000 0.473 140 V N -0.552 119.428 119.914 0.110 0.000 2.612 140 V HA 0.245 4.365 4.120 0.001 0.000 0.301 140 V C -1.290 174.908 176.094 0.173 0.000 1.059 140 V CA -0.724 61.646 62.300 0.118 0.000 0.886 140 V CB 2.019 33.887 31.823 0.075 0.000 1.007 140 V HN -0.002 nan 8.190 nan 0.000 0.426 141 Y N 8.769 129.103 120.300 0.056 0.000 2.402 141 Y HA 0.506 5.056 4.550 0.001 0.000 0.333 141 Y C -1.312 174.624 175.900 0.060 0.000 1.076 141 Y CA -1.679 56.464 58.100 0.072 0.000 1.299 141 Y CB 1.607 40.125 38.460 0.097 0.000 1.197 141 Y HN 0.507 nan 8.280 nan 0.000 0.517 142 P HA 0.094 nan 4.420 nan 0.000 0.280 142 P C 0.602 177.841 177.300 -0.102 0.000 1.431 142 P CA 0.349 63.271 63.100 -0.296 0.000 1.058 142 P CB 0.381 31.749 31.700 -0.555 0.000 1.521 143 T N -1.529 113.001 114.554 -0.039 0.000 2.706 143 T HA 0.047 4.397 4.350 0.001 0.000 0.255 143 T C 0.917 175.644 174.700 0.046 0.000 1.048 143 T CA 0.768 62.866 62.100 -0.005 0.000 1.153 143 T CB -0.465 68.403 68.868 0.001 0.000 0.865 143 T HN 0.029 nan 8.240 nan 0.000 0.414 144 K N 1.252 121.698 120.400 0.077 0.000 2.183 144 K HA 0.644 4.964 4.320 0.001 0.000 0.274 144 K C -1.384 175.307 176.600 0.152 0.000 1.009 144 K CA -0.539 55.829 56.287 0.136 0.000 0.888 144 K CB 1.405 33.981 32.500 0.128 0.000 1.078 144 K HN 0.145 nan 8.250 nan 0.000 0.459 145 L N 2.496 123.839 121.223 0.199 0.000 2.350 145 L HA 0.569 4.910 4.340 0.001 0.000 0.260 145 L C -1.178 175.787 176.870 0.159 0.000 1.015 145 L CA -0.741 54.148 54.840 0.082 0.000 0.821 145 L CB 1.331 43.354 42.059 -0.060 0.000 1.370 145 L HN 0.484 nan 8.230 nan 0.000 0.416 146 F N 1.202 120.988 119.950 -0.273 0.000 2.539 146 F HA 0.625 5.153 4.527 0.001 0.000 0.318 146 F C -1.445 174.083 175.800 -0.454 0.000 1.135 146 F CA -0.726 57.051 58.000 -0.370 0.000 0.915 146 F CB 1.182 39.949 39.000 -0.389 0.000 1.176 146 F HN 0.248 nan 8.300 nan 0.000 0.440 147 Y N 2.642 122.522 120.300 -0.700 0.000 2.409 147 Y HA 0.583 5.133 4.550 0.001 0.000 0.339 147 Y C -0.011 175.360 175.900 -0.882 0.000 1.033 147 Y CA -0.825 56.900 58.100 -0.625 0.000 1.094 147 Y CB 2.351 40.605 38.460 -0.342 0.000 1.210 147 Y HN 0.474 nan 8.280 nan 0.000 0.456 148 T N 3.955 118.178 114.554 -0.553 0.000 2.892 148 T HA 0.379 4.729 4.350 0.001 0.000 0.311 148 T C -1.021 173.355 174.700 -0.540 0.000 1.033 148 T CA -0.621 61.152 62.100 -0.546 0.000 0.991 148 T CB -0.197 68.391 68.868 -0.466 0.000 0.981 148 T HN 0.246 nan 8.240 nan 0.000 0.457 149 F N 2.578 122.231 119.950 -0.495 0.000 2.411 149 F HA 0.362 4.890 4.527 0.001 0.000 0.355 149 F C 0.038 175.551 175.800 -0.478 0.000 1.117 149 F CA -0.856 56.915 58.000 -0.381 0.000 1.139 149 F CB 0.687 39.475 39.000 -0.353 0.000 1.120 149 F HN 0.549 nan 8.300 nan 0.000 0.493 150 Y N 5.091 125.444 120.300 0.089 0.000 2.691 150 Y HA 0.284 4.835 4.550 0.001 0.000 0.338 150 Y C -0.016 175.875 175.900 -0.016 0.000 1.148 150 Y CA -0.372 57.748 58.100 0.034 0.000 1.430 150 Y CB -0.013 38.472 38.460 0.042 0.000 1.303 150 Y HN 0.332 nan 8.280 nan 0.000 0.499 151 L N 5.113 126.335 121.223 -0.001 0.000 2.295 151 L HA 0.275 4.616 4.340 0.001 0.000 0.288 151 L C -0.071 176.689 176.870 -0.184 0.000 1.079 151 L CA -0.119 54.666 54.840 -0.092 0.000 0.830 151 L CB 0.247 42.225 42.059 -0.135 0.000 1.200 151 L HN 0.492 nan 8.230 nan 0.000 0.438 152 K N 1.541 121.717 120.400 -0.374 0.000 2.139 152 K HA 0.666 4.987 4.320 0.001 0.000 0.243 152 K C 0.874 177.143 176.600 -0.551 0.000 0.983 152 K CA -0.149 55.789 56.287 -0.582 0.000 0.890 152 K CB 1.704 33.538 32.500 -1.110 0.000 1.090 152 K HN 0.611 nan 8.250 nan 0.000 0.445 153 G N 0.050 108.701 108.800 -0.248 0.000 2.241 153 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 153 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 153 G C -0.100 174.808 174.900 0.013 0.000 0.998 153 G CA -0.339 44.795 45.100 0.056 0.000 0.621 153 G HN 0.297 nan 8.290 nan 0.000 0.519 154 L N 0.938 122.126 121.223 -0.057 0.000 2.492 154 L HA 0.562 4.902 4.340 0.001 0.000 0.280 154 L C 2.097 178.931 176.870 -0.059 0.000 1.240 154 L CA 1.282 56.078 54.840 -0.072 0.000 0.831 154 L CB 0.384 42.368 42.059 -0.124 0.000 1.100 154 L HN 0.479 nan 8.230 nan 0.000 0.505 155 A N 1.832 124.610 122.820 -0.070 0.000 1.930 155 A HA 0.020 4.341 4.320 0.001 0.000 0.215 155 A C 0.863 178.409 177.584 -0.063 0.000 1.176 155 A CA 1.059 53.063 52.037 -0.055 0.000 0.632 155 A CB -0.316 18.651 19.000 -0.055 0.000 0.819 155 A HN 0.778 nan 8.150 nan 0.000 0.445 156 N N -1.045 117.599 118.700 -0.092 0.000 2.761 156 N HA 0.393 5.134 4.740 0.001 0.000 0.283 156 N C -1.512 173.931 175.510 -0.111 0.000 1.377 156 N CA -0.717 52.278 53.050 -0.091 0.000 0.791 156 N CB 0.817 39.247 38.487 -0.095 0.000 1.540 156 N HN 0.010 nan 8.380 nan 0.000 0.539 157 D N 0.390 120.731 120.400 -0.098 0.000 2.357 157 D HA 0.188 4.828 4.640 0.001 0.000 0.242 157 D C 0.026 176.234 176.300 -0.153 0.000 1.153 157 D CA 0.101 54.038 54.000 -0.106 0.000 0.918 157 D CB 0.572 41.325 40.800 -0.080 0.000 1.181 157 D HN 0.248 nan 8.370 nan 0.000 0.435 158 L N 2.549 123.665 121.223 -0.178 0.000 2.452 158 L HA 0.203 4.543 4.340 0.001 0.000 0.267 158 L C -1.640 175.090 176.870 -0.234 0.000 1.188 158 L CA -1.420 53.264 54.840 -0.261 0.000 0.821 158 L CB 0.103 42.007 42.059 -0.259 0.000 1.102 158 L HN 0.224 nan 8.230 nan 0.000 0.470 159 P HA 0.038 nan 4.420 nan 0.000 0.269 159 P C 0.727 177.930 177.300 -0.162 0.000 1.209 159 P CA -0.227 62.739 63.100 -0.222 0.000 0.776 159 P CB 0.825 32.351 31.700 -0.290 0.000 0.876 160 L N 1.025 122.207 121.223 -0.069 0.000 2.079 160 L HA -0.188 4.153 4.340 0.001 0.000 0.210 160 L C 2.520 179.385 176.870 -0.007 0.000 1.081 160 L CA 1.587 56.408 54.840 -0.032 0.000 0.752 160 L CB -0.777 41.280 42.059 -0.003 0.000 0.896 160 L HN 0.520 nan 8.230 nan 0.000 0.433 161 E N 0.618 120.829 120.200 0.018 0.000 2.219 161 E HA -0.216 4.135 4.350 0.001 0.000 0.198 161 E C 2.009 178.650 176.600 0.068 0.000 0.998 161 E CA 0.963 57.409 56.400 0.076 0.000 0.818 161 E CB 0.055 29.858 29.700 0.172 0.000 0.741 161 E HN 0.534 nan 8.360 nan 0.000 0.477 162 L N -0.498 120.713 121.223 -0.021 0.000 2.585 162 L HA 0.079 4.420 4.340 0.001 0.000 0.226 162 L C 1.754 178.635 176.870 0.018 0.000 1.113 162 L CA 0.735 55.580 54.840 0.008 0.000 0.876 162 L CB 0.377 42.354 42.059 -0.136 0.000 1.072 162 L HN 0.124 nan 8.230 nan 0.000 0.468 163 T N -3.395 111.158 114.554 -0.002 0.000 3.174 163 T HA 0.240 4.591 4.350 0.001 0.000 0.269 163 T C 1.002 175.725 174.700 0.038 0.000 1.017 163 T CA -0.102 62.003 62.100 0.008 0.000 0.899 163 T CB 0.076 68.927 68.868 -0.028 0.000 1.077 163 T HN 0.131 nan 8.240 nan 0.000 0.552 164 G N 1.397 110.234 108.800 0.061 0.000 2.760 164 G HA2 0.289 4.250 3.960 0.001 0.000 0.236 164 G HA3 0.289 4.250 3.960 0.001 0.000 0.236 164 G C 0.021 174.968 174.900 0.079 0.000 1.243 164 G CA -0.400 44.741 45.100 0.068 0.000 0.850 164 G HN 0.359 nan 8.290 nan 0.000 0.595 165 T N 3.471 118.067 114.554 0.071 0.000 2.792 165 T HA 0.248 4.599 4.350 0.001 0.000 0.286 165 T C -1.869 172.896 174.700 0.110 0.000 0.970 165 T CA -0.111 62.034 62.100 0.076 0.000 1.187 165 T CB 0.719 69.622 68.868 0.058 0.000 0.915 165 T HN 0.275 nan 8.240 nan 0.000 0.529 166 P HA 0.220 nan 4.420 nan 0.000 0.275 166 P C -0.555 176.845 177.300 0.168 0.000 1.228 166 P CA -0.609 62.617 63.100 0.209 0.000 0.786 166 P CB 0.515 32.385 31.700 0.284 0.000 0.927 167 V N 5.331 125.365 119.914 0.200 0.000 2.470 167 V HA 0.117 4.237 4.120 0.001 0.000 0.276 167 V C -1.880 174.230 176.094 0.027 0.000 1.040 167 V CA -1.284 61.080 62.300 0.105 0.000 1.008 167 V CB 0.070 31.938 31.823 0.075 0.000 0.990 167 V HN 0.580 nan 8.190 nan 0.000 0.477 168 P HA 0.078 nan 4.420 nan 0.000 0.262 168 P C -2.285 174.904 177.300 -0.185 0.000 1.182 168 P CA -0.612 62.422 63.100 -0.110 0.000 0.761 168 P CB -0.202 31.468 31.700 -0.050 0.000 0.795 169 P HA 0.050 nan 4.420 nan 0.000 0.268 169 P C -0.463 176.761 177.300 -0.127 0.000 1.208 169 P CA 0.360 63.255 63.100 -0.342 0.000 0.777 169 P CB 0.670 32.007 31.700 -0.604 0.000 0.875 170 S N 0.311 115.980 115.700 -0.053 0.000 2.578 170 S HA 0.164 4.634 4.470 0.001 0.000 0.285 170 S C 0.694 175.285 174.600 -0.014 0.000 1.126 170 S CA -0.749 57.430 58.200 -0.035 0.000 0.878 170 S CB 0.859 64.031 63.200 -0.047 0.000 1.091 170 S HN 0.528 nan 8.310 nan 0.000 0.450 171 K N 1.472 121.870 120.400 -0.002 0.000 2.519 171 K HA 0.010 4.330 4.320 0.001 0.000 0.196 171 K C -0.051 176.543 176.600 -0.011 0.000 1.041 171 K CA 1.401 57.693 56.287 0.009 0.000 0.954 171 K CB -0.203 32.307 32.500 0.018 0.000 0.774 171 K HN 0.531 nan 8.250 nan 0.000 0.480 172 D N 1.433 121.813 120.400 -0.033 0.000 2.440 172 D HA 0.106 4.746 4.640 0.001 0.000 0.216 172 D C 0.468 176.717 176.300 -0.085 0.000 1.150 172 D CA -0.291 53.680 54.000 -0.048 0.000 0.832 172 D CB 0.186 40.963 40.800 -0.039 0.000 0.992 172 D HN 0.307 nan 8.370 nan 0.000 0.502 173 I N -0.621 119.879 120.570 -0.117 0.000 2.938 173 I HA 0.246 4.417 4.170 0.001 0.000 0.285 173 I C 0.111 176.093 176.117 -0.225 0.000 1.182 173 I CA 0.105 61.281 61.300 -0.206 0.000 1.388 173 I CB 0.683 38.479 38.000 -0.341 0.000 1.390 173 I HN -0.286 nan 8.210 nan 0.000 0.600 174 E N 2.637 122.674 120.200 -0.272 0.000 2.375 174 E HA 0.416 4.766 4.350 0.001 0.000 0.280 174 E C -2.738 173.652 176.600 -0.349 0.000 0.972 174 E CA -1.511 54.725 56.400 -0.274 0.000 0.782 174 E CB 1.542 31.132 29.700 -0.184 0.000 1.229 174 E HN 0.527 nan 8.360 nan 0.000 0.439 175 P HA 0.161 nan 4.420 nan 0.000 0.272 175 P C -0.280 176.846 177.300 -0.290 0.000 1.230 175 P CA -0.229 62.555 63.100 -0.526 0.000 0.788 175 P CB 0.456 31.487 31.700 -1.115 0.000 0.949 176 A N 3.494 126.203 122.820 -0.186 0.000 2.504 176 A HA 0.110 4.431 4.320 0.001 0.000 0.242 176 A C -1.260 176.272 177.584 -0.087 0.000 1.100 176 A CA -0.390 51.587 52.037 -0.100 0.000 0.786 176 A CB -1.448 17.526 19.000 -0.044 0.000 1.050 176 A HN 0.411 nan 8.150 nan 0.000 0.512 177 P HA -0.049 nan 4.420 nan 0.000 0.217 177 P C 0.920 178.208 177.300 -0.020 0.000 1.154 177 P CA 1.356 64.433 63.100 -0.039 0.000 0.841 177 P CB 0.070 31.752 31.700 -0.030 0.000 0.788 178 E N -0.000 120.193 120.200 -0.011 0.000 2.097 178 E HA -0.203 4.147 4.350 0.001 0.000 0.196 178 E C 2.048 178.649 176.600 0.002 0.000 1.000 178 E CA 1.894 58.293 56.400 -0.001 0.000 0.804 178 E CB -1.111 28.593 29.700 0.007 0.000 0.740 178 E HN 0.181 nan 8.360 nan 0.000 0.454 179 A N 0.701 123.532 122.820 0.019 0.000 1.874 179 A HA -0.129 4.191 4.320 0.001 0.000 0.214 179 A C 2.076 179.716 177.584 0.094 0.000 1.189 179 A CA 1.540 53.617 52.037 0.066 0.000 0.615 179 A CB -0.407 18.698 19.000 0.175 0.000 0.830 179 A HN 0.150 nan 8.150 nan 0.000 0.443 180 K N 0.041 120.479 120.400 0.063 0.000 2.103 180 K HA -0.105 4.215 4.320 0.001 0.000 0.207 180 K C 1.801 178.419 176.600 0.029 0.000 1.048 180 K CA 1.539 57.863 56.287 0.062 0.000 0.930 180 K CB -0.314 32.181 32.500 -0.008 0.000 0.716 180 K HN 0.350 nan 8.250 nan 0.000 0.444 181 A N 0.374 123.197 122.820 0.005 0.000 2.167 181 A HA 0.127 4.447 4.320 0.001 0.000 0.214 181 A C 0.954 178.526 177.584 -0.020 0.000 1.151 181 A CA 0.793 52.828 52.037 -0.003 0.000 0.735 181 A CB -0.291 18.707 19.000 -0.003 0.000 0.802 181 A HN 0.485 nan 8.150 nan 0.000 0.467 182 L N -1.053 120.135 121.223 -0.057 0.000 4.291 182 L HA -0.176 4.165 4.340 0.001 0.000 0.413 182 L C -0.469 176.363 176.870 -0.063 0.000 1.162 182 L CA 0.003 54.758 54.840 -0.142 0.000 0.961 182 L CB -1.983 39.990 42.059 -0.143 0.000 2.095 182 L HN 0.366 nan 8.230 nan 0.000 0.838 183 E N 0.188 120.372 120.200 -0.027 0.000 2.418 183 E HA 0.038 4.389 4.350 0.001 0.000 0.261 183 E C -1.177 175.425 176.600 0.005 0.000 1.070 183 E CA -1.290 55.109 56.400 -0.001 0.000 0.931 183 E CB 0.470 30.172 29.700 0.004 0.000 0.954 183 E HN 0.017 nan 8.360 nan 0.000 0.439 184 P HA -0.218 nan 4.420 nan 0.000 0.216 184 P C 1.295 178.616 177.300 0.035 0.000 1.157 184 P CA 2.055 65.177 63.100 0.037 0.000 0.880 184 P CB 0.090 31.812 31.700 0.038 0.000 0.791 185 S N -1.819 113.899 115.700 0.029 0.000 2.555 185 S HA 0.042 4.513 4.470 0.001 0.000 0.230 185 S C 1.764 176.386 174.600 0.036 0.000 0.978 185 S CA 0.960 59.180 58.200 0.034 0.000 0.934 185 S CB -1.220 61.996 63.200 0.028 0.000 0.766 185 S HN 0.233 nan 8.310 nan 0.000 0.533 186 G N 0.724 109.539 108.800 0.024 0.000 3.377 186 G HA2 0.469 4.429 3.960 0.001 0.000 0.257 186 G HA3 0.469 4.429 3.960 0.001 0.000 0.257 186 G C -0.004 174.900 174.900 0.007 0.000 1.038 186 G CA 0.310 45.426 45.100 0.026 0.000 0.809 186 G HN 0.846 nan 8.290 nan 0.000 0.526 187 V N -1.113 118.800 119.914 -0.002 0.000 3.007 187 V HA 0.769 4.889 4.120 0.001 0.000 0.311 187 V C -0.089 176.058 176.094 0.088 0.000 1.120 187 V CA -1.686 60.592 62.300 -0.036 0.000 0.980 187 V CB 1.848 33.539 31.823 -0.221 0.000 1.033 187 V HN 0.295 nan 8.190 nan 0.000 0.429 188 I N 0.322 120.984 120.570 0.153 0.000 2.886 188 I HA 0.582 4.753 4.170 0.001 0.000 0.299 188 I C 0.606 176.828 176.117 0.175 0.000 1.044 188 I CA -0.039 61.367 61.300 0.176 0.000 1.310 188 I CB 1.347 39.485 38.000 0.230 0.000 1.441 188 I HN 0.647 nan 8.210 nan 0.000 0.578 189 S N 2.909 118.655 115.700 0.077 0.000 2.546 189 S HA 0.034 4.504 4.470 0.001 0.000 0.290 189 S C 0.415 175.024 174.600 0.014 0.000 1.290 189 S CA 0.265 58.492 58.200 0.044 0.000 1.069 189 S CB -0.621 62.567 63.200 -0.020 0.000 0.846 189 S HN 0.918 nan 8.310 nan 0.000 0.495 190 N N 0.603 119.294 118.700 -0.014 0.000 2.721 190 N HA -0.225 4.515 4.740 0.001 0.000 0.249 190 N C -0.461 174.947 175.510 -0.169 0.000 1.072 190 N CA 0.486 53.450 53.050 -0.145 0.000 0.710 190 N CB -1.535 36.886 38.487 -0.110 0.000 0.993 190 N HN 0.741 nan 8.380 nan 0.000 0.547 191 Y N -1.325 118.969 120.300 -0.011 0.000 2.788 191 Y HA 0.133 4.683 4.550 0.001 0.000 0.341 191 Y C 0.877 176.767 175.900 -0.018 0.000 1.258 191 Y CA -0.484 57.616 58.100 -0.001 0.000 1.503 191 Y CB 0.311 38.764 38.460 -0.010 0.000 1.325 191 Y HN -0.099 nan 8.280 nan 0.000 0.614 192 T N 4.009 118.581 114.554 0.031 0.000 2.907 192 T HA 0.241 4.591 4.350 0.001 0.000 0.298 192 T C -0.304 174.370 174.700 -0.043 0.000 1.017 192 T CA -0.304 61.756 62.100 -0.067 0.000 1.118 192 T CB 0.506 69.374 68.868 -0.000 0.000 0.948 192 T HN 0.793 nan 8.240 nan 0.000 0.531 193 N N 0.000 118.627 118.700 -0.122 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.019 53.050 -0.051 0.000 0.885 193 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667