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 2brj_1_B DATA FIRST_RESID 15 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.574 176.600 -0.043 0.000 0.988 15 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 15 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 16 V N 4.290 124.189 119.914 -0.024 0.000 2.459 16 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 16 V C -0.286 175.799 176.094 -0.015 0.000 1.029 16 V CA -0.721 61.569 62.300 -0.017 0.000 0.874 16 V CB 1.697 33.548 31.823 0.046 0.000 0.985 16 V HN 0.620 nan 8.190 nan 0.000 0.438 17 Q N 2.868 122.642 119.800 -0.044 0.000 2.322 17 Q HA 0.448 4.788 4.340 -0.000 0.000 0.265 17 Q C -0.589 175.362 176.000 -0.082 0.000 0.985 17 Q CA -0.440 55.327 55.803 -0.061 0.000 0.849 17 Q CB 2.767 31.452 28.738 -0.088 0.000 1.274 17 Q HN 0.757 nan 8.270 nan 0.000 0.449 18 E N 2.650 122.793 120.200 -0.096 0.000 2.259 18 E HA 0.369 4.719 4.350 -0.000 0.000 0.281 18 E C -1.535 174.977 176.600 -0.146 0.000 1.027 18 E CA -0.564 55.721 56.400 -0.190 0.000 0.838 18 E CB 0.758 30.355 29.700 -0.172 0.000 1.066 18 E HN 0.317 nan 8.360 nan 0.000 0.401 19 L N 3.206 124.336 121.223 -0.154 0.000 2.439 19 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 19 L C -1.460 175.387 176.870 -0.039 0.000 0.972 19 L CA -0.156 54.634 54.840 -0.083 0.000 0.836 19 L CB 2.095 44.071 42.059 -0.139 0.000 1.255 19 L HN 0.379 nan 8.230 nan 0.000 0.404 20 S N 3.430 119.106 115.700 -0.039 0.000 2.501 20 S HA 0.937 5.407 4.470 -0.000 0.000 0.301 20 S C -0.874 173.728 174.600 0.003 0.000 1.096 20 S CA -0.415 57.692 58.200 -0.155 0.000 1.063 20 S CB 1.847 64.922 63.200 -0.207 0.000 1.042 20 S HN 0.735 nan 8.310 nan 0.000 0.494 21 V N 0.560 120.437 119.914 -0.061 0.000 3.114 21 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 21 V C -2.033 174.145 176.094 0.141 0.000 1.168 21 V CA -0.989 61.415 62.300 0.173 0.000 1.015 21 V CB 1.187 33.174 31.823 0.273 0.000 1.050 21 V HN 0.787 nan 8.190 nan 0.000 0.433 22 Y N 0.677 121.208 120.300 0.384 0.000 2.341 22 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 22 Y C 0.372 176.509 175.900 0.395 0.000 1.014 22 Y CA -0.206 58.141 58.100 0.413 0.000 1.111 22 Y CB 1.855 40.526 38.460 0.353 0.000 1.194 22 Y HN 0.862 nan 8.280 nan 0.000 0.462 23 E N 4.735 125.256 120.200 0.535 0.000 2.133 23 E HA 0.560 4.910 4.350 -0.000 0.000 0.274 23 E C -1.489 175.305 176.600 0.324 0.000 0.930 23 E CA -0.374 56.268 56.400 0.404 0.000 0.770 23 E CB 0.765 30.732 29.700 0.444 0.000 1.104 23 E HN 0.626 nan 8.360 nan 0.000 0.403 24 I N 3.779 124.521 120.570 0.288 0.000 2.499 24 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 24 I C -0.416 175.792 176.117 0.152 0.000 1.048 24 I CA -1.091 60.341 61.300 0.220 0.000 1.062 24 I CB 1.856 40.006 38.000 0.251 0.000 1.238 24 I HN 0.411 nan 8.210 nan 0.000 0.426 25 N N 5.383 124.136 118.700 0.089 0.000 2.415 25 N HA 0.138 4.878 4.740 -0.000 0.000 0.246 25 N C 0.168 175.704 175.510 0.044 0.000 1.078 25 N CA 0.080 53.161 53.050 0.052 0.000 0.942 25 N CB 0.735 39.229 38.487 0.012 0.000 1.140 25 N HN 0.563 nan 8.380 nan 0.000 0.501 26 E N 3.765 123.996 120.200 0.051 0.000 2.444 26 E HA 0.135 4.485 4.350 -0.000 0.000 0.191 26 E C 0.302 176.903 176.600 0.003 0.000 1.041 26 E CA -0.095 56.327 56.400 0.036 0.000 0.883 26 E CB 0.063 29.802 29.700 0.065 0.000 1.024 26 E HN 0.612 nan 8.360 nan 0.000 0.470 27 L N 0.868 122.084 121.223 -0.010 0.000 4.496 27 L HA -0.251 4.089 4.340 -0.000 0.000 0.419 27 L C 0.218 177.043 176.870 -0.076 0.000 1.139 27 L CA 0.907 55.725 54.840 -0.036 0.000 0.975 27 L CB -1.524 40.517 42.059 -0.029 0.000 2.099 27 L HN 0.299 nan 8.230 nan 0.000 0.818 28 D N -0.911 119.440 120.400 -0.081 0.000 2.479 28 D HA 0.134 4.774 4.640 -0.000 0.000 0.218 28 D C 1.173 177.362 176.300 -0.185 0.000 1.177 28 D CA -0.298 53.622 54.000 -0.133 0.000 0.830 28 D CB 0.261 41.021 40.800 -0.066 0.000 1.014 28 D HN 0.399 nan 8.370 nan 0.000 0.503 29 R N 0.085 120.495 120.500 -0.149 0.000 2.596 29 R HA 0.158 4.498 4.340 -0.000 0.000 0.369 29 R C -0.181 176.137 176.300 0.030 0.000 1.042 29 R CA -0.522 55.544 56.100 -0.057 0.000 1.120 29 R CB -0.085 30.220 30.300 0.008 0.000 1.353 29 R HN 0.171 nan 8.270 nan 0.000 0.564 30 H N -1.242 117.831 119.070 0.004 0.000 2.958 30 H HA -0.163 4.393 4.556 -0.000 0.000 0.274 30 H C -0.329 175.007 175.328 0.013 0.000 1.184 30 H CA 1.104 57.155 56.048 0.006 0.000 1.143 30 H CB -1.465 28.296 29.762 -0.000 0.000 1.297 30 H HN 0.155 nan 8.280 nan 0.000 0.356 31 S N 1.362 117.109 115.700 0.078 0.000 2.503 31 S HA 0.528 4.998 4.470 -0.000 0.000 0.301 31 S C -2.127 172.502 174.600 0.047 0.000 1.087 31 S CA -1.155 57.091 58.200 0.077 0.000 1.042 31 S CB 2.155 65.403 63.200 0.080 0.000 1.043 31 S HN 0.124 nan 8.310 nan 0.000 0.489 32 P HA 0.409 nan 4.420 nan 0.000 0.278 32 P C -1.504 175.852 177.300 0.093 0.000 1.258 32 P CA -0.698 62.453 63.100 0.085 0.000 0.811 32 P CB 0.589 32.322 31.700 0.054 0.000 1.063 33 K N 1.554 122.015 120.400 0.102 0.000 2.316 33 K HA 0.418 4.738 4.320 -0.000 0.000 0.267 33 K C -0.605 176.065 176.600 0.117 0.000 1.025 33 K CA -0.387 55.957 56.287 0.094 0.000 0.896 33 K CB -0.416 32.127 32.500 0.071 0.000 1.124 33 K HN 0.332 nan 8.250 nan 0.000 0.451 34 I N 6.358 127.007 120.570 0.132 0.000 2.337 34 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 34 I C -0.319 175.876 176.117 0.131 0.000 1.046 34 I CA -0.515 60.894 61.300 0.182 0.000 1.324 34 I CB 0.609 38.737 38.000 0.213 0.000 1.409 34 I HN 0.394 nan 8.210 nan 0.000 0.494 35 L N 7.070 128.376 121.223 0.138 0.000 2.272 35 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 35 L C -0.057 176.870 176.870 0.096 0.000 1.045 35 L CA -0.638 54.258 54.840 0.093 0.000 0.842 35 L CB 0.539 42.644 42.059 0.077 0.000 1.224 35 L HN 0.451 nan 8.230 nan 0.000 0.430 36 K N 2.659 123.096 120.400 0.063 0.000 2.262 36 K HA 0.270 4.590 4.320 -0.000 0.000 0.282 36 K C 0.380 176.972 176.600 -0.013 0.000 1.066 36 K CA 0.006 56.316 56.287 0.038 0.000 0.901 36 K CB 0.602 33.107 32.500 0.009 0.000 1.089 36 K HN 0.385 nan 8.250 nan 0.000 0.476 37 N N 1.878 120.550 118.700 -0.048 0.000 2.266 37 N HA 0.097 4.837 4.740 -0.000 0.000 0.217 37 N C -0.572 174.745 175.510 -0.322 0.000 1.211 37 N CA -0.097 52.861 53.050 -0.153 0.000 0.881 37 N CB 0.700 39.121 38.487 -0.110 0.000 1.153 37 N HN 0.514 nan 8.380 nan 0.000 0.489 38 A N 0.791 123.490 122.820 -0.201 0.000 2.425 38 A HA 0.343 4.663 4.320 -0.000 0.000 0.249 38 A C -0.108 177.349 177.584 -0.211 0.000 1.084 38 A CA -0.114 51.787 52.037 -0.226 0.000 0.781 38 A CB -0.399 18.568 19.000 -0.054 0.000 1.019 38 A HN 0.191 nan 8.150 nan 0.000 0.490 39 F N 2.252 122.209 119.950 0.012 0.000 2.783 39 F HA 0.303 4.830 4.527 -0.000 0.000 0.338 39 F C 1.180 176.972 175.800 -0.013 0.000 1.178 39 F CA 0.502 58.502 58.000 -0.000 0.000 1.343 39 F CB 0.029 39.031 39.000 0.003 0.000 1.496 39 F HN 0.492 nan 8.300 nan 0.000 0.583 40 S N 0.141 115.902 115.700 0.101 0.000 2.570 40 S HA 0.582 5.052 4.470 -0.000 0.000 0.270 40 S C -0.435 174.145 174.600 -0.032 0.000 1.149 40 S CA -0.798 57.420 58.200 0.030 0.000 0.837 40 S CB 0.920 64.121 63.200 0.003 0.000 1.124 40 S HN 0.190 nan 8.310 nan 0.000 0.465 44 G N 1.198 110.112 108.800 0.191 0.000 2.660 44 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 44 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 44 G C -2.080 172.856 174.900 0.060 0.000 1.432 44 G CA -1.123 44.031 45.100 0.089 0.000 0.807 44 G HN 0.684 nan 8.290 nan 0.000 0.485 45 L N 0.992 122.232 121.223 0.029 0.000 2.578 45 L HA 0.394 4.734 4.340 -0.000 0.000 0.279 45 L C 1.513 178.385 176.870 0.004 0.000 1.227 45 L CA 2.809 57.660 54.840 0.019 0.000 0.900 45 L CB 0.522 42.591 42.059 0.016 0.000 1.144 45 L HN 1.831 nan 8.230 nan 0.000 0.496 46 G N 2.431 111.240 108.800 0.014 0.000 2.352 46 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.204 46 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.204 46 G C -0.011 174.906 174.900 0.029 0.000 1.004 46 G CA -0.015 45.081 45.100 -0.008 0.000 0.648 46 G HN 0.613 nan 8.290 nan 0.000 0.491 47 D N 1.269 121.717 120.400 0.079 0.000 2.350 47 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 47 D C 0.495 176.894 176.300 0.165 0.000 1.119 47 D CA 0.409 54.503 54.000 0.157 0.000 0.886 47 D CB 1.400 42.389 40.800 0.316 0.000 1.195 47 D HN 0.374 nan 8.370 nan 0.000 0.437 48 L N 1.167 122.487 121.223 0.162 0.000 2.381 48 L HA 0.517 4.857 4.340 -0.000 0.000 0.268 48 L C -0.577 176.392 176.870 0.164 0.000 0.997 48 L CA -1.038 53.891 54.840 0.148 0.000 0.818 48 L CB 2.344 44.464 42.059 0.101 0.000 1.310 48 L HN 0.004 nan 8.230 nan 0.000 0.416 49 V N 2.624 122.628 119.914 0.150 0.000 2.380 49 V HA 0.271 4.391 4.120 -0.000 0.000 0.268 49 V C -2.375 173.811 176.094 0.152 0.000 1.008 49 V CA -1.480 60.899 62.300 0.133 0.000 0.823 49 V CB 1.166 33.024 31.823 0.058 0.000 1.053 49 V HN 0.551 nan 8.190 nan 0.000 0.446 50 P HA 0.350 nan 4.420 nan 0.000 0.268 50 P C -0.740 176.637 177.300 0.128 0.000 1.205 50 P CA 0.222 63.363 63.100 0.069 0.000 0.771 50 P CB 0.323 32.032 31.700 0.015 0.000 0.858 51 F N -1.266 118.625 119.950 -0.099 0.000 2.668 51 F HA 0.809 5.336 4.527 0.000 0.000 0.309 51 F C -1.201 174.532 175.800 -0.111 0.000 1.117 51 F CA -0.892 57.037 58.000 -0.118 0.000 0.951 51 F CB 1.639 40.522 39.000 -0.196 0.000 1.323 51 F HN 0.241 nan 8.300 nan 0.000 0.451 52 T N 2.129 116.680 114.554 -0.006 0.000 3.483 52 T HA 0.439 4.789 4.350 -0.000 0.000 0.329 52 T C -1.885 172.845 174.700 0.051 0.000 1.014 52 T CA -0.556 61.500 62.100 -0.073 0.000 1.056 52 T CB 0.608 69.405 68.868 -0.117 0.000 1.090 52 T HN 0.819 nan 8.240 nan 0.000 0.460 53 N N 2.848 121.593 118.700 0.075 0.000 2.531 53 N HA 0.556 5.296 4.740 -0.000 0.000 0.290 53 N C -0.703 174.826 175.510 0.031 0.000 1.257 53 N CA -0.783 52.309 53.050 0.070 0.000 0.863 53 N CB 1.599 40.147 38.487 0.102 0.000 1.320 53 N HN 0.568 nan 8.380 nan 0.000 0.538 54 K N 0.357 120.780 120.400 0.039 0.000 2.118 54 K HA 0.444 4.764 4.320 -0.000 0.000 0.264 54 K C -0.796 175.781 176.600 -0.037 0.000 1.000 54 K CA -0.523 55.737 56.287 -0.044 0.000 0.929 54 K CB 0.899 33.359 32.500 -0.067 0.000 1.021 54 K HN 0.208 nan 8.250 nan 0.000 0.463 55 L N 2.885 123.992 121.223 -0.193 0.000 2.381 55 L HA 0.414 4.754 4.340 -0.000 0.000 0.274 55 L C -1.697 175.023 176.870 -0.249 0.000 0.988 55 L CA -0.380 54.403 54.840 -0.095 0.000 0.824 55 L CB 0.931 42.910 42.059 -0.134 0.000 1.263 55 L HN 0.499 nan 8.230 nan 0.000 0.410 56 Y N 0.889 121.274 120.300 0.142 0.000 2.562 56 Y HA 0.596 5.146 4.550 0.000 0.000 0.343 56 Y C 0.734 176.768 175.900 0.223 0.000 1.025 56 Y CA -0.667 57.527 58.100 0.155 0.000 1.082 56 Y CB 1.761 40.313 38.460 0.154 0.000 1.264 56 Y HN 0.691 nan 8.280 nan 0.000 0.478 57 T N -1.924 112.858 114.554 0.382 0.000 2.855 57 T HA 0.105 4.455 4.350 -0.000 0.000 0.322 57 T C 1.413 176.366 174.700 0.421 0.000 1.088 57 T CA 0.012 62.316 62.100 0.340 0.000 1.104 57 T CB 0.714 69.741 68.868 0.264 0.000 0.996 57 T HN 0.916 nan 8.240 nan 0.000 0.549 58 G N 1.131 110.154 108.800 0.371 0.000 2.450 58 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 58 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 58 G C 1.065 176.243 174.900 0.464 0.000 1.130 58 G CA 0.894 46.273 45.100 0.465 0.000 0.760 58 G HN 0.955 nan 8.290 nan 0.000 0.557 59 D N -0.257 120.316 120.400 0.289 0.000 2.349 59 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 59 D C 1.558 177.939 176.300 0.134 0.000 1.029 59 D CA -0.290 53.824 54.000 0.190 0.000 0.879 59 D CB -0.275 40.604 40.800 0.132 0.000 0.906 59 D HN 0.318 nan 8.370 nan 0.000 0.528 60 L N -1.516 119.813 121.223 0.177 0.000 4.625 60 L HA -0.333 4.007 4.340 -0.000 0.000 0.428 60 L C 1.464 178.358 176.870 0.040 0.000 1.129 60 L CA 1.019 55.893 54.840 0.056 0.000 0.978 60 L CB -1.260 40.709 42.059 -0.150 0.000 2.043 60 L HN 0.111 nan 8.230 nan 0.000 0.847 61 K N -0.023 120.433 120.400 0.094 0.000 2.228 61 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 61 K C 0.492 177.160 176.600 0.114 0.000 1.051 61 K CA 0.905 57.239 56.287 0.078 0.000 0.960 61 K CB 0.159 32.705 32.500 0.076 0.000 0.743 61 K HN 0.288 nan 8.250 nan 0.000 0.458 62 K N 0.910 121.418 120.400 0.180 0.000 2.422 62 K HA 0.267 4.587 4.320 -0.000 0.000 0.251 62 K C -1.010 175.737 176.600 0.246 0.000 0.933 62 K CA -1.022 55.372 56.287 0.179 0.000 0.798 62 K CB 2.292 34.882 32.500 0.149 0.000 1.238 62 K HN -0.196 nan 8.250 nan 0.000 0.428 63 R N 1.750 122.312 120.500 0.104 0.000 2.370 63 R HA 0.050 4.389 4.340 -0.000 0.000 0.309 63 R C 0.587 176.838 176.300 -0.081 0.000 1.059 63 R CA 0.046 56.034 56.100 -0.188 0.000 0.981 63 R CB 0.431 30.488 30.300 -0.406 0.000 0.972 63 R HN 0.589 nan 8.270 nan 0.000 0.437 64 V N 1.620 121.495 119.914 -0.064 0.000 3.085 64 V HA 0.586 4.706 4.120 -0.000 0.000 0.245 64 V C 0.820 176.951 176.094 0.063 0.000 1.114 64 V CA 1.191 63.536 62.300 0.075 0.000 1.108 64 V CB -0.181 31.707 31.823 0.108 0.000 0.798 64 V HN 0.821 nan 8.190 nan 0.000 0.471 65 G N 1.168 109.935 108.800 -0.056 0.000 2.600 65 G HA2 0.381 4.341 3.960 -0.000 0.000 0.103 65 G HA3 0.381 4.341 3.960 -0.000 0.000 0.103 65 G C -1.222 173.641 174.900 -0.062 0.000 1.090 65 G CA -0.165 44.935 45.100 0.001 0.000 1.090 65 G HN 1.124 nan 8.290 nan 0.000 0.500 66 I N -1.288 119.269 120.570 -0.021 0.000 3.102 66 I HA 0.818 4.988 4.170 -0.000 0.000 0.310 66 I C -0.143 175.971 176.117 -0.004 0.000 1.246 66 I CA -0.759 60.529 61.300 -0.021 0.000 0.979 66 I CB 2.160 40.145 38.000 -0.026 0.000 1.267 66 I HN 0.754 nan 8.210 nan 0.000 0.451 67 T N 0.721 115.241 114.554 -0.058 0.000 2.943 67 T HA 0.891 5.241 4.350 -0.000 0.000 0.284 67 T C -0.281 174.340 174.700 -0.132 0.000 1.015 67 T CA -0.537 61.481 62.100 -0.137 0.000 1.042 67 T CB 1.708 70.488 68.868 -0.146 0.000 1.055 67 T HN 1.321 nan 8.240 nan 0.000 0.500 68 A N 0.348 123.047 122.820 -0.201 0.000 2.491 68 A HA 0.888 5.208 4.320 -0.000 0.000 0.293 68 A C 0.064 177.393 177.584 -0.425 0.000 1.047 68 A CA -0.094 51.741 52.037 -0.337 0.000 0.735 68 A CB 1.050 19.987 19.000 -0.104 0.000 1.281 68 A HN 1.852 nan 8.150 nan 0.000 0.398 69 G N -0.265 108.064 108.800 -0.784 0.000 2.455 69 G HA2 0.579 4.539 3.960 -0.000 0.000 0.223 69 G HA3 0.579 4.539 3.960 -0.000 0.000 0.223 69 G C -2.235 172.381 174.900 -0.473 0.000 1.226 69 G CA 0.178 44.995 45.100 -0.471 0.000 0.948 69 G HN 1.911 nan 8.290 nan 0.000 0.478 70 L N -0.076 121.103 121.223 -0.075 0.000 2.436 70 L HA 0.797 5.137 4.340 -0.000 0.000 0.268 70 L C -0.842 176.178 176.870 0.249 0.000 0.974 70 L CA -0.576 54.330 54.840 0.110 0.000 0.826 70 L CB 1.748 43.851 42.059 0.074 0.000 1.291 70 L HN 0.753 nan 8.230 nan 0.000 0.406 71 C N 4.212 123.643 119.300 0.217 0.000 2.295 71 C HA 0.691 5.151 4.460 -0.000 0.000 0.331 71 C C -0.041 175.070 174.990 0.203 0.000 1.280 71 C CA -0.765 58.316 59.018 0.105 0.000 1.746 71 C CB 0.995 28.538 27.740 -0.329 0.000 2.328 71 C HN 0.548 nan 8.230 nan 0.000 0.521 72 V N 5.752 125.816 119.914 0.249 0.000 2.350 72 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 72 V C 0.223 176.457 176.094 0.232 0.000 1.028 72 V CA -0.333 62.092 62.300 0.208 0.000 0.860 72 V CB 1.277 33.188 31.823 0.146 0.000 0.990 72 V HN 0.705 nan 8.190 nan 0.000 0.453 73 V N 6.749 126.764 119.914 0.168 0.000 2.585 73 V HA 0.070 4.190 4.120 -0.000 0.000 0.296 73 V C 1.084 177.151 176.094 -0.045 0.000 1.035 73 V CA 0.359 62.619 62.300 -0.067 0.000 1.084 73 V CB 0.856 32.618 31.823 -0.101 0.000 0.953 73 V HN 0.669 nan 8.190 nan 0.000 0.483 74 I N 2.824 123.330 120.570 -0.106 0.000 2.947 74 I HA 0.225 4.395 4.170 -0.000 0.000 0.263 74 I C 0.932 177.022 176.117 -0.045 0.000 1.130 74 I CA 0.932 62.206 61.300 -0.042 0.000 1.448 74 I CB -0.179 37.809 38.000 -0.020 0.000 1.222 74 I HN 0.901 nan 8.210 nan 0.000 0.453 75 E N -0.171 119.978 120.200 -0.085 0.000 2.388 75 E HA 0.189 4.539 4.350 -0.000 0.000 0.280 75 E C -1.189 175.394 176.600 -0.029 0.000 1.019 75 E CA -0.684 55.697 56.400 -0.032 0.000 0.806 75 E CB 1.536 31.224 29.700 -0.020 0.000 1.246 75 E HN 0.050 nan 8.360 nan 0.000 0.443 76 H N 0.671 119.703 119.070 -0.062 0.000 2.582 76 H HA 0.393 4.948 4.556 -0.000 0.000 0.345 76 H C -0.825 174.460 175.328 -0.072 0.000 1.104 76 H CA -0.084 55.931 56.048 -0.055 0.000 1.390 76 H CB 1.269 31.025 29.762 -0.010 0.000 1.461 76 H HN 0.279 nan 8.280 nan 0.000 0.551 77 V N 9.258 128.793 119.914 -0.632 0.000 2.235 77 V HA 0.159 4.279 4.120 -0.000 0.000 0.266 77 V C -1.668 174.013 176.094 -0.687 0.000 1.055 77 V CA -1.105 60.877 62.300 -0.530 0.000 0.844 77 V CB 1.041 32.583 31.823 -0.469 0.000 1.097 77 V HN 0.837 nan 8.190 nan 0.000 0.453 78 P HA -0.176 nan 4.420 nan 0.000 0.217 78 P C 1.419 178.577 177.300 -0.236 0.000 1.150 78 P CA 1.243 64.145 63.100 -0.329 0.000 0.832 78 P CB 0.382 32.036 31.700 -0.076 0.000 0.787 79 E N 0.648 120.708 120.200 -0.235 0.000 2.265 79 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 79 E C 1.186 177.637 176.600 -0.248 0.000 0.996 79 E CA 1.098 57.381 56.400 -0.195 0.000 0.832 79 E CB -0.479 29.122 29.700 -0.165 0.000 0.756 79 E HN 0.205 nan 8.360 nan 0.000 0.491 80 K N 0.663 120.827 120.400 -0.394 0.000 2.358 80 K HA 0.117 4.437 4.320 -0.000 0.000 0.200 80 K C -0.224 176.177 176.600 -0.332 0.000 1.030 80 K CA -0.122 55.879 56.287 -0.477 0.000 1.097 80 K CB 0.602 32.449 32.500 -1.089 0.000 0.862 80 K HN -0.028 nan 8.250 nan 0.000 0.534 81 K N 0.435 120.679 120.400 -0.261 0.000 3.148 81 K HA -0.192 4.128 4.320 -0.000 0.000 0.267 81 K C 0.252 176.788 176.600 -0.107 0.000 0.996 81 K CA 0.839 57.050 56.287 -0.128 0.000 0.737 81 K CB -1.548 30.922 32.500 -0.049 0.000 1.308 81 K HN 0.499 nan 8.250 nan 0.000 0.470 82 G N -0.844 107.831 108.800 -0.208 0.000 2.619 82 G HA2 0.640 4.600 3.960 -0.000 0.000 0.305 82 G HA3 0.640 4.600 3.960 -0.000 0.000 0.305 82 G C -1.626 173.221 174.900 -0.088 0.000 1.330 82 G CA -0.914 44.148 45.100 -0.064 0.000 0.789 82 G HN -0.012 nan 8.290 nan 0.000 0.487 83 E N -0.197 119.969 120.200 -0.055 0.000 2.312 83 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 83 E C -0.826 175.603 176.600 -0.284 0.000 0.894 83 E CA -0.959 55.302 56.400 -0.232 0.000 0.773 83 E CB 2.873 32.228 29.700 -0.574 0.000 1.241 83 E HN 0.580 nan 8.360 nan 0.000 0.432 84 R N 1.847 122.161 120.500 -0.311 0.000 2.295 84 R HA 0.464 4.804 4.340 -0.000 0.000 0.324 84 R C -1.158 174.889 176.300 -0.422 0.000 0.968 84 R CA -0.308 55.635 56.100 -0.262 0.000 0.837 84 R CB 0.404 30.653 30.300 -0.084 0.000 1.133 84 R HN 0.297 nan 8.270 nan 0.000 0.450 85 F N 1.567 121.437 119.950 -0.134 0.000 2.507 85 F HA 0.318 4.845 4.527 -0.000 0.000 0.327 85 F C 0.157 175.977 175.800 0.032 0.000 1.068 85 F CA -0.858 57.109 58.000 -0.055 0.000 0.965 85 F CB 1.780 40.763 39.000 -0.029 0.000 1.192 85 F HN 0.464 nan 8.300 nan 0.000 0.476 86 E N 1.493 121.850 120.200 0.262 0.000 2.145 86 E HA 0.675 5.025 4.350 -0.000 0.000 0.270 86 E C -1.427 175.322 176.600 0.249 0.000 0.906 86 E CA -0.525 56.004 56.400 0.216 0.000 0.761 86 E CB 1.296 31.087 29.700 0.151 0.000 1.116 86 E HN 0.679 nan 8.360 nan 0.000 0.408 87 A N 3.566 126.554 122.820 0.280 0.000 2.342 87 A HA 0.707 5.027 4.320 -0.000 0.000 0.323 87 A C -0.748 177.067 177.584 0.386 0.000 1.125 87 A CA -0.678 51.561 52.037 0.337 0.000 0.785 87 A CB 1.488 20.718 19.000 0.385 0.000 1.221 87 A HN 0.576 nan 8.150 nan 0.000 0.463 88 T N 3.048 117.833 114.554 0.386 0.000 2.930 88 T HA 0.617 4.966 4.350 -0.000 0.000 0.313 88 T C -1.191 173.733 174.700 0.373 0.000 1.019 88 T CA -0.100 62.184 62.100 0.307 0.000 1.004 88 T CB 0.041 69.019 68.868 0.183 0.000 0.987 88 T HN 0.827 nan 8.240 nan 0.000 0.456 89 Y N -0.432 119.915 120.300 0.078 0.000 2.713 89 Y HA 0.816 5.366 4.550 -0.000 0.000 0.335 89 Y C -0.996 174.905 175.900 0.002 0.000 1.222 89 Y CA -1.451 56.636 58.100 -0.022 0.000 1.061 89 Y CB 0.594 39.008 38.460 -0.077 0.000 1.314 89 Y HN 0.350 nan 8.280 nan 0.000 0.453 90 S N 0.566 116.266 115.700 -0.001 0.000 2.600 90 S HA 0.758 5.228 4.470 -0.000 0.000 0.300 90 S C -1.660 172.766 174.600 -0.290 0.000 1.087 90 S CA -0.714 57.417 58.200 -0.115 0.000 0.965 90 S CB 1.140 64.198 63.200 -0.237 0.000 1.089 90 S HN 0.479 nan 8.310 nan 0.000 0.496 91 F N 1.631 121.370 119.950 -0.352 0.000 2.426 91 F HA 0.468 4.995 4.527 -0.000 0.000 0.348 91 F C -0.764 174.757 175.800 -0.465 0.000 1.124 91 F CA -0.681 57.127 58.000 -0.320 0.000 1.008 91 F CB 0.921 39.781 39.000 -0.232 0.000 1.139 91 F HN 0.465 nan 8.300 nan 0.000 0.452 92 Y N 2.905 123.180 120.300 -0.042 0.000 2.331 92 Y HA 0.391 4.941 4.550 -0.000 0.000 0.338 92 Y C -0.378 175.457 175.900 -0.108 0.000 0.992 92 Y CA -0.785 57.342 58.100 0.044 0.000 1.121 92 Y CB 0.940 39.400 38.460 0.001 0.000 1.184 92 Y HN 0.486 nan 8.280 nan 0.000 0.469 93 F N 2.070 122.200 119.950 0.300 0.000 2.893 93 F HA 0.408 4.935 4.527 -0.000 0.000 0.340 93 F C 1.163 177.155 175.800 0.319 0.000 1.300 93 F CA -0.249 57.950 58.000 0.333 0.000 1.227 93 F CB 0.233 39.503 39.000 0.450 0.000 1.044 93 F HN 0.844 nan 8.300 nan 0.000 0.512 94 G N 0.804 109.798 108.800 0.323 0.000 2.596 94 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.295 94 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.295 94 G C 0.832 175.811 174.900 0.131 0.000 1.240 94 G CA 0.689 45.889 45.100 0.167 0.000 0.985 94 G HN 0.316 nan 8.290 nan 0.000 0.555 95 D N -0.152 120.230 120.400 -0.031 0.000 2.348 95 D HA 0.051 4.691 4.640 -0.000 0.000 0.216 95 D C 2.045 178.331 176.300 -0.022 0.000 0.970 95 D CA 0.959 54.920 54.000 -0.064 0.000 0.889 95 D CB -0.151 40.555 40.800 -0.156 0.000 0.912 95 D HN 0.445 nan 8.370 nan 0.000 0.524 96 Y N 0.588 120.965 120.300 0.129 0.000 2.352 96 Y HA 0.133 4.683 4.550 -0.000 0.000 0.292 96 Y C 2.003 177.954 175.900 0.085 0.000 1.136 96 Y CA 0.781 58.910 58.100 0.048 0.000 1.227 96 Y CB -0.213 38.274 38.460 0.046 0.000 0.991 96 Y HN 0.026 nan 8.280 nan 0.000 0.545 97 G N -0.846 108.202 108.800 0.414 0.000 2.337 97 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.197 97 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.197 97 G C -1.057 174.190 174.900 0.578 0.000 1.238 97 G CA -0.436 44.924 45.100 0.433 0.000 1.119 97 G HN 0.575 nan 8.290 nan 0.000 0.514 98 H N -0.958 118.302 119.070 0.318 0.000 3.008 98 H HA 0.768 5.324 4.556 -0.000 0.000 0.354 98 H C -1.681 173.512 175.328 -0.226 0.000 1.252 98 H CA -0.957 55.077 56.048 -0.025 0.000 1.117 98 H CB 1.434 30.948 29.762 -0.413 0.000 1.857 98 H HN 0.719 nan 8.280 nan 0.000 0.547 99 L N 1.556 122.509 121.223 -0.451 0.000 2.346 99 L HA 0.452 4.792 4.340 -0.000 0.000 0.274 99 L C -0.222 176.601 176.870 -0.079 0.000 1.007 99 L CA -0.717 53.829 54.840 -0.490 0.000 0.818 99 L CB 2.179 43.764 42.059 -0.790 0.000 1.284 99 L HN 0.578 nan 8.230 nan 0.000 0.424 100 S N 1.557 117.230 115.700 -0.045 0.000 2.532 100 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 100 S C -0.630 173.991 174.600 0.035 0.000 1.083 100 S CA -0.663 57.580 58.200 0.071 0.000 1.025 100 S CB 2.267 65.549 63.200 0.136 0.000 1.056 100 S HN 0.436 nan 8.310 nan 0.000 0.494 101 V N 0.858 120.776 119.914 0.008 0.000 3.130 101 V HA 0.943 5.063 4.120 -0.000 0.000 0.310 101 V C -1.483 174.635 176.094 0.040 0.000 1.158 101 V CA -0.865 61.431 62.300 -0.006 0.000 1.029 101 V CB 1.965 33.741 31.823 -0.078 0.000 1.057 101 V HN 0.755 nan 8.190 nan 0.000 0.436 102 Q N 0.674 120.523 119.800 0.082 0.000 2.284 102 Q HA 0.818 5.158 4.340 -0.000 0.000 0.269 102 Q C -0.534 175.552 176.000 0.143 0.000 1.026 102 Q CA 0.665 56.547 55.803 0.132 0.000 0.831 102 Q CB 1.755 30.560 28.738 0.111 0.000 1.322 102 Q HN 2.161 nan 8.270 nan 0.000 0.419 103 G N 2.506 111.416 108.800 0.183 0.000 2.351 103 G HA2 0.272 4.232 3.960 -0.000 0.000 0.279 103 G HA3 0.272 4.232 3.960 -0.000 0.000 0.279 103 G C -3.132 171.893 174.900 0.207 0.000 1.297 103 G CA -0.396 44.808 45.100 0.173 0.000 0.886 103 G HN 0.540 nan 8.290 nan 0.000 0.493 104 P HA 0.361 nan 4.420 nan 0.000 0.286 104 P C -1.619 175.826 177.300 0.243 0.000 1.269 104 P CA -0.144 63.062 63.100 0.178 0.000 0.787 104 P CB 1.094 32.861 31.700 0.111 0.000 0.920 105 Y N 4.555 124.921 120.300 0.111 0.000 2.345 105 Y HA 0.495 5.045 4.550 -0.000 0.000 0.331 105 Y C -1.171 174.762 175.900 0.056 0.000 0.959 105 Y CA -1.114 57.030 58.100 0.073 0.000 1.204 105 Y CB 0.952 39.440 38.460 0.047 0.000 1.135 105 Y HN 0.162 nan 8.280 nan 0.000 0.477 106 L N 6.422 127.465 121.223 -0.299 0.000 2.305 106 L HA 0.280 4.620 4.340 -0.000 0.000 0.284 106 L C 1.201 177.601 176.870 -0.784 0.000 1.013 106 L CA -0.599 53.846 54.840 -0.659 0.000 0.819 106 L CB 1.974 43.528 42.059 -0.841 0.000 1.227 106 L HN 0.803 nan 8.230 nan 0.000 0.417 107 T N -1.832 112.279 114.554 -0.739 0.000 3.051 107 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 107 T C 1.164 175.683 174.700 -0.302 0.000 1.127 107 T CA 1.137 62.905 62.100 -0.554 0.000 1.107 107 T CB -0.365 68.116 68.868 -0.644 0.000 0.898 107 T HN 0.682 nan 8.240 nan 0.000 0.517 108 Y N 1.076 121.248 120.300 -0.213 0.000 2.444 108 Y HA 0.533 5.083 4.550 -0.000 0.000 0.249 108 Y C 0.330 176.186 175.900 -0.073 0.000 1.134 108 Y CA -1.026 56.990 58.100 -0.139 0.000 1.261 108 Y CB 0.143 38.514 38.460 -0.148 0.000 1.143 108 Y HN 0.527 nan 8.280 nan 0.000 0.523 109 E N -0.684 119.320 120.200 -0.327 0.000 2.407 109 E HA 0.220 4.570 4.350 -0.000 0.000 0.279 109 E C -1.690 174.817 176.600 -0.156 0.000 1.012 109 E CA -1.022 55.288 56.400 -0.150 0.000 0.800 109 E CB 0.969 30.637 29.700 -0.054 0.000 1.276 109 E HN -0.093 nan 8.360 nan 0.000 0.452 110 D N 1.136 121.491 120.400 -0.076 0.000 2.400 110 D HA 0.278 4.918 4.640 -0.000 0.000 0.238 110 D C -0.145 176.108 176.300 -0.079 0.000 1.157 110 D CA 0.538 54.486 54.000 -0.087 0.000 0.889 110 D CB 1.144 41.895 40.800 -0.081 0.000 1.199 110 D HN 0.541 nan 8.370 nan 0.000 0.436 111 S N -0.398 115.236 115.700 -0.110 0.000 2.671 111 S HA 0.720 5.190 4.470 -0.000 0.000 0.277 111 S C -1.135 173.379 174.600 -0.144 0.000 1.165 111 S CA -0.977 57.207 58.200 -0.027 0.000 0.822 111 S CB 1.045 64.262 63.200 0.029 0.000 1.150 111 S HN 0.252 nan 8.310 nan 0.000 0.479 112 F N 0.407 120.367 119.950 0.017 0.000 2.482 112 F HA 0.693 5.220 4.527 -0.000 0.000 0.331 112 F C -0.617 175.204 175.800 0.035 0.000 1.115 112 F CA -0.715 57.293 58.000 0.014 0.000 0.955 112 F CB 1.663 40.662 39.000 -0.002 0.000 1.136 112 F HN 0.419 nan 8.300 nan 0.000 0.452 113 L N 2.649 123.982 121.223 0.182 0.000 2.322 113 L HA 0.771 5.111 4.340 -0.000 0.000 0.269 113 L C -0.047 176.899 176.870 0.126 0.000 1.012 113 L CA -0.820 54.107 54.840 0.144 0.000 0.815 113 L CB 1.542 43.672 42.059 0.119 0.000 1.295 113 L HN 0.657 nan 8.230 nan 0.000 0.438 114 A N 2.250 125.135 122.820 0.108 0.000 2.363 114 A HA 0.587 4.907 4.320 -0.000 0.000 0.270 114 A C -0.163 177.469 177.584 0.078 0.000 1.121 114 A CA -0.300 51.794 52.037 0.096 0.000 0.800 114 A CB -0.243 18.809 19.000 0.087 0.000 1.052 114 A HN 0.625 nan 8.150 nan 0.000 0.493 115 I N 3.142 123.765 120.570 0.088 0.000 2.363 115 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 115 I C 1.601 177.764 176.117 0.078 0.000 1.075 115 I CA 0.109 61.454 61.300 0.076 0.000 1.333 115 I CB 1.134 39.184 38.000 0.083 0.000 1.415 115 I HN 0.901 nan 8.210 nan 0.000 0.502 116 T N 1.578 116.167 114.554 0.058 0.000 3.067 116 T HA 0.374 4.724 4.350 -0.000 0.000 0.257 116 T C 0.792 175.522 174.700 0.050 0.000 1.105 116 T CA 0.299 62.435 62.100 0.060 0.000 1.104 116 T CB 0.340 69.245 68.868 0.062 0.000 0.925 116 T HN 0.827 nan 8.240 nan 0.000 0.498 117 G N -1.283 107.532 108.800 0.024 0.000 2.341 117 G HA2 0.498 4.458 3.960 -0.000 0.000 0.293 117 G HA3 0.498 4.458 3.960 -0.000 0.000 0.293 117 G C -0.721 174.115 174.900 -0.106 0.000 1.298 117 G CA -0.371 44.729 45.100 -0.001 0.000 0.868 117 G HN 0.760 nan 8.290 nan 0.000 0.540 118 G N -1.711 107.002 108.800 -0.144 0.000 2.721 118 G HA2 1.077 5.037 3.960 -0.000 0.000 0.296 118 G HA3 1.077 5.037 3.960 -0.000 0.000 0.296 118 G C -0.788 173.962 174.900 -0.251 0.000 1.383 118 G CA 0.524 45.424 45.100 -0.334 0.000 0.788 118 G HN 2.169 nan 8.290 nan 0.000 0.500 119 A N -2.128 120.543 122.820 -0.249 0.000 2.594 119 A HA 1.050 5.370 4.320 -0.000 0.000 0.291 119 A C 0.679 178.307 177.584 0.073 0.000 1.105 119 A CA 0.581 52.610 52.037 -0.013 0.000 0.694 119 A CB 1.059 20.137 19.000 0.130 0.000 1.291 119 A HN 2.748 nan 8.150 nan 0.000 0.410 120 G N -0.077 108.758 108.800 0.058 0.000 2.531 120 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.274 120 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.274 120 G C 1.159 176.004 174.900 -0.091 0.000 1.159 120 G CA 1.155 46.270 45.100 0.025 0.000 0.969 120 G HN 2.239 nan 8.290 nan 0.000 0.554 121 I N -1.829 118.600 120.570 -0.236 0.000 2.756 121 I HA 0.217 4.387 4.170 -0.000 0.000 0.262 121 I C 2.075 177.846 176.117 -0.576 0.000 1.225 121 I CA 1.857 62.889 61.300 -0.447 0.000 1.472 121 I CB -0.327 37.301 38.000 -0.619 0.000 1.094 121 I HN 0.211 nan 8.210 nan 0.000 0.454 122 F N 1.574 121.413 119.950 -0.185 0.000 2.732 122 F HA 0.288 4.815 4.527 -0.000 0.000 0.303 122 F C 1.286 176.979 175.800 -0.179 0.000 1.110 122 F CA -0.471 57.384 58.000 -0.242 0.000 1.355 122 F CB -0.538 38.253 39.000 -0.348 0.000 1.081 122 F HN 0.070 nan 8.300 nan 0.000 0.565 123 E N 1.095 121.285 120.200 -0.017 0.000 2.529 123 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 123 E C 1.361 177.965 176.600 0.005 0.000 0.966 123 E CA 1.134 57.529 56.400 -0.008 0.000 0.937 123 E CB 0.546 30.238 29.700 -0.012 0.000 0.923 123 E HN 0.576 nan 8.360 nan 0.000 0.468 124 G N 2.870 111.686 108.800 0.028 0.000 2.179 124 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 124 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 124 G C 0.421 175.400 174.900 0.131 0.000 0.977 124 G CA 0.404 45.545 45.100 0.070 0.000 0.641 124 G HN 0.905 nan 8.290 nan 0.000 0.533 125 A N -0.066 122.798 122.820 0.073 0.000 2.540 125 A HA 0.623 4.943 4.320 -0.000 0.000 0.239 125 A C 0.062 177.738 177.584 0.153 0.000 1.061 125 A CA 1.058 53.125 52.037 0.050 0.000 0.758 125 A CB -0.049 18.941 19.000 -0.016 0.000 0.991 125 A HN 1.924 nan 8.150 nan 0.000 0.502 126 Y N -0.530 119.768 120.300 -0.004 0.000 2.689 126 Y HA 0.809 5.359 4.550 -0.000 0.000 0.333 126 Y C 0.365 176.284 175.900 0.033 0.000 1.190 126 Y CA -0.567 57.538 58.100 0.009 0.000 1.063 126 Y CB 0.567 39.031 38.460 0.007 0.000 1.294 126 Y HN 1.845 nan 8.280 nan 0.000 0.466 127 G N 0.772 109.666 108.800 0.157 0.000 2.265 127 G HA2 0.344 4.304 3.960 -0.000 0.000 0.246 127 G HA3 0.344 4.304 3.960 -0.000 0.000 0.246 127 G C -1.929 173.043 174.900 0.121 0.000 1.299 127 G CA -0.362 44.783 45.100 0.076 0.000 1.117 127 G HN 1.278 nan 8.290 nan 0.000 0.485 128 Q N -1.745 118.144 119.800 0.149 0.000 2.501 128 Q HA 0.787 5.127 4.340 -0.000 0.000 0.288 128 Q C -1.682 174.461 176.000 0.240 0.000 1.051 128 Q CA -1.119 54.798 55.803 0.191 0.000 0.788 128 Q CB 2.810 31.661 28.738 0.189 0.000 1.469 128 Q HN 1.670 nan 8.270 nan 0.000 0.416 129 V N 0.678 120.667 119.914 0.125 0.000 2.709 129 V HA 0.509 4.629 4.120 -0.000 0.000 0.308 129 V C -1.328 174.619 176.094 -0.245 0.000 1.062 129 V CA -0.676 61.502 62.300 -0.204 0.000 0.901 129 V CB 2.011 33.293 31.823 -0.902 0.000 1.003 129 V HN 0.825 nan 8.190 nan 0.000 0.425 130 K N 5.649 125.777 120.400 -0.453 0.000 2.234 130 K HA 0.535 4.855 4.320 -0.000 0.000 0.282 130 K C -1.008 175.274 176.600 -0.530 0.000 1.039 130 K CA -0.499 55.275 56.287 -0.855 0.000 0.928 130 K CB 1.262 33.270 32.500 -0.819 0.000 1.039 130 K HN 0.758 nan 8.250 nan 0.000 0.470 131 L N 4.615 125.560 121.223 -0.464 0.000 2.287 131 L HA 0.318 4.658 4.340 -0.000 0.000 0.287 131 L C -1.206 175.444 176.870 -0.366 0.000 1.022 131 L CA -0.368 54.182 54.840 -0.483 0.000 0.814 131 L CB 1.218 43.142 42.059 -0.226 0.000 1.217 131 L HN 0.718 nan 8.230 nan 0.000 0.420 132 Q N 4.924 124.499 119.800 -0.375 0.000 2.327 132 Q HA 0.278 4.618 4.340 -0.000 0.000 0.270 132 Q C -1.184 174.753 176.000 -0.106 0.000 1.022 132 Q CA -0.393 55.317 55.803 -0.155 0.000 0.773 132 Q CB 2.420 31.145 28.738 -0.021 0.000 1.251 132 Q HN 0.570 nan 8.270 nan 0.000 0.457 133 Q N 3.550 123.336 119.800 -0.023 0.000 2.279 133 Q HA 0.211 4.551 4.340 -0.000 0.000 0.256 133 Q C -0.248 175.794 176.000 0.070 0.000 0.937 133 Q CA 0.040 55.873 55.803 0.051 0.000 0.933 133 Q CB 0.758 29.586 28.738 0.149 0.000 1.189 133 Q HN 0.791 nan 8.270 nan 0.000 0.417 134 L N 3.011 124.289 121.223 0.091 0.000 2.362 134 L HA 0.285 4.625 4.340 -0.000 0.000 0.204 134 L C -0.167 176.761 176.870 0.096 0.000 1.060 134 L CA 0.114 55.008 54.840 0.091 0.000 0.827 134 L CB 0.829 42.956 42.059 0.113 0.000 1.027 134 L HN 0.350 nan 8.230 nan 0.000 0.474 135 V N -0.554 119.428 119.914 0.113 0.000 2.569 135 V HA 0.244 4.364 4.120 -0.000 0.000 0.301 135 V C -1.280 174.915 176.094 0.168 0.000 1.044 135 V CA -0.735 61.636 62.300 0.120 0.000 0.874 135 V CB 1.948 33.816 31.823 0.075 0.000 1.002 135 V HN 0.024 nan 8.190 nan 0.000 0.424 136 Y N 8.732 129.078 120.300 0.076 0.000 2.393 136 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 136 Y C -1.484 174.468 175.900 0.086 0.000 1.029 136 Y CA -1.832 56.327 58.100 0.099 0.000 1.239 136 Y CB 1.600 40.128 38.460 0.114 0.000 1.170 136 Y HN 0.531 nan 8.280 nan 0.000 0.515 137 P HA 0.125 nan 4.420 nan 0.000 0.278 137 P C 0.522 177.772 177.300 -0.082 0.000 1.502 137 P CA 0.254 63.201 63.100 -0.255 0.000 1.114 137 P CB 0.236 31.647 31.700 -0.480 0.000 1.541 138 T N -3.329 111.203 114.554 -0.036 0.000 3.057 138 T HA 0.204 4.554 4.350 -0.000 0.000 0.254 138 T C 0.678 175.407 174.700 0.049 0.000 1.094 138 T CA 0.288 62.385 62.100 -0.004 0.000 1.088 138 T CB 0.031 68.896 68.868 -0.005 0.000 0.934 138 T HN 0.009 nan 8.240 nan 0.000 0.497 139 K N 0.910 121.355 120.400 0.075 0.000 2.541 139 K HA 0.628 4.948 4.320 -0.000 0.000 0.250 139 K C -1.881 174.801 176.600 0.138 0.000 0.950 139 K CA -0.638 55.725 56.287 0.128 0.000 0.805 139 K CB 2.128 34.698 32.500 0.116 0.000 1.166 139 K HN 0.031 nan 8.250 nan 0.000 0.430 140 L N 2.486 123.809 121.223 0.167 0.000 2.371 140 L HA 0.592 4.932 4.340 -0.000 0.000 0.262 140 L C -1.089 175.842 176.870 0.102 0.000 1.006 140 L CA -0.767 54.099 54.840 0.042 0.000 0.818 140 L CB 1.343 43.316 42.059 -0.143 0.000 1.354 140 L HN 0.485 nan 8.230 nan 0.000 0.415 141 F N 1.531 121.298 119.950 -0.305 0.000 2.518 141 F HA 0.675 5.202 4.527 0.000 0.000 0.323 141 F C -1.371 174.130 175.800 -0.499 0.000 1.129 141 F CA -0.670 57.077 58.000 -0.422 0.000 0.920 141 F CB 1.094 39.825 39.000 -0.449 0.000 1.160 141 F HN 0.265 nan 8.300 nan 0.000 0.440 142 Y N 2.488 122.263 120.300 -0.874 0.000 2.468 142 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 142 Y C -0.113 175.193 175.900 -0.990 0.000 1.021 142 Y CA -0.879 56.755 58.100 -0.777 0.000 1.079 142 Y CB 2.464 40.590 38.460 -0.556 0.000 1.226 142 Y HN 0.472 nan 8.280 nan 0.000 0.460 143 T N 3.844 118.028 114.554 -0.616 0.000 2.930 143 T HA 0.401 4.750 4.350 -0.000 0.000 0.313 143 T C -1.008 173.375 174.700 -0.528 0.000 1.019 143 T CA -0.672 61.110 62.100 -0.531 0.000 1.004 143 T CB -0.234 68.383 68.868 -0.417 0.000 0.987 143 T HN 0.209 nan 8.240 nan 0.000 0.456 144 F N 2.232 121.913 119.950 -0.447 0.000 2.412 144 F HA 0.389 4.916 4.527 -0.000 0.000 0.348 144 F C 0.144 175.658 175.800 -0.477 0.000 1.102 144 F CA -0.750 57.033 58.000 -0.362 0.000 1.196 144 F CB 0.620 39.397 39.000 -0.372 0.000 1.144 144 F HN 0.518 nan 8.300 nan 0.000 0.541 145 Y N 4.278 124.623 120.300 0.076 0.000 2.717 145 Y HA 0.410 4.960 4.550 -0.000 0.000 0.329 145 Y C -0.385 175.497 175.900 -0.031 0.000 1.017 145 Y CA -0.529 57.585 58.100 0.023 0.000 1.275 145 Y CB 0.333 38.812 38.460 0.031 0.000 1.109 145 Y HN 0.318 nan 8.280 nan 0.000 0.511 146 L N 4.720 125.943 121.223 0.000 0.000 2.265 146 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 146 L C -0.134 176.623 176.870 -0.187 0.000 1.058 146 L CA -0.329 54.454 54.840 -0.095 0.000 0.809 146 L CB 0.795 42.789 42.059 -0.108 0.000 1.179 146 L HN 0.463 nan 8.230 nan 0.000 0.429 147 K N 1.344 121.507 120.400 -0.396 0.000 2.295 147 K HA 0.669 4.989 4.320 -0.000 0.000 0.239 147 K C 0.689 176.978 176.600 -0.518 0.000 0.991 147 K CA -0.297 55.642 56.287 -0.580 0.000 0.845 147 K CB 1.866 33.729 32.500 -1.061 0.000 1.197 147 K HN 0.684 nan 8.250 nan 0.000 0.441 148 G N 0.503 109.169 108.800 -0.223 0.000 2.176 148 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 148 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 148 G C 0.040 174.945 174.900 0.008 0.000 0.979 148 G CA -0.225 44.907 45.100 0.053 0.000 0.641 148 G HN 0.344 nan 8.290 nan 0.000 0.530 149 L N 0.336 121.523 121.223 -0.060 0.000 2.439 149 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 149 L C 2.030 178.857 176.870 -0.071 0.000 1.179 149 L CA 0.196 54.987 54.840 -0.082 0.000 0.828 149 L CB 0.874 42.854 42.059 -0.131 0.000 1.106 149 L HN 0.204 nan 8.230 nan 0.000 0.467 150 A N 3.123 125.895 122.820 -0.080 0.000 1.968 150 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 150 A C 0.795 178.334 177.584 -0.074 0.000 1.169 150 A CA 0.969 52.968 52.037 -0.064 0.000 0.638 150 A CB -0.170 18.793 19.000 -0.061 0.000 0.812 150 A HN 0.846 nan 8.150 nan 0.000 0.446 151 N N -0.340 118.296 118.700 -0.106 0.000 2.525 151 N HA 0.227 4.967 4.740 -0.000 0.000 0.270 151 N C -1.895 173.538 175.510 -0.127 0.000 1.321 151 N CA -0.694 52.294 53.050 -0.105 0.000 0.797 151 N CB 0.948 39.371 38.487 -0.105 0.000 1.529 151 N HN 0.012 nan 8.380 nan 0.000 0.491 152 D N 1.060 121.397 120.400 -0.106 0.000 2.472 152 D HA 0.094 4.734 4.640 -0.000 0.000 0.237 152 D C 0.451 176.653 176.300 -0.162 0.000 1.141 152 D CA 0.322 54.253 54.000 -0.114 0.000 0.875 152 D CB 0.712 41.463 40.800 -0.082 0.000 1.192 152 D HN 0.261 nan 8.370 nan 0.000 0.450 153 L N 3.851 124.963 121.223 -0.185 0.000 2.514 153 L HA 0.074 4.414 4.340 -0.000 0.000 0.280 153 L C -1.571 175.165 176.870 -0.223 0.000 1.223 153 L CA -1.240 53.446 54.840 -0.256 0.000 0.864 153 L CB -0.214 41.709 42.059 -0.226 0.000 1.118 153 L HN 0.227 nan 8.230 nan 0.000 0.494 154 P HA -0.004 nan 4.420 nan 0.000 0.266 154 P C 0.776 177.999 177.300 -0.128 0.000 1.195 154 P CA -0.100 62.877 63.100 -0.206 0.000 0.768 154 P CB 0.729 32.238 31.700 -0.318 0.000 0.838 155 L N 1.874 123.065 121.223 -0.053 0.000 2.131 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 155 L C 2.407 179.281 176.870 0.007 0.000 1.092 155 L CA 1.758 56.586 54.840 -0.020 0.000 0.759 155 L CB -0.813 41.245 42.059 -0.000 0.000 0.903 155 L HN 0.524 nan 8.230 nan 0.000 0.435 156 E N 0.516 120.734 120.200 0.030 0.000 2.409 156 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 156 E C 1.860 178.509 176.600 0.082 0.000 1.024 156 E CA 0.865 57.311 56.400 0.076 0.000 0.861 156 E CB -0.126 29.652 29.700 0.131 0.000 0.788 156 E HN 0.562 nan 8.360 nan 0.000 0.521 157 L N 0.931 122.165 121.223 0.018 0.000 2.554 157 L HA 0.111 4.451 4.340 -0.000 0.000 0.225 157 L C 1.679 178.571 176.870 0.036 0.000 1.104 157 L CA 0.917 55.778 54.840 0.035 0.000 0.866 157 L CB 0.279 42.297 42.059 -0.069 0.000 1.047 157 L HN 0.249 nan 8.230 nan 0.000 0.468 158 T N -3.290 111.273 114.554 0.014 0.000 3.174 158 T HA 0.248 4.598 4.350 -0.000 0.000 0.269 158 T C 0.914 175.638 174.700 0.040 0.000 1.017 158 T CA -0.186 61.922 62.100 0.013 0.000 0.899 158 T CB 0.112 68.968 68.868 -0.021 0.000 1.077 158 T HN 0.117 nan 8.240 nan 0.000 0.552 159 G N 1.366 110.205 108.800 0.064 0.000 2.559 159 G HA2 0.361 4.321 3.960 -0.000 0.000 0.235 159 G HA3 0.361 4.321 3.960 -0.000 0.000 0.235 159 G C 0.038 174.990 174.900 0.087 0.000 1.266 159 G CA -0.461 44.682 45.100 0.072 0.000 0.847 159 G HN 0.345 nan 8.290 nan 0.000 0.583 160 T N 3.725 118.324 114.554 0.075 0.000 2.866 160 T HA 0.199 4.549 4.350 -0.000 0.000 0.293 160 T C -1.884 172.885 174.700 0.115 0.000 1.005 160 T CA -0.133 62.016 62.100 0.082 0.000 1.162 160 T CB 0.649 69.553 68.868 0.059 0.000 0.968 160 T HN 0.310 nan 8.240 nan 0.000 0.530 161 P HA 0.190 nan 4.420 nan 0.000 0.271 161 P C -0.305 177.078 177.300 0.138 0.000 1.218 161 P CA -0.579 62.650 63.100 0.216 0.000 0.780 161 P CB 0.391 32.267 31.700 0.294 0.000 0.901 162 V N 5.168 125.182 119.914 0.166 0.000 2.673 162 V HA 0.042 4.162 4.120 -0.000 0.000 0.303 162 V C -1.831 174.269 176.094 0.010 0.000 1.046 162 V CA -0.975 61.360 62.300 0.059 0.000 1.126 162 V CB -0.384 31.429 31.823 -0.017 0.000 0.934 162 V HN 0.589 nan 8.190 nan 0.000 0.487 163 P HA 0.118 nan 4.420 nan 0.000 0.260 163 P C -2.534 174.694 177.300 -0.120 0.000 1.185 163 P CA -0.661 62.385 63.100 -0.089 0.000 0.763 163 P CB -0.231 31.436 31.700 -0.056 0.000 0.776 164 P HA 0.126 nan 4.420 nan 0.000 0.267 164 P C -0.321 176.930 177.300 -0.082 0.000 1.209 164 P CA 0.383 63.356 63.100 -0.211 0.000 0.763 164 P CB 0.522 31.926 31.700 -0.493 0.000 0.816 165 S N 1.470 117.156 115.700 -0.023 0.000 2.636 165 S HA 0.337 4.807 4.470 -0.000 0.000 0.268 165 S C 0.578 175.182 174.600 0.005 0.000 1.159 165 S CA -0.906 57.285 58.200 -0.014 0.000 0.815 165 S CB 1.237 64.419 63.200 -0.030 0.000 1.130 165 S HN 0.192 nan 8.310 nan 0.000 0.471 166 K N 0.078 120.484 120.400 0.009 0.000 2.360 166 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 166 K C 0.176 176.770 176.600 -0.010 0.000 1.046 166 K CA 1.468 57.763 56.287 0.014 0.000 0.940 166 K CB -0.242 32.270 32.500 0.019 0.000 0.748 166 K HN 0.494 nan 8.250 nan 0.000 0.465 167 D N 0.817 121.198 120.400 -0.031 0.000 2.349 167 D HA 0.026 4.666 4.640 -0.000 0.000 0.214 167 D C 0.444 176.689 176.300 -0.091 0.000 1.063 167 D CA -0.027 53.943 54.000 -0.051 0.000 0.847 167 D CB -0.114 40.659 40.800 -0.045 0.000 0.933 167 D HN 0.216 nan 8.370 nan 0.000 0.513 168 I N -0.295 120.201 120.570 -0.125 0.000 2.815 168 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 168 I C 0.138 176.111 176.117 -0.239 0.000 1.209 168 I CA 0.240 61.399 61.300 -0.234 0.000 1.431 168 I CB 0.565 38.312 38.000 -0.422 0.000 1.351 168 I HN -0.297 nan 8.210 nan 0.000 0.585 169 E N 5.344 125.380 120.200 -0.272 0.000 2.331 169 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 169 E C -2.637 173.759 176.600 -0.341 0.000 0.895 169 E CA -1.756 54.486 56.400 -0.264 0.000 0.753 169 E CB 1.691 31.285 29.700 -0.176 0.000 1.216 169 E HN 0.495 nan 8.360 nan 0.000 0.434 170 P HA 0.123 nan 4.420 nan 0.000 0.272 170 P C -0.447 176.688 177.300 -0.276 0.000 1.223 170 P CA -0.285 62.493 63.100 -0.537 0.000 0.784 170 P CB 0.415 31.488 31.700 -1.044 0.000 0.923 171 A N 4.188 126.901 122.820 -0.178 0.000 2.561 171 A HA 0.116 4.436 4.320 -0.000 0.000 0.234 171 A C -1.145 176.394 177.584 -0.075 0.000 1.055 171 A CA -0.524 51.458 52.037 -0.092 0.000 0.756 171 A CB -1.213 17.763 19.000 -0.040 0.000 0.986 171 A HN 0.413 nan 8.150 nan 0.000 0.505 172 P HA -0.147 nan 4.420 nan 0.000 0.216 172 P C 0.850 178.138 177.300 -0.019 0.000 1.150 172 P CA 1.535 64.611 63.100 -0.039 0.000 0.837 172 P CB 0.159 31.841 31.700 -0.030 0.000 0.786 173 E N -0.543 119.650 120.200 -0.011 0.000 2.153 173 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 173 E C 2.073 178.676 176.600 0.005 0.000 0.988 173 E CA 1.411 57.811 56.400 -0.001 0.000 0.811 173 E CB -0.941 28.762 29.700 0.005 0.000 0.746 173 E HN 0.198 nan 8.360 nan 0.000 0.466 174 A N 0.691 123.524 122.820 0.022 0.000 1.898 174 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 174 A C 2.040 179.700 177.584 0.127 0.000 1.183 174 A CA 1.307 53.395 52.037 0.085 0.000 0.622 174 A CB -0.276 18.825 19.000 0.168 0.000 0.824 174 A HN 0.102 nan 8.150 nan 0.000 0.444 175 K N -0.213 120.233 120.400 0.077 0.000 2.097 175 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 175 K C 1.753 178.376 176.600 0.039 0.000 1.049 175 K CA 1.178 57.513 56.287 0.080 0.000 0.933 175 K CB -0.226 32.276 32.500 0.003 0.000 0.717 175 K HN 0.377 nan 8.250 nan 0.000 0.442 176 A N 0.512 123.339 122.820 0.012 0.000 2.251 176 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 176 A C 0.703 178.282 177.584 -0.009 0.000 1.187 176 A CA 0.222 52.261 52.037 0.003 0.000 0.823 176 A CB -0.305 18.696 19.000 0.001 0.000 0.846 176 A HN 0.471 nan 8.150 nan 0.000 0.486 177 L N -0.831 120.366 121.223 -0.043 0.000 3.717 177 L HA -0.219 4.121 4.340 -0.000 0.000 0.411 177 L C -0.269 176.579 176.870 -0.038 0.000 1.233 177 L CA 0.101 54.879 54.840 -0.102 0.000 0.917 177 L CB -2.219 39.798 42.059 -0.070 0.000 1.902 177 L HN 0.510 nan 8.230 nan 0.000 0.894 178 E N 0.404 120.592 120.200 -0.021 0.000 2.383 178 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 178 E C -1.223 175.382 176.600 0.007 0.000 1.050 178 E CA -1.588 54.814 56.400 0.003 0.000 0.896 178 E CB 0.633 30.336 29.700 0.005 0.000 0.982 178 E HN 0.006 nan 8.360 nan 0.000 0.424 179 P HA -0.260 nan 4.420 nan 0.000 0.216 179 P C 1.310 178.630 177.300 0.033 0.000 1.154 179 P CA 1.607 64.730 63.100 0.038 0.000 0.865 179 P CB 0.098 31.820 31.700 0.037 0.000 0.789 180 S N -1.762 113.954 115.700 0.027 0.000 2.515 180 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 180 S C 1.844 176.463 174.600 0.032 0.000 0.987 180 S CA 1.029 59.247 58.200 0.030 0.000 0.936 180 S CB -1.249 61.966 63.200 0.025 0.000 0.766 180 S HN 0.222 nan 8.310 nan 0.000 0.528 181 G N 0.983 109.794 108.800 0.019 0.000 3.393 181 G HA2 0.471 4.431 3.960 -0.000 0.000 0.255 181 G HA3 0.471 4.431 3.960 -0.000 0.000 0.255 181 G C 0.041 174.937 174.900 -0.006 0.000 1.097 181 G CA 0.290 45.402 45.100 0.019 0.000 0.780 181 G HN 0.804 nan 8.290 nan 0.000 0.540 182 V N -1.275 118.630 119.914 -0.015 0.000 2.962 182 V HA 0.787 4.907 4.120 -0.000 0.000 0.313 182 V C -0.012 176.127 176.094 0.076 0.000 1.099 182 V CA -1.703 60.567 62.300 -0.051 0.000 0.971 182 V CB 1.857 33.558 31.823 -0.203 0.000 1.028 182 V HN 0.281 nan 8.190 nan 0.000 0.430 183 I N 0.262 120.914 120.570 0.136 0.000 2.834 183 I HA 0.579 4.749 4.170 -0.000 0.000 0.305 183 I C 0.592 176.801 176.117 0.153 0.000 1.008 183 I CA -0.072 61.328 61.300 0.166 0.000 1.273 183 I CB 1.330 39.475 38.000 0.241 0.000 1.432 183 I HN 0.640 nan 8.210 nan 0.000 0.557 184 S N 3.479 119.205 115.700 0.044 0.000 2.546 184 S HA 0.006 4.476 4.470 -0.000 0.000 0.290 184 S C 0.312 174.905 174.600 -0.012 0.000 1.262 184 S CA 0.138 58.339 58.200 0.002 0.000 1.083 184 S CB -0.675 62.479 63.200 -0.076 0.000 0.859 184 S HN 0.818 nan 8.310 nan 0.000 0.495 185 N N 1.620 120.318 118.700 -0.004 0.000 2.727 185 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 185 N C -0.342 175.093 175.510 -0.125 0.000 1.048 185 N CA 0.786 53.769 53.050 -0.113 0.000 0.714 185 N CB -1.826 36.599 38.487 -0.104 0.000 0.959 185 N HN 0.812 nan 8.380 nan 0.000 0.544 186 Y N -1.212 119.082 120.300 -0.011 0.000 2.903 186 Y HA 0.110 4.660 4.550 0.000 0.000 0.338 186 Y C 0.843 176.733 175.900 -0.015 0.000 1.265 186 Y CA -0.435 57.665 58.100 0.001 0.000 1.532 186 Y CB 0.074 38.527 38.460 -0.011 0.000 1.293 186 Y HN 0.052 nan 8.280 nan 0.000 0.609 187 T N 5.735 120.320 114.554 0.052 0.000 2.901 187 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 187 T C -0.161 174.524 174.700 -0.025 0.000 1.012 187 T CA -0.470 61.601 62.100 -0.047 0.000 1.135 187 T CB 0.222 69.102 68.868 0.019 0.000 0.936 187 T HN 0.824 nan 8.240 nan 0.000 0.539 188 N N 0.000 118.627 118.700 -0.121 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 188 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667