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 3hln_1_A DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXXXXX HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.263 176.300 -0.062 0.000 2.045 18 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 18 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 19 I N 2.792 123.272 120.570 -0.149 0.000 3.035 19 I HA 0.061 4.231 4.170 -0.001 0.000 0.271 19 I C 1.582 177.585 176.117 -0.190 0.000 1.190 19 I CA 0.385 61.562 61.300 -0.205 0.000 1.472 19 I CB -0.354 37.456 38.000 -0.317 0.000 1.116 19 I HN 0.438 nan 8.210 nan 0.000 0.443 20 Y N 0.429 120.696 120.300 -0.055 0.000 2.220 20 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 20 Y C 2.810 178.733 175.900 0.039 0.000 1.129 20 Y CA 1.066 59.151 58.100 -0.025 0.000 1.161 20 Y CB -0.975 37.452 38.460 -0.055 0.000 0.997 20 Y HN 0.031 nan 8.280 nan 0.000 0.522 21 S N -0.469 115.325 115.700 0.156 0.000 2.383 21 S HA -0.153 4.317 4.470 -0.001 0.000 0.227 21 S C 2.094 176.748 174.600 0.090 0.000 1.026 21 S CA 0.945 59.199 58.200 0.091 0.000 0.981 21 S CB -0.186 63.035 63.200 0.034 0.000 0.818 21 S HN 0.336 nan 8.310 nan 0.000 0.472 22 R N 0.437 120.977 120.500 0.068 0.000 2.189 22 R HA 0.155 4.495 4.340 -0.001 0.000 0.218 22 R C 1.882 178.238 176.300 0.094 0.000 1.074 22 R CA 0.510 56.648 56.100 0.063 0.000 0.991 22 R CB -0.122 30.193 30.300 0.024 0.000 0.883 22 R HN 0.373 nan 8.270 nan 0.000 0.457 23 L N 0.105 121.407 121.223 0.130 0.000 2.179 23 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 23 L C 2.083 179.084 176.870 0.219 0.000 1.096 23 L CA 0.263 55.215 54.840 0.186 0.000 0.779 23 L CB -0.186 42.047 42.059 0.290 0.000 0.922 23 L HN 0.203 nan 8.230 nan 0.000 0.443 24 L N 1.040 122.400 121.223 0.228 0.000 2.187 24 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 24 L C 2.199 179.218 176.870 0.249 0.000 1.100 24 L CA 1.732 56.717 54.840 0.240 0.000 0.765 24 L CB -0.498 41.681 42.059 0.200 0.000 0.904 24 L HN 0.276 nan 8.230 nan 0.000 0.437 25 K N -1.183 119.340 120.400 0.204 0.000 2.520 25 K HA 0.093 4.413 4.320 -0.001 0.000 0.205 25 K C 0.343 177.028 176.600 0.140 0.000 1.035 25 K CA 0.408 56.806 56.287 0.185 0.000 1.188 25 K CB -0.110 32.485 32.500 0.159 0.000 0.894 25 K HN 0.372 nan 8.250 nan 0.000 0.497 26 E N 1.518 121.809 120.200 0.150 0.000 2.734 26 E HA 0.174 4.524 4.350 -0.001 0.000 0.211 26 E C -0.858 175.857 176.600 0.191 0.000 0.991 26 E CA -0.425 56.056 56.400 0.134 0.000 1.065 26 E CB 0.496 30.252 29.700 0.094 0.000 1.047 26 E HN 0.248 nan 8.360 nan 0.000 0.470 27 R N -0.082 120.545 120.500 0.211 0.000 3.422 27 R HA -0.140 4.199 4.340 -0.001 0.000 0.267 27 R C -0.661 175.824 176.300 0.310 0.000 1.074 27 R CA 0.338 56.582 56.100 0.240 0.000 0.718 27 R CB -2.341 28.088 30.300 0.214 0.000 1.157 27 R HN -0.019 nan 8.270 nan 0.000 0.440 28 V N 1.330 121.405 119.914 0.269 0.000 2.483 28 V HA 0.628 4.747 4.120 -0.001 0.000 0.295 28 V C 0.640 176.865 176.094 0.217 0.000 1.035 28 V CA -0.570 61.881 62.300 0.251 0.000 0.896 28 V CB 2.281 34.241 31.823 0.228 0.000 0.986 28 V HN 0.184 nan 8.190 nan 0.000 0.447 29 I N 3.650 124.292 120.570 0.120 0.000 2.647 29 I HA 0.515 4.685 4.170 -0.001 0.000 0.295 29 I C -1.337 174.791 176.117 0.018 0.000 1.078 29 I CA -0.349 61.039 61.300 0.146 0.000 1.048 29 I CB 2.542 40.621 38.000 0.132 0.000 1.239 29 I HN 0.441 nan 8.210 nan 0.000 0.421 30 F N 5.880 125.905 119.950 0.124 0.000 2.444 30 F HA 0.498 5.024 4.527 -0.000 0.000 0.342 30 F C -0.269 175.559 175.800 0.047 0.000 1.121 30 F CA -0.551 57.512 58.000 0.105 0.000 0.997 30 F CB 1.643 40.647 39.000 0.007 0.000 1.130 30 F HN 0.189 nan 8.300 nan 0.000 0.454 31 L N 4.214 125.564 121.223 0.213 0.000 2.276 31 L HA 0.632 4.971 4.340 -0.001 0.000 0.286 31 L C -0.914 176.046 176.870 0.150 0.000 1.024 31 L CA 0.119 55.044 54.840 0.143 0.000 0.826 31 L CB 0.818 42.943 42.059 0.110 0.000 1.211 31 L HN 0.645 nan 8.230 nan 0.000 0.422 32 T N 2.780 117.401 114.554 0.110 0.000 2.912 32 T HA 0.765 5.114 4.350 -0.001 0.000 0.299 32 T C 0.054 174.794 174.700 0.066 0.000 1.052 32 T CA -0.013 62.146 62.100 0.098 0.000 0.996 32 T CB 1.742 70.657 68.868 0.080 0.000 1.070 32 T HN 1.041 nan 8.240 nan 0.000 0.465 33 G N 2.229 111.069 108.800 0.066 0.000 2.697 33 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.240 33 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.240 33 G C -0.664 174.266 174.900 0.049 0.000 1.346 33 G CA -0.689 44.443 45.100 0.053 0.000 0.887 33 G HN 0.843 nan 8.290 nan 0.000 0.569 34 Q N -0.737 119.088 119.800 0.041 0.000 2.286 34 Q HA 0.414 4.754 4.340 -0.001 0.000 0.290 34 Q C 0.709 176.728 176.000 0.032 0.000 1.049 34 Q CA 0.135 55.959 55.803 0.034 0.000 0.923 34 Q CB 0.901 29.656 28.738 0.029 0.000 1.183 34 Q HN 0.700 nan 8.270 nan 0.000 0.383 35 V N 3.354 123.282 119.914 0.024 0.000 2.614 35 V HA 0.327 4.447 4.120 -0.001 0.000 0.291 35 V C -0.032 176.066 176.094 0.007 0.000 1.049 35 V CA -0.034 62.278 62.300 0.019 0.000 1.038 35 V CB 0.557 32.386 31.823 0.011 0.000 0.980 35 V HN 0.914 nan 8.190 nan 0.000 0.481 36 E N 1.609 121.813 120.200 0.008 0.000 2.409 36 E HA 0.305 4.655 4.350 -0.001 0.000 0.280 36 E C -0.184 176.399 176.600 -0.029 0.000 1.079 36 E CA -0.737 55.656 56.400 -0.012 0.000 0.840 36 E CB 0.474 30.177 29.700 0.006 0.000 1.309 36 E HN 0.216 nan 8.360 nan 0.000 0.447 37 D N -0.031 120.308 120.400 -0.100 0.000 2.126 37 D HA -0.217 4.423 4.640 -0.001 0.000 0.190 37 D C 1.301 177.540 176.300 -0.103 0.000 1.001 37 D CA 1.833 55.748 54.000 -0.142 0.000 0.841 37 D CB -0.132 40.521 40.800 -0.245 0.000 0.949 37 D HN 0.467 nan 8.370 nan 0.000 0.446 38 H N 0.537 119.609 119.070 0.003 0.000 2.267 38 H HA -0.134 4.422 4.556 -0.001 0.000 0.297 38 H C 2.444 177.774 175.328 0.003 0.000 1.080 38 H CA 1.688 57.737 56.048 0.002 0.000 1.278 38 H CB -0.569 29.193 29.762 -0.000 0.000 1.365 38 H HN 0.335 nan 8.280 nan 0.000 0.489 39 M N -0.005 119.673 119.600 0.130 0.000 2.229 39 M HA 0.085 4.565 4.480 -0.001 0.000 0.264 39 M C 2.514 178.846 176.300 0.053 0.000 1.063 39 M CA 1.767 57.109 55.300 0.070 0.000 1.114 39 M CB -0.130 32.502 32.600 0.052 0.000 1.387 39 M HN 0.096 nan 8.290 nan 0.000 0.420 40 A N 2.539 125.385 122.820 0.043 0.000 1.841 40 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 40 A C 1.860 179.468 177.584 0.040 0.000 1.195 40 A CA 1.831 53.890 52.037 0.036 0.000 0.611 40 A CB -1.194 17.816 19.000 0.017 0.000 0.835 40 A HN 0.766 nan 8.150 nan 0.000 0.443 41 N N -0.108 118.613 118.700 0.034 0.000 2.515 41 N HA 0.036 4.776 4.740 -0.001 0.000 0.191 41 N C 0.832 176.371 175.510 0.048 0.000 1.182 41 N CA 0.610 53.683 53.050 0.037 0.000 0.879 41 N CB -0.238 38.263 38.487 0.024 0.000 0.984 41 N HN 0.338 nan 8.380 nan 0.000 0.453 42 L N 0.011 121.265 121.223 0.051 0.000 2.249 42 L HA 0.338 4.678 4.340 -0.001 0.000 0.207 42 L C 1.810 178.710 176.870 0.050 0.000 1.090 42 L CA 0.878 55.745 54.840 0.045 0.000 0.802 42 L CB -0.166 41.915 42.059 0.036 0.000 0.947 42 L HN 0.119 nan 8.230 nan 0.000 0.453 43 I N -1.703 118.901 120.570 0.057 0.000 2.353 43 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 43 I C 2.185 178.349 176.117 0.079 0.000 1.119 43 I CA 0.796 62.139 61.300 0.071 0.000 1.417 43 I CB -0.302 37.741 38.000 0.072 0.000 1.078 43 I HN 0.006 nan 8.210 nan 0.000 0.421 44 V N 1.284 121.240 119.914 0.070 0.000 2.490 44 V HA -0.241 3.878 4.120 -0.001 0.000 0.250 44 V C 2.699 178.845 176.094 0.087 0.000 1.061 44 V CA 1.869 64.214 62.300 0.074 0.000 1.064 44 V CB -0.967 30.891 31.823 0.058 0.000 0.670 44 V HN 0.473 nan 8.190 nan 0.000 0.461 45 A N -0.810 122.059 122.820 0.082 0.000 1.968 45 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 45 A C 2.189 179.855 177.584 0.135 0.000 1.169 45 A CA 1.397 53.490 52.037 0.094 0.000 0.638 45 A CB -0.331 18.707 19.000 0.063 0.000 0.812 45 A HN 0.593 nan 8.150 nan 0.000 0.446 46 Q N -0.987 118.889 119.800 0.125 0.000 2.123 46 Q HA -0.037 4.302 4.340 -0.001 0.000 0.199 46 Q C 2.121 178.259 176.000 0.230 0.000 0.966 46 Q CA 1.463 57.374 55.803 0.179 0.000 0.845 46 Q CB -0.225 28.596 28.738 0.137 0.000 0.907 46 Q HN 0.702 nan 8.270 nan 0.000 0.439 47 M N 0.119 119.812 119.600 0.155 0.000 2.077 47 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 47 M C 2.077 178.447 176.300 0.118 0.000 1.070 47 M CA 1.428 56.800 55.300 0.120 0.000 1.125 47 M CB -0.242 32.411 32.600 0.088 0.000 1.339 47 M HN 0.197 nan 8.290 nan 0.000 0.409 48 L N -0.735 120.569 121.223 0.135 0.000 2.079 48 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 48 L C 2.492 179.440 176.870 0.130 0.000 1.081 48 L CA 1.299 56.216 54.840 0.128 0.000 0.752 48 L CB -0.720 41.421 42.059 0.137 0.000 0.896 48 L HN 0.248 nan 8.230 nan 0.000 0.433 49 F N 0.670 120.648 119.950 0.047 0.000 2.075 49 F HA -0.238 4.289 4.527 -0.001 0.000 0.297 49 F C 2.186 178.009 175.800 0.038 0.000 1.113 49 F CA 1.648 59.674 58.000 0.043 0.000 1.218 49 F CB -0.322 38.707 39.000 0.048 0.000 0.984 49 F HN -0.148 nan 8.300 nan 0.000 0.472 50 L N 0.240 121.409 121.223 -0.090 0.000 2.046 50 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 50 L C 2.569 179.329 176.870 -0.183 0.000 1.077 50 L CA 1.887 56.613 54.840 -0.190 0.000 0.747 50 L CB -0.933 41.148 42.059 0.038 0.000 0.896 50 L HN 0.306 nan 8.230 nan 0.000 0.432 51 E N 0.538 120.678 120.200 -0.100 0.000 2.070 51 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 51 E C 2.199 178.726 176.600 -0.122 0.000 1.004 51 E CA 1.434 57.778 56.400 -0.094 0.000 0.805 51 E CB -0.025 29.641 29.700 -0.057 0.000 0.744 51 E HN 0.466 nan 8.360 nan 0.000 0.451 52 A N 1.110 123.844 122.820 -0.143 0.000 1.933 52 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 52 A C 2.017 179.494 177.584 -0.179 0.000 1.175 52 A CA 1.502 53.458 52.037 -0.135 0.000 0.628 52 A CB -0.418 18.517 19.000 -0.108 0.000 0.814 52 A HN 0.266 nan 8.150 nan 0.000 0.444 53 E N -0.124 119.897 120.200 -0.298 0.000 2.006 53 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 53 E C 0.266 176.778 176.600 -0.148 0.000 0.993 53 E CA 0.819 57.064 56.400 -0.260 0.000 0.808 53 E CB -0.164 29.310 29.700 -0.377 0.000 0.764 53 E HN 0.504 nan 8.360 nan 0.000 0.449 54 N N -0.086 118.533 118.700 -0.135 0.000 2.577 54 N HA 0.109 4.849 4.740 -0.001 0.000 0.275 54 N C -2.398 173.063 175.510 -0.083 0.000 1.091 54 N CA -1.409 51.590 53.050 -0.085 0.000 0.843 54 N CB 1.871 40.324 38.487 -0.058 0.000 1.295 54 N HN -0.189 nan 8.380 nan 0.000 0.530 55 P HA 0.031 nan 4.420 nan 0.000 0.242 55 P C 0.394 177.648 177.300 -0.078 0.000 1.197 55 P CA 0.772 63.821 63.100 -0.085 0.000 0.765 55 P CB 0.827 32.476 31.700 -0.086 0.000 0.936 56 E N 0.483 120.645 120.200 -0.063 0.000 2.132 56 E HA 0.078 4.428 4.350 -0.001 0.000 0.193 56 E C 0.628 177.197 176.600 -0.052 0.000 0.951 56 E CA 0.384 56.752 56.400 -0.054 0.000 0.843 56 E CB -0.222 29.454 29.700 -0.040 0.000 0.807 56 E HN 0.344 nan 8.360 nan 0.000 0.467 57 K N 2.554 122.929 120.400 -0.042 0.000 2.448 57 K HA 0.030 4.350 4.320 -0.001 0.000 0.278 57 K C -0.179 176.379 176.600 -0.069 0.000 1.009 57 K CA -0.011 56.258 56.287 -0.029 0.000 0.995 57 K CB 0.355 32.855 32.500 0.001 0.000 0.917 57 K HN -0.011 nan 8.250 nan 0.000 0.481 58 D N 2.564 122.901 120.400 -0.106 0.000 2.455 58 D HA 0.039 4.679 4.640 -0.001 0.000 0.241 58 D C 0.461 176.536 176.300 -0.374 0.000 1.138 58 D CA 0.294 54.135 54.000 -0.266 0.000 0.877 58 D CB 0.582 41.142 40.800 -0.399 0.000 1.187 58 D HN 0.271 nan 8.370 nan 0.000 0.451 59 I N 1.695 122.061 120.570 -0.339 0.000 2.532 59 I HA 0.142 4.312 4.170 -0.001 0.000 0.292 59 I C -0.358 175.479 176.117 -0.467 0.000 1.014 59 I CA -0.610 60.539 61.300 -0.252 0.000 1.340 59 I CB 0.549 38.494 38.000 -0.091 0.000 1.422 59 I HN 0.181 nan 8.210 nan 0.000 0.528 60 Y N 5.466 125.757 120.300 -0.014 0.000 2.328 60 Y HA 0.488 5.038 4.550 -0.001 0.000 0.336 60 Y C -0.514 175.312 175.900 -0.123 0.000 0.960 60 Y CA -0.749 57.298 58.100 -0.088 0.000 1.134 60 Y CB 1.621 40.030 38.460 -0.084 0.000 1.166 60 Y HN 0.312 nan 8.280 nan 0.000 0.464 61 L N 5.080 126.261 121.223 -0.071 0.000 2.345 61 L HA 0.509 4.849 4.340 -0.001 0.000 0.274 61 L C -1.629 175.146 176.870 -0.159 0.000 0.999 61 L CA -0.786 54.013 54.840 -0.068 0.000 0.849 61 L CB 0.037 42.083 42.059 -0.022 0.000 1.220 61 L HN 0.455 nan 8.230 nan 0.000 0.422 62 Y N 5.344 125.538 120.300 -0.177 0.000 2.335 62 Y HA 0.459 5.009 4.550 -0.000 0.000 0.331 62 Y C 0.225 176.120 175.900 -0.008 0.000 1.094 62 Y CA 0.139 58.160 58.100 -0.132 0.000 1.253 62 Y CB 0.925 39.192 38.460 -0.323 0.000 1.203 62 Y HN 0.403 nan 8.280 nan 0.000 0.508 63 I N 3.878 124.545 120.570 0.163 0.000 2.439 63 I HA 0.205 4.375 4.170 -0.001 0.000 0.283 63 I C -0.578 175.628 176.117 0.148 0.000 1.023 63 I CA -0.528 60.853 61.300 0.136 0.000 1.100 63 I CB 1.207 39.259 38.000 0.087 0.000 1.238 63 I HN 0.563 nan 8.210 nan 0.000 0.445 64 N N 4.543 123.334 118.700 0.152 0.000 2.752 64 N HA 0.232 4.972 4.740 -0.001 0.000 0.260 64 N C -1.442 174.133 175.510 0.109 0.000 1.562 64 N CA -0.100 53.030 53.050 0.134 0.000 0.788 64 N CB 1.100 39.678 38.487 0.151 0.000 1.192 64 N HN 0.503 nan 8.380 nan 0.000 0.503 65 S N 1.161 116.919 115.700 0.097 0.000 2.548 65 S HA 0.682 5.151 4.470 -0.001 0.000 0.286 65 S C -2.432 172.216 174.600 0.080 0.000 1.098 65 S CA -1.404 56.845 58.200 0.082 0.000 0.930 65 S CB 1.716 64.960 63.200 0.074 0.000 1.070 65 S HN 0.259 nan 8.310 nan 0.000 0.480 66 P HA 0.348 nan 4.420 nan 0.000 0.261 66 P C 0.647 177.984 177.300 0.062 0.000 1.352 66 P CA 0.469 63.617 63.100 0.079 0.000 0.891 66 P CB -0.136 31.612 31.700 0.080 0.000 1.383 67 G N -1.518 107.307 108.800 0.043 0.000 2.409 67 G HA2 0.328 4.288 3.960 -0.001 0.000 0.421 67 G HA3 0.328 4.288 3.960 -0.001 0.000 0.421 67 G C -0.375 174.526 174.900 0.001 0.000 1.259 67 G CA -0.325 44.780 45.100 0.009 0.000 1.011 67 G HN 0.550 nan 8.290 nan 0.000 0.497 68 G N -2.572 106.212 108.800 -0.028 0.000 2.512 68 G HA2 0.554 4.513 3.960 -0.001 0.000 0.181 68 G HA3 0.554 4.513 3.960 -0.001 0.000 0.181 68 G C -0.806 174.064 174.900 -0.050 0.000 1.173 68 G CA 0.617 45.702 45.100 -0.025 0.000 0.988 68 G HN 1.797 nan 8.290 nan 0.000 0.485 69 V N 2.000 121.887 119.914 -0.044 0.000 2.508 69 V HA 0.232 4.351 4.120 -0.001 0.000 0.281 69 V C 1.776 177.823 176.094 -0.078 0.000 1.041 69 V CA 0.059 62.325 62.300 -0.056 0.000 1.016 69 V CB 1.035 32.830 31.823 -0.048 0.000 0.984 69 V HN 0.597 nan 8.190 nan 0.000 0.478 70 I N 3.239 123.750 120.570 -0.098 0.000 2.226 70 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 70 I C 2.414 178.463 176.117 -0.113 0.000 1.100 70 I CA 1.542 62.759 61.300 -0.137 0.000 1.374 70 I CB -0.202 37.710 38.000 -0.147 0.000 1.057 70 I HN 0.810 nan 8.210 nan 0.000 0.413 71 T N 0.834 115.342 114.554 -0.078 0.000 2.607 71 T HA -0.269 4.081 4.350 -0.001 0.000 0.267 71 T C 2.053 176.726 174.700 -0.046 0.000 1.049 71 T CA 1.765 63.831 62.100 -0.057 0.000 1.162 71 T CB -0.471 68.368 68.868 -0.048 0.000 0.863 71 T HN 0.506 nan 8.240 nan 0.000 0.424 72 A N 1.350 124.143 122.820 -0.046 0.000 1.883 72 A HA 0.024 4.344 4.320 -0.001 0.000 0.217 72 A C 2.641 180.220 177.584 -0.010 0.000 1.186 72 A CA 2.138 54.157 52.037 -0.030 0.000 0.624 72 A CB -1.458 17.523 19.000 -0.032 0.000 0.822 72 A HN 0.541 nan 8.150 nan 0.000 0.444 73 G N -1.242 107.542 108.800 -0.027 0.000 2.404 73 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.215 73 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.215 73 G C 1.459 176.375 174.900 0.027 0.000 1.174 73 G CA 1.214 46.308 45.100 -0.009 0.000 0.780 73 G HN 0.316 nan 8.290 nan 0.000 0.537 74 M N 1.233 120.816 119.600 -0.028 0.000 2.267 74 M HA -0.012 4.467 4.480 -0.001 0.000 0.263 74 M C 2.650 179.023 176.300 0.121 0.000 1.063 74 M CA 0.980 56.306 55.300 0.043 0.000 1.090 74 M CB -1.087 31.495 32.600 -0.031 0.000 1.392 74 M HN 0.316 nan 8.290 nan 0.000 0.422 75 S N 0.333 116.071 115.700 0.062 0.000 2.399 75 S HA -0.031 4.439 4.470 -0.001 0.000 0.231 75 S C 1.850 176.500 174.600 0.082 0.000 1.022 75 S CA 0.808 59.041 58.200 0.056 0.000 0.983 75 S CB -0.039 63.175 63.200 0.023 0.000 0.803 75 S HN 0.456 nan 8.310 nan 0.000 0.480 76 I N -0.203 120.429 120.570 0.105 0.000 2.333 76 I HA -0.071 4.098 4.170 -0.001 0.000 0.246 76 I C 2.188 178.402 176.117 0.160 0.000 1.106 76 I CA 1.086 62.455 61.300 0.115 0.000 1.411 76 I CB -0.553 37.513 38.000 0.110 0.000 1.082 76 I HN 0.334 nan 8.210 nan 0.000 0.420 77 Y N 2.481 122.837 120.300 0.094 0.000 2.053 77 Y HA -0.356 4.193 4.550 -0.001 0.000 0.277 77 Y C 2.210 178.175 175.900 0.108 0.000 1.159 77 Y CA 1.977 60.157 58.100 0.134 0.000 1.125 77 Y CB -0.502 38.112 38.460 0.255 0.000 0.969 77 Y HN 0.183 nan 8.280 nan 0.000 0.492 78 D N -0.967 119.484 120.400 0.084 0.000 2.149 78 D HA -0.154 4.486 4.640 -0.001 0.000 0.198 78 D C 2.132 178.434 176.300 0.004 0.000 0.990 78 D CA 1.931 55.921 54.000 -0.016 0.000 0.839 78 D CB -0.451 40.378 40.800 0.048 0.000 0.948 78 D HN 0.422 nan 8.370 nan 0.000 0.460 79 T N 0.478 115.057 114.554 0.042 0.000 2.812 79 T HA -0.064 4.286 4.350 -0.001 0.000 0.264 79 T C 2.120 176.862 174.700 0.069 0.000 1.042 79 T CA 0.737 62.887 62.100 0.084 0.000 1.140 79 T CB -0.117 68.800 68.868 0.080 0.000 0.870 79 T HN 0.137 nan 8.240 nan 0.000 0.445 80 M N 0.902 120.509 119.600 0.012 0.000 2.149 80 M HA -0.157 4.323 4.480 -0.001 0.000 0.261 80 M C 2.504 178.772 176.300 -0.053 0.000 1.064 80 M CA 1.339 56.624 55.300 -0.024 0.000 1.102 80 M CB -0.305 32.270 32.600 -0.041 0.000 1.369 80 M HN 0.121 nan 8.290 nan 0.000 0.408 81 Q N -0.369 119.376 119.800 -0.091 0.000 2.033 81 Q HA -0.065 4.274 4.340 -0.001 0.000 0.196 81 Q C 1.966 177.973 176.000 0.012 0.000 0.970 81 Q CA 1.442 57.197 55.803 -0.079 0.000 0.828 81 Q CB -1.085 27.563 28.738 -0.151 0.000 0.895 81 Q HN 0.465 nan 8.270 nan 0.000 0.440 82 F N 2.694 122.595 119.950 -0.081 0.000 2.043 82 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 82 F C 1.227 177.001 175.800 -0.043 0.000 1.121 82 F CA 0.569 58.539 58.000 -0.051 0.000 1.199 82 F CB -0.473 38.505 39.000 -0.036 0.000 0.968 82 F HN 0.089 nan 8.300 nan 0.000 0.478 83 I N 0.092 120.598 120.570 -0.106 0.000 2.815 83 I HA -0.077 4.093 4.170 -0.001 0.000 0.291 83 I C 1.424 177.409 176.117 -0.220 0.000 1.209 83 I CA -0.326 60.849 61.300 -0.209 0.000 1.431 83 I CB 0.473 38.442 38.000 -0.051 0.000 1.351 83 I HN 0.191 nan 8.210 nan 0.000 0.585 84 K N 4.138 124.395 120.400 -0.238 0.000 2.020 84 K HA -0.035 4.285 4.320 -0.001 0.000 0.212 84 K C -1.272 175.252 176.600 -0.127 0.000 1.050 84 K CA 1.154 57.335 56.287 -0.177 0.000 0.929 84 K CB -1.593 30.813 32.500 -0.156 0.000 0.714 84 K HN 0.588 nan 8.250 nan 0.000 0.443 85 P HA -0.065 nan 4.420 nan 0.000 0.265 85 P C -0.700 176.538 177.300 -0.103 0.000 1.187 85 P CA 0.420 63.459 63.100 -0.102 0.000 0.766 85 P CB 0.306 31.948 31.700 -0.096 0.000 0.820 86 D N 1.184 121.519 120.400 -0.109 0.000 2.389 86 D HA 0.073 4.713 4.640 -0.001 0.000 0.247 86 D C -0.246 175.968 176.300 -0.144 0.000 1.128 86 D CA 0.269 54.202 54.000 -0.110 0.000 0.884 86 D CB 0.679 41.418 40.800 -0.101 0.000 1.194 86 D HN -0.034 nan 8.370 nan 0.000 0.441 87 V N 2.738 122.582 119.914 -0.117 0.000 2.288 87 V HA 0.069 4.188 4.120 -0.001 0.000 0.266 87 V C 0.603 176.629 176.094 -0.114 0.000 1.048 87 V CA -0.501 61.726 62.300 -0.122 0.000 0.842 87 V CB 1.046 32.827 31.823 -0.070 0.000 1.064 87 V HN 0.441 nan 8.190 nan 0.000 0.472 88 S N 4.482 120.085 115.700 -0.162 0.000 2.548 88 S HA 0.436 4.905 4.470 -0.001 0.000 0.277 88 S C 0.342 174.930 174.600 -0.020 0.000 1.315 88 S CA -0.258 57.911 58.200 -0.052 0.000 1.050 88 S CB 0.561 63.780 63.200 0.032 0.000 0.918 88 S HN 0.926 nan 8.310 nan 0.000 0.497 89 T N 3.301 117.861 114.554 0.010 0.000 2.809 89 T HA 0.640 4.989 4.350 -0.001 0.000 0.284 89 T C -0.472 174.238 174.700 0.017 0.000 0.992 89 T CA -0.712 61.376 62.100 -0.020 0.000 0.957 89 T CB 0.435 69.289 68.868 -0.023 0.000 0.942 89 T HN 0.481 nan 8.240 nan 0.000 0.439 90 I N 2.810 123.325 120.570 -0.091 0.000 2.362 90 I HA 0.382 4.552 4.170 -0.001 0.000 0.289 90 I C 0.324 176.445 176.117 0.007 0.000 0.994 90 I CA -0.841 60.419 61.300 -0.067 0.000 1.158 90 I CB 1.416 39.185 38.000 -0.385 0.000 1.315 90 I HN 0.776 nan 8.210 nan 0.000 0.451 91 C N 8.966 128.312 119.300 0.077 0.000 2.369 91 C HA 0.781 5.241 4.460 -0.001 0.000 0.358 91 C C 0.074 175.143 174.990 0.132 0.000 1.274 91 C CA -0.561 58.518 59.018 0.102 0.000 1.935 91 C CB -0.427 27.364 27.740 0.086 0.000 2.431 91 C HN 0.828 nan 8.230 nan 0.000 0.545 92 M N 5.842 125.534 119.600 0.154 0.000 2.324 92 M HA 0.651 5.131 4.480 -0.001 0.000 0.288 92 M C 0.466 176.840 176.300 0.123 0.000 1.097 92 M CA 0.292 55.681 55.300 0.149 0.000 0.928 92 M CB 1.601 34.322 32.600 0.202 0.000 1.648 92 M HN 1.039 nan 8.290 nan 0.000 0.460 93 G N 2.487 111.344 108.800 0.094 0.000 5.155 93 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 93 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 93 G C -0.202 174.746 174.900 0.081 0.000 1.409 93 G CA 0.829 45.977 45.100 0.080 0.000 0.927 93 G HN 1.295 nan 8.290 nan 0.000 0.710 94 Q N -1.234 118.623 119.800 0.095 0.000 2.578 94 Q HA 0.711 5.051 4.340 -0.001 0.000 0.284 94 Q C -1.093 174.970 176.000 0.105 0.000 0.960 94 Q CA -0.292 55.574 55.803 0.105 0.000 0.809 94 Q CB 1.623 30.430 28.738 0.114 0.000 1.462 94 Q HN 1.980 nan 8.270 nan 0.000 0.392 95 A N 0.905 123.788 122.820 0.105 0.000 2.855 95 A HA 0.777 5.096 4.320 -0.001 0.000 0.313 95 A C -0.885 176.750 177.584 0.085 0.000 1.173 95 A CA 0.018 52.109 52.037 0.091 0.000 0.753 95 A CB 0.652 19.699 19.000 0.079 0.000 1.200 95 A HN 0.899 nan 8.150 nan 0.000 0.442 96 A N 1.662 124.534 122.820 0.088 0.000 2.303 96 A HA 0.789 5.109 4.320 -0.001 0.000 0.317 96 A C 1.335 178.950 177.584 0.053 0.000 1.149 96 A CA 0.423 52.508 52.037 0.080 0.000 0.822 96 A CB 0.210 19.275 19.000 0.109 0.000 1.131 96 A HN 2.441 nan 8.150 nan 0.000 0.493 97 S N 2.116 117.837 115.700 0.034 0.000 4.148 97 S HA -0.441 4.028 4.470 -0.001 0.000 0.538 97 S C 1.590 176.188 174.600 -0.003 0.000 1.133 97 S CA 2.765 60.940 58.200 -0.042 0.000 3.548 97 S CB -1.370 61.694 63.200 -0.227 0.000 2.157 97 S HN 1.835 nan 8.310 nan 0.000 0.471 98 M N 3.193 122.766 119.600 -0.045 0.000 2.255 98 M HA 0.048 4.528 4.480 -0.001 0.000 0.259 98 M C 2.017 178.358 176.300 0.068 0.000 1.071 98 M CA 2.403 57.688 55.300 -0.025 0.000 1.074 98 M CB -1.468 31.087 32.600 -0.075 0.000 1.384 98 M HN 0.710 nan 8.290 nan 0.000 0.415 99 G N -1.303 107.534 108.800 0.062 0.000 2.408 99 G HA2 0.038 3.998 3.960 -0.001 0.000 0.215 99 G HA3 0.038 3.998 3.960 -0.001 0.000 0.215 99 G C 1.543 176.495 174.900 0.087 0.000 1.156 99 G CA 0.722 45.870 45.100 0.080 0.000 0.793 99 G HN 0.656 nan 8.290 nan 0.000 0.535 100 A N 0.633 123.501 122.820 0.080 0.000 1.877 100 A HA 0.034 4.353 4.320 -0.001 0.000 0.216 100 A C 2.141 179.764 177.584 0.066 0.000 1.186 100 A CA 1.525 53.601 52.037 0.065 0.000 0.620 100 A CB -0.641 18.389 19.000 0.049 0.000 0.822 100 A HN 0.376 nan 8.150 nan 0.000 0.443 101 F N 0.448 120.366 119.950 -0.053 0.000 2.065 101 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 101 F C 1.943 177.684 175.800 -0.098 0.000 1.112 101 F CA 2.141 60.083 58.000 -0.096 0.000 1.212 101 F CB -0.203 38.715 39.000 -0.136 0.000 0.975 101 F HN 0.157 nan 8.300 nan 0.000 0.476 102 L N -0.753 120.581 121.223 0.184 0.000 2.109 102 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 102 L C 2.314 179.185 176.870 0.002 0.000 1.086 102 L CA 0.557 55.473 54.840 0.126 0.000 0.760 102 L CB -0.754 41.410 42.059 0.175 0.000 0.910 102 L HN 0.265 nan 8.230 nan 0.000 0.437 103 L N -0.394 120.832 121.223 0.006 0.000 1.971 103 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 103 L C 2.547 179.374 176.870 -0.071 0.000 1.072 103 L CA 2.463 57.295 54.840 -0.014 0.000 0.758 103 L CB -1.002 41.065 42.059 0.014 0.000 0.889 103 L HN 0.178 nan 8.230 nan 0.000 0.433 104 T N -1.060 113.424 114.554 -0.118 0.000 2.915 104 T HA -0.067 4.283 4.350 -0.001 0.000 0.269 104 T C 1.558 176.071 174.700 -0.311 0.000 1.071 104 T CA 1.010 63.016 62.100 -0.156 0.000 1.132 104 T CB -0.349 68.435 68.868 -0.141 0.000 0.878 104 T HN 0.538 nan 8.240 nan 0.000 0.479 105 A N 0.393 122.925 122.820 -0.479 0.000 2.252 105 A HA 0.497 4.817 4.320 -0.001 0.000 0.207 105 A C 1.279 178.719 177.584 -0.240 0.000 1.194 105 A CA 0.356 51.972 52.037 -0.702 0.000 0.809 105 A CB -0.704 18.098 19.000 -0.330 0.000 0.814 105 A HN 0.553 nan 8.150 nan 0.000 0.482 106 G N -1.266 107.458 108.800 -0.126 0.000 2.621 106 G HA2 0.464 4.424 3.960 -0.001 0.000 0.271 106 G HA3 0.464 4.424 3.960 -0.001 0.000 0.271 106 G C 0.429 175.312 174.900 -0.028 0.000 1.236 106 G CA -0.067 44.997 45.100 -0.061 0.000 0.958 106 G HN 0.841 nan 8.290 nan 0.000 0.512 107 A N 0.246 123.039 122.820 -0.044 0.000 2.553 107 A HA 0.216 4.535 4.320 -0.001 0.000 0.258 107 A C 0.991 178.543 177.584 -0.054 0.000 1.069 107 A CA 0.200 52.210 52.037 -0.045 0.000 0.767 107 A CB -0.207 18.754 19.000 -0.066 0.000 0.997 107 A HN 0.684 nan 8.150 nan 0.000 0.512 108 K N 2.667 123.049 120.400 -0.029 0.000 2.466 108 K HA 0.213 4.532 4.320 -0.001 0.000 0.278 108 K C 1.186 177.739 176.600 -0.078 0.000 1.048 108 K CA 1.127 57.385 56.287 -0.048 0.000 1.088 108 K CB -0.299 32.178 32.500 -0.039 0.000 0.884 108 K HN 1.564 nan 8.250 nan 0.000 0.478 109 G N 4.112 112.841 108.800 -0.119 0.000 2.259 109 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 109 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 109 G C 0.094 174.859 174.900 -0.225 0.000 1.001 109 G CA 0.051 45.071 45.100 -0.133 0.000 0.627 109 G HN 0.632 nan 8.290 nan 0.000 0.501 110 K N 0.491 120.740 120.400 -0.252 0.000 3.084 110 K HA 0.328 4.648 4.320 -0.001 0.000 0.210 110 K C 0.114 176.434 176.600 -0.466 0.000 1.137 110 K CA -0.510 55.571 56.287 -0.344 0.000 1.010 110 K CB 1.048 33.545 32.500 -0.006 0.000 0.806 110 K HN 0.167 nan 8.250 nan 0.000 0.460 111 R N 1.162 121.321 120.500 -0.568 0.000 2.346 111 R HA 0.303 4.642 4.340 -0.001 0.000 0.309 111 R C -0.830 175.233 176.300 -0.395 0.000 1.119 111 R CA -0.377 55.520 56.100 -0.340 0.000 1.112 111 R CB 0.251 30.444 30.300 -0.178 0.000 1.132 111 R HN -0.002 nan 8.270 nan 0.000 0.538 112 F N 0.598 120.534 119.950 -0.022 0.000 2.403 112 F HA 0.420 4.946 4.527 -0.001 0.000 0.326 112 F C 0.731 176.526 175.800 -0.007 0.000 1.081 112 F CA -0.611 57.381 58.000 -0.013 0.000 1.041 112 F CB 1.058 40.045 39.000 -0.021 0.000 1.234 112 F HN 0.250 nan 8.300 nan 0.000 0.503 113 C N 1.803 121.232 119.300 0.215 0.000 2.779 113 C HA 0.695 5.155 4.460 -0.001 0.000 0.314 113 C C -0.253 174.812 174.990 0.126 0.000 1.231 113 C CA -1.045 58.055 59.018 0.137 0.000 1.652 113 C CB 1.649 29.445 27.740 0.094 0.000 2.198 113 C HN 0.580 nan 8.230 nan 0.000 0.483 114 L N 2.708 123.987 121.223 0.095 0.000 2.360 114 L HA 0.348 4.687 4.340 -0.001 0.000 0.271 114 L C -1.524 175.375 176.870 0.048 0.000 1.057 114 L CA -1.423 53.455 54.840 0.063 0.000 0.803 114 L CB 1.181 43.279 42.059 0.065 0.000 1.207 114 L HN 0.428 nan 8.230 nan 0.000 0.445 115 P HA -0.126 nan 4.420 nan 0.000 0.215 115 P C 0.308 177.623 177.300 0.026 0.000 1.153 115 P CA 1.355 64.468 63.100 0.022 0.000 0.853 115 P CB 0.171 31.871 31.700 -0.000 0.000 0.788 116 N N -0.810 117.903 118.700 0.022 0.000 2.376 116 N HA 0.078 4.818 4.740 -0.001 0.000 0.249 116 N C 0.160 175.688 175.510 0.030 0.000 1.140 116 N CA 0.145 53.208 53.050 0.021 0.000 0.870 116 N CB 0.118 38.612 38.487 0.012 0.000 1.124 116 N HN 0.239 nan 8.380 nan 0.000 0.505 117 S N 1.238 116.965 115.700 0.044 0.000 2.686 117 S HA 0.553 5.023 4.470 -0.001 0.000 0.270 117 S C 0.344 174.979 174.600 0.057 0.000 1.194 117 S CA -0.788 57.446 58.200 0.058 0.000 0.990 117 S CB 1.518 64.762 63.200 0.074 0.000 1.029 117 S HN 0.408 nan 8.310 nan 0.000 0.560 118 R N -0.469 120.076 120.500 0.075 0.000 2.518 118 R HA 0.577 4.917 4.340 -0.001 0.000 0.287 118 R C -1.978 174.402 176.300 0.132 0.000 1.135 118 R CA -0.745 55.412 56.100 0.096 0.000 0.967 118 R CB 0.578 30.925 30.300 0.078 0.000 1.212 118 R HN 0.439 nan 8.270 nan 0.000 0.422 119 V N 4.326 124.310 119.914 0.117 0.000 2.863 119 V HA 0.622 4.742 4.120 -0.001 0.000 0.307 119 V C 0.337 176.489 176.094 0.097 0.000 1.061 119 V CA -0.697 61.659 62.300 0.094 0.000 1.024 119 V CB 1.614 33.468 31.823 0.051 0.000 1.049 119 V HN 0.873 nan 8.190 nan 0.000 0.471 120 M N 4.817 124.433 119.600 0.025 0.000 2.490 120 M HA 0.586 5.066 4.480 -0.001 0.000 0.286 120 M C -2.271 173.978 176.300 -0.086 0.000 1.185 120 M CA -0.469 54.764 55.300 -0.111 0.000 0.912 120 M CB 2.245 34.684 32.600 -0.270 0.000 1.744 120 M HN 0.771 nan 8.290 nan 0.000 0.494 121 I N 0.878 121.377 120.570 -0.118 0.000 2.730 121 I HA 0.911 5.081 4.170 -0.001 0.000 0.298 121 I C -1.097 175.061 176.117 0.067 0.000 1.089 121 I CA -0.392 60.893 61.300 -0.025 0.000 1.041 121 I CB 2.327 40.302 38.000 -0.042 0.000 1.235 121 I HN 1.058 nan 8.210 nan 0.000 0.423 122 H N 2.302 121.312 119.070 -0.099 0.000 2.837 122 H HA 0.623 5.178 4.556 -0.001 0.000 0.256 122 H C -1.587 173.705 175.328 -0.061 0.000 1.467 122 H CA -0.777 55.221 56.048 -0.085 0.000 1.131 122 H CB 1.023 30.719 29.762 -0.109 0.000 1.788 122 H HN 0.799 nan 8.280 nan 0.000 0.568 139 C N 1.536 120.806 119.300 -0.049 0.000 2.462 139 C HA -0.069 4.391 4.460 -0.001 0.000 0.278 139 C C 2.793 177.780 174.990 -0.005 0.000 1.253 139 C CA 1.269 60.252 59.018 -0.058 0.000 1.713 139 C CB -0.894 26.818 27.740 -0.047 0.000 2.049 139 C HN 0.841 nan 8.230 nan 0.000 0.477 140 R N 0.507 121.017 120.500 0.017 0.000 2.189 140 R HA -0.199 4.141 4.340 -0.001 0.000 0.252 140 R C 1.838 178.158 176.300 0.033 0.000 1.134 140 R CA 2.232 58.346 56.100 0.024 0.000 0.954 140 R CB -0.467 29.850 30.300 0.029 0.000 0.890 140 R HN 0.635 nan 8.270 nan 0.000 0.443 141 E N 0.039 120.280 120.200 0.069 0.000 2.482 141 E HA -0.099 4.251 4.350 -0.001 0.000 0.196 141 E C 1.723 178.364 176.600 0.069 0.000 1.047 141 E CA 0.357 56.801 56.400 0.074 0.000 0.869 141 E CB -0.029 29.728 29.700 0.095 0.000 0.836 141 E HN 0.298 nan 8.360 nan 0.000 0.520 142 I N 0.761 121.360 120.570 0.049 0.000 2.353 142 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 142 I C 1.959 178.072 176.117 -0.006 0.000 1.119 142 I CA 0.946 62.251 61.300 0.008 0.000 1.417 142 I CB -0.125 37.857 38.000 -0.030 0.000 1.078 142 I HN -0.029 nan 8.210 nan 0.000 0.421 143 L N 0.063 121.285 121.223 -0.002 0.000 2.191 143 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 143 L C 2.508 179.377 176.870 -0.001 0.000 1.103 143 L CA 1.162 55.999 54.840 -0.005 0.000 0.769 143 L CB -0.797 41.261 42.059 -0.002 0.000 0.908 143 L HN 0.149 nan 8.230 nan 0.000 0.438 144 K N -0.062 120.341 120.400 0.005 0.000 1.985 144 K HA -0.150 4.170 4.320 -0.001 0.000 0.210 144 K C 2.092 178.689 176.600 -0.004 0.000 1.047 144 K CA 1.582 57.871 56.287 0.004 0.000 0.932 144 K CB -0.336 32.169 32.500 0.008 0.000 0.716 144 K HN 0.100 nan 8.250 nan 0.000 0.439 145 V N 1.816 121.723 119.914 -0.011 0.000 2.332 145 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 145 V C 2.371 178.438 176.094 -0.045 0.000 1.055 145 V CA 1.845 64.125 62.300 -0.033 0.000 1.038 145 V CB -0.471 31.326 31.823 -0.043 0.000 0.651 145 V HN 0.369 nan 8.190 nan 0.000 0.450 146 K N 0.413 120.791 120.400 -0.036 0.000 2.009 146 K HA -0.167 4.152 4.320 -0.001 0.000 0.210 146 K C 2.234 178.825 176.600 -0.014 0.000 1.049 146 K CA 1.823 58.089 56.287 -0.035 0.000 0.929 146 K CB -0.805 31.680 32.500 -0.026 0.000 0.714 146 K HN 0.465 nan 8.250 nan 0.000 0.440 147 G N 0.867 109.665 108.800 -0.004 0.000 2.469 147 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.219 147 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.219 147 G C 1.617 176.528 174.900 0.019 0.000 1.150 147 G CA 1.151 46.256 45.100 0.009 0.000 0.763 147 G HN 0.240 nan 8.290 nan 0.000 0.561 148 R N 0.000 120.508 120.500 0.014 0.000 2.075 148 R HA 0.103 4.443 4.340 -0.001 0.000 0.232 148 R C 2.686 179.019 176.300 0.055 0.000 1.126 148 R CA 1.099 57.218 56.100 0.031 0.000 0.963 148 R CB -0.528 29.786 30.300 0.023 0.000 0.858 148 R HN 0.297 nan 8.270 nan 0.000 0.435 149 M N 0.691 120.305 119.600 0.024 0.000 2.065 149 M HA -0.195 4.285 4.480 -0.001 0.000 0.259 149 M C 1.728 178.120 176.300 0.154 0.000 1.069 149 M CA 1.677 57.024 55.300 0.078 0.000 1.110 149 M CB -1.167 31.397 32.600 -0.060 0.000 1.328 149 M HN 0.180 nan 8.290 nan 0.000 0.405 150 N N 0.720 119.469 118.700 0.082 0.000 2.021 150 N HA -0.207 4.532 4.740 -0.001 0.000 0.198 150 N C 1.619 177.175 175.510 0.077 0.000 1.041 150 N CA 1.719 54.815 53.050 0.076 0.000 0.862 150 N CB -0.573 37.943 38.487 0.047 0.000 1.048 150 N HN 0.480 nan 8.380 nan 0.000 0.427 151 E N 0.840 121.079 120.200 0.065 0.000 2.033 151 E HA -0.168 4.181 4.350 -0.001 0.000 0.199 151 E C 2.277 178.922 176.600 0.074 0.000 1.011 151 E CA 0.948 57.382 56.400 0.057 0.000 0.815 151 E CB -0.316 29.414 29.700 0.050 0.000 0.755 151 E HN 0.283 nan 8.360 nan 0.000 0.451 152 L N 0.169 121.462 121.223 0.117 0.000 2.081 152 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 152 L C 2.667 179.597 176.870 0.099 0.000 1.080 152 L CA 1.064 55.993 54.840 0.149 0.000 0.754 152 L CB -0.231 41.954 42.059 0.209 0.000 0.893 152 L HN 0.266 nan 8.230 nan 0.000 0.433 153 M N -1.155 118.479 119.600 0.057 0.000 2.288 153 M HA -0.089 4.391 4.480 -0.001 0.000 0.266 153 M C 2.277 178.601 176.300 0.040 0.000 1.072 153 M CA 1.353 56.648 55.300 -0.007 0.000 1.132 153 M CB 0.041 32.667 32.600 0.043 0.000 1.386 153 M HN 0.259 nan 8.290 nan 0.000 0.432 154 A N 0.428 123.270 122.820 0.037 0.000 1.877 154 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 154 A C 1.941 179.509 177.584 -0.026 0.000 1.186 154 A CA 1.407 53.444 52.037 -0.000 0.000 0.620 154 A CB -1.010 17.991 19.000 0.002 0.000 0.822 154 A HN 0.528 nan 8.150 nan 0.000 0.443 155 L N -1.003 120.205 121.223 -0.026 0.000 2.129 155 L HA -0.227 4.113 4.340 -0.001 0.000 0.212 155 L C 2.152 178.914 176.870 -0.179 0.000 1.087 155 L CA 2.474 57.255 54.840 -0.100 0.000 0.757 155 L CB -0.509 41.485 42.059 -0.109 0.000 0.896 155 L HN 0.585 nan 8.230 nan 0.000 0.434 156 H N -2.444 116.587 119.070 -0.064 0.000 2.451 156 H HA 0.016 4.572 4.556 -0.001 0.000 0.294 156 H C 2.113 177.394 175.328 -0.079 0.000 1.028 156 H CA 1.292 57.294 56.048 -0.077 0.000 1.349 156 H CB 0.111 29.801 29.762 -0.121 0.000 1.444 156 H HN 0.456 nan 8.280 nan 0.000 0.538 157 T N -3.246 111.328 114.554 0.033 0.000 2.770 157 T HA 0.092 4.442 4.350 -0.001 0.000 0.263 157 T C 1.835 176.477 174.700 -0.097 0.000 1.039 157 T CA 0.886 62.965 62.100 -0.034 0.000 1.142 157 T CB -0.271 68.550 68.868 -0.077 0.000 0.868 157 T HN 0.476 nan 8.240 nan 0.000 0.435 158 G N 0.929 109.666 108.800 -0.105 0.000 2.141 158 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.164 158 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.164 158 G C -0.260 174.555 174.900 -0.141 0.000 1.009 158 G CA -0.257 44.775 45.100 -0.112 0.000 0.677 158 G HN 0.639 nan 8.290 nan 0.000 0.508 159 Q N 0.153 119.857 119.800 -0.160 0.000 2.333 159 Q HA 0.691 5.030 4.340 -0.001 0.000 0.266 159 Q C 0.584 176.528 176.000 -0.095 0.000 1.053 159 Q CA -0.070 55.624 55.803 -0.182 0.000 0.890 159 Q CB 1.630 30.181 28.738 -0.312 0.000 1.337 159 Q HN 0.753 nan 8.270 nan 0.000 0.474 160 S N -0.343 115.314 115.700 -0.072 0.000 2.565 160 S HA 0.149 4.619 4.470 -0.001 0.000 0.276 160 S C 1.063 175.657 174.600 -0.010 0.000 1.326 160 S CA -0.610 57.570 58.200 -0.033 0.000 1.045 160 S CB 0.506 63.693 63.200 -0.022 0.000 0.918 160 S HN 0.742 nan 8.310 nan 0.000 0.505 161 L N 0.753 121.975 121.223 -0.001 0.000 2.261 161 L HA -0.109 4.231 4.340 -0.001 0.000 0.216 161 L C 2.387 179.269 176.870 0.021 0.000 1.114 161 L CA 1.968 56.816 54.840 0.014 0.000 0.777 161 L CB -0.357 41.709 42.059 0.012 0.000 0.910 161 L HN 0.957 nan 8.230 nan 0.000 0.440 162 E N -0.188 120.021 120.200 0.015 0.000 2.046 162 E HA -0.299 4.051 4.350 -0.001 0.000 0.190 162 E C 2.173 178.793 176.600 0.033 0.000 0.982 162 E CA 1.433 57.845 56.400 0.020 0.000 0.800 162 E CB -0.114 29.593 29.700 0.013 0.000 0.756 162 E HN 0.542 nan 8.360 nan 0.000 0.449 163 Q N -0.033 119.789 119.800 0.036 0.000 2.119 163 Q HA -0.088 4.252 4.340 -0.001 0.000 0.201 163 Q C 1.884 177.953 176.000 0.114 0.000 0.972 163 Q CA 1.482 57.327 55.803 0.069 0.000 0.847 163 Q CB -0.194 28.576 28.738 0.053 0.000 0.903 163 Q HN 0.348 nan 8.270 nan 0.000 0.433 164 I N 0.726 121.357 120.570 0.102 0.000 2.179 164 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 164 I C 1.995 178.160 176.117 0.080 0.000 1.088 164 I CA 1.612 62.985 61.300 0.122 0.000 1.357 164 I CB -1.219 36.838 38.000 0.096 0.000 1.051 164 I HN 0.380 nan 8.210 nan 0.000 0.409 165 E N 0.159 120.392 120.200 0.055 0.000 2.204 165 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 165 E C 2.354 178.975 176.600 0.035 0.000 0.990 165 E CA 0.845 57.268 56.400 0.038 0.000 0.821 165 E CB 0.008 29.725 29.700 0.028 0.000 0.750 165 E HN 0.432 nan 8.360 nan 0.000 0.477 166 R N 0.418 120.944 120.500 0.043 0.000 2.062 166 R HA -0.075 4.265 4.340 -0.001 0.000 0.226 166 R C 1.481 177.802 176.300 0.034 0.000 1.125 166 R CA 1.285 57.407 56.100 0.037 0.000 0.966 166 R CB 0.024 30.349 30.300 0.042 0.000 0.861 166 R HN 0.076 nan 8.270 nan 0.000 0.433 167 D N -0.652 119.778 120.400 0.050 0.000 2.317 167 D HA -0.071 4.568 4.640 -0.001 0.000 0.211 167 D C 1.626 177.923 176.300 -0.005 0.000 0.966 167 D CA 1.229 55.241 54.000 0.020 0.000 0.876 167 D CB 0.106 40.924 40.800 0.030 0.000 0.927 167 D HN 0.336 nan 8.370 nan 0.000 0.519 168 T N -2.639 111.926 114.554 0.019 0.000 3.037 168 T HA 0.078 4.428 4.350 -0.001 0.000 0.251 168 T C 1.593 176.307 174.700 0.024 0.000 1.079 168 T CA 0.051 62.163 62.100 0.019 0.000 1.067 168 T CB 0.306 69.190 68.868 0.027 0.000 0.948 168 T HN -0.114 nan 8.240 nan 0.000 0.496 169 E N 1.835 122.046 120.200 0.017 0.000 2.077 169 E HA 0.010 4.359 4.350 -0.001 0.000 0.193 169 E C 0.658 177.262 176.600 0.006 0.000 0.989 169 E CA 0.893 57.302 56.400 0.014 0.000 0.800 169 E CB 0.103 29.810 29.700 0.011 0.000 0.746 169 E HN 0.608 nan 8.360 nan 0.000 0.452 170 R N 1.322 121.818 120.500 -0.006 0.000 2.532 170 R HA 0.211 4.550 4.340 -0.001 0.000 0.295 170 R C -0.740 175.524 176.300 -0.060 0.000 0.968 170 R CA -0.606 55.478 56.100 -0.028 0.000 0.916 170 R CB 0.904 31.192 30.300 -0.020 0.000 1.124 170 R HN -0.159 nan 8.270 nan 0.000 0.463 171 D N 2.499 122.831 120.400 -0.113 0.000 2.455 171 D HA 0.018 4.657 4.640 -0.001 0.000 0.234 171 D C -0.125 176.017 176.300 -0.264 0.000 1.224 171 D CA 0.085 53.950 54.000 -0.224 0.000 0.999 171 D CB 0.342 40.914 40.800 -0.379 0.000 1.072 171 D HN 0.158 nan 8.370 nan 0.000 0.514 172 R N 2.341 122.715 120.500 -0.209 0.000 2.248 172 R HA 0.172 4.512 4.340 -0.001 0.000 0.328 172 R C -0.623 175.550 176.300 -0.212 0.000 1.067 172 R CA -0.414 55.589 56.100 -0.162 0.000 0.924 172 R CB 0.094 30.308 30.300 -0.144 0.000 1.013 172 R HN 0.031 nan 8.270 nan 0.000 0.454 173 F N 4.793 124.707 119.950 -0.061 0.000 2.396 173 F HA 0.316 4.843 4.527 -0.001 0.000 0.343 173 F C 0.178 175.944 175.800 -0.058 0.000 1.104 173 F CA -0.260 57.709 58.000 -0.051 0.000 1.161 173 F CB 0.989 39.968 39.000 -0.036 0.000 1.146 173 F HN 0.297 nan 8.300 nan 0.000 0.522 174 L N 3.452 124.785 121.223 0.184 0.000 2.381 174 L HA 0.384 4.724 4.340 -0.001 0.000 0.274 174 L C -0.059 176.862 176.870 0.085 0.000 0.988 174 L CA -0.753 54.131 54.840 0.073 0.000 0.824 174 L CB 2.016 44.066 42.059 -0.015 0.000 1.263 174 L HN 0.698 nan 8.230 nan 0.000 0.410 175 S N 1.976 117.711 115.700 0.059 0.000 2.624 175 S HA 0.368 4.838 4.470 -0.001 0.000 0.263 175 S C 1.233 175.862 174.600 0.049 0.000 1.287 175 S CA 0.047 58.275 58.200 0.046 0.000 0.990 175 S CB 1.643 64.862 63.200 0.031 0.000 0.950 175 S HN 0.712 nan 8.310 nan 0.000 0.561 176 A N 2.004 124.851 122.820 0.046 0.000 1.873 176 A HA -0.009 4.311 4.320 -0.001 0.000 0.218 176 A C 0.084 177.698 177.584 0.051 0.000 1.193 176 A CA 1.746 53.814 52.037 0.051 0.000 0.629 176 A CB -2.223 16.805 19.000 0.048 0.000 0.826 176 A HN 0.818 nan 8.150 nan 0.000 0.447 177 P HA -0.164 nan 4.420 nan 0.000 0.215 177 P C 1.035 178.367 177.300 0.053 0.000 1.157 177 P CA 1.554 64.682 63.100 0.046 0.000 0.863 177 P CB -0.293 31.430 31.700 0.040 0.000 0.787 178 E N 0.008 120.240 120.200 0.053 0.000 2.171 178 E HA -0.180 4.169 4.350 -0.001 0.000 0.197 178 E C 2.170 178.822 176.600 0.085 0.000 0.997 178 E CA 1.345 57.783 56.400 0.064 0.000 0.810 178 E CB -0.508 29.221 29.700 0.048 0.000 0.738 178 E HN 0.225 nan 8.360 nan 0.000 0.467 179 A N 0.672 123.535 122.820 0.072 0.000 1.930 179 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 179 A C 2.452 180.098 177.584 0.104 0.000 1.175 179 A CA 0.981 53.071 52.037 0.087 0.000 0.627 179 A CB -0.387 18.651 19.000 0.064 0.000 0.815 179 A HN 0.123 nan 8.150 nan 0.000 0.443 180 V N -0.120 119.837 119.914 0.073 0.000 2.427 180 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 180 V C 2.422 178.551 176.094 0.058 0.000 1.051 180 V CA 2.150 64.481 62.300 0.052 0.000 1.048 180 V CB -0.650 31.195 31.823 0.037 0.000 0.666 180 V HN 0.740 nan 8.190 nan 0.000 0.456 181 E N -0.596 119.650 120.200 0.078 0.000 2.110 181 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 181 E C 1.974 178.636 176.600 0.104 0.000 0.988 181 E CA 1.339 57.786 56.400 0.078 0.000 0.804 181 E CB -0.140 29.612 29.700 0.086 0.000 0.745 181 E HN 0.713 nan 8.360 nan 0.000 0.458 182 Y N -0.307 119.996 120.300 0.006 0.000 2.529 182 Y HA 0.128 4.678 4.550 -0.001 0.000 0.290 182 Y C 1.230 177.128 175.900 -0.003 0.000 1.177 182 Y CA 0.964 59.067 58.100 0.004 0.000 1.305 182 Y CB 0.390 38.856 38.460 0.010 0.000 1.047 182 Y HN 0.197 nan 8.280 nan 0.000 0.522 183 G N 0.268 109.091 108.800 0.039 0.000 2.155 183 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.257 183 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.257 183 G C 1.049 175.973 174.900 0.040 0.000 0.983 183 G CA 0.530 45.623 45.100 -0.011 0.000 0.676 183 G HN 0.429 nan 8.290 nan 0.000 0.528 184 L N -0.120 121.186 121.223 0.139 0.000 2.156 184 L HA 0.290 4.629 4.340 -0.001 0.000 0.208 184 L C 1.382 178.278 176.870 0.044 0.000 1.095 184 L CA 2.533 57.451 54.840 0.130 0.000 0.770 184 L CB -0.410 41.760 42.059 0.184 0.000 0.914 184 L HN 0.669 nan 8.230 nan 0.000 0.439 185 V N -4.976 114.956 119.914 0.030 0.000 3.130 185 V HA 0.482 4.602 4.120 -0.001 0.000 0.310 185 V C 0.294 176.360 176.094 -0.047 0.000 1.158 185 V CA -0.899 61.389 62.300 -0.020 0.000 1.029 185 V CB 1.718 33.540 31.823 -0.001 0.000 1.057 185 V HN -0.113 nan 8.190 nan 0.000 0.436 186 D N 1.361 121.686 120.400 -0.124 0.000 2.232 186 D HA 0.194 4.833 4.640 -0.001 0.000 0.220 186 D C 0.880 177.117 176.300 -0.104 0.000 0.982 186 D CA 1.784 55.697 54.000 -0.145 0.000 0.892 186 D CB 0.066 40.714 40.800 -0.254 0.000 1.040 186 D HN 0.915 nan 8.370 nan 0.000 0.463 187 S N -0.515 115.108 115.700 -0.128 0.000 2.564 187 S HA 0.571 5.040 4.470 -0.001 0.000 0.274 187 S C -0.542 174.131 174.600 0.121 0.000 1.124 187 S CA -0.944 57.260 58.200 0.006 0.000 0.869 187 S CB 1.682 64.904 63.200 0.037 0.000 1.105 187 S HN 0.062 nan 8.310 nan 0.000 0.472 188 I N 2.260 122.905 120.570 0.126 0.000 2.322 188 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 188 I C -0.329 175.882 176.117 0.157 0.000 1.060 188 I CA -0.556 60.827 61.300 0.138 0.000 1.309 188 I CB 0.475 38.525 38.000 0.083 0.000 1.415 188 I HN 0.505 nan 8.210 nan 0.000 0.492 189 L N 7.103 128.433 121.223 0.178 0.000 2.500 189 L HA 0.060 4.400 4.340 -0.001 0.000 0.272 189 L C 1.075 177.946 176.870 0.002 0.000 1.149 189 L CA 0.439 55.316 54.840 0.062 0.000 0.897 189 L CB 0.683 42.707 42.059 -0.058 0.000 1.178 189 L HN 0.730 nan 8.230 nan 0.000 0.473 190 T N 1.432 115.975 114.554 -0.019 0.000 3.111 190 T HA 0.200 4.550 4.350 -0.001 0.000 0.236 190 T C 0.338 174.833 174.700 -0.342 0.000 0.984 190 T CA 0.271 62.295 62.100 -0.128 0.000 1.195 190 T CB 0.235 69.091 68.868 -0.019 0.000 0.929 190 T HN 0.449 nan 8.240 nan 0.000 0.431 191 H N 0.544 119.620 119.070 0.009 0.000 2.894 191 H HA 0.522 5.077 4.556 -0.001 0.000 0.368 191 H C -0.736 174.583 175.328 -0.014 0.000 1.181 191 H CA -0.719 55.329 56.048 -0.001 0.000 1.146 191 H CB 2.066 31.830 29.762 0.004 0.000 1.839 191 H HN 0.008 nan 8.280 nan 0.000 0.557 192 R N 2.137 122.707 120.500 0.116 0.000 2.215 192 R HA 0.249 4.589 4.340 -0.001 0.000 0.337 192 R C -0.658 175.665 176.300 0.038 0.000 1.010 192 R CA -0.225 55.898 56.100 0.038 0.000 0.871 192 R CB 0.211 30.514 30.300 0.006 0.000 1.134 192 R HN 0.648 nan 8.270 nan 0.000 0.477 193 N N 0.000 118.716 118.700 0.027 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 193 N CA 0.000 53.060 53.050 0.017 0.000 0.885 193 N CB 0.000 38.499 38.487 0.021 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667