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 1z9c_1_B DATA FIRST_RESID 8 DATA SEQUENCE MKLENQLSFL LYASSREMTK QYKPLLDKLN ITYPQYLALL LLWEHETLTV DATA SEQUENCE KKMGEQLYLD SGTLTPMLKR MEQQGLITRK RSEEDERSVL ISLTEDGALL DATA SEQUENCE KEKAVDIPGT ILGLSKQSGE DLKQLKSALY TLLETLH 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.271 176.300 -0.049 0.000 1.140 8 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 8 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 9 K N 1.030 121.400 120.400 -0.051 0.000 2.379 9 K HA 0.335 4.655 4.320 0.001 0.000 0.284 9 K C 0.603 177.137 176.600 -0.110 0.000 1.044 9 K CA 0.031 56.273 56.287 -0.074 0.000 0.974 9 K CB 0.317 32.782 32.500 -0.058 0.000 0.962 9 K HN 0.451 nan 8.250 nan 0.000 0.474 10 L N 2.192 123.308 121.223 -0.177 0.000 1.987 10 L HA -0.288 4.053 4.340 0.001 0.000 0.230 10 L C 2.482 179.142 176.870 -0.350 0.000 1.089 10 L CA 2.999 57.645 54.840 -0.323 0.000 0.802 10 L CB -0.379 41.388 42.059 -0.487 0.000 0.905 10 L HN 0.915 nan 8.230 nan 0.000 0.441 11 E N 0.094 120.100 120.200 -0.325 0.000 2.394 11 E HA -0.229 4.121 4.350 0.001 0.000 0.202 11 E C 1.240 177.850 176.600 0.017 0.000 1.029 11 E CA 1.380 57.706 56.400 -0.125 0.000 0.855 11 E CB -1.886 27.783 29.700 -0.052 0.000 0.770 11 E HN 0.826 nan 8.360 nan 0.000 0.527 12 N N 1.415 120.106 118.700 -0.015 0.000 2.380 12 N HA 0.028 4.768 4.740 0.001 0.000 0.255 12 N C -0.056 175.476 175.510 0.037 0.000 1.158 12 N CA -0.292 52.771 53.050 0.021 0.000 0.878 12 N CB 0.081 38.568 38.487 0.000 0.000 1.138 12 N HN -0.017 nan 8.380 nan 0.000 0.509 13 Q N 0.277 120.123 119.800 0.078 0.000 2.341 13 Q HA 0.291 4.632 4.340 0.001 0.000 0.268 13 Q C 0.875 176.959 176.000 0.140 0.000 1.013 13 Q CA -0.710 55.148 55.803 0.091 0.000 0.798 13 Q CB 2.003 30.791 28.738 0.083 0.000 1.253 13 Q HN 0.309 nan 8.270 nan 0.000 0.457 14 L N 2.535 123.811 121.223 0.087 0.000 2.021 14 L HA -0.281 4.059 4.340 0.001 0.000 0.215 14 L C 2.070 178.989 176.870 0.082 0.000 1.074 14 L CA 2.482 57.366 54.840 0.074 0.000 0.760 14 L CB -0.584 41.501 42.059 0.043 0.000 0.889 14 L HN 0.717 nan 8.230 nan 0.000 0.433 15 S N -1.412 114.335 115.700 0.078 0.000 2.374 15 S HA -0.299 4.171 4.470 0.001 0.000 0.227 15 S C 1.987 176.652 174.600 0.108 0.000 1.037 15 S CA 1.826 60.066 58.200 0.066 0.000 1.024 15 S CB -0.691 62.532 63.200 0.038 0.000 0.861 15 S HN 0.612 nan 8.310 nan 0.000 0.456 16 F N 1.550 121.511 119.950 0.019 0.000 2.163 16 F HA 0.078 4.606 4.527 0.000 0.000 0.297 16 F C 1.782 177.667 175.800 0.142 0.000 1.094 16 F CA 1.204 59.247 58.000 0.072 0.000 1.290 16 F CB -0.252 38.772 39.000 0.041 0.000 1.017 16 F HN 0.165 nan 8.300 nan 0.000 0.483 17 L N 0.140 121.381 121.223 0.029 0.000 2.042 17 L HA -0.250 4.091 4.340 0.001 0.000 0.210 17 L C 2.453 179.257 176.870 -0.110 0.000 1.076 17 L CA 1.301 56.096 54.840 -0.075 0.000 0.749 17 L CB -0.903 41.194 42.059 0.062 0.000 0.893 17 L HN 0.248 nan 8.230 nan 0.000 0.432 18 L N -1.489 119.714 121.223 -0.034 0.000 2.046 18 L HA -0.261 4.079 4.340 0.001 0.000 0.208 18 L C 2.648 179.496 176.870 -0.037 0.000 1.077 18 L CA 1.444 56.268 54.840 -0.026 0.000 0.747 18 L CB -0.685 41.377 42.059 0.005 0.000 0.896 18 L HN 0.218 nan 8.230 nan 0.000 0.432 19 Y N 0.537 120.726 120.300 -0.185 0.000 2.163 19 Y HA -0.247 4.303 4.550 0.001 0.000 0.288 19 Y C 2.438 178.173 175.900 -0.277 0.000 1.136 19 Y CA 1.489 59.471 58.100 -0.197 0.000 1.147 19 Y CB -0.149 38.216 38.460 -0.158 0.000 0.987 19 Y HN 0.078 nan 8.280 nan 0.000 0.509 20 A N -0.414 122.138 122.820 -0.446 0.000 1.854 20 A HA -0.116 4.205 4.320 0.001 0.000 0.214 20 A C 2.372 179.754 177.584 -0.337 0.000 1.192 20 A CA 1.730 53.444 52.037 -0.539 0.000 0.611 20 A CB -1.229 17.349 19.000 -0.705 0.000 0.832 20 A HN 0.488 nan 8.150 nan 0.000 0.442 21 S N -0.161 115.391 115.700 -0.246 0.000 2.374 21 S HA -0.188 4.283 4.470 0.001 0.000 0.227 21 S C 2.333 176.841 174.600 -0.153 0.000 1.037 21 S CA 1.600 59.708 58.200 -0.154 0.000 1.024 21 S CB -0.444 62.697 63.200 -0.098 0.000 0.861 21 S HN 0.666 nan 8.310 nan 0.000 0.456 22 S N 1.094 116.692 115.700 -0.170 0.000 2.353 22 S HA -0.102 4.368 4.470 0.001 0.000 0.222 22 S C 1.941 176.400 174.600 -0.235 0.000 1.035 22 S CA 1.161 59.257 58.200 -0.174 0.000 1.025 22 S CB -0.183 62.929 63.200 -0.146 0.000 0.902 22 S HN 0.435 nan 8.310 nan 0.000 0.440 23 R N 0.475 120.807 120.500 -0.281 0.000 2.189 23 R HA 0.048 4.389 4.340 0.001 0.000 0.223 23 R C 2.219 178.393 176.300 -0.211 0.000 1.092 23 R CA 1.170 57.104 56.100 -0.277 0.000 0.989 23 R CB -0.075 30.011 30.300 -0.357 0.000 0.876 23 R HN 0.379 nan 8.270 nan 0.000 0.457 24 E N 0.130 120.219 120.200 -0.185 0.000 2.158 24 E HA -0.127 4.223 4.350 0.001 0.000 0.191 24 E C 1.713 178.258 176.600 -0.092 0.000 0.982 24 E CA 0.840 57.166 56.400 -0.124 0.000 0.823 24 E CB 0.002 29.638 29.700 -0.106 0.000 0.766 24 E HN 0.181 nan 8.360 nan 0.000 0.468 25 M N 0.462 120.002 119.600 -0.101 0.000 2.132 25 M HA -0.078 4.402 4.480 0.001 0.000 0.263 25 M C 2.036 178.321 176.300 -0.025 0.000 1.065 25 M CA 1.474 56.753 55.300 -0.034 0.000 1.122 25 M CB -0.483 32.097 32.600 -0.033 0.000 1.365 25 M HN -0.097 nan 8.290 nan 0.000 0.411 26 T N 0.502 114.919 114.554 -0.229 0.000 2.803 26 T HA -0.161 4.189 4.350 0.001 0.000 0.269 26 T C 1.763 176.411 174.700 -0.086 0.000 1.052 26 T CA 1.445 63.349 62.100 -0.326 0.000 1.136 26 T CB -0.223 68.399 68.868 -0.410 0.000 0.864 26 T HN 0.436 nan 8.240 nan 0.000 0.467 27 K N 0.487 120.845 120.400 -0.070 0.000 2.211 27 K HA -0.021 4.299 4.320 0.001 0.000 0.203 27 K C 2.527 179.124 176.600 -0.006 0.000 1.050 27 K CA 0.682 56.947 56.287 -0.036 0.000 0.945 27 K CB 0.020 32.490 32.500 -0.050 0.000 0.732 27 K HN 0.265 nan 8.250 nan 0.000 0.451 28 Q N -0.381 119.424 119.800 0.009 0.000 2.123 28 Q HA -0.116 4.224 4.340 0.001 0.000 0.199 28 Q C 1.791 177.763 176.000 -0.047 0.000 0.966 28 Q CA 1.438 57.225 55.803 -0.027 0.000 0.845 28 Q CB -0.279 28.427 28.738 -0.053 0.000 0.907 28 Q HN 0.429 nan 8.270 nan 0.000 0.439 29 Y N 1.083 121.336 120.300 -0.079 0.000 2.314 29 Y HA -0.155 4.395 4.550 0.001 0.000 0.293 29 Y C 2.374 178.241 175.900 -0.055 0.000 1.129 29 Y CA 1.039 59.101 58.100 -0.063 0.000 1.201 29 Y CB -0.098 38.349 38.460 -0.021 0.000 0.999 29 Y HN -0.007 nan 8.280 nan 0.000 0.541 30 K N 0.671 121.135 120.400 0.107 0.000 2.052 30 K HA -0.210 4.111 4.320 0.001 0.000 0.215 30 K C -0.956 175.659 176.600 0.025 0.000 1.053 30 K CA 2.179 58.499 56.287 0.054 0.000 0.934 30 K CB -1.514 31.000 32.500 0.024 0.000 0.717 30 K HN 0.138 nan 8.250 nan 0.000 0.450 31 P HA -0.108 nan 4.420 nan 0.000 0.216 31 P C 1.076 178.366 177.300 -0.017 0.000 1.153 31 P CA 1.306 64.399 63.100 -0.012 0.000 0.848 31 P CB -0.003 31.681 31.700 -0.026 0.000 0.787 32 L N -1.691 119.510 121.223 -0.037 0.000 2.044 32 L HA -0.095 4.245 4.340 0.001 0.000 0.205 32 L C 2.391 179.248 176.870 -0.021 0.000 1.075 32 L CA 1.308 56.118 54.840 -0.049 0.000 0.747 32 L CB -1.191 40.799 42.059 -0.115 0.000 0.903 32 L HN -0.063 nan 8.230 nan 0.000 0.435 33 L N -0.337 120.886 121.223 -0.000 0.000 2.291 33 L HA -0.133 4.208 4.340 0.001 0.000 0.214 33 L C 2.053 178.946 176.870 0.037 0.000 1.120 33 L CA 0.520 55.371 54.840 0.019 0.000 0.799 33 L CB -0.542 41.544 42.059 0.045 0.000 0.925 33 L HN 0.225 nan 8.230 nan 0.000 0.446 34 D N 0.680 121.098 120.400 0.030 0.000 2.144 34 D HA -0.158 4.483 4.640 0.001 0.000 0.199 34 D C 2.008 178.325 176.300 0.028 0.000 0.984 34 D CA 1.130 55.147 54.000 0.028 0.000 0.834 34 D CB 0.023 40.835 40.800 0.019 0.000 0.955 34 D HN 0.252 nan 8.370 nan 0.000 0.465 35 K N -0.051 120.362 120.400 0.022 0.000 2.439 35 K HA 0.057 4.377 4.320 0.001 0.000 0.197 35 K C 1.271 177.894 176.600 0.038 0.000 1.041 35 K CA 0.357 56.658 56.287 0.023 0.000 0.970 35 K CB 0.409 32.917 32.500 0.013 0.000 0.773 35 K HN 0.213 nan 8.250 nan 0.000 0.479 36 L N -0.036 121.219 121.223 0.053 0.000 2.766 36 L HA 0.143 4.483 4.340 0.001 0.000 0.242 36 L C -0.566 176.353 176.870 0.081 0.000 1.136 36 L CA -0.054 54.835 54.840 0.081 0.000 0.933 36 L CB -0.408 41.726 42.059 0.125 0.000 1.241 36 L HN 0.198 nan 8.230 nan 0.000 0.522 37 N N 1.493 120.229 118.700 0.060 0.000 2.740 37 N HA -0.194 4.547 4.740 0.001 0.000 0.248 37 N C -0.354 175.192 175.510 0.059 0.000 1.062 37 N CA 0.974 54.056 53.050 0.053 0.000 0.704 37 N CB -1.165 37.350 38.487 0.047 0.000 0.968 37 N HN 0.641 nan 8.380 nan 0.000 0.547 38 I N -5.694 114.917 120.570 0.069 0.000 3.264 38 I HA 0.753 4.924 4.170 0.001 0.000 0.315 38 I C 0.385 176.545 176.117 0.071 0.000 1.154 38 I CA -0.884 60.458 61.300 0.070 0.000 0.962 38 I CB 2.231 40.288 38.000 0.094 0.000 1.265 38 I HN -0.001 nan 8.210 nan 0.000 0.463 39 T N -1.449 113.148 114.554 0.071 0.000 2.948 39 T HA 0.327 4.677 4.350 0.001 0.000 0.285 39 T C 0.656 175.429 174.700 0.123 0.000 1.019 39 T CA -0.266 61.887 62.100 0.088 0.000 1.013 39 T CB 1.396 70.305 68.868 0.069 0.000 1.117 39 T HN 0.754 nan 8.240 nan 0.000 0.533 40 Y N 2.131 122.427 120.300 -0.007 0.000 2.097 40 Y HA 0.070 4.620 4.550 0.000 0.000 0.282 40 Y C -1.048 174.856 175.900 0.007 0.000 1.152 40 Y CA 1.556 59.632 58.100 -0.040 0.000 1.136 40 Y CB -1.564 36.804 38.460 -0.153 0.000 0.975 40 Y HN 0.510 nan 8.280 nan 0.000 0.498 41 P HA -0.174 nan 4.420 nan 0.000 0.218 41 P C 1.296 178.522 177.300 -0.125 0.000 1.148 41 P CA 2.205 65.249 63.100 -0.094 0.000 0.822 41 P CB -0.070 31.638 31.700 0.012 0.000 0.784 42 Q N -2.047 117.719 119.800 -0.056 0.000 2.079 42 Q HA -0.199 4.142 4.340 0.001 0.000 0.200 42 Q C 2.093 178.029 176.000 -0.107 0.000 0.974 42 Q CA 1.274 57.038 55.803 -0.066 0.000 0.840 42 Q CB -0.674 28.058 28.738 -0.011 0.000 0.898 42 Q HN 0.306 nan 8.270 nan 0.000 0.430 43 Y N 0.848 121.020 120.300 -0.213 0.000 2.165 43 Y HA -0.284 4.267 4.550 0.001 0.000 0.286 43 Y C 1.750 177.439 175.900 -0.351 0.000 1.155 43 Y CA 1.285 59.238 58.100 -0.244 0.000 1.164 43 Y CB 0.027 38.390 38.460 -0.163 0.000 0.978 43 Y HN 0.060 nan 8.280 nan 0.000 0.513 44 L N -0.340 120.627 121.223 -0.427 0.000 2.046 44 L HA -0.226 4.114 4.340 0.001 0.000 0.208 44 L C 2.854 179.486 176.870 -0.396 0.000 1.077 44 L CA 1.068 55.618 54.840 -0.483 0.000 0.747 44 L CB -0.978 40.829 42.059 -0.420 0.000 0.896 44 L HN 0.362 nan 8.230 nan 0.000 0.432 45 A N -0.032 122.596 122.820 -0.319 0.000 1.877 45 A HA -0.175 4.145 4.320 0.001 0.000 0.216 45 A C 2.147 179.487 177.584 -0.406 0.000 1.186 45 A CA 1.240 53.107 52.037 -0.284 0.000 0.620 45 A CB -0.554 18.321 19.000 -0.208 0.000 0.822 45 A HN 0.245 nan 8.150 nan 0.000 0.443 46 L N -0.170 120.716 121.223 -0.562 0.000 2.079 46 L HA -0.174 4.167 4.340 0.001 0.000 0.210 46 L C 2.533 178.743 176.870 -1.101 0.000 1.081 46 L CA 1.456 55.711 54.840 -0.975 0.000 0.752 46 L CB -1.533 39.736 42.059 -1.316 0.000 0.896 46 L HN 0.403 nan 8.230 nan 0.000 0.433 47 L N -1.129 119.600 121.223 -0.824 0.000 2.043 47 L HA -0.270 4.070 4.340 0.001 0.000 0.212 47 L C 2.531 179.257 176.870 -0.240 0.000 1.075 47 L CA 1.162 55.727 54.840 -0.458 0.000 0.752 47 L CB -0.414 41.388 42.059 -0.427 0.000 0.891 47 L HN 0.273 nan 8.230 nan 0.000 0.432 48 L N -1.094 119.972 121.223 -0.261 0.000 2.109 48 L HA -0.193 4.147 4.340 0.001 0.000 0.207 48 L C 2.409 179.218 176.870 -0.103 0.000 1.086 48 L CA 0.556 55.309 54.840 -0.145 0.000 0.760 48 L CB -0.338 41.628 42.059 -0.155 0.000 0.910 48 L HN 0.276 nan 8.230 nan 0.000 0.437 49 L N -1.429 119.671 121.223 -0.205 0.000 2.179 49 L HA -0.133 4.207 4.340 0.001 0.000 0.208 49 L C 2.340 179.225 176.870 0.024 0.000 1.096 49 L CA 1.447 56.210 54.840 -0.128 0.000 0.779 49 L CB -1.152 40.773 42.059 -0.223 0.000 0.922 49 L HN 0.454 nan 8.230 nan 0.000 0.443 50 W N 0.699 121.988 121.300 -0.018 0.000 2.465 50 W HA -0.080 4.581 4.660 0.001 0.000 0.268 50 W C 1.969 178.487 176.519 -0.002 0.000 1.242 50 W CA 0.377 57.715 57.345 -0.011 0.000 1.248 50 W CB -0.366 29.080 29.460 -0.024 0.000 1.118 50 W HN 0.203 nan 8.180 nan 0.000 0.587 51 E N -1.384 118.938 120.200 0.203 0.000 2.474 51 E HA 0.002 4.353 4.350 0.001 0.000 0.195 51 E C -0.055 176.625 176.600 0.135 0.000 1.039 51 E CA 0.560 57.039 56.400 0.132 0.000 0.881 51 E CB -0.092 29.665 29.700 0.096 0.000 0.970 51 E HN 0.078 nan 8.360 nan 0.000 0.486 52 H N 0.284 119.373 119.070 0.032 0.000 3.006 52 H HA 0.067 4.623 4.556 0.000 0.000 0.304 52 H C 0.900 176.232 175.328 0.007 0.000 1.403 52 H CA -0.290 55.765 56.048 0.010 0.000 1.615 52 H CB 0.507 30.262 29.762 -0.011 0.000 1.935 52 H HN -0.135 nan 8.280 nan 0.000 0.626 53 E N 2.585 122.915 120.200 0.218 0.000 2.276 53 E HA -0.173 4.177 4.350 0.001 0.000 0.226 53 E C -0.261 176.425 176.600 0.143 0.000 1.090 53 E CA 2.272 58.766 56.400 0.158 0.000 0.930 53 E CB 0.219 29.979 29.700 0.101 0.000 0.791 53 E HN 0.517 nan 8.360 nan 0.000 0.467 54 T N -0.180 114.503 114.554 0.215 0.000 2.886 54 T HA 0.655 5.005 4.350 0.001 0.000 0.292 54 T C -0.769 173.851 174.700 -0.133 0.000 1.012 54 T CA -0.682 61.448 62.100 0.050 0.000 0.982 54 T CB 1.208 70.109 68.868 0.056 0.000 1.018 54 T HN 0.120 nan 8.240 nan 0.000 0.451 55 L N 2.275 123.404 121.223 -0.158 0.000 2.434 55 L HA 0.603 4.943 4.340 0.001 0.000 0.260 55 L C 0.482 177.271 176.870 -0.135 0.000 0.983 55 L CA -1.168 53.535 54.840 -0.230 0.000 0.820 55 L CB 2.653 44.570 42.059 -0.238 0.000 1.361 55 L HN 0.738 nan 8.230 nan 0.000 0.410 56 T N -1.767 112.713 114.554 -0.123 0.000 2.913 56 T HA 0.284 4.635 4.350 0.001 0.000 0.287 56 T C 1.284 175.935 174.700 -0.082 0.000 1.008 56 T CA -0.793 61.257 62.100 -0.083 0.000 1.067 56 T CB 1.622 70.449 68.868 -0.067 0.000 0.996 56 T HN 0.255 nan 8.240 nan 0.000 0.513 57 V N 1.892 121.768 119.914 -0.064 0.000 2.317 57 V HA -0.237 3.883 4.120 0.001 0.000 0.251 57 V C 2.830 178.887 176.094 -0.062 0.000 1.065 57 V CA 2.421 64.685 62.300 -0.059 0.000 1.049 57 V CB -1.025 30.771 31.823 -0.044 0.000 0.651 57 V HN 1.062 nan 8.190 nan 0.000 0.450 58 K N 0.282 120.648 120.400 -0.058 0.000 2.032 58 K HA -0.276 4.044 4.320 0.001 0.000 0.209 58 K C 2.283 178.839 176.600 -0.074 0.000 1.048 58 K CA 2.091 58.344 56.287 -0.057 0.000 0.927 58 K CB -0.184 32.287 32.500 -0.048 0.000 0.712 58 K HN 0.357 nan 8.250 nan 0.000 0.441 59 K N 0.050 120.397 120.400 -0.088 0.000 2.097 59 K HA -0.034 4.286 4.320 0.001 0.000 0.205 59 K C 2.186 178.716 176.600 -0.116 0.000 1.050 59 K CA 1.542 57.765 56.287 -0.106 0.000 0.938 59 K CB 0.035 32.458 32.500 -0.129 0.000 0.718 59 K HN 0.198 nan 8.250 nan 0.000 0.442 60 M N -0.779 118.754 119.600 -0.111 0.000 2.086 60 M HA -0.095 4.385 4.480 0.001 0.000 0.261 60 M C 2.286 178.528 176.300 -0.097 0.000 1.067 60 M CA 1.803 57.037 55.300 -0.110 0.000 1.116 60 M CB -0.633 31.904 32.600 -0.104 0.000 1.348 60 M HN 0.344 nan 8.290 nan 0.000 0.407 61 G N 0.345 109.097 108.800 -0.080 0.000 2.491 61 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 61 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 61 G C 1.330 176.168 174.900 -0.103 0.000 1.180 61 G CA 1.090 46.151 45.100 -0.065 0.000 0.774 61 G HN 0.493 nan 8.290 nan 0.000 0.562 62 E N -0.213 119.911 120.200 -0.127 0.000 2.038 62 E HA -0.154 4.197 4.350 0.001 0.000 0.195 62 E C 2.788 179.196 176.600 -0.320 0.000 1.000 62 E CA 1.124 57.406 56.400 -0.197 0.000 0.803 62 E CB -0.083 29.528 29.700 -0.147 0.000 0.750 62 E HN 0.284 nan 8.360 nan 0.000 0.448 63 Q N -0.148 119.519 119.800 -0.221 0.000 2.170 63 Q HA -0.117 4.224 4.340 0.001 0.000 0.203 63 Q C 1.917 177.825 176.000 -0.152 0.000 0.976 63 Q CA 0.879 56.561 55.803 -0.203 0.000 0.858 63 Q CB 0.044 28.707 28.738 -0.124 0.000 0.907 63 Q HN 0.207 nan 8.270 nan 0.000 0.433 64 L N -1.589 119.573 121.223 -0.101 0.000 2.554 64 L HA 0.070 4.411 4.340 0.001 0.000 0.225 64 L C -0.262 176.729 176.870 0.202 0.000 1.104 64 L CA 0.288 55.150 54.840 0.035 0.000 0.866 64 L CB -0.371 41.677 42.059 -0.017 0.000 1.047 64 L HN 0.177 nan 8.230 nan 0.000 0.468 65 Y N -1.368 118.918 120.300 -0.023 0.000 3.380 65 Y HA -0.242 4.309 4.550 0.000 0.000 0.211 65 Y C 0.034 175.940 175.900 0.011 0.000 1.394 65 Y CA 0.028 58.132 58.100 0.006 0.000 1.479 65 Y CB -1.857 36.606 38.460 0.004 0.000 1.483 65 Y HN 0.007 nan 8.280 nan 0.000 0.566 66 L N -0.254 121.023 121.223 0.091 0.000 2.397 66 L HA 0.736 5.077 4.340 0.001 0.000 0.251 66 L C -0.547 176.337 176.870 0.024 0.000 1.064 66 L CA -1.180 53.694 54.840 0.057 0.000 0.859 66 L CB 2.278 44.358 42.059 0.034 0.000 1.468 66 L HN 0.129 nan 8.230 nan 0.000 0.411 67 D N -1.696 118.714 120.400 0.017 0.000 2.559 67 D HA 0.389 5.029 4.640 0.001 0.000 0.250 67 D C -0.692 175.606 176.300 -0.002 0.000 1.135 67 D CA -0.617 53.385 54.000 0.003 0.000 0.955 67 D CB 1.511 42.316 40.800 0.009 0.000 1.442 67 D HN 0.439 nan 8.370 nan 0.000 0.471 68 S N -0.995 114.700 115.700 -0.008 0.000 2.525 68 S HA 0.451 4.922 4.470 0.001 0.000 0.285 68 S C 1.064 175.662 174.600 -0.003 0.000 1.283 68 S CA 0.383 58.578 58.200 -0.010 0.000 1.072 68 S CB 0.197 63.390 63.200 -0.012 0.000 0.867 68 S HN 1.424 nan 8.310 nan 0.000 0.492 69 G N 2.560 111.359 108.800 -0.002 0.000 3.514 69 G HA2 -0.147 3.813 3.960 0.001 0.000 0.197 69 G HA3 -0.147 3.813 3.960 0.001 0.000 0.197 69 G C 0.746 175.648 174.900 0.005 0.000 1.098 69 G CA 0.203 45.305 45.100 0.003 0.000 0.884 69 G HN 0.716 nan 8.290 nan 0.000 0.433 70 T N 1.062 115.619 114.554 0.005 0.000 3.018 70 T HA 0.362 4.713 4.350 0.001 0.000 0.246 70 T C 2.337 177.035 174.700 -0.003 0.000 1.026 70 T CA 0.833 62.937 62.100 0.006 0.000 1.081 70 T CB 0.253 69.129 68.868 0.013 0.000 0.970 70 T HN 0.147 nan 8.240 nan 0.000 0.475 71 L N 0.765 121.983 121.223 -0.009 0.000 2.102 71 L HA -0.012 4.329 4.340 0.001 0.000 0.202 71 L C 2.849 179.708 176.870 -0.019 0.000 1.076 71 L CA 1.058 55.886 54.840 -0.019 0.000 0.761 71 L CB -0.889 41.154 42.059 -0.027 0.000 0.921 71 L HN 0.226 nan 8.230 nan 0.000 0.444 72 T N 0.475 115.020 114.554 -0.015 0.000 2.665 72 T HA -0.141 4.210 4.350 0.001 0.000 0.268 72 T C -0.582 174.112 174.700 -0.011 0.000 1.035 72 T CA 1.863 63.954 62.100 -0.014 0.000 1.151 72 T CB -1.035 67.827 68.868 -0.010 0.000 0.862 72 T HN 0.231 nan 8.240 nan 0.000 0.438 73 P HA 0.058 nan 4.420 nan 0.000 0.217 73 P C 1.707 179.003 177.300 -0.006 0.000 1.151 73 P CA 0.804 63.901 63.100 -0.005 0.000 0.828 73 P CB -0.116 31.584 31.700 -0.001 0.000 0.788 74 M N -1.081 118.513 119.600 -0.010 0.000 2.099 74 M HA -0.115 4.365 4.480 0.001 0.000 0.262 74 M C 1.338 177.625 176.300 -0.020 0.000 1.067 74 M CA 1.763 57.054 55.300 -0.014 0.000 1.124 74 M CB -0.508 32.081 32.600 -0.018 0.000 1.353 74 M HN -0.163 nan 8.290 nan 0.000 0.410 75 L N 0.602 121.810 121.223 -0.026 0.000 2.275 75 L HA -0.109 4.232 4.340 0.001 0.000 0.215 75 L C 2.133 178.991 176.870 -0.020 0.000 1.119 75 L CA 1.609 56.431 54.840 -0.031 0.000 0.790 75 L CB -1.080 40.958 42.059 -0.036 0.000 0.919 75 L HN 0.296 nan 8.230 nan 0.000 0.443 76 K N -0.848 119.543 120.400 -0.014 0.000 2.031 76 K HA -0.088 4.232 4.320 0.001 0.000 0.205 76 K C 2.225 178.822 176.600 -0.005 0.000 1.049 76 K CA 0.889 57.171 56.287 -0.009 0.000 0.939 76 K CB -0.014 32.483 32.500 -0.006 0.000 0.717 76 K HN 0.204 nan 8.250 nan 0.000 0.438 77 R N 0.486 120.983 120.500 -0.004 0.000 2.083 77 R HA -0.081 4.260 4.340 0.001 0.000 0.237 77 R C 2.368 178.668 176.300 0.000 0.000 1.137 77 R CA 1.757 57.857 56.100 0.000 0.000 0.951 77 R CB -0.265 30.036 30.300 0.002 0.000 0.851 77 R HN 0.182 nan 8.270 nan 0.000 0.434 78 M N 0.138 119.734 119.600 -0.007 0.000 2.149 78 M HA -0.209 4.271 4.480 0.001 0.000 0.261 78 M C 2.302 178.600 176.300 -0.003 0.000 1.064 78 M CA 1.610 56.905 55.300 -0.008 0.000 1.102 78 M CB -0.244 32.340 32.600 -0.027 0.000 1.369 78 M HN 0.216 nan 8.290 nan 0.000 0.408 79 E N 0.165 120.362 120.200 -0.005 0.000 2.106 79 E HA -0.244 4.107 4.350 0.001 0.000 0.192 79 E C 2.126 178.728 176.600 0.005 0.000 0.984 79 E CA 0.955 57.354 56.400 -0.001 0.000 0.806 79 E CB -0.056 29.642 29.700 -0.004 0.000 0.750 79 E HN 0.434 nan 8.360 nan 0.000 0.458 80 Q N 0.082 119.885 119.800 0.005 0.000 2.230 80 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 80 Q C 1.584 177.591 176.000 0.012 0.000 0.963 80 Q CA 0.939 56.747 55.803 0.008 0.000 0.866 80 Q CB 0.185 28.927 28.738 0.007 0.000 0.931 80 Q HN 0.308 nan 8.270 nan 0.000 0.452 81 Q N -0.695 119.113 119.800 0.014 0.000 2.444 81 Q HA 0.061 4.401 4.340 0.001 0.000 0.206 81 Q C 0.889 176.905 176.000 0.025 0.000 0.948 81 Q CA 0.830 56.645 55.803 0.021 0.000 0.946 81 Q CB 0.210 28.962 28.738 0.024 0.000 1.027 81 Q HN 0.601 nan 8.270 nan 0.000 0.513 82 G N 0.693 109.506 108.800 0.021 0.000 2.148 82 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 82 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 82 G C 0.778 175.698 174.900 0.033 0.000 0.981 82 G CA 0.622 45.737 45.100 0.025 0.000 0.670 82 G HN 0.416 nan 8.290 nan 0.000 0.528 83 L N -0.398 120.844 121.223 0.031 0.000 2.270 83 L HA 0.375 4.716 4.340 0.001 0.000 0.210 83 L C 1.551 178.435 176.870 0.025 0.000 1.104 83 L CA 1.278 56.142 54.840 0.039 0.000 0.804 83 L CB -0.264 41.814 42.059 0.032 0.000 0.937 83 L HN 0.611 nan 8.230 nan 0.000 0.450 84 I N -4.147 116.428 120.570 0.008 0.000 3.006 84 I HA 0.500 4.670 4.170 0.001 0.000 0.306 84 I C -0.546 175.571 176.117 -0.000 0.000 1.250 84 I CA -0.748 60.551 61.300 -0.001 0.000 0.996 84 I CB 2.220 40.205 38.000 -0.025 0.000 1.261 84 I HN -0.229 nan 8.210 nan 0.000 0.442 85 T N 0.726 115.280 114.554 -0.001 0.000 2.945 85 T HA 0.698 5.049 4.350 0.001 0.000 0.286 85 T C -0.339 174.356 174.700 -0.008 0.000 1.025 85 T CA -1.013 61.086 62.100 -0.001 0.000 1.039 85 T CB 1.642 70.512 68.868 0.005 0.000 1.068 85 T HN 0.732 nan 8.240 nan 0.000 0.497 86 R N 0.855 121.350 120.500 -0.008 0.000 2.500 86 R HA 0.552 4.893 4.340 0.001 0.000 0.299 86 R C -1.056 175.238 176.300 -0.009 0.000 1.038 86 R CA -0.769 55.324 56.100 -0.012 0.000 0.903 86 R CB 2.037 32.329 30.300 -0.014 0.000 1.177 86 R HN 0.608 nan 8.270 nan 0.000 0.455 87 K N 1.107 121.501 120.400 -0.009 0.000 2.371 87 K HA 0.552 4.872 4.320 0.001 0.000 0.251 87 K C -0.326 176.269 176.600 -0.009 0.000 0.934 87 K CA -0.582 55.701 56.287 -0.007 0.000 0.798 87 K CB 1.570 34.068 32.500 -0.003 0.000 1.204 87 K HN 0.582 nan 8.250 nan 0.000 0.427 88 R N 1.427 121.923 120.500 -0.008 0.000 2.570 88 R HA 0.090 4.431 4.340 0.001 0.000 0.277 88 R C 0.228 176.523 176.300 -0.008 0.000 1.039 88 R CA 0.491 56.586 56.100 -0.009 0.000 1.065 88 R CB 0.226 30.522 30.300 -0.007 0.000 0.964 88 R HN 0.686 nan 8.270 nan 0.000 0.428 89 S N 0.347 116.041 115.700 -0.010 0.000 2.564 89 S HA 0.050 4.520 4.470 0.001 0.000 0.278 89 S C 0.787 175.383 174.600 -0.006 0.000 1.333 89 S CA 0.001 58.196 58.200 -0.009 0.000 1.048 89 S CB 0.589 63.781 63.200 -0.012 0.000 0.900 89 S HN 0.750 nan 8.310 nan 0.000 0.505 90 E N 2.361 122.558 120.200 -0.004 0.000 2.190 90 E HA -0.052 4.298 4.350 0.001 0.000 0.191 90 E C 1.384 177.982 176.600 -0.003 0.000 0.978 90 E CA 0.353 56.751 56.400 -0.003 0.000 0.839 90 E CB -0.035 29.664 29.700 -0.001 0.000 0.787 90 E HN 0.854 nan 8.360 nan 0.000 0.473 91 E N 1.003 121.201 120.200 -0.003 0.000 2.516 91 E HA -0.132 4.219 4.350 0.001 0.000 0.199 91 E C -0.464 176.133 176.600 -0.006 0.000 1.069 91 E CA 0.370 56.768 56.400 -0.004 0.000 0.876 91 E CB 0.354 30.052 29.700 -0.003 0.000 0.843 91 E HN -0.047 nan 8.360 nan 0.000 0.530 92 D N -1.061 119.335 120.400 -0.007 0.000 2.732 92 D HA 0.001 4.641 4.640 0.001 0.000 0.203 92 D C 0.214 176.509 176.300 -0.009 0.000 1.342 92 D CA 0.679 54.675 54.000 -0.008 0.000 1.190 92 D CB -0.156 40.638 40.800 -0.010 0.000 1.406 92 D HN 0.075 nan 8.370 nan 0.000 0.597 93 E N 1.540 121.736 120.200 -0.007 0.000 2.483 93 E HA -0.193 4.157 4.350 0.001 0.000 0.205 93 E C 1.521 178.116 176.600 -0.008 0.000 1.075 93 E CA 1.274 57.670 56.400 -0.007 0.000 0.889 93 E CB -0.468 29.229 29.700 -0.005 0.000 0.816 93 E HN 0.492 nan 8.360 nan 0.000 0.567 94 R N -0.826 119.668 120.500 -0.009 0.000 2.237 94 R HA 0.178 4.518 4.340 0.001 0.000 0.195 94 R C 1.311 177.603 176.300 -0.013 0.000 0.956 94 R CA 0.525 56.618 56.100 -0.010 0.000 1.029 94 R CB 0.403 30.697 30.300 -0.010 0.000 0.972 94 R HN 0.256 nan 8.270 nan 0.000 0.493 95 S N -0.065 115.626 115.700 -0.015 0.000 2.672 95 S HA 0.460 4.931 4.470 0.001 0.000 0.276 95 S C -0.469 174.119 174.600 -0.020 0.000 1.207 95 S CA -0.611 57.578 58.200 -0.019 0.000 1.002 95 S CB 1.319 64.506 63.200 -0.022 0.000 0.998 95 S HN -0.110 nan 8.310 nan 0.000 0.542 96 V N 3.382 123.281 119.914 -0.025 0.000 2.709 96 V HA 0.483 4.603 4.120 0.001 0.000 0.308 96 V C -0.793 175.283 176.094 -0.031 0.000 1.062 96 V CA -0.694 61.591 62.300 -0.024 0.000 0.901 96 V CB 1.651 33.460 31.823 -0.024 0.000 1.003 96 V HN 0.779 nan 8.190 nan 0.000 0.425 97 L N 5.144 126.351 121.223 -0.027 0.000 2.295 97 L HA 0.586 4.926 4.340 0.001 0.000 0.285 97 L C -0.786 176.065 176.870 -0.031 0.000 1.035 97 L CA -0.555 54.266 54.840 -0.032 0.000 0.806 97 L CB 1.580 43.627 42.059 -0.021 0.000 1.214 97 L HN 0.367 nan 8.230 nan 0.000 0.426 98 I N 2.285 122.829 120.570 -0.043 0.000 2.355 98 I HA 0.344 4.514 4.170 0.001 0.000 0.288 98 I C -0.193 175.903 176.117 -0.034 0.000 0.999 98 I CA -0.017 61.258 61.300 -0.042 0.000 1.163 98 I CB 1.452 39.415 38.000 -0.061 0.000 1.316 98 I HN 0.552 nan 8.210 nan 0.000 0.454 99 S N 6.167 121.857 115.700 -0.017 0.000 2.513 99 S HA 0.550 5.021 4.470 0.001 0.000 0.299 99 S C -0.385 174.220 174.600 0.008 0.000 1.087 99 S CA -0.625 57.576 58.200 0.002 0.000 1.012 99 S CB 2.387 65.594 63.200 0.013 0.000 1.044 99 S HN 0.364 nan 8.310 nan 0.000 0.485 100 L N 3.415 124.654 121.223 0.026 0.000 2.461 100 L HA 0.367 4.707 4.340 0.001 0.000 0.272 100 L C 0.881 177.782 176.870 0.053 0.000 1.197 100 L CA 0.681 55.549 54.840 0.047 0.000 0.836 100 L CB 0.403 42.517 42.059 0.092 0.000 1.105 100 L HN 0.928 nan 8.230 nan 0.000 0.477 101 T N -0.206 114.384 114.554 0.059 0.000 2.948 101 T HA 0.340 4.691 4.350 0.001 0.000 0.285 101 T C 0.828 175.568 174.700 0.066 0.000 1.019 101 T CA -0.328 61.803 62.100 0.052 0.000 1.013 101 T CB 1.238 70.132 68.868 0.044 0.000 1.117 101 T HN 0.553 nan 8.240 nan 0.000 0.533 102 E N 0.720 120.951 120.200 0.050 0.000 2.070 102 E HA -0.206 4.144 4.350 0.001 0.000 0.197 102 E C 1.492 178.128 176.600 0.059 0.000 1.004 102 E CA 2.031 58.459 56.400 0.048 0.000 0.805 102 E CB -0.662 29.058 29.700 0.032 0.000 0.744 102 E HN 0.693 nan 8.360 nan 0.000 0.451 103 D N -0.564 119.871 120.400 0.058 0.000 2.104 103 D HA -0.119 4.521 4.640 0.001 0.000 0.194 103 D C 1.899 178.265 176.300 0.110 0.000 0.994 103 D CA 1.585 55.626 54.000 0.068 0.000 0.830 103 D CB -0.803 40.031 40.800 0.058 0.000 0.959 103 D HN 0.416 nan 8.370 nan 0.000 0.452 104 G N 0.788 109.660 108.800 0.121 0.000 2.442 104 G HA2 -0.198 3.762 3.960 0.001 0.000 0.219 104 G HA3 -0.198 3.762 3.960 0.001 0.000 0.219 104 G C 1.701 176.791 174.900 0.318 0.000 1.141 104 G CA 1.301 46.512 45.100 0.185 0.000 0.763 104 G HN 0.406 nan 8.290 nan 0.000 0.554 105 A N 0.433 123.384 122.820 0.218 0.000 1.897 105 A HA 0.207 4.527 4.320 0.001 0.000 0.215 105 A C 2.410 180.035 177.584 0.068 0.000 1.181 105 A CA 0.977 53.134 52.037 0.200 0.000 0.620 105 A CB -0.349 18.721 19.000 0.116 0.000 0.821 105 A HN 0.332 nan 8.150 nan 0.000 0.443 106 L N -0.897 120.357 121.223 0.051 0.000 2.083 106 L HA -0.168 4.173 4.340 0.001 0.000 0.209 106 L C 2.422 179.268 176.870 -0.040 0.000 1.083 106 L CA 0.753 55.586 54.840 -0.011 0.000 0.752 106 L CB -0.527 41.538 42.059 0.010 0.000 0.899 106 L HN 0.366 nan 8.230 nan 0.000 0.433 107 L N 0.620 121.883 121.223 0.066 0.000 2.197 107 L HA -0.268 4.073 4.340 0.001 0.000 0.215 107 L C 2.502 179.293 176.870 -0.130 0.000 1.095 107 L CA 1.682 56.590 54.840 0.112 0.000 0.764 107 L CB -0.796 41.465 42.059 0.338 0.000 0.897 107 L HN 0.209 nan 8.230 nan 0.000 0.436 108 K N -0.514 119.509 120.400 -0.628 0.000 2.020 108 K HA -0.302 4.019 4.320 0.001 0.000 0.212 108 K C 2.059 178.203 176.600 -0.760 0.000 1.050 108 K CA 1.950 57.272 56.287 -1.608 0.000 0.929 108 K CB -0.160 31.375 32.500 -1.607 0.000 0.714 108 K HN 0.259 nan 8.250 nan 0.000 0.443 109 E N 1.058 121.012 120.200 -0.410 0.000 2.160 109 E HA -0.164 4.186 4.350 0.001 0.000 0.195 109 E C 1.291 177.807 176.600 -0.140 0.000 0.991 109 E CA 1.598 57.863 56.400 -0.224 0.000 0.810 109 E CB 0.068 29.679 29.700 -0.148 0.000 0.742 109 E HN 0.271 nan 8.360 nan 0.000 0.466 110 K N -0.985 119.353 120.400 -0.105 0.000 2.486 110 K HA 0.130 4.450 4.320 0.001 0.000 0.194 110 K C 1.068 177.673 176.600 0.009 0.000 1.033 110 K CA 0.598 56.868 56.287 -0.029 0.000 1.004 110 K CB 0.324 32.830 32.500 0.009 0.000 0.798 110 K HN 0.111 nan 8.250 nan 0.000 0.495 111 A N 0.542 123.363 122.820 0.002 0.000 2.430 111 A HA 0.073 4.393 4.320 0.001 0.000 0.243 111 A C 1.697 179.336 177.584 0.092 0.000 1.254 111 A CA -0.157 51.958 52.037 0.130 0.000 0.914 111 A CB 0.024 19.273 19.000 0.415 0.000 0.998 111 A HN 0.077 nan 8.150 nan 0.000 0.515 112 V N 1.729 121.640 119.914 -0.005 0.000 2.250 112 V HA -0.276 3.844 4.120 0.001 0.000 0.250 112 V C 1.569 177.676 176.094 0.022 0.000 1.060 112 V CA 2.932 65.226 62.300 -0.010 0.000 1.030 112 V CB -0.324 31.473 31.823 -0.043 0.000 0.643 112 V HN 0.845 nan 8.190 nan 0.000 0.445 113 D N -1.812 118.595 120.400 0.011 0.000 2.460 113 D HA 0.110 4.751 4.640 0.001 0.000 0.229 113 D C 1.293 177.592 176.300 -0.002 0.000 1.170 113 D CA 0.105 54.109 54.000 0.005 0.000 0.827 113 D CB -0.374 40.420 40.800 -0.010 0.000 0.973 113 D HN 0.493 nan 8.370 nan 0.000 0.496 114 I N 0.203 120.787 120.570 0.022 0.000 2.277 114 I HA -0.029 4.141 4.170 0.001 0.000 0.243 114 I C -0.547 175.555 176.117 -0.025 0.000 1.094 114 I CA 0.319 61.602 61.300 -0.028 0.000 1.393 114 I CB -0.838 37.155 38.000 -0.011 0.000 1.078 114 I HN -0.002 nan 8.210 nan 0.000 0.417 115 P HA -0.166 nan 4.420 nan 0.000 0.215 115 P C 1.602 178.913 177.300 0.019 0.000 1.157 115 P CA 1.875 65.028 63.100 0.089 0.000 0.874 115 P CB -0.261 31.520 31.700 0.134 0.000 0.790 116 G N -0.838 107.969 108.800 0.012 0.000 2.586 116 G HA2 -0.314 3.646 3.960 0.001 0.000 0.218 116 G HA3 -0.314 3.646 3.960 0.001 0.000 0.218 116 G C 1.518 176.399 174.900 -0.032 0.000 1.216 116 G CA 2.036 47.133 45.100 -0.006 0.000 0.786 116 G HN 0.171 nan 8.290 nan 0.000 0.583 117 T N 1.583 116.104 114.554 -0.054 0.000 2.685 117 T HA -0.161 4.189 4.350 0.001 0.000 0.268 117 T C 2.315 176.953 174.700 -0.104 0.000 1.034 117 T CA 1.246 63.298 62.100 -0.079 0.000 1.149 117 T CB -0.138 68.668 68.868 -0.102 0.000 0.860 117 T HN 0.099 nan 8.240 nan 0.000 0.449 118 I N 0.922 121.404 120.570 -0.147 0.000 2.090 118 I HA -0.099 4.071 4.170 0.001 0.000 0.236 118 I C 2.436 178.514 176.117 -0.065 0.000 1.064 118 I CA 1.043 62.243 61.300 -0.166 0.000 1.324 118 I CB -1.542 36.321 38.000 -0.229 0.000 1.044 118 I HN 0.231 nan 8.210 nan 0.000 0.399 119 L N 1.683 122.892 121.223 -0.025 0.000 2.010 119 L HA -0.196 4.144 4.340 0.001 0.000 0.219 119 L C 2.399 179.262 176.870 -0.012 0.000 1.077 119 L CA 2.636 57.476 54.840 -0.000 0.000 0.773 119 L CB -1.538 40.528 42.059 0.011 0.000 0.892 119 L HN 0.290 nan 8.230 nan 0.000 0.436 120 G N 0.149 108.936 108.800 -0.021 0.000 2.529 120 G HA2 -0.305 3.655 3.960 0.001 0.000 0.219 120 G HA3 -0.305 3.655 3.960 0.001 0.000 0.219 120 G C 1.334 176.219 174.900 -0.024 0.000 1.177 120 G CA 1.365 46.452 45.100 -0.022 0.000 0.773 120 G HN 0.648 nan 8.290 nan 0.000 0.573 121 L N 0.604 121.805 121.223 -0.037 0.000 2.650 121 L HA 0.377 4.717 4.340 0.001 0.000 0.235 121 L C 1.773 178.627 176.870 -0.026 0.000 1.149 121 L CA 1.521 56.340 54.840 -0.036 0.000 0.887 121 L CB 0.064 42.092 42.059 -0.052 0.000 1.021 121 L HN 0.241 nan 8.230 nan 0.000 0.441 122 S N -2.808 112.881 115.700 -0.018 0.000 2.651 122 S HA 0.246 4.717 4.470 0.001 0.000 0.259 122 S C 1.682 176.283 174.600 0.001 0.000 1.073 122 S CA 0.144 58.340 58.200 -0.006 0.000 1.090 122 S CB -0.233 62.968 63.200 0.002 0.000 1.042 122 S HN 0.310 nan 8.310 nan 0.000 0.581 123 K N 1.517 121.917 120.400 0.001 0.000 2.664 123 K HA 0.113 4.433 4.320 0.001 0.000 0.193 123 K C 1.382 177.985 176.600 0.004 0.000 1.028 123 K CA 0.837 57.127 56.287 0.005 0.000 1.005 123 K CB -1.125 31.378 32.500 0.004 0.000 0.815 123 K HN 0.605 nan 8.250 nan 0.000 0.496 124 Q N 0.288 120.089 119.800 0.002 0.000 2.329 124 Q HA 0.094 4.434 4.340 0.001 0.000 0.208 124 Q C 0.513 176.516 176.000 0.005 0.000 0.934 124 Q CA 0.108 55.912 55.803 0.002 0.000 0.951 124 Q CB -0.511 28.226 28.738 -0.001 0.000 1.017 124 Q HN 0.478 nan 8.270 nan 0.000 0.490 125 S N 0.025 115.730 115.700 0.007 0.000 2.624 125 S HA 0.380 4.850 4.470 0.001 0.000 0.263 125 S C 1.023 175.629 174.600 0.010 0.000 1.287 125 S CA -0.120 58.086 58.200 0.010 0.000 0.990 125 S CB 0.780 63.987 63.200 0.012 0.000 0.950 125 S HN 0.418 nan 8.310 nan 0.000 0.561 126 G N 1.307 110.114 108.800 0.012 0.000 3.414 126 G HA2 0.389 4.349 3.960 0.001 0.000 0.258 126 G HA3 0.389 4.349 3.960 0.001 0.000 0.258 126 G C -0.081 174.826 174.900 0.012 0.000 1.348 126 G CA 0.146 45.253 45.100 0.012 0.000 1.319 126 G HN 0.832 nan 8.290 nan 0.000 0.555 127 E N -0.994 119.214 120.200 0.012 0.000 2.383 127 E HA 0.098 4.448 4.350 0.001 0.000 0.274 127 E C -1.945 174.663 176.600 0.014 0.000 1.205 127 E CA -1.085 55.323 56.400 0.013 0.000 0.912 127 E CB -0.160 29.549 29.700 0.015 0.000 1.345 127 E HN 0.088 nan 8.360 nan 0.000 0.413 128 D N 0.686 121.094 120.400 0.014 0.000 2.351 128 D HA 0.151 4.791 4.640 0.001 0.000 0.251 128 D C 0.828 177.138 176.300 0.017 0.000 1.137 128 D CA -0.576 53.432 54.000 0.014 0.000 0.879 128 D CB 0.978 41.785 40.800 0.012 0.000 1.181 128 D HN 0.388 nan 8.370 nan 0.000 0.448 129 L N 2.296 123.530 121.223 0.018 0.000 2.189 129 L HA -0.188 4.152 4.340 0.001 0.000 0.214 129 L C 2.799 179.683 176.870 0.023 0.000 1.097 129 L CA 2.459 57.313 54.840 0.023 0.000 0.764 129 L CB -1.403 40.671 42.059 0.025 0.000 0.900 129 L HN 0.763 nan 8.230 nan 0.000 0.436 130 K N -0.729 119.681 120.400 0.017 0.000 2.103 130 K HA -0.229 4.092 4.320 0.001 0.000 0.207 130 K C 1.968 178.579 176.600 0.020 0.000 1.048 130 K CA 1.985 58.280 56.287 0.013 0.000 0.930 130 K CB -0.785 31.720 32.500 0.008 0.000 0.716 130 K HN 0.617 nan 8.250 nan 0.000 0.444 131 Q N -0.833 118.980 119.800 0.022 0.000 2.008 131 Q HA 0.033 4.373 4.340 0.001 0.000 0.196 131 Q C 2.323 178.344 176.000 0.035 0.000 0.973 131 Q CA 0.972 56.792 55.803 0.028 0.000 0.826 131 Q CB -0.284 28.468 28.738 0.023 0.000 0.894 131 Q HN 0.402 nan 8.270 nan 0.000 0.439 132 L N 1.885 123.127 121.223 0.032 0.000 2.021 132 L HA -0.301 4.039 4.340 0.001 0.000 0.215 132 L C 2.418 179.317 176.870 0.047 0.000 1.074 132 L CA 3.037 57.899 54.840 0.036 0.000 0.760 132 L CB -1.024 41.053 42.059 0.031 0.000 0.889 132 L HN 0.156 nan 8.230 nan 0.000 0.433 133 K N -0.458 119.971 120.400 0.049 0.000 2.026 133 K HA -0.149 4.171 4.320 0.001 0.000 0.208 133 K C 2.245 178.901 176.600 0.093 0.000 1.048 133 K CA 1.971 58.296 56.287 0.064 0.000 0.929 133 K CB -1.801 30.725 32.500 0.043 0.000 0.713 133 K HN 0.799 nan 8.250 nan 0.000 0.439 134 S N 0.533 116.278 115.700 0.075 0.000 2.399 134 S HA 0.050 4.520 4.470 0.001 0.000 0.231 134 S C 2.485 177.160 174.600 0.125 0.000 1.022 134 S CA 1.215 59.479 58.200 0.106 0.000 0.983 134 S CB -0.492 62.747 63.200 0.065 0.000 0.803 134 S HN 0.801 nan 8.310 nan 0.000 0.480 135 A N 2.524 125.394 122.820 0.083 0.000 1.858 135 A HA 0.112 4.433 4.320 0.001 0.000 0.216 135 A C 2.333 179.956 177.584 0.065 0.000 1.190 135 A CA 1.519 53.594 52.037 0.064 0.000 0.617 135 A CB -1.004 18.022 19.000 0.044 0.000 0.827 135 A HN 0.515 nan 8.150 nan 0.000 0.443 136 L N -2.152 119.112 121.223 0.069 0.000 2.127 136 L HA -0.211 4.129 4.340 0.001 0.000 0.211 136 L C 2.595 179.504 176.870 0.065 0.000 1.089 136 L CA 1.666 56.538 54.840 0.054 0.000 0.757 136 L CB -0.661 41.431 42.059 0.056 0.000 0.899 136 L HN 0.560 nan 8.230 nan 0.000 0.434 137 Y N 0.981 121.283 120.300 0.003 0.000 2.181 137 Y HA -0.255 4.295 4.550 0.001 0.000 0.288 137 Y C 2.693 178.599 175.900 0.009 0.000 1.146 137 Y CA 1.989 60.093 58.100 0.006 0.000 1.164 137 Y CB -0.465 38.004 38.460 0.015 0.000 0.982 137 Y HN 0.071 nan 8.280 nan 0.000 0.515 138 T N 0.829 115.387 114.554 0.006 0.000 2.701 138 T HA -0.188 4.163 4.350 0.001 0.000 0.263 138 T C 1.841 176.491 174.700 -0.083 0.000 1.040 138 T CA 1.414 63.486 62.100 -0.047 0.000 1.147 138 T CB -0.773 68.114 68.868 0.031 0.000 0.865 138 T HN 0.279 nan 8.240 nan 0.000 0.426 139 L N 1.218 122.412 121.223 -0.047 0.000 2.081 139 L HA -0.033 4.307 4.340 0.001 0.000 0.212 139 L C 2.151 178.973 176.870 -0.079 0.000 1.080 139 L CA 1.518 56.332 54.840 -0.044 0.000 0.754 139 L CB -0.913 41.132 42.059 -0.023 0.000 0.893 139 L HN 0.207 nan 8.230 nan 0.000 0.433 140 L N 0.060 121.202 121.223 -0.135 0.000 2.005 140 L HA -0.086 4.255 4.340 0.001 0.000 0.207 140 L C 2.694 179.470 176.870 -0.157 0.000 1.072 140 L CA 2.488 57.218 54.840 -0.183 0.000 0.744 140 L CB -1.324 40.578 42.059 -0.263 0.000 0.895 140 L HN 0.411 nan 8.230 nan 0.000 0.433 141 E N -1.082 118.969 120.200 -0.248 0.000 2.097 141 E HA -0.244 4.107 4.350 0.001 0.000 0.196 141 E C 2.005 178.590 176.600 -0.025 0.000 1.000 141 E CA 2.211 58.509 56.400 -0.170 0.000 0.804 141 E CB -1.779 27.768 29.700 -0.255 0.000 0.740 141 E HN 0.698 nan 8.360 nan 0.000 0.454 142 T N 0.945 115.477 114.554 -0.037 0.000 2.588 142 T HA -0.074 4.277 4.350 0.001 0.000 0.261 142 T C 2.173 176.885 174.700 0.021 0.000 1.069 142 T CA 1.441 63.539 62.100 -0.003 0.000 1.172 142 T CB -0.511 68.350 68.868 -0.012 0.000 0.863 142 T HN 0.377 nan 8.240 nan 0.000 0.408 143 L N 0.252 121.481 121.223 0.011 0.000 2.211 143 L HA -0.137 4.203 4.340 0.001 0.000 0.216 143 L C 1.675 178.585 176.870 0.067 0.000 1.092 143 L CA 0.851 55.704 54.840 0.021 0.000 0.767 143 L CB -0.874 41.185 42.059 -0.000 0.000 0.894 143 L HN 0.369 nan 8.230 nan 0.000 0.437 144 H N 0.000 119.067 119.070 -0.005 0.000 2.539 144 H HA 0.000 4.556 4.556 0.001 0.000 0.296 144 H CA 0.000 56.075 56.048 0.044 0.000 1.023 144 H CB 0.000 29.819 29.762 0.095 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496