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 2nxi_1_A DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGMNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LXXXXXGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DASTQLPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.685 176.600 0.142 0.000 0.988 3 K CA 0.000 56.355 56.287 0.114 0.000 0.838 3 K CB 0.000 32.549 32.500 0.082 0.000 1.064 4 F N 4.028 123.977 119.950 -0.001 0.000 2.602 4 F HA 0.180 4.707 4.527 -0.001 0.000 0.367 4 F C -0.406 175.347 175.800 -0.078 0.000 1.126 4 F CA 0.136 58.123 58.000 -0.023 0.000 1.321 4 F CB 0.444 39.419 39.000 -0.042 0.000 1.094 4 F HN 0.453 nan 8.300 nan 0.000 0.594 5 L N 6.642 127.444 121.223 -0.701 0.000 2.296 5 L HA 0.551 4.891 4.340 -0.001 0.000 0.286 5 L C -1.316 175.158 176.870 -0.660 0.000 1.023 5 L CA -0.475 54.044 54.840 -0.535 0.000 0.812 5 L CB 1.293 43.133 42.059 -0.365 0.000 1.223 5 L HN 0.334 nan 8.230 nan 0.000 0.421 6 V N 6.819 126.436 119.914 -0.496 0.000 2.326 6 V HA 0.408 4.528 4.120 -0.001 0.000 0.281 6 V C -0.088 175.869 176.094 -0.229 0.000 1.015 6 V CA -0.579 61.486 62.300 -0.392 0.000 0.823 6 V CB 1.354 32.848 31.823 -0.549 0.000 1.009 6 V HN 0.513 nan 8.190 nan 0.000 0.436 7 I N 4.593 125.043 120.570 -0.200 0.000 2.325 7 I HA 0.744 4.914 4.170 -0.001 0.000 0.291 7 I C 0.424 176.339 176.117 -0.338 0.000 1.019 7 I CA 0.140 61.306 61.300 -0.223 0.000 1.302 7 I CB 1.068 38.947 38.000 -0.201 0.000 1.401 7 I HN 0.688 nan 8.210 nan 0.000 0.485 8 A N 4.368 127.017 122.820 -0.286 0.000 2.572 8 A HA 0.983 5.303 4.320 -0.001 0.000 0.295 8 A C -0.227 177.046 177.584 -0.518 0.000 1.072 8 A CA -0.052 51.779 52.037 -0.342 0.000 0.691 8 A CB 2.222 21.160 19.000 -0.103 0.000 1.291 8 A HN 0.962 nan 8.150 nan 0.000 0.404 9 G N -0.241 108.222 108.800 -0.561 0.000 2.327 9 G HA2 0.591 4.551 3.960 -0.001 0.000 0.291 9 G HA3 0.591 4.551 3.960 -0.001 0.000 0.291 9 G C -0.790 173.855 174.900 -0.425 0.000 1.290 9 G CA -0.215 44.399 45.100 -0.809 0.000 0.857 9 G HN 1.689 nan 8.290 nan 0.000 0.520 10 M N 0.218 119.636 119.600 -0.303 0.000 2.363 10 M HA 0.544 5.023 4.480 -0.001 0.000 0.343 10 M C 0.972 177.249 176.300 -0.039 0.000 1.165 10 M CA -0.700 54.544 55.300 -0.093 0.000 1.046 10 M CB 1.633 34.234 32.600 0.001 0.000 1.648 10 M HN 0.542 nan 8.290 nan 0.000 0.452 11 N N 2.509 121.220 118.700 0.019 0.000 2.103 11 N HA -0.184 4.556 4.740 -0.001 0.000 0.200 11 N C 0.010 175.583 175.510 0.105 0.000 1.016 11 N CA 2.552 55.648 53.050 0.075 0.000 0.890 11 N CB 0.103 38.645 38.487 0.092 0.000 1.075 11 N HN 0.883 nan 8.380 nan 0.000 0.506 12 A N -1.059 121.852 122.820 0.150 0.000 2.384 12 A HA 0.598 4.917 4.320 -0.001 0.000 0.312 12 A C -0.459 177.279 177.584 0.255 0.000 1.113 12 A CA -0.668 51.499 52.037 0.218 0.000 0.779 12 A CB 1.008 20.215 19.000 0.345 0.000 1.307 12 A HN 0.252 nan 8.150 nan 0.000 0.436 13 I N 2.189 122.949 120.570 0.315 0.000 2.268 13 I HA 0.026 4.195 4.170 -0.001 0.000 0.298 13 I C 1.037 177.422 176.117 0.448 0.000 1.185 13 I CA 0.239 61.759 61.300 0.366 0.000 1.548 13 I CB -0.271 37.978 38.000 0.416 0.000 1.492 13 I HN 0.842 nan 8.210 nan 0.000 0.711 14 E N 2.443 122.822 120.200 0.298 0.000 2.160 14 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 14 E C 0.621 177.438 176.600 0.361 0.000 0.991 14 E CA 0.991 57.483 56.400 0.155 0.000 0.810 14 E CB 0.092 29.790 29.700 -0.004 0.000 0.742 14 E HN 0.705 nan 8.360 nan 0.000 0.466 15 S N -1.692 114.227 115.700 0.365 0.000 2.614 15 S HA 0.041 4.511 4.470 -0.001 0.000 0.280 15 S C 0.152 174.930 174.600 0.297 0.000 1.111 15 S CA -0.670 57.742 58.200 0.352 0.000 0.847 15 S CB 1.368 64.680 63.200 0.186 0.000 1.079 15 S HN 0.116 nan 8.310 nan 0.000 0.452 16 E N 0.892 121.266 120.200 0.290 0.000 2.153 16 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 16 E C 1.473 178.126 176.600 0.088 0.000 0.988 16 E CA 1.554 58.029 56.400 0.125 0.000 0.811 16 E CB -0.123 29.587 29.700 0.017 0.000 0.746 16 E HN 0.726 nan 8.360 nan 0.000 0.466 17 E N -0.106 120.148 120.200 0.090 0.000 2.046 17 E HA -0.176 4.173 4.350 -0.001 0.000 0.190 17 E C 2.085 178.717 176.600 0.054 0.000 0.982 17 E CA 0.637 57.073 56.400 0.059 0.000 0.800 17 E CB -0.007 29.722 29.700 0.048 0.000 0.756 17 E HN 0.246 nan 8.360 nan 0.000 0.449 18 L N 0.955 122.211 121.223 0.055 0.000 2.131 18 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 18 L C 2.211 179.105 176.870 0.039 0.000 1.092 18 L CA 1.132 55.978 54.840 0.010 0.000 0.759 18 L CB -0.569 41.485 42.059 -0.009 0.000 0.903 18 L HN 0.246 nan 8.230 nan 0.000 0.435 19 L N -1.337 119.951 121.223 0.108 0.000 2.072 19 L HA -0.137 4.203 4.340 -0.001 0.000 0.205 19 L C 2.278 179.227 176.870 0.132 0.000 1.079 19 L CA 1.583 56.533 54.840 0.184 0.000 0.752 19 L CB -0.411 41.772 42.059 0.206 0.000 0.906 19 L HN 0.195 nan 8.230 nan 0.000 0.436 20 L N -0.747 120.533 121.223 0.095 0.000 2.141 20 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 20 L C 2.532 179.476 176.870 0.125 0.000 1.094 20 L CA 1.245 56.179 54.840 0.157 0.000 0.763 20 L CB -0.550 41.588 42.059 0.131 0.000 0.908 20 L HN 0.273 nan 8.230 nan 0.000 0.437 21 K N 0.080 120.514 120.400 0.057 0.000 2.057 21 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 21 K C 1.985 178.559 176.600 -0.042 0.000 1.050 21 K CA 1.175 57.465 56.287 0.004 0.000 0.935 21 K CB 0.101 32.594 32.500 -0.011 0.000 0.715 21 K HN 0.069 nan 8.250 nan 0.000 0.439 22 V N 0.469 120.387 119.914 0.006 0.000 2.379 22 V HA -0.121 3.999 4.120 -0.001 0.000 0.245 22 V C 2.353 178.469 176.094 0.035 0.000 1.044 22 V CA 2.022 64.346 62.300 0.039 0.000 1.036 22 V CB -0.676 31.224 31.823 0.129 0.000 0.664 22 V HN 0.586 nan 8.190 nan 0.000 0.453 23 G N -0.251 108.537 108.800 -0.020 0.000 2.432 23 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.219 23 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.219 23 G C 1.476 175.761 174.900 -1.026 0.000 1.135 23 G CA 1.049 45.897 45.100 -0.419 0.000 0.767 23 G HN 0.544 nan 8.290 nan 0.000 0.550 24 E N 0.675 120.321 120.200 -0.924 0.000 2.077 24 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 24 E C 2.283 178.584 176.600 -0.498 0.000 0.989 24 E CA 1.571 57.450 56.400 -0.869 0.000 0.800 24 E CB -0.248 29.294 29.700 -0.262 0.000 0.746 24 E HN 0.405 nan 8.360 nan 0.000 0.452 25 E N -0.072 119.942 120.200 -0.311 0.000 2.072 25 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 25 E C 1.830 178.279 176.600 -0.252 0.000 0.985 25 E CA 1.159 57.433 56.400 -0.210 0.000 0.801 25 E CB -0.289 29.334 29.700 -0.127 0.000 0.750 25 E HN 0.317 nan 8.360 nan 0.000 0.452 26 I N 0.980 121.395 120.570 -0.258 0.000 2.286 26 I HA -0.189 3.981 4.170 -0.001 0.000 0.248 26 I C 2.176 178.044 176.117 -0.414 0.000 1.115 26 I CA 1.139 62.264 61.300 -0.291 0.000 1.392 26 I CB -1.211 36.761 38.000 -0.047 0.000 1.065 26 I HN 0.145 nan 8.210 nan 0.000 0.418 27 K N 1.505 121.659 120.400 -0.409 0.000 2.026 27 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 27 K C 2.314 178.766 176.600 -0.247 0.000 1.048 27 K CA 1.455 57.555 56.287 -0.312 0.000 0.929 27 K CB -0.378 31.900 32.500 -0.369 0.000 0.713 27 K HN 0.119 nan 8.250 nan 0.000 0.439 28 R N 0.121 120.475 120.500 -0.243 0.000 2.083 28 R HA -0.113 4.226 4.340 -0.001 0.000 0.237 28 R C 2.267 178.455 176.300 -0.185 0.000 1.137 28 R CA 1.895 57.892 56.100 -0.172 0.000 0.951 28 R CB -0.431 29.783 30.300 -0.143 0.000 0.851 28 R HN 0.246 nan 8.270 nan 0.000 0.434 29 L N 0.610 121.674 121.223 -0.266 0.000 2.083 29 L HA -0.174 4.166 4.340 -0.001 0.000 0.209 29 L C 2.652 179.342 176.870 -0.300 0.000 1.083 29 L CA 1.645 56.340 54.840 -0.242 0.000 0.752 29 L CB -0.512 41.286 42.059 -0.435 0.000 0.899 29 L HN 0.377 nan 8.230 nan 0.000 0.433 30 S N -1.135 114.223 115.700 -0.571 0.000 2.423 30 S HA -0.136 4.333 4.470 -0.001 0.000 0.231 30 S C 1.773 176.419 174.600 0.075 0.000 1.014 30 S CA 0.772 58.905 58.200 -0.112 0.000 0.965 30 S CB -0.187 62.983 63.200 -0.050 0.000 0.785 30 S HN 0.378 nan 8.310 nan 0.000 0.495 31 E N 1.717 121.897 120.200 -0.033 0.000 2.076 31 E HA 0.023 4.373 4.350 -0.001 0.000 0.190 31 E C 2.005 178.572 176.600 -0.054 0.000 0.979 31 E CA 0.860 57.247 56.400 -0.022 0.000 0.807 31 E CB -0.330 29.341 29.700 -0.050 0.000 0.761 31 E HN 0.683 nan 8.360 nan 0.000 0.454 32 K N -0.258 120.059 120.400 -0.140 0.000 2.155 32 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 32 K C -0.006 176.320 176.600 -0.457 0.000 1.052 32 K CA 0.631 56.713 56.287 -0.342 0.000 0.948 32 K CB 0.112 32.296 32.500 -0.527 0.000 0.728 32 K HN -0.065 nan 8.250 nan 0.000 0.448 33 F N 1.390 121.429 119.950 0.148 0.000 2.366 33 F HA 0.303 4.830 4.527 -0.001 0.000 0.328 33 F C 0.454 176.391 175.800 0.228 0.000 1.180 33 F CA -0.628 57.498 58.000 0.211 0.000 1.232 33 F CB 1.180 40.380 39.000 0.335 0.000 1.513 33 F HN -0.193 nan 8.300 nan 0.000 0.540 34 K N 0.544 121.086 120.400 0.237 0.000 2.442 34 K HA -0.113 4.206 4.320 -0.001 0.000 0.198 34 K C 1.781 178.487 176.600 0.177 0.000 1.042 34 K CA 0.879 57.279 56.287 0.187 0.000 0.958 34 K CB 0.138 32.701 32.500 0.104 0.000 0.766 34 K HN 0.442 nan 8.250 nan 0.000 0.474 35 E N 0.446 120.762 120.200 0.194 0.000 2.442 35 E HA -0.013 4.337 4.350 -0.001 0.000 0.195 35 E C 0.199 176.882 176.600 0.138 0.000 1.030 35 E CA 0.249 56.737 56.400 0.147 0.000 0.869 35 E CB 0.147 29.927 29.700 0.132 0.000 0.857 35 E HN -0.077 nan 8.360 nan 0.000 0.505 36 V N 1.756 121.763 119.914 0.155 0.000 2.532 36 V HA 0.196 4.315 4.120 -0.001 0.000 0.295 36 V C -0.033 176.040 176.094 -0.036 0.000 1.041 36 V CA -0.721 61.582 62.300 0.005 0.000 0.926 36 V CB 1.671 33.370 31.823 -0.207 0.000 0.992 36 V HN 0.150 nan 8.190 nan 0.000 0.457 37 E N 3.376 123.506 120.200 -0.117 0.000 2.055 37 E HA 0.370 4.720 4.350 -0.001 0.000 0.274 37 E C -1.417 175.092 176.600 -0.152 0.000 0.949 37 E CA -0.458 55.917 56.400 -0.040 0.000 0.775 37 E CB 0.580 30.276 29.700 -0.006 0.000 1.097 37 E HN 0.506 nan 8.360 nan 0.000 0.404 38 F N 3.030 123.005 119.950 0.041 0.000 2.396 38 F HA 0.302 4.828 4.527 -0.001 0.000 0.343 38 F C 0.037 175.851 175.800 0.023 0.000 1.104 38 F CA -0.517 57.497 58.000 0.023 0.000 1.161 38 F CB 1.418 40.449 39.000 0.050 0.000 1.146 38 F HN 0.136 nan 8.300 nan 0.000 0.522 39 V N 4.797 124.810 119.914 0.165 0.000 2.482 39 V HA 0.211 4.330 4.120 -0.001 0.000 0.295 39 V C -0.642 175.525 176.094 0.122 0.000 1.026 39 V CA -1.041 61.328 62.300 0.115 0.000 0.856 39 V CB 1.494 33.321 31.823 0.006 0.000 1.001 39 V HN 0.545 nan 8.190 nan 0.000 0.424 40 F N 5.545 125.512 119.950 0.028 0.000 2.484 40 F HA 0.584 5.111 4.527 -0.001 0.000 0.360 40 F C 0.201 175.989 175.800 -0.020 0.000 1.101 40 F CA 0.105 58.105 58.000 -0.001 0.000 1.251 40 F CB 0.748 39.759 39.000 0.019 0.000 1.132 40 F HN 0.534 nan 8.300 nan 0.000 0.570 41 K N 4.007 124.025 120.400 -0.636 0.000 2.422 41 K HA 0.712 5.032 4.320 -0.001 0.000 0.251 41 K C -1.679 174.644 176.600 -0.461 0.000 0.933 41 K CA -0.543 55.512 56.287 -0.386 0.000 0.798 41 K CB 2.076 34.366 32.500 -0.350 0.000 1.238 41 K HN 0.553 nan 8.250 nan 0.000 0.428 42 S N 1.672 117.307 115.700 -0.108 0.000 2.556 42 S HA 0.465 4.935 4.470 -0.001 0.000 0.280 42 S C -1.591 173.073 174.600 0.106 0.000 1.141 42 S CA -0.735 57.467 58.200 0.004 0.000 0.883 42 S CB 1.035 64.303 63.200 0.113 0.000 1.103 42 S HN 0.582 nan 8.310 nan 0.000 0.453 43 S N 2.970 118.725 115.700 0.090 0.000 2.499 43 S HA 0.390 4.859 4.470 -0.001 0.000 0.279 43 S C 0.695 175.338 174.600 0.073 0.000 1.219 43 S CA -0.573 57.639 58.200 0.020 0.000 1.062 43 S CB 0.317 63.499 63.200 -0.030 0.000 0.978 43 S HN 0.668 nan 8.310 nan 0.000 0.489 44 F N 0.458 120.497 119.950 0.149 0.000 2.789 44 F HA 0.475 5.002 4.527 -0.001 0.000 0.300 44 F C 0.350 176.188 175.800 0.064 0.000 1.132 44 F CA -0.415 57.672 58.000 0.146 0.000 1.404 44 F CB 0.036 39.126 39.000 0.150 0.000 1.114 44 F HN 0.419 nan 8.300 nan 0.000 0.584 45 D N 0.409 120.532 120.400 -0.461 0.000 2.931 45 D HA 0.222 4.862 4.640 -0.001 0.000 0.215 45 D C -1.519 174.523 176.300 -0.430 0.000 1.297 45 D CA -0.593 53.159 54.000 -0.412 0.000 0.892 45 D CB 1.274 41.812 40.800 -0.436 0.000 1.642 45 D HN -0.171 nan 8.370 nan 0.000 0.560 46 K N 2.814 123.025 120.400 -0.316 0.000 2.244 46 K HA 0.555 4.875 4.320 -0.001 0.000 0.263 46 K C 0.297 176.730 176.600 -0.278 0.000 1.103 46 K CA -0.404 55.752 56.287 -0.218 0.000 0.966 46 K CB 1.018 33.460 32.500 -0.096 0.000 1.429 46 K HN 0.433 nan 8.250 nan 0.000 0.434 47 A N 2.802 125.369 122.820 -0.422 0.000 2.251 47 A HA -0.063 4.257 4.320 -0.001 0.000 0.209 47 A C 0.826 178.342 177.584 -0.113 0.000 1.187 47 A CA 0.284 52.112 52.037 -0.349 0.000 0.823 47 A CB -0.312 18.312 19.000 -0.626 0.000 0.846 47 A HN 0.654 nan 8.150 nan 0.000 0.486 48 N N -0.442 118.236 118.700 -0.036 0.000 2.365 48 N HA 0.052 4.791 4.740 -0.001 0.000 0.257 48 N C -0.491 175.078 175.510 0.098 0.000 1.287 48 N CA -0.426 52.680 53.050 0.094 0.000 0.882 48 N CB -0.058 38.572 38.487 0.238 0.000 1.250 48 N HN 0.205 nan 8.380 nan 0.000 0.507 49 R N 0.427 120.945 120.500 0.030 0.000 2.623 49 R HA 0.140 4.480 4.340 -0.001 0.000 0.271 49 R C 0.719 177.044 176.300 0.042 0.000 1.043 49 R CA -0.019 56.105 56.100 0.040 0.000 1.083 49 R CB 0.543 30.850 30.300 0.012 0.000 0.974 49 R HN 0.128 nan 8.270 nan 0.000 0.436 50 S N 0.934 116.667 115.700 0.056 0.000 2.383 50 S HA -0.123 4.347 4.470 -0.001 0.000 0.229 50 S C 1.103 175.707 174.600 0.006 0.000 1.030 50 S CA 1.149 59.373 58.200 0.039 0.000 1.002 50 S CB 0.027 63.257 63.200 0.049 0.000 0.829 50 S HN 0.648 nan 8.310 nan 0.000 0.467 51 S N -0.247 115.457 115.700 0.006 0.000 2.549 51 S HA 0.438 4.908 4.470 -0.001 0.000 0.297 51 S C 0.590 175.144 174.600 -0.076 0.000 1.115 51 S CA -0.743 57.440 58.200 -0.028 0.000 1.059 51 S CB 1.095 64.312 63.200 0.029 0.000 1.046 51 S HN 0.163 nan 8.310 nan 0.000 0.506 52 I N 3.480 123.930 120.570 -0.199 0.000 2.830 52 I HA 0.037 4.207 4.170 -0.001 0.000 0.263 52 I C 1.215 177.203 176.117 -0.216 0.000 1.230 52 I CA 1.449 62.608 61.300 -0.235 0.000 1.480 52 I CB -0.174 37.630 38.000 -0.327 0.000 1.095 52 I HN 0.728 nan 8.210 nan 0.000 0.455 53 H N -0.737 118.341 119.070 0.014 0.000 2.539 53 H HA 0.360 4.916 4.556 -0.001 0.000 0.269 53 H C 0.946 176.298 175.328 0.039 0.000 0.980 53 H CA -0.019 56.043 56.048 0.023 0.000 1.152 53 H CB -0.122 29.654 29.762 0.024 0.000 1.407 53 H HN 0.223 nan 8.280 nan 0.000 0.564 54 S N 0.540 116.309 115.700 0.115 0.000 2.652 54 S HA 0.151 4.621 4.470 -0.001 0.000 0.270 54 S C -0.131 174.538 174.600 0.116 0.000 1.243 54 S CA -0.714 57.557 58.200 0.120 0.000 0.999 54 S CB 1.087 64.342 63.200 0.091 0.000 0.973 54 S HN 0.202 nan 8.310 nan 0.000 0.544 55 F N 1.744 121.699 119.950 0.010 0.000 2.538 55 F HA 0.193 4.720 4.527 -0.001 0.000 0.371 55 F C 1.278 177.055 175.800 -0.039 0.000 1.087 55 F CA 0.356 58.346 58.000 -0.016 0.000 1.250 55 F CB 0.398 39.388 39.000 -0.017 0.000 1.110 55 F HN 0.553 nan 8.300 nan 0.000 0.570 56 R N 2.908 122.868 120.500 -0.900 0.000 2.144 56 R HA 0.490 4.830 4.340 -0.001 0.000 0.195 56 R C 0.390 176.112 176.300 -0.964 0.000 1.077 56 R CA 0.136 55.827 56.100 -0.682 0.000 1.120 56 R CB 0.309 30.374 30.300 -0.392 0.000 1.060 56 R HN 0.865 nan 8.270 nan 0.000 0.520 57 G N -0.717 107.308 108.800 -1.292 0.000 2.356 57 G HA2 0.008 3.968 3.960 -0.001 0.000 0.300 57 G HA3 0.008 3.968 3.960 -0.001 0.000 0.300 57 G C -1.099 173.475 174.900 -0.544 0.000 1.331 57 G CA -0.858 43.721 45.100 -0.868 0.000 0.905 57 G HN 0.223 nan 8.290 nan 0.000 0.587 58 H N 0.294 119.389 119.070 0.042 0.000 2.505 58 H HA 0.455 5.010 4.556 -0.001 0.000 0.289 58 H C 1.343 176.722 175.328 0.087 0.000 1.052 58 H CA 0.687 56.722 56.048 -0.022 0.000 1.156 58 H CB 0.317 29.881 29.762 -0.329 0.000 1.507 58 H HN 1.851 nan 8.280 nan 0.000 0.548 59 G N 0.586 109.524 108.800 0.231 0.000 2.675 59 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.686 59 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.686 59 G C 0.532 175.590 174.900 0.264 0.000 1.215 59 G CA -0.138 45.112 45.100 0.250 0.000 0.777 59 G HN 0.341 nan 8.290 nan 0.000 0.638 60 L N 0.552 121.844 121.223 0.116 0.000 1.970 60 L HA -0.056 4.284 4.340 -0.001 0.000 0.212 60 L C 2.814 179.603 176.870 -0.135 0.000 1.071 60 L CA 2.909 57.561 54.840 -0.314 0.000 0.751 60 L CB -0.328 41.537 42.059 -0.323 0.000 0.889 60 L HN 0.840 nan 8.230 nan 0.000 0.432 61 E N -0.811 119.400 120.200 0.018 0.000 2.086 61 E HA -0.325 4.025 4.350 -0.001 0.000 0.200 61 E C 1.854 178.508 176.600 0.090 0.000 1.012 61 E CA 2.185 58.614 56.400 0.048 0.000 0.812 61 E CB -0.582 29.168 29.700 0.083 0.000 0.743 61 E HN 0.633 nan 8.360 nan 0.000 0.453 62 Y N 0.313 120.648 120.300 0.057 0.000 2.181 62 Y HA -0.122 4.428 4.550 -0.001 0.000 0.288 62 Y C 2.297 178.265 175.900 0.112 0.000 1.146 62 Y CA 1.885 60.042 58.100 0.094 0.000 1.164 62 Y CB -0.564 37.989 38.460 0.155 0.000 0.982 62 Y HN 0.074 nan 8.280 nan 0.000 0.515 63 G N -0.975 107.974 108.800 0.247 0.000 2.422 63 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.218 63 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.218 63 G C 1.609 176.541 174.900 0.053 0.000 1.140 63 G CA 1.114 46.341 45.100 0.211 0.000 0.775 63 G HN 0.355 nan 8.290 nan 0.000 0.545 64 V N 0.443 120.333 119.914 -0.040 0.000 2.548 64 V HA -0.088 4.032 4.120 -0.001 0.000 0.249 64 V C 2.694 178.757 176.094 -0.052 0.000 1.055 64 V CA 1.823 64.091 62.300 -0.052 0.000 1.065 64 V CB -0.240 31.531 31.823 -0.086 0.000 0.681 64 V HN 0.336 nan 8.190 nan 0.000 0.462 65 K N 0.338 120.683 120.400 -0.091 0.000 2.103 65 K HA -0.020 4.300 4.320 -0.001 0.000 0.204 65 K C 2.335 178.845 176.600 -0.149 0.000 1.052 65 K CA 1.297 57.512 56.287 -0.120 0.000 0.945 65 K CB -0.328 32.082 32.500 -0.150 0.000 0.722 65 K HN 0.454 nan 8.250 nan 0.000 0.443 66 A N 1.557 124.257 122.820 -0.200 0.000 1.873 66 A HA -0.121 4.199 4.320 -0.001 0.000 0.215 66 A C 2.131 179.679 177.584 -0.061 0.000 1.186 66 A CA 1.194 53.137 52.037 -0.156 0.000 0.616 66 A CB -0.694 18.217 19.000 -0.149 0.000 0.823 66 A HN 0.136 nan 8.150 nan 0.000 0.442 67 L N -0.964 120.263 121.223 0.006 0.000 2.042 67 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 67 L C 2.793 179.651 176.870 -0.019 0.000 1.076 67 L CA 1.852 56.718 54.840 0.044 0.000 0.749 67 L CB -0.443 41.690 42.059 0.122 0.000 0.893 67 L HN 0.479 nan 8.230 nan 0.000 0.432 68 R N 0.733 121.213 120.500 -0.033 0.000 2.115 68 R HA -0.210 4.130 4.340 -0.001 0.000 0.230 68 R C 2.264 178.516 176.300 -0.081 0.000 1.111 68 R CA 1.427 57.500 56.100 -0.046 0.000 0.976 68 R CB 0.015 30.289 30.300 -0.043 0.000 0.870 68 R HN 0.102 nan 8.270 nan 0.000 0.445 69 K N -0.238 120.100 120.400 -0.104 0.000 2.217 69 K HA -0.025 4.294 4.320 -0.001 0.000 0.202 69 K C 1.604 178.094 176.600 -0.183 0.000 1.051 69 K CA 1.033 57.237 56.287 -0.139 0.000 0.952 69 K CB 0.188 32.607 32.500 -0.136 0.000 0.736 69 K HN 0.045 nan 8.250 nan 0.000 0.453 70 V N 1.038 120.856 119.914 -0.160 0.000 2.488 70 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 70 V C 2.312 178.349 176.094 -0.095 0.000 1.046 70 V CA 1.790 63.997 62.300 -0.156 0.000 1.053 70 V CB -0.343 31.234 31.823 -0.409 0.000 0.679 70 V HN 0.400 nan 8.190 nan 0.000 0.458 71 K N 0.577 120.925 120.400 -0.086 0.000 2.031 71 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 71 K C 2.231 178.800 176.600 -0.052 0.000 1.049 71 K CA 1.810 58.077 56.287 -0.033 0.000 0.939 71 K CB -0.163 32.330 32.500 -0.011 0.000 0.717 71 K HN 0.545 nan 8.250 nan 0.000 0.438 72 E N 0.735 120.880 120.200 -0.093 0.000 2.047 72 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 72 E C 1.674 178.168 176.600 -0.175 0.000 0.987 72 E CA 1.321 57.656 56.400 -0.109 0.000 0.799 72 E CB 0.028 29.663 29.700 -0.108 0.000 0.752 72 E HN 0.416 nan 8.360 nan 0.000 0.449 73 E N -0.850 119.163 120.200 -0.311 0.000 2.072 73 E HA -0.122 4.227 4.350 -0.001 0.000 0.190 73 E C 1.506 177.771 176.600 -0.559 0.000 0.982 73 E CA 1.020 57.098 56.400 -0.537 0.000 0.803 73 E CB 0.003 29.168 29.700 -0.891 0.000 0.755 73 E HN 0.316 nan 8.360 nan 0.000 0.453 74 F N -0.830 119.060 119.950 -0.099 0.000 2.678 74 F HA 0.318 4.845 4.527 -0.001 0.000 0.305 74 F C 1.348 177.112 175.800 -0.060 0.000 1.090 74 F CA 0.306 58.253 58.000 -0.088 0.000 1.272 74 F CB 0.739 39.665 39.000 -0.123 0.000 1.060 74 F HN -0.016 nan 8.300 nan 0.000 0.576 75 G N 1.595 110.439 108.800 0.074 0.000 2.249 75 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.273 75 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.273 75 G C -0.024 174.924 174.900 0.080 0.000 1.036 75 G CA 0.029 45.163 45.100 0.058 0.000 0.824 75 G HN 0.322 nan 8.290 nan 0.000 0.504 76 L N -0.532 120.746 121.223 0.091 0.000 2.343 76 L HA 0.478 4.818 4.340 -0.001 0.000 0.275 76 L C 1.019 177.950 176.870 0.102 0.000 1.056 76 L CA -0.966 53.937 54.840 0.105 0.000 0.804 76 L CB 1.173 43.297 42.059 0.109 0.000 1.203 76 L HN 0.005 nan 8.230 nan 0.000 0.440 77 K N 2.350 122.823 120.400 0.122 0.000 2.295 77 K HA 0.406 4.726 4.320 -0.001 0.000 0.270 77 K C -0.687 176.000 176.600 0.145 0.000 1.011 77 K CA -0.472 55.881 56.287 0.110 0.000 0.953 77 K CB 0.999 33.558 32.500 0.097 0.000 0.956 77 K HN 0.277 nan 8.250 nan 0.000 0.477 78 I N 0.979 121.625 120.570 0.128 0.000 2.648 78 I HA 0.317 4.487 4.170 -0.001 0.000 0.304 78 I C 0.298 176.489 176.117 0.122 0.000 1.009 78 I CA -0.407 60.993 61.300 0.166 0.000 1.114 78 I CB 1.733 39.823 38.000 0.150 0.000 1.293 78 I HN 0.563 nan 8.210 nan 0.000 0.449 79 T N 2.590 117.220 114.554 0.127 0.000 2.956 79 T HA 0.605 4.955 4.350 -0.001 0.000 0.312 79 T C -0.996 173.764 174.700 0.100 0.000 1.151 79 T CA -0.224 61.927 62.100 0.084 0.000 1.024 79 T CB 1.503 70.393 68.868 0.037 0.000 1.140 79 T HN 0.866 nan 8.240 nan 0.000 0.473 80 T N 2.326 116.940 114.554 0.100 0.000 2.821 80 T HA 0.575 4.925 4.350 -0.001 0.000 0.306 80 T C -1.991 172.738 174.700 0.047 0.000 1.313 80 T CA -0.688 61.480 62.100 0.114 0.000 1.012 80 T CB 1.512 70.525 68.868 0.241 0.000 1.298 80 T HN 0.806 nan 8.240 nan 0.000 0.502 81 D N 2.237 122.610 120.400 -0.046 0.000 2.229 81 D HA 0.552 5.192 4.640 -0.001 0.000 0.249 81 D C 0.240 176.311 176.300 -0.381 0.000 1.027 81 D CA -0.689 53.190 54.000 -0.201 0.000 0.923 81 D CB 0.979 41.629 40.800 -0.250 0.000 1.174 81 D HN 0.788 nan 8.370 nan 0.000 0.443 82 I N -2.681 117.614 120.570 -0.459 0.000 2.693 82 I HA 0.421 4.590 4.170 -0.001 0.000 0.303 82 I C -0.074 175.568 176.117 -0.791 0.000 1.025 82 I CA -0.877 60.132 61.300 -0.486 0.000 1.086 82 I CB 2.322 40.208 38.000 -0.190 0.000 1.268 82 I HN 0.347 nan 8.210 nan 0.000 0.440 83 H N 1.814 120.816 119.070 -0.114 0.000 3.205 83 H HA 0.436 4.992 4.556 -0.001 0.000 0.252 83 H C -0.421 174.860 175.328 -0.079 0.000 1.015 83 H CA -0.032 55.961 56.048 -0.091 0.000 1.192 83 H CB 1.200 30.910 29.762 -0.087 0.000 1.474 83 H HN 0.654 nan 8.280 nan 0.000 0.484 84 E N 0.284 120.429 120.200 -0.092 0.000 2.356 84 E HA 0.250 4.600 4.350 -0.001 0.000 0.275 84 E C 0.082 176.574 176.600 -0.180 0.000 0.904 84 E CA -0.386 55.969 56.400 -0.076 0.000 0.757 84 E CB 2.693 32.423 29.700 0.051 0.000 1.232 84 E HN -0.144 nan 8.360 nan 0.000 0.442 85 S N 1.666 117.358 115.700 -0.012 0.000 2.393 85 S HA -0.217 4.253 4.470 -0.001 0.000 0.234 85 S C 1.628 176.252 174.600 0.040 0.000 1.064 85 S CA 2.211 60.425 58.200 0.024 0.000 1.088 85 S CB -0.376 62.881 63.200 0.094 0.000 0.939 85 S HN 0.777 nan 8.310 nan 0.000 0.448 86 W N 1.917 123.251 121.300 0.055 0.000 2.350 86 W HA -0.171 4.488 4.660 -0.001 0.000 0.289 86 W C 1.414 177.964 176.519 0.053 0.000 1.215 86 W CA 1.114 58.488 57.345 0.048 0.000 1.236 86 W CB -0.996 28.491 29.460 0.045 0.000 1.130 86 W HN 0.412 nan 8.180 nan 0.000 0.541 87 Q N 1.003 120.383 119.800 -0.701 0.000 2.364 87 Q HA -0.058 4.282 4.340 -0.001 0.000 0.207 87 Q C 2.683 178.552 176.000 -0.219 0.000 0.970 87 Q CA 1.453 56.845 55.803 -0.685 0.000 0.888 87 Q CB -0.366 27.888 28.738 -0.807 0.000 0.951 87 Q HN 0.377 nan 8.270 nan 0.000 0.469 88 A N 1.757 124.507 122.820 -0.116 0.000 1.841 88 A HA -0.291 4.028 4.320 -0.001 0.000 0.216 88 A C 1.942 179.524 177.584 -0.004 0.000 1.199 88 A CA 1.724 53.737 52.037 -0.041 0.000 0.621 88 A CB -0.675 18.318 19.000 -0.013 0.000 0.835 88 A HN 0.398 nan 8.150 nan 0.000 0.445 89 E N -0.511 119.706 120.200 0.028 0.000 2.048 89 E HA -0.193 4.157 4.350 -0.001 0.000 0.202 89 E C -0.478 176.142 176.600 0.034 0.000 1.021 89 E CA 1.869 58.295 56.400 0.042 0.000 0.825 89 E CB -0.683 29.059 29.700 0.069 0.000 0.756 89 E HN 0.502 nan 8.360 nan 0.000 0.454 90 P HA -0.118 nan 4.420 nan 0.000 0.217 90 P C 1.602 178.890 177.300 -0.019 0.000 1.150 90 P CA 1.035 64.149 63.100 0.024 0.000 0.832 90 P CB -0.012 31.724 31.700 0.060 0.000 0.787 91 V N 0.876 120.763 119.914 -0.044 0.000 2.490 91 V HA -0.189 3.931 4.120 -0.001 0.000 0.250 91 V C 2.761 178.857 176.094 0.004 0.000 1.061 91 V CA 1.999 64.276 62.300 -0.039 0.000 1.064 91 V CB -1.633 30.183 31.823 -0.011 0.000 0.670 91 V HN 0.105 nan 8.190 nan 0.000 0.461 92 A N -0.341 122.486 122.820 0.011 0.000 2.125 92 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 92 A C 2.045 179.642 177.584 0.021 0.000 1.156 92 A CA 1.224 53.275 52.037 0.022 0.000 0.671 92 A CB -0.311 18.703 19.000 0.023 0.000 0.794 92 A HN 0.554 nan 8.150 nan 0.000 0.459 93 E N -0.698 119.511 120.200 0.014 0.000 2.265 93 E HA -0.088 4.261 4.350 -0.001 0.000 0.196 93 E C 1.709 178.317 176.600 0.013 0.000 0.996 93 E CA 1.327 57.734 56.400 0.012 0.000 0.832 93 E CB -0.242 29.462 29.700 0.006 0.000 0.756 93 E HN 0.473 nan 8.360 nan 0.000 0.491 94 V N -0.621 119.303 119.914 0.018 0.000 3.473 94 V HA 0.362 4.481 4.120 -0.001 0.000 0.253 94 V C 0.309 176.431 176.094 0.046 0.000 1.340 94 V CA 0.492 62.807 62.300 0.026 0.000 1.103 94 V CB 0.583 32.419 31.823 0.021 0.000 0.881 94 V HN 0.081 nan 8.190 nan 0.000 0.451 95 A N 0.311 123.162 122.820 0.052 0.000 2.366 95 A HA 0.371 4.691 4.320 -0.001 0.000 0.272 95 A C 0.472 178.092 177.584 0.060 0.000 1.135 95 A CA 0.380 52.458 52.037 0.067 0.000 0.804 95 A CB 0.309 19.352 19.000 0.071 0.000 1.064 95 A HN 0.534 nan 8.150 nan 0.000 0.499 96 D N 0.847 121.287 120.400 0.067 0.000 2.271 96 D HA 0.170 4.809 4.640 -0.001 0.000 0.206 96 D C -0.030 176.313 176.300 0.071 0.000 0.967 96 D CA 1.085 55.125 54.000 0.066 0.000 0.867 96 D CB 0.140 40.981 40.800 0.070 0.000 0.960 96 D HN 0.565 nan 8.370 nan 0.000 0.509 97 I N 1.098 121.707 120.570 0.064 0.000 2.534 97 I HA 0.286 4.456 4.170 -0.001 0.000 0.288 97 I C -0.938 175.210 176.117 0.051 0.000 1.077 97 I CA -0.687 60.651 61.300 0.063 0.000 1.051 97 I CB 2.758 40.771 38.000 0.021 0.000 1.234 97 I HN -0.242 nan 8.210 nan 0.000 0.425 98 I N 5.444 126.043 120.570 0.049 0.000 2.304 98 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 98 I C 0.081 176.201 176.117 0.005 0.000 1.018 98 I CA -0.309 61.007 61.300 0.027 0.000 1.260 98 I CB 1.399 39.410 38.000 0.019 0.000 1.390 98 I HN 0.603 nan 8.210 nan 0.000 0.475 99 Q N 6.874 126.662 119.800 -0.020 0.000 2.243 99 Q HA 0.510 4.850 4.340 -0.001 0.000 0.252 99 Q C -1.117 174.815 176.000 -0.114 0.000 0.909 99 Q CA -0.465 55.304 55.803 -0.057 0.000 0.922 99 Q CB 1.506 30.216 28.738 -0.047 0.000 1.215 99 Q HN 0.603 nan 8.270 nan 0.000 0.427 100 I N 6.627 127.127 120.570 -0.116 0.000 2.355 100 I HA 0.331 4.501 4.170 -0.001 0.000 0.288 100 I C -2.179 173.840 176.117 -0.164 0.000 0.999 100 I CA -2.683 58.537 61.300 -0.133 0.000 1.163 100 I CB 1.819 39.771 38.000 -0.080 0.000 1.316 100 I HN 0.546 nan 8.210 nan 0.000 0.454 101 P HA -0.031 nan 4.420 nan 0.000 0.265 101 P C 0.442 177.631 177.300 -0.184 0.000 1.187 101 P CA 0.198 63.177 63.100 -0.202 0.000 0.766 101 P CB 0.854 32.479 31.700 -0.125 0.000 0.820 102 A N 2.959 125.597 122.820 -0.303 0.000 1.892 102 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 102 A C 1.645 179.201 177.584 -0.047 0.000 1.188 102 A CA 1.762 53.629 52.037 -0.285 0.000 0.631 102 A CB -1.568 17.170 19.000 -0.436 0.000 0.822 102 A HN 0.506 nan 8.150 nan 0.000 0.447 103 F N -0.293 119.680 119.950 0.038 0.000 2.365 103 F HA 0.027 4.553 4.527 -0.001 0.000 0.300 103 F C 1.675 177.575 175.800 0.168 0.000 1.090 103 F CA 0.426 58.539 58.000 0.189 0.000 1.408 103 F CB -0.563 38.505 39.000 0.114 0.000 1.060 103 F HN 0.107 nan 8.300 nan 0.000 0.534 104 L N -0.641 120.724 121.223 0.237 0.000 2.640 104 L HA 0.064 4.403 4.340 -0.001 0.000 0.230 104 L C 2.089 179.019 176.870 0.100 0.000 1.123 104 L CA 0.027 54.955 54.840 0.146 0.000 0.900 104 L CB -0.744 41.362 42.059 0.078 0.000 1.146 104 L HN 0.252 nan 8.230 nan 0.000 0.484 105 C N -0.877 118.483 119.300 0.099 0.000 2.421 105 C HA -0.025 4.435 4.460 -0.001 0.000 0.296 105 C C 2.211 177.242 174.990 0.069 0.000 1.470 105 C CA 0.032 59.075 59.018 0.041 0.000 1.779 105 C CB -0.896 26.823 27.740 -0.035 0.000 1.715 105 C HN 0.440 nan 8.230 nan 0.000 0.564 106 R N -0.207 120.367 120.500 0.124 0.000 2.437 106 R HA 0.163 4.502 4.340 -0.001 0.000 0.257 106 R C 0.186 176.513 176.300 0.044 0.000 0.927 106 R CA 0.087 56.239 56.100 0.086 0.000 1.078 106 R CB -0.142 30.229 30.300 0.119 0.000 1.161 106 R HN 0.574 nan 8.270 nan 0.000 0.529 107 Q N 1.467 121.295 119.800 0.047 0.000 2.513 107 Q HA 0.093 4.433 4.340 -0.001 0.000 0.227 107 Q C 0.804 176.815 176.000 0.018 0.000 1.257 107 Q CA 0.199 56.020 55.803 0.029 0.000 0.915 107 Q CB 0.553 29.314 28.738 0.038 0.000 1.507 107 Q HN 0.051 nan 8.270 nan 0.000 0.543 108 T N 1.430 115.988 114.554 0.007 0.000 2.594 108 T HA -0.217 4.132 4.350 -0.001 0.000 0.266 108 T C 0.982 175.693 174.700 0.017 0.000 1.070 108 T CA 1.909 64.010 62.100 0.001 0.000 1.166 108 T CB 0.016 68.871 68.868 -0.021 0.000 0.862 108 T HN 0.519 nan 8.240 nan 0.000 0.436 109 D N 0.587 121.001 120.400 0.022 0.000 2.221 109 D HA -0.054 4.585 4.640 -0.001 0.000 0.204 109 D C 1.992 178.313 176.300 0.035 0.000 0.982 109 D CA 0.594 54.615 54.000 0.036 0.000 0.857 109 D CB -0.278 40.548 40.800 0.042 0.000 0.934 109 D HN 0.210 nan 8.370 nan 0.000 0.475 110 L N 0.175 121.412 121.223 0.023 0.000 2.095 110 L HA -0.070 4.270 4.340 -0.001 0.000 0.204 110 L C 2.042 178.915 176.870 0.006 0.000 1.080 110 L CA 0.927 55.771 54.840 0.007 0.000 0.759 110 L CB -0.358 41.698 42.059 -0.005 0.000 0.914 110 L HN -0.085 nan 8.230 nan 0.000 0.439 111 L N -0.794 120.437 121.223 0.014 0.000 1.994 111 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 111 L C 2.401 179.294 176.870 0.039 0.000 1.071 111 L CA 1.830 56.681 54.840 0.019 0.000 0.745 111 L CB -0.895 41.176 42.059 0.020 0.000 0.892 111 L HN 0.219 nan 8.230 nan 0.000 0.431 112 L N -1.352 119.904 121.223 0.055 0.000 2.017 112 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 112 L C 2.643 179.549 176.870 0.060 0.000 1.073 112 L CA 1.321 56.210 54.840 0.081 0.000 0.745 112 L CB -0.886 41.237 42.059 0.106 0.000 0.894 112 L HN 0.304 nan 8.230 nan 0.000 0.432 113 A N 0.053 122.901 122.820 0.047 0.000 1.917 113 A HA -0.251 4.068 4.320 -0.001 0.000 0.219 113 A C 2.492 180.092 177.584 0.027 0.000 1.182 113 A CA 2.095 54.155 52.037 0.039 0.000 0.633 113 A CB -0.710 18.308 19.000 0.031 0.000 0.819 113 A HN 0.457 nan 8.150 nan 0.000 0.448 114 A N -0.446 122.385 122.820 0.018 0.000 1.897 114 A HA 0.254 4.573 4.320 -0.001 0.000 0.215 114 A C 2.512 180.111 177.584 0.026 0.000 1.181 114 A CA 1.865 53.911 52.037 0.014 0.000 0.620 114 A CB -1.010 17.993 19.000 0.004 0.000 0.821 114 A HN 1.085 nan 8.150 nan 0.000 0.443 115 A N -0.181 122.659 122.820 0.033 0.000 1.933 115 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 115 A C 2.109 179.709 177.584 0.026 0.000 1.175 115 A CA 1.965 54.022 52.037 0.033 0.000 0.628 115 A CB -0.451 18.576 19.000 0.044 0.000 0.814 115 A HN 0.529 nan 8.150 nan 0.000 0.444 116 K N -0.161 120.256 120.400 0.029 0.000 2.209 116 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 116 K C 2.018 178.630 176.600 0.021 0.000 1.048 116 K CA 1.748 58.048 56.287 0.022 0.000 0.940 116 K CB -0.287 32.231 32.500 0.030 0.000 0.729 116 K HN 0.682 nan 8.250 nan 0.000 0.451 117 T N -3.233 111.336 114.554 0.024 0.000 2.881 117 T HA -0.007 4.343 4.350 -0.001 0.000 0.270 117 T C 1.517 176.231 174.700 0.022 0.000 1.068 117 T CA 1.256 63.371 62.100 0.024 0.000 1.131 117 T CB -0.256 68.627 68.868 0.025 0.000 0.871 117 T HN 0.405 nan 8.240 nan 0.000 0.479 118 G N 1.093 109.906 108.800 0.021 0.000 2.176 118 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.232 118 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.232 118 G C 0.259 175.176 174.900 0.028 0.000 0.986 118 G CA -0.160 44.953 45.100 0.020 0.000 0.643 118 G HN 0.633 nan 8.290 nan 0.000 0.522 119 R N 0.706 121.227 120.500 0.034 0.000 2.543 119 R HA 0.754 5.093 4.340 -0.001 0.000 0.268 119 R C 0.891 177.226 176.300 0.058 0.000 1.067 119 R CA 0.194 56.322 56.100 0.046 0.000 1.142 119 R CB 0.302 30.630 30.300 0.047 0.000 1.110 119 R HN 0.670 nan 8.270 nan 0.000 0.549 120 A N 0.834 123.704 122.820 0.084 0.000 2.366 120 A HA 0.416 4.736 4.320 -0.001 0.000 0.249 120 A C -0.307 177.353 177.584 0.127 0.000 1.084 120 A CA -0.290 51.819 52.037 0.120 0.000 0.794 120 A CB 0.554 19.679 19.000 0.209 0.000 1.034 120 A HN 0.341 nan 8.150 nan 0.000 0.491 121 V N 1.633 121.636 119.914 0.149 0.000 2.709 121 V HA 0.426 4.546 4.120 -0.001 0.000 0.308 121 V C -0.678 175.535 176.094 0.198 0.000 1.062 121 V CA -0.772 61.603 62.300 0.125 0.000 0.901 121 V CB 1.974 33.837 31.823 0.066 0.000 1.003 121 V HN 0.976 nan 8.190 nan 0.000 0.425 122 N N 3.337 122.119 118.700 0.136 0.000 2.448 122 N HA 0.545 5.285 4.740 -0.001 0.000 0.279 122 N C -1.279 174.238 175.510 0.012 0.000 1.025 122 N CA -0.319 52.807 53.050 0.125 0.000 0.898 122 N CB 1.973 40.475 38.487 0.024 0.000 1.303 122 N HN 0.372 nan 8.380 nan 0.000 0.495 123 V N 3.705 123.621 119.914 0.004 0.000 2.394 123 V HA 0.388 4.508 4.120 -0.001 0.000 0.282 123 V C 0.246 176.271 176.094 -0.116 0.000 1.031 123 V CA -0.836 61.430 62.300 -0.057 0.000 0.881 123 V CB 1.140 32.941 31.823 -0.037 0.000 0.982 123 V HN 0.498 nan 8.190 nan 0.000 0.451 124 K N 3.908 124.196 120.400 -0.186 0.000 2.349 124 K HA 0.176 4.496 4.320 -0.001 0.000 0.289 124 K C 0.120 176.577 176.600 -0.238 0.000 1.064 124 K CA -0.180 55.949 56.287 -0.264 0.000 0.947 124 K CB 0.688 32.974 32.500 -0.357 0.000 1.007 124 K HN 0.658 nan 8.250 nan 0.000 0.478 125 K N 1.853 122.118 120.400 -0.226 0.000 2.436 125 K HA 0.049 4.369 4.320 -0.001 0.000 0.282 125 K C 0.350 176.739 176.600 -0.352 0.000 1.044 125 K CA -0.023 56.118 56.287 -0.243 0.000 1.028 125 K CB 0.347 32.727 32.500 -0.201 0.000 0.919 125 K HN 0.689 nan 8.250 nan 0.000 0.474 126 G N 3.217 111.722 108.800 -0.492 0.000 2.484 126 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.235 126 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.235 126 G C 0.132 174.559 174.900 -0.789 0.000 1.282 126 G CA -0.437 44.151 45.100 -0.852 0.000 0.857 126 G HN 0.810 nan 8.290 nan 0.000 0.571 127 Q N 0.341 119.813 119.800 -0.546 0.000 2.500 127 Q HA 0.011 4.351 4.340 -0.001 0.000 0.213 127 Q C 1.374 177.291 176.000 -0.138 0.000 0.974 127 Q CA 1.071 56.742 55.803 -0.219 0.000 0.918 127 Q CB -0.120 28.640 28.738 0.036 0.000 0.980 127 Q HN 0.783 nan 8.270 nan 0.000 0.505 128 F N -3.120 116.835 119.950 0.009 0.000 2.678 128 F HA 0.394 4.921 4.527 -0.001 0.000 0.305 128 F C 0.049 175.819 175.800 -0.050 0.000 1.090 128 F CA -0.971 57.023 58.000 -0.010 0.000 1.272 128 F CB 0.112 39.116 39.000 0.007 0.000 1.060 128 F HN -0.148 nan 8.300 nan 0.000 0.576 129 L N 1.985 123.037 121.223 -0.285 0.000 2.295 129 L HA 0.778 5.117 4.340 -0.001 0.000 0.285 129 L C 0.282 176.982 176.870 -0.285 0.000 1.035 129 L CA -1.138 53.570 54.840 -0.220 0.000 0.806 129 L CB 1.106 42.967 42.059 -0.330 0.000 1.214 129 L HN 0.227 nan 8.230 nan 0.000 0.426 130 A N 5.911 128.512 122.820 -0.366 0.000 2.304 130 A HA 0.545 4.864 4.320 -0.001 0.000 0.271 130 A C -1.828 175.293 177.584 -0.770 0.000 1.091 130 A CA -0.982 50.618 52.037 -0.728 0.000 0.812 130 A CB -0.171 18.171 19.000 -1.098 0.000 1.056 130 A HN 0.742 nan 8.150 nan 0.000 0.489 131 P HA -0.135 nan 4.420 nan 0.000 0.217 131 P C 0.890 178.162 177.300 -0.046 0.000 1.150 131 P CA 1.842 64.743 63.100 -0.333 0.000 0.832 131 P CB -0.101 31.494 31.700 -0.174 0.000 0.787 132 W N -0.637 120.780 121.300 0.196 0.000 2.699 132 W HA 0.064 4.723 4.660 -0.000 0.000 0.249 132 W C 0.796 177.249 176.519 -0.109 0.000 1.280 132 W CA 0.387 57.855 57.345 0.206 0.000 1.345 132 W CB -1.644 27.932 29.460 0.193 0.000 1.128 132 W HN -0.121 nan 8.180 nan 0.000 0.642 133 D N 0.908 121.204 120.400 -0.172 0.000 2.317 133 D HA -0.122 4.517 4.640 -0.001 0.000 0.211 133 D C 2.141 178.324 176.300 -0.196 0.000 0.966 133 D CA 1.958 55.878 54.000 -0.133 0.000 0.876 133 D CB -0.481 40.237 40.800 -0.136 0.000 0.927 133 D HN 0.360 nan 8.370 nan 0.000 0.519 134 T N -1.170 113.254 114.554 -0.217 0.000 2.962 134 T HA -0.121 4.229 4.350 -0.001 0.000 0.270 134 T C 1.800 176.286 174.700 -0.356 0.000 1.088 134 T CA 0.782 62.771 62.100 -0.185 0.000 1.127 134 T CB 0.057 68.922 68.868 -0.005 0.000 0.883 134 T HN 0.073 nan 8.240 nan 0.000 0.493 135 K N 1.421 121.336 120.400 -0.808 0.000 2.032 135 K HA -0.159 4.161 4.320 -0.001 0.000 0.209 135 K C 2.205 178.523 176.600 -0.469 0.000 1.048 135 K CA 1.593 57.245 56.287 -1.057 0.000 0.927 135 K CB -0.230 31.409 32.500 -1.434 0.000 0.712 135 K HN 0.231 nan 8.250 nan 0.000 0.441 136 N N 0.334 118.845 118.700 -0.316 0.000 2.289 136 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 136 N C 1.713 177.146 175.510 -0.128 0.000 1.016 136 N CA 1.035 53.979 53.050 -0.177 0.000 0.872 136 N CB -0.038 38.376 38.487 -0.122 0.000 0.973 136 N HN 0.053 nan 8.380 nan 0.000 0.433 137 V N 0.579 120.415 119.914 -0.131 0.000 2.283 137 V HA -0.133 3.987 4.120 -0.001 0.000 0.243 137 V C 2.433 178.496 176.094 -0.052 0.000 1.039 137 V CA 1.040 63.295 62.300 -0.074 0.000 1.016 137 V CB -0.493 31.291 31.823 -0.064 0.000 0.650 137 V HN 0.026 nan 8.190 nan 0.000 0.449 138 V N 0.313 120.187 119.914 -0.067 0.000 2.469 138 V HA -0.294 3.826 4.120 -0.001 0.000 0.251 138 V C 2.444 178.533 176.094 -0.008 0.000 1.064 138 V CA 2.317 64.607 62.300 -0.016 0.000 1.066 138 V CB -0.606 31.230 31.823 0.022 0.000 0.667 138 V HN 0.719 nan 8.190 nan 0.000 0.461 139 E N 0.113 120.288 120.200 -0.042 0.000 2.152 139 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 139 E C 2.202 178.830 176.600 0.046 0.000 0.983 139 E CA 0.962 57.361 56.400 -0.003 0.000 0.818 139 E CB 0.006 29.682 29.700 -0.040 0.000 0.758 139 E HN 0.582 nan 8.360 nan 0.000 0.467 140 K N 0.218 120.627 120.400 0.015 0.000 2.057 140 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 140 K C 2.230 178.902 176.600 0.119 0.000 1.050 140 K CA 1.043 57.355 56.287 0.042 0.000 0.935 140 K CB -0.035 32.462 32.500 -0.005 0.000 0.715 140 K HN 0.194 nan 8.250 nan 0.000 0.439 141 L N 1.118 122.384 121.223 0.073 0.000 2.046 141 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 141 L C 2.252 179.170 176.870 0.080 0.000 1.077 141 L CA 1.422 56.305 54.840 0.071 0.000 0.747 141 L CB -0.326 41.758 42.059 0.041 0.000 0.896 141 L HN 0.118 nan 8.230 nan 0.000 0.432 142 K N -0.549 119.898 120.400 0.078 0.000 2.097 142 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 142 K C 2.038 178.683 176.600 0.074 0.000 1.049 142 K CA 1.404 57.728 56.287 0.061 0.000 0.933 142 K CB -0.252 32.282 32.500 0.056 0.000 0.717 142 K HN 0.119 nan 8.250 nan 0.000 0.442 143 F N 0.998 120.946 119.950 -0.004 0.000 2.269 143 F HA -0.081 4.445 4.527 -0.001 0.000 0.301 143 F C 1.804 177.605 175.800 0.001 0.000 1.082 143 F CA 1.413 59.412 58.000 -0.002 0.000 1.360 143 F CB -0.103 38.895 39.000 -0.005 0.000 1.041 143 F HN -0.035 nan 8.300 nan 0.000 0.512 144 G N -1.230 107.657 108.800 0.145 0.000 2.880 144 G HA2 0.309 4.269 3.960 -0.001 0.000 0.209 144 G HA3 0.309 4.269 3.960 -0.001 0.000 0.209 144 G C 1.299 176.191 174.900 -0.014 0.000 1.157 144 G CA 0.385 45.529 45.100 0.073 0.000 0.779 144 G HN 0.852 nan 8.290 nan 0.000 0.539 145 G N -1.238 107.542 108.800 -0.032 0.000 2.211 145 G HA2 0.151 4.111 3.960 -0.001 0.000 0.201 145 G HA3 0.151 4.111 3.960 -0.001 0.000 0.201 145 G C 0.578 175.474 174.900 -0.007 0.000 0.997 145 G CA 0.100 45.179 45.100 -0.034 0.000 0.652 145 G HN 1.262 nan 8.290 nan 0.000 0.500 146 A N 0.139 122.965 122.820 0.010 0.000 2.511 146 A HA 0.642 4.962 4.320 -0.001 0.000 0.242 146 A C 1.095 178.680 177.584 0.003 0.000 1.069 146 A CA 1.501 53.546 52.037 0.013 0.000 0.763 146 A CB 0.318 19.332 19.000 0.023 0.000 1.001 146 A HN 0.453 nan 8.150 nan 0.000 0.498 147 K N 0.486 120.885 120.400 -0.003 0.000 2.424 147 K HA 0.117 4.437 4.320 -0.001 0.000 0.198 147 K C 0.349 176.928 176.600 -0.035 0.000 1.190 147 K CA 0.358 56.638 56.287 -0.012 0.000 0.935 147 K CB 0.567 33.063 32.500 -0.007 0.000 1.087 147 K HN 0.801 nan 8.250 nan 0.000 0.524 148 E N 1.880 122.057 120.200 -0.038 0.000 2.092 148 E HA 0.317 4.666 4.350 -0.001 0.000 0.271 148 E C -1.229 175.287 176.600 -0.139 0.000 0.919 148 E CA -0.259 56.078 56.400 -0.105 0.000 0.760 148 E CB 0.676 30.354 29.700 -0.038 0.000 1.106 148 E HN 0.071 nan 8.360 nan 0.000 0.408 149 I N 4.291 124.711 120.570 -0.251 0.000 2.569 149 I HA 0.377 4.547 4.170 -0.001 0.000 0.296 149 I C -1.119 174.796 176.117 -0.337 0.000 1.028 149 I CA -0.939 60.255 61.300 -0.177 0.000 1.082 149 I CB 1.401 39.367 38.000 -0.058 0.000 1.264 149 I HN 0.519 nan 8.210 nan 0.000 0.429 150 Y N 5.171 125.477 120.300 0.011 0.000 2.499 150 Y HA 0.647 5.197 4.550 -0.001 0.000 0.347 150 Y C -0.589 175.307 175.900 -0.008 0.000 0.987 150 Y CA -0.813 57.289 58.100 0.003 0.000 1.044 150 Y CB 2.010 40.464 38.460 -0.011 0.000 1.245 150 Y HN 0.234 nan 8.280 nan 0.000 0.461 151 L N 2.479 123.797 121.223 0.158 0.000 2.356 151 L HA 0.608 4.947 4.340 -0.001 0.000 0.277 151 L C -0.746 176.146 176.870 0.036 0.000 0.996 151 L CA -0.589 54.293 54.840 0.070 0.000 0.822 151 L CB 2.157 44.264 42.059 0.079 0.000 1.256 151 L HN 0.639 nan 8.230 nan 0.000 0.413 152 T N 1.152 115.678 114.554 -0.048 0.000 2.770 152 T HA 0.220 4.570 4.350 -0.001 0.000 0.283 152 T C -0.343 174.283 174.700 -0.123 0.000 0.988 152 T CA -0.449 61.590 62.100 -0.101 0.000 0.957 152 T CB 1.578 70.303 68.868 -0.237 0.000 0.930 152 T HN 0.415 nan 8.240 nan 0.000 0.443 153 E N 2.838 123.011 120.200 -0.045 0.000 2.257 153 E HA 0.220 4.569 4.350 -0.001 0.000 0.278 153 E C 0.533 177.079 176.600 -0.090 0.000 1.049 153 E CA -0.368 56.013 56.400 -0.032 0.000 0.876 153 E CB 0.354 30.110 29.700 0.095 0.000 1.035 153 E HN 0.682 nan 8.360 nan 0.000 0.419 154 R N 3.116 123.523 120.500 -0.155 0.000 2.615 154 R HA 0.494 4.834 4.340 -0.001 0.000 0.448 154 R C 0.189 176.413 176.300 -0.127 0.000 1.009 154 R CA -0.287 55.704 56.100 -0.181 0.000 1.111 154 R CB 0.116 30.250 30.300 -0.278 0.000 1.461 154 R HN 0.627 nan 8.270 nan 0.000 0.587 155 G N 0.287 109.016 108.800 -0.117 0.000 2.662 155 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.686 155 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.686 155 G C -0.859 173.966 174.900 -0.125 0.000 1.271 155 G CA -0.470 44.562 45.100 -0.114 0.000 0.816 155 G HN 0.132 nan 8.290 nan 0.000 0.608 156 T N 0.888 115.381 114.554 -0.102 0.000 2.893 156 T HA 0.633 4.983 4.350 -0.001 0.000 0.293 156 T C 0.392 175.103 174.700 0.019 0.000 1.027 156 T CA 0.006 62.062 62.100 -0.074 0.000 0.988 156 T CB 1.653 70.458 68.868 -0.105 0.000 1.043 156 T HN 0.909 nan 8.240 nan 0.000 0.461 157 T N 3.261 117.849 114.554 0.056 0.000 2.778 157 T HA 0.115 4.465 4.350 -0.001 0.000 0.282 157 T C -0.680 174.120 174.700 0.167 0.000 0.983 157 T CA 0.488 62.654 62.100 0.110 0.000 1.193 157 T CB -0.513 68.422 68.868 0.111 0.000 0.938 157 T HN 0.392 nan 8.240 nan 0.000 0.523 158 F N 4.197 124.127 119.950 -0.033 0.000 2.552 158 F HA 0.531 5.057 4.527 -0.001 0.000 0.369 158 F C 0.772 176.529 175.800 -0.072 0.000 1.112 158 F CA -0.191 57.776 58.000 -0.055 0.000 1.129 158 F CB -0.144 38.825 39.000 -0.051 0.000 1.360 158 F HN 0.928 nan 8.300 nan 0.000 0.473 159 G N 3.057 111.641 108.800 -0.359 0.000 2.645 159 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.239 159 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.239 159 G C -1.218 173.506 174.900 -0.293 0.000 1.331 159 G CA -0.445 44.370 45.100 -0.477 0.000 0.890 159 G HN 0.514 nan 8.290 nan 0.000 0.572 160 Y N 1.140 121.401 120.300 -0.064 0.000 2.301 160 Y HA 0.434 4.984 4.550 -0.000 0.000 0.325 160 Y C 1.430 177.333 175.900 0.005 0.000 1.203 160 Y CA -0.098 57.991 58.100 -0.018 0.000 1.255 160 Y CB 0.747 39.196 38.460 -0.020 0.000 1.232 160 Y HN 0.783 nan 8.280 nan 0.000 0.501 161 N N 0.956 119.784 118.700 0.213 0.000 2.716 161 N HA -0.297 4.443 4.740 -0.001 0.000 0.250 161 N C -1.278 174.304 175.510 0.119 0.000 1.033 161 N CA 0.698 53.832 53.050 0.140 0.000 0.727 161 N CB -0.959 37.595 38.487 0.112 0.000 0.950 161 N HN 0.569 nan 8.380 nan 0.000 0.541 162 N N -0.359 118.415 118.700 0.123 0.000 2.745 162 N HA 0.609 5.349 4.740 -0.001 0.000 0.256 162 N C -1.845 173.755 175.510 0.150 0.000 1.268 162 N CA -0.533 52.595 53.050 0.129 0.000 0.887 162 N CB 1.230 39.798 38.487 0.135 0.000 1.575 162 N HN 0.096 nan 8.380 nan 0.000 0.496 163 L N 0.751 122.053 121.223 0.132 0.000 2.371 163 L HA 0.771 5.111 4.340 -0.001 0.000 0.262 163 L C -0.711 176.177 176.870 0.030 0.000 1.006 163 L CA -1.200 53.696 54.840 0.094 0.000 0.818 163 L CB 2.199 44.285 42.059 0.045 0.000 1.354 163 L HN 0.318 nan 8.230 nan 0.000 0.415 164 V N 2.005 121.877 119.914 -0.070 0.000 2.876 164 V HA 0.588 4.708 4.120 -0.001 0.000 0.312 164 V C -1.009 174.933 176.094 -0.254 0.000 1.085 164 V CA -0.495 61.655 62.300 -0.250 0.000 0.945 164 V CB 2.615 34.070 31.823 -0.614 0.000 1.017 164 V HN 0.401 nan 8.190 nan 0.000 0.428 165 V N 5.005 124.730 119.914 -0.315 0.000 2.347 165 V HA 0.405 4.524 4.120 -0.001 0.000 0.280 165 V C -0.374 175.360 176.094 -0.600 0.000 1.021 165 V CA -0.470 61.543 62.300 -0.477 0.000 0.847 165 V CB 1.430 32.862 31.823 -0.652 0.000 0.990 165 V HN 0.909 nan 8.190 nan 0.000 0.444 166 D N 4.136 124.255 120.400 -0.468 0.000 2.441 166 D HA 0.245 4.885 4.640 -0.001 0.000 0.221 166 D C 0.580 176.673 176.300 -0.345 0.000 1.156 166 D CA -0.411 53.395 54.000 -0.323 0.000 0.896 166 D CB 0.716 41.391 40.800 -0.207 0.000 1.028 166 D HN 0.379 nan 8.370 nan 0.000 0.509 167 F N 2.035 121.917 119.950 -0.113 0.000 2.722 167 F HA 0.064 4.590 4.527 -0.001 0.000 0.298 167 F C 2.196 177.942 175.800 -0.089 0.000 1.175 167 F CA 0.333 58.259 58.000 -0.123 0.000 1.462 167 F CB -0.039 38.868 39.000 -0.155 0.000 1.111 167 F HN 0.278 nan 8.300 nan 0.000 0.592 168 R N -0.403 120.127 120.500 0.050 0.000 2.280 168 R HA -0.079 4.261 4.340 -0.001 0.000 0.207 168 R C 2.328 178.644 176.300 0.027 0.000 1.043 168 R CA 1.101 57.228 56.100 0.046 0.000 1.006 168 R CB -0.372 29.961 30.300 0.055 0.000 0.885 168 R HN 0.315 nan 8.270 nan 0.000 0.467 169 S N 0.072 115.762 115.700 -0.017 0.000 2.481 169 S HA -0.048 4.422 4.470 -0.001 0.000 0.231 169 S C 1.726 176.319 174.600 -0.011 0.000 0.996 169 S CA 0.517 58.699 58.200 -0.030 0.000 0.942 169 S CB -0.025 63.117 63.200 -0.097 0.000 0.768 169 S HN 0.046 nan 8.310 nan 0.000 0.520 170 L N 2.593 123.818 121.223 0.003 0.000 1.993 170 L HA 0.117 4.457 4.340 -0.001 0.000 0.206 170 L C -0.409 176.433 176.870 -0.047 0.000 1.074 170 L CA 1.551 56.389 54.840 -0.003 0.000 0.746 170 L CB -1.609 40.460 42.059 0.017 0.000 0.896 170 L HN 0.204 nan 8.230 nan 0.000 0.435 171 P HA -0.173 nan 4.420 nan 0.000 0.219 171 P C 2.004 179.222 177.300 -0.136 0.000 1.146 171 P CA 1.643 64.690 63.100 -0.089 0.000 0.808 171 P CB 0.079 31.742 31.700 -0.060 0.000 0.779 172 I N -0.857 119.654 120.570 -0.099 0.000 2.202 172 I HA -0.180 3.990 4.170 -0.001 0.000 0.242 172 I C 2.697 178.582 176.117 -0.385 0.000 1.091 172 I CA 1.495 62.705 61.300 -0.151 0.000 1.368 172 I CB -0.532 37.511 38.000 0.072 0.000 1.058 172 I HN -0.138 nan 8.210 nan 0.000 0.410 173 M N -0.030 119.479 119.600 -0.151 0.000 2.419 173 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 173 M C 2.029 178.237 176.300 -0.153 0.000 1.082 173 M CA 0.933 56.203 55.300 -0.050 0.000 1.119 173 M CB -0.243 32.421 32.600 0.108 0.000 1.398 173 M HN -0.037 nan 8.290 nan 0.000 0.453 174 K N 1.218 121.502 120.400 -0.192 0.000 2.442 174 K HA -0.129 4.191 4.320 -0.001 0.000 0.198 174 K C 1.554 178.006 176.600 -0.248 0.000 1.044 174 K CA 1.321 57.514 56.287 -0.156 0.000 0.948 174 K CB -0.110 32.317 32.500 -0.123 0.000 0.762 174 K HN 0.445 nan 8.250 nan 0.000 0.472 175 Q N -1.566 117.917 119.800 -0.529 0.000 2.435 175 Q HA -0.076 4.264 4.340 -0.001 0.000 0.207 175 Q C 0.721 176.389 176.000 -0.552 0.000 0.956 175 Q CA 0.777 56.186 55.803 -0.656 0.000 0.917 175 Q CB 0.112 28.219 28.738 -1.052 0.000 0.997 175 Q HN 0.420 nan 8.270 nan 0.000 0.497 176 W N -0.973 120.333 121.300 0.010 0.000 2.835 176 W HA 0.597 5.256 4.660 -0.001 0.000 0.278 176 W C 0.403 176.912 176.519 -0.018 0.000 1.075 176 W CA 0.032 57.378 57.345 0.002 0.000 1.439 176 W CB 0.639 30.105 29.460 0.011 0.000 0.927 176 W HN -0.092 nan 8.180 nan 0.000 0.604 177 A N 0.751 123.662 122.820 0.152 0.000 2.599 177 A HA 0.556 4.876 4.320 -0.001 0.000 0.290 177 A C -0.860 176.727 177.584 0.005 0.000 1.101 177 A CA -0.840 51.230 52.037 0.055 0.000 0.674 177 A CB 0.983 20.029 19.000 0.077 0.000 1.277 177 A HN -0.095 nan 8.150 nan 0.000 0.419 178 K N 0.374 120.738 120.400 -0.060 0.000 2.326 178 K HA 0.485 4.805 4.320 -0.001 0.000 0.275 178 K C -0.862 175.797 176.600 0.099 0.000 1.018 178 K CA -0.212 56.070 56.287 -0.008 0.000 0.962 178 K CB 1.148 33.600 32.500 -0.079 0.000 0.953 178 K HN 0.342 nan 8.250 nan 0.000 0.475 179 V N 4.722 124.695 119.914 0.098 0.000 2.398 179 V HA 0.308 4.427 4.120 -0.001 0.000 0.286 179 V C -0.254 175.905 176.094 0.109 0.000 1.026 179 V CA -0.861 61.501 62.300 0.103 0.000 0.868 179 V CB 1.127 32.986 31.823 0.061 0.000 0.982 179 V HN 0.526 nan 8.190 nan 0.000 0.443 180 I N 4.546 125.174 120.570 0.097 0.000 2.562 180 I HA 0.421 4.590 4.170 -0.001 0.000 0.301 180 I C -0.743 175.451 176.117 0.128 0.000 1.003 180 I CA -0.650 60.689 61.300 0.064 0.000 1.127 180 I CB 1.541 39.534 38.000 -0.012 0.000 1.304 180 I HN 0.617 nan 8.210 nan 0.000 0.446 181 Y N 4.523 124.850 120.300 0.046 0.000 2.328 181 Y HA 0.411 4.960 4.550 -0.000 0.000 0.337 181 Y C -0.452 175.504 175.900 0.093 0.000 0.966 181 Y CA -1.290 56.853 58.100 0.072 0.000 1.136 181 Y CB 0.984 39.536 38.460 0.154 0.000 1.170 181 Y HN 0.563 nan 8.280 nan 0.000 0.470 182 D N 5.223 125.271 120.400 -0.588 0.000 2.422 182 D HA 0.230 4.870 4.640 -0.001 0.000 0.227 182 D C 0.633 176.476 176.300 -0.761 0.000 1.190 182 D CA 0.368 54.082 54.000 -0.476 0.000 0.905 182 D CB 1.195 41.714 40.800 -0.467 0.000 1.034 182 D HN 0.803 nan 8.370 nan 0.000 0.507 183 A N 3.068 125.572 122.820 -0.526 0.000 2.119 183 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 183 A C 1.901 179.446 177.584 -0.066 0.000 1.153 183 A CA 1.058 52.920 52.037 -0.291 0.000 0.692 183 A CB 0.051 19.077 19.000 0.044 0.000 0.799 183 A HN 0.553 nan 8.150 nan 0.000 0.458 184 T N -1.268 113.267 114.554 -0.032 0.000 2.901 184 T HA 0.011 4.361 4.350 -0.001 0.000 0.252 184 T C 1.661 176.258 174.700 -0.171 0.000 1.035 184 T CA 1.522 63.578 62.100 -0.074 0.000 1.142 184 T CB -0.343 68.469 68.868 -0.094 0.000 0.869 184 T HN 0.679 nan 8.240 nan 0.000 0.442 185 H N 0.904 119.940 119.070 -0.056 0.000 2.502 185 H HA 0.242 4.798 4.556 -0.001 0.000 0.283 185 H C 2.429 177.714 175.328 -0.071 0.000 1.015 185 H CA 0.784 56.786 56.048 -0.076 0.000 1.298 185 H CB -0.086 29.587 29.762 -0.150 0.000 1.411 185 H HN 0.169 nan 8.280 nan 0.000 0.556 186 S N 0.184 115.887 115.700 0.005 0.000 2.442 186 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 186 S C 1.906 176.541 174.600 0.058 0.000 1.007 186 S CA 1.209 59.419 58.200 0.017 0.000 0.965 186 S CB -0.119 63.106 63.200 0.043 0.000 0.773 186 S HN 0.475 nan 8.310 nan 0.000 0.504 187 V N -0.485 119.477 119.914 0.079 0.000 3.483 187 V HA 0.302 4.422 4.120 -0.001 0.000 0.301 187 V C 0.347 176.501 176.094 0.100 0.000 1.389 187 V CA -0.463 61.907 62.300 0.118 0.000 1.101 187 V CB -0.542 31.402 31.823 0.202 0.000 0.971 187 V HN 0.343 nan 8.190 nan 0.000 0.434 188 Q N 1.367 121.204 119.800 0.063 0.000 2.327 188 Q HA 0.421 4.761 4.340 -0.001 0.000 0.254 188 Q C -0.917 175.129 176.000 0.076 0.000 0.952 188 Q CA -0.409 55.427 55.803 0.055 0.000 0.884 188 Q CB 1.323 30.084 28.738 0.037 0.000 1.224 188 Q HN 0.668 nan 8.270 nan 0.000 0.422 189 L N 7.067 128.338 121.223 0.079 0.000 2.321 189 L HA 0.379 4.719 4.340 -0.001 0.000 0.272 189 L C -1.989 174.934 176.870 0.089 0.000 1.050 189 L CA -2.150 52.743 54.840 0.088 0.000 0.893 189 L CB 1.058 43.169 42.059 0.088 0.000 1.272 189 L HN 0.570 nan 8.230 nan 0.000 0.435 190 P HA -0.051 nan 4.420 nan 0.000 0.261 190 P C 0.931 178.293 177.300 0.104 0.000 1.183 190 P CA 0.732 63.903 63.100 0.117 0.000 0.761 190 P CB 0.864 32.653 31.700 0.149 0.000 0.785 191 G N 3.268 112.123 108.800 0.092 0.000 2.212 191 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.267 191 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.267 191 G C 1.146 176.080 174.900 0.058 0.000 1.002 191 G CA 0.404 45.545 45.100 0.069 0.000 0.729 191 G HN 0.742 nan 8.290 nan 0.000 0.517 192 G N -0.543 108.295 108.800 0.064 0.000 2.408 192 G HA2 0.245 4.205 3.960 -0.001 0.000 0.217 192 G HA3 0.245 4.205 3.960 -0.001 0.000 0.217 192 G C 1.069 175.996 174.900 0.046 0.000 1.150 192 G CA 0.849 45.983 45.100 0.058 0.000 0.776 192 G HN 0.588 nan 8.290 nan 0.000 0.542 200 M N 1.006 120.692 119.600 0.143 0.000 2.134 200 M HA 0.325 4.805 4.480 -0.001 0.000 0.249 200 M C 0.863 177.224 176.300 0.102 0.000 0.955 200 M CA -0.571 54.824 55.300 0.158 0.000 1.037 200 M CB 2.444 35.280 32.600 0.394 0.000 2.110 200 M HN 0.661 nan 8.290 nan 0.000 0.449 201 R N 2.301 122.813 120.500 0.020 0.000 2.117 201 R HA -0.172 4.168 4.340 -0.001 0.000 0.243 201 R C 1.874 178.159 176.300 -0.026 0.000 1.143 201 R CA 2.532 58.635 56.100 0.006 0.000 0.968 201 R CB 0.158 30.450 30.300 -0.014 0.000 0.863 201 R HN 0.755 nan 8.270 nan 0.000 0.444 202 E N -0.260 119.844 120.200 -0.160 0.000 2.267 202 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 202 E C 1.209 177.657 176.600 -0.253 0.000 0.998 202 E CA 1.140 57.383 56.400 -0.262 0.000 0.830 202 E CB -0.319 29.104 29.700 -0.461 0.000 0.751 202 E HN 0.422 nan 8.360 nan 0.000 0.491 203 F N 0.914 120.916 119.950 0.086 0.000 2.743 203 F HA 0.265 4.792 4.527 -0.001 0.000 0.297 203 F C 2.122 178.005 175.800 0.138 0.000 1.131 203 F CA -0.326 57.733 58.000 0.098 0.000 1.426 203 F CB -0.246 38.806 39.000 0.087 0.000 1.116 203 F HN -0.091 nan 8.300 nan 0.000 0.583 204 I N -0.739 119.996 120.570 0.275 0.000 2.099 204 I HA -0.357 3.813 4.170 -0.001 0.000 0.239 204 I C 2.490 178.812 176.117 0.341 0.000 1.066 204 I CA 1.496 62.954 61.300 0.263 0.000 1.324 204 I CB -0.548 37.554 38.000 0.171 0.000 1.037 204 I HN 0.058 nan 8.210 nan 0.000 0.401 205 F N 2.351 122.370 119.950 0.114 0.000 2.102 205 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 205 F C -0.548 175.315 175.800 0.106 0.000 1.105 205 F CA 0.985 59.043 58.000 0.097 0.000 1.239 205 F CB -2.048 36.985 39.000 0.055 0.000 0.991 205 F HN -0.018 nan 8.300 nan 0.000 0.474 206 P HA -0.181 nan 4.420 nan 0.000 0.215 206 P C 2.060 179.348 177.300 -0.019 0.000 1.157 206 P CA 1.316 64.366 63.100 -0.084 0.000 0.868 206 P CB -0.031 31.715 31.700 0.076 0.000 0.788 207 L N -1.301 120.013 121.223 0.151 0.000 2.141 207 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 207 L C 2.326 179.280 176.870 0.139 0.000 1.094 207 L CA 1.379 56.334 54.840 0.190 0.000 0.763 207 L CB -1.530 40.782 42.059 0.422 0.000 0.908 207 L HN 0.017 nan 8.230 nan 0.000 0.437 208 I N -0.823 119.917 120.570 0.284 0.000 2.252 208 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 208 I C 2.609 178.769 176.117 0.072 0.000 1.102 208 I CA 0.873 62.364 61.300 0.318 0.000 1.385 208 I CB -0.177 38.070 38.000 0.412 0.000 1.064 208 I HN 0.278 nan 8.210 nan 0.000 0.414 209 R N 0.751 121.224 120.500 -0.044 0.000 2.091 209 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 209 R C 2.425 178.594 176.300 -0.218 0.000 1.136 209 R CA 1.590 57.600 56.100 -0.150 0.000 0.959 209 R CB -0.543 29.583 30.300 -0.291 0.000 0.856 209 R HN 0.356 nan 8.270 nan 0.000 0.437 210 A N 1.410 124.028 122.820 -0.336 0.000 1.902 210 A HA -0.107 4.213 4.320 -0.001 0.000 0.217 210 A C 2.411 179.578 177.584 -0.695 0.000 1.181 210 A CA 1.671 53.366 52.037 -0.571 0.000 0.623 210 A CB -0.582 17.910 19.000 -0.847 0.000 0.818 210 A HN 0.402 nan 8.150 nan 0.000 0.443 211 A N 0.044 122.483 122.820 -0.636 0.000 1.858 211 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 211 A C 2.369 179.844 177.584 -0.181 0.000 1.190 211 A CA 2.534 54.307 52.037 -0.441 0.000 0.617 211 A CB -1.389 17.374 19.000 -0.395 0.000 0.827 211 A HN 1.176 nan 8.150 nan 0.000 0.443 212 V N -2.217 117.651 119.914 -0.076 0.000 2.407 212 V HA -0.061 4.058 4.120 -0.001 0.000 0.248 212 V C 2.527 178.617 176.094 -0.006 0.000 1.055 212 V CA 1.845 64.134 62.300 -0.019 0.000 1.049 212 V CB -1.601 30.190 31.823 -0.053 0.000 0.662 212 V HN 0.549 nan 8.190 nan 0.000 0.455 213 A N 0.617 123.399 122.820 -0.062 0.000 1.858 213 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 213 A C 2.428 180.015 177.584 0.006 0.000 1.190 213 A CA 2.408 54.444 52.037 -0.001 0.000 0.617 213 A CB -1.076 17.867 19.000 -0.094 0.000 0.827 213 A HN 0.447 nan 8.150 nan 0.000 0.443 214 V N -0.801 119.018 119.914 -0.159 0.000 2.287 214 V HA 0.144 4.264 4.120 -0.001 0.000 0.248 214 V C 1.385 177.287 176.094 -0.320 0.000 1.053 214 V CA 1.598 63.793 62.300 -0.174 0.000 1.027 214 V CB -1.455 30.247 31.823 -0.201 0.000 0.646 214 V HN 1.472 nan 8.190 nan 0.000 0.447 215 G N -0.940 107.604 108.800 -0.427 0.000 3.326 215 G HA2 0.168 4.128 3.960 -0.001 0.000 0.681 215 G HA3 0.168 4.128 3.960 -0.001 0.000 0.681 215 G C -0.852 173.837 174.900 -0.351 0.000 1.255 215 G CA -0.655 43.932 45.100 -0.855 0.000 0.976 215 G HN 1.244 nan 8.290 nan 0.000 0.563 216 C N 0.345 119.567 119.300 -0.131 0.000 3.285 216 C HA 0.781 5.240 4.460 -0.001 0.000 0.325 216 C C 0.485 175.601 174.990 0.209 0.000 1.304 216 C CA -0.576 58.477 59.018 0.058 0.000 1.319 216 C CB 1.763 29.588 27.740 0.142 0.000 1.640 216 C HN 0.704 nan 8.230 nan 0.000 0.477 217 D N 0.631 121.107 120.400 0.127 0.000 2.349 217 D HA 0.371 5.011 4.640 -0.001 0.000 0.224 217 D C 0.845 176.996 176.300 -0.248 0.000 1.029 217 D CA 1.532 55.586 54.000 0.090 0.000 0.879 217 D CB 0.716 41.570 40.800 0.090 0.000 0.906 217 D HN 1.125 nan 8.370 nan 0.000 0.528 218 G N 0.039 108.626 108.800 -0.355 0.000 2.368 218 G HA2 0.393 4.353 3.960 -0.001 0.000 0.293 218 G HA3 0.393 4.353 3.960 -0.001 0.000 0.293 218 G C -1.531 173.202 174.900 -0.278 0.000 1.467 218 G CA -0.465 44.100 45.100 -0.893 0.000 0.804 218 G HN 0.066 nan 8.290 nan 0.000 0.535 219 V N -1.958 117.820 119.914 -0.226 0.000 2.789 219 V HA 0.885 5.005 4.120 -0.001 0.000 0.311 219 V C -1.112 175.013 176.094 0.052 0.000 1.073 219 V CA -1.220 61.137 62.300 0.096 0.000 0.921 219 V CB 1.772 33.764 31.823 0.281 0.000 1.009 219 V HN 1.190 nan 8.190 nan 0.000 0.426 220 F N 6.991 126.879 119.950 -0.104 0.000 2.426 220 F HA 0.857 5.384 4.527 -0.001 0.000 0.348 220 F C -0.268 175.473 175.800 -0.099 0.000 1.124 220 F CA -0.799 57.129 58.000 -0.120 0.000 1.008 220 F CB 1.564 40.480 39.000 -0.140 0.000 1.139 220 F HN 0.847 nan 8.300 nan 0.000 0.452 221 M N 4.635 124.095 119.600 -0.233 0.000 2.238 221 M HA 0.497 4.977 4.480 -0.001 0.000 0.278 221 M C -1.857 174.282 176.300 -0.268 0.000 1.040 221 M CA -0.675 54.548 55.300 -0.129 0.000 0.969 221 M CB 2.153 34.732 32.600 -0.034 0.000 1.694 221 M HN 0.463 nan 8.290 nan 0.000 0.472 222 E N 1.729 121.813 120.200 -0.193 0.000 2.331 222 E HA 0.501 4.851 4.350 -0.001 0.000 0.272 222 E C -0.535 176.001 176.600 -0.108 0.000 1.036 222 E CA -0.354 55.934 56.400 -0.187 0.000 0.864 222 E CB 1.861 31.504 29.700 -0.096 0.000 1.035 222 E HN 0.679 nan 8.360 nan 0.000 0.408 223 T N 1.539 116.034 114.554 -0.098 0.000 2.909 223 T HA 0.233 4.582 4.350 -0.001 0.000 0.299 223 T C -1.680 173.036 174.700 0.027 0.000 1.073 223 T CA -0.658 61.421 62.100 -0.035 0.000 0.999 223 T CB 1.285 70.119 68.868 -0.057 0.000 1.098 223 T HN 0.483 nan 8.240 nan 0.000 0.477 224 H N 3.769 122.810 119.070 -0.048 0.000 2.851 224 H HA 0.427 4.983 4.556 -0.001 0.000 0.372 224 H C -2.242 173.072 175.328 -0.023 0.000 1.158 224 H CA -1.994 54.036 56.048 -0.030 0.000 1.159 224 H CB 2.908 32.652 29.762 -0.030 0.000 1.757 224 H HN 0.383 nan 8.280 nan 0.000 0.546 225 P HA -0.038 nan 4.420 nan 0.000 0.217 225 P C -0.404 176.992 177.300 0.161 0.000 1.151 225 P CA 1.080 64.192 63.100 0.020 0.000 0.828 225 P CB 0.866 32.522 31.700 -0.074 0.000 0.788 226 E N -0.637 119.821 120.200 0.430 0.000 3.108 226 E HA 0.198 4.547 4.350 -0.001 0.000 0.228 226 E C -2.195 174.436 176.600 0.052 0.000 1.176 226 E CA -1.942 54.590 56.400 0.220 0.000 0.881 226 E CB 1.199 30.991 29.700 0.153 0.000 1.354 226 E HN 0.066 nan 8.360 nan 0.000 0.400 227 P HA -0.306 nan 4.420 nan 0.000 0.218 227 P C 1.415 178.588 177.300 -0.212 0.000 1.152 227 P CA 1.324 64.321 63.100 -0.172 0.000 0.857 227 P CB 0.222 31.887 31.700 -0.058 0.000 0.787 228 E N 0.525 120.651 120.200 -0.123 0.000 2.338 228 E HA -0.176 4.174 4.350 -0.001 0.000 0.197 228 E C 0.903 177.429 176.600 -0.123 0.000 1.007 228 E CA 1.293 57.633 56.400 -0.098 0.000 0.849 228 E CB -0.578 29.091 29.700 -0.052 0.000 0.774 228 E HN 0.299 nan 8.360 nan 0.000 0.506 229 K N 0.708 121.003 120.400 -0.176 0.000 2.440 229 K HA 0.346 4.666 4.320 -0.001 0.000 0.206 229 K C 0.100 176.535 176.600 -0.275 0.000 1.025 229 K CA 0.077 56.273 56.287 -0.152 0.000 1.135 229 K CB 1.134 33.606 32.500 -0.045 0.000 0.856 229 K HN 0.101 nan 8.250 nan 0.000 0.502 230 A N 1.049 123.592 122.820 -0.461 0.000 2.440 230 A HA 0.163 4.483 4.320 -0.001 0.000 0.251 230 A C 0.854 178.319 177.584 -0.198 0.000 1.089 230 A CA -0.236 51.520 52.037 -0.468 0.000 0.779 230 A CB 0.096 18.818 19.000 -0.464 0.000 1.022 230 A HN 0.350 nan 8.150 nan 0.000 0.492 231 L N 1.740 122.866 121.223 -0.160 0.000 2.599 231 L HA 0.105 4.444 4.340 -0.001 0.000 0.230 231 L C 0.571 177.454 176.870 0.022 0.000 1.141 231 L CA 0.722 55.477 54.840 -0.140 0.000 0.877 231 L CB -0.984 40.782 42.059 -0.488 0.000 1.009 231 L HN 0.816 nan 8.230 nan 0.000 0.447 232 S N -3.431 112.281 115.700 0.020 0.000 2.558 232 S HA 0.263 4.732 4.470 -0.001 0.000 0.277 232 S C -0.432 174.180 174.600 0.019 0.000 1.143 232 S CA -0.927 57.312 58.200 0.064 0.000 0.865 232 S CB 1.657 64.940 63.200 0.138 0.000 1.102 232 S HN 0.105 nan 8.310 nan 0.000 0.454 233 D N 0.367 120.778 120.400 0.017 0.000 2.792 233 D HA -0.218 4.421 4.640 -0.001 0.000 0.231 233 D C 1.412 177.683 176.300 -0.049 0.000 1.160 233 D CA 1.278 55.265 54.000 -0.022 0.000 0.697 233 D CB -1.318 39.450 40.800 -0.053 0.000 1.070 233 D HN 0.945 nan 8.370 nan 0.000 0.426 234 A N 0.175 122.963 122.820 -0.053 0.000 1.903 234 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 234 A C 2.267 179.810 177.584 -0.069 0.000 1.191 234 A CA 2.658 54.641 52.037 -0.089 0.000 0.638 234 A CB -0.726 18.221 19.000 -0.089 0.000 0.823 234 A HN 0.586 nan 8.150 nan 0.000 0.451 235 S N -0.970 114.706 115.700 -0.041 0.000 2.507 235 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 235 S C 1.339 175.924 174.600 -0.024 0.000 0.988 235 S CA 1.628 59.812 58.200 -0.026 0.000 0.944 235 S CB -0.822 62.375 63.200 -0.005 0.000 0.762 235 S HN 0.886 nan 8.310 nan 0.000 0.526 236 T N -2.295 112.234 114.554 -0.042 0.000 3.040 236 T HA 0.278 4.627 4.350 -0.001 0.000 0.266 236 T C 0.225 174.892 174.700 -0.055 0.000 1.005 236 T CA -0.532 61.541 62.100 -0.046 0.000 0.906 236 T CB -0.092 68.729 68.868 -0.078 0.000 1.082 236 T HN 0.337 nan 8.240 nan 0.000 0.531 237 Q N 1.444 121.212 119.800 -0.054 0.000 2.267 237 Q HA 0.490 4.829 4.340 -0.001 0.000 0.255 237 Q C -0.535 175.453 176.000 -0.020 0.000 0.923 237 Q CA -0.372 55.408 55.803 -0.038 0.000 0.925 237 Q CB 1.736 30.460 28.738 -0.023 0.000 1.195 237 Q HN 0.447 nan 8.270 nan 0.000 0.417 238 L N 4.175 125.388 121.223 -0.016 0.000 2.417 238 L HA 0.255 4.595 4.340 -0.001 0.000 0.268 238 L C -2.112 174.757 176.870 -0.002 0.000 1.158 238 L CA -1.955 52.876 54.840 -0.015 0.000 0.819 238 L CB 0.344 42.387 42.059 -0.027 0.000 1.112 238 L HN 0.292 nan 8.230 nan 0.000 0.458 239 P HA -0.026 nan 4.420 nan 0.000 0.271 239 P C 0.364 177.660 177.300 -0.006 0.000 1.220 239 P CA -0.328 62.775 63.100 0.006 0.000 0.768 239 P CB 0.734 32.432 31.700 -0.005 0.000 0.848 240 L N 4.118 125.341 121.223 -0.000 0.000 2.349 240 L HA -0.184 4.156 4.340 -0.001 0.000 0.220 240 L C 1.615 178.471 176.870 -0.024 0.000 1.130 240 L CA 1.985 56.813 54.840 -0.019 0.000 0.791 240 L CB -1.076 40.967 42.059 -0.027 0.000 0.918 240 L HN 0.316 nan 8.230 nan 0.000 0.444 241 S N -2.817 112.871 115.700 -0.020 0.000 2.558 241 S HA -0.026 4.444 4.470 -0.001 0.000 0.217 241 S C 1.633 176.216 174.600 -0.028 0.000 0.975 241 S CA 0.164 58.351 58.200 -0.021 0.000 0.912 241 S CB -0.144 63.047 63.200 -0.016 0.000 0.776 241 S HN 0.628 nan 8.310 nan 0.000 0.526 242 Q N 0.503 120.278 119.800 -0.041 0.000 2.376 242 Q HA 0.315 4.655 4.340 -0.001 0.000 0.206 242 Q C 1.813 177.761 176.000 -0.088 0.000 0.921 242 Q CA 0.100 55.860 55.803 -0.072 0.000 0.911 242 Q CB -0.245 28.439 28.738 -0.089 0.000 1.032 242 Q HN 0.470 nan 8.270 nan 0.000 0.510 243 L N 1.104 122.294 121.223 -0.056 0.000 2.034 243 L HA -0.319 4.021 4.340 -0.001 0.000 0.217 243 L C 2.472 179.329 176.870 -0.020 0.000 1.077 243 L CA 1.881 56.698 54.840 -0.039 0.000 0.769 243 L CB -0.504 41.552 42.059 -0.006 0.000 0.890 243 L HN 0.372 nan 8.230 nan 0.000 0.435 244 E N -0.079 120.137 120.200 0.028 0.000 2.097 244 E HA -0.220 4.129 4.350 -0.001 0.000 0.196 244 E C 2.105 178.737 176.600 0.054 0.000 1.000 244 E CA 1.441 57.909 56.400 0.114 0.000 0.804 244 E CB -0.233 29.544 29.700 0.128 0.000 0.740 244 E HN 0.485 nan 8.360 nan 0.000 0.454 245 G N 0.750 109.531 108.800 -0.032 0.000 2.433 245 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.216 245 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.216 245 G C 1.459 176.252 174.900 -0.179 0.000 1.186 245 G CA 1.144 46.191 45.100 -0.088 0.000 0.779 245 G HN 0.221 nan 8.290 nan 0.000 0.543 246 I N 1.405 121.795 120.570 -0.301 0.000 2.118 246 I HA -0.195 3.974 4.170 -0.001 0.000 0.241 246 I C 2.755 178.800 176.117 -0.120 0.000 1.070 246 I CA 1.026 62.130 61.300 -0.327 0.000 1.327 246 I CB -0.500 37.349 38.000 -0.252 0.000 1.034 246 I HN 0.181 nan 8.210 nan 0.000 0.405 247 I N -0.174 120.308 120.570 -0.146 0.000 2.264 247 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 247 I C 2.484 178.394 176.117 -0.345 0.000 1.111 247 I CA 1.354 62.494 61.300 -0.267 0.000 1.382 247 I CB -0.500 37.244 38.000 -0.427 0.000 1.060 247 I HN 0.264 nan 8.210 nan 0.000 0.418 248 E N 1.768 121.843 120.200 -0.209 0.000 2.031 248 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 248 E C 2.176 178.780 176.600 0.007 0.000 0.994 248 E CA 1.923 58.310 56.400 -0.021 0.000 0.800 248 E CB -0.299 29.486 29.700 0.142 0.000 0.752 248 E HN 0.390 nan 8.360 nan 0.000 0.447 249 A N 0.689 123.539 122.820 0.050 0.000 1.908 249 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 249 A C 2.452 180.073 177.584 0.063 0.000 1.181 249 A CA 1.690 53.803 52.037 0.128 0.000 0.627 249 A CB -0.838 18.381 19.000 0.364 0.000 0.818 249 A HN 0.384 nan 8.150 nan 0.000 0.445 250 I N -0.333 120.251 120.570 0.025 0.000 2.127 250 I HA -0.300 3.869 4.170 -0.001 0.000 0.241 250 I C 2.410 178.414 176.117 -0.187 0.000 1.075 250 I CA 1.442 62.699 61.300 -0.071 0.000 1.334 250 I CB -0.412 37.537 38.000 -0.086 0.000 1.040 250 I HN 0.308 nan 8.210 nan 0.000 0.405 251 L N 0.139 121.250 121.223 -0.187 0.000 2.083 251 L HA -0.224 4.116 4.340 -0.001 0.000 0.209 251 L C 2.489 179.300 176.870 -0.098 0.000 1.083 251 L CA 1.433 56.171 54.840 -0.170 0.000 0.752 251 L CB -0.612 41.394 42.059 -0.089 0.000 0.899 251 L HN 0.298 nan 8.230 nan 0.000 0.433 252 E N 0.102 120.274 120.200 -0.047 0.000 2.047 252 E HA -0.207 4.143 4.350 -0.001 0.000 0.191 252 E C 2.285 178.861 176.600 -0.040 0.000 0.987 252 E CA 1.052 57.439 56.400 -0.021 0.000 0.799 252 E CB 0.083 29.792 29.700 0.014 0.000 0.752 252 E HN 0.338 nan 8.360 nan 0.000 0.449 253 I N 0.851 121.395 120.570 -0.043 0.000 2.179 253 I HA -0.249 3.921 4.170 -0.001 0.000 0.242 253 I C 2.543 178.624 176.117 -0.060 0.000 1.088 253 I CA 1.286 62.561 61.300 -0.042 0.000 1.357 253 I CB -0.976 36.999 38.000 -0.041 0.000 1.051 253 I HN 0.133 nan 8.210 nan 0.000 0.409 254 R N 1.009 121.444 120.500 -0.108 0.000 2.105 254 R HA -0.248 4.092 4.340 -0.001 0.000 0.239 254 R C 2.185 178.392 176.300 -0.154 0.000 1.135 254 R CA 1.911 57.938 56.100 -0.121 0.000 0.967 254 R CB -0.087 30.056 30.300 -0.260 0.000 0.861 254 R HN 0.328 nan 8.270 nan 0.000 0.442 255 E N 0.148 120.270 120.200 -0.130 0.000 2.033 255 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 255 E C 1.768 178.278 176.600 -0.150 0.000 1.011 255 E CA 2.085 58.412 56.400 -0.121 0.000 0.815 255 E CB -0.517 29.138 29.700 -0.074 0.000 0.755 255 E HN 0.184 nan 8.360 nan 0.000 0.451 256 V N -0.180 119.666 119.914 -0.113 0.000 2.591 256 V HA 0.040 4.160 4.120 -0.001 0.000 0.249 256 V C 2.027 178.030 176.094 -0.152 0.000 1.053 256 V CA 1.869 64.102 62.300 -0.111 0.000 1.068 256 V CB -0.281 31.524 31.823 -0.030 0.000 0.689 256 V HN 0.463 nan 8.190 nan 0.000 0.462 257 A N 0.383 123.139 122.820 -0.106 0.000 1.930 257 A HA -0.089 4.230 4.320 -0.001 0.000 0.215 257 A C 2.496 179.819 177.584 -0.436 0.000 1.176 257 A CA 1.791 53.805 52.037 -0.038 0.000 0.632 257 A CB -0.871 18.198 19.000 0.116 0.000 0.819 257 A HN 0.869 nan 8.150 nan 0.000 0.445 258 S N 1.880 117.142 115.700 -0.730 0.000 2.393 258 S HA -0.392 4.078 4.470 -0.001 0.000 0.234 258 S C 1.868 175.878 174.600 -0.984 0.000 1.064 258 S CA 2.093 59.516 58.200 -1.296 0.000 1.088 258 S CB -0.808 62.016 63.200 -0.626 0.000 0.939 258 S HN 0.824 nan 8.310 nan 0.000 0.448 259 K N 0.236 120.232 120.400 -0.674 0.000 2.280 259 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 259 K C 1.314 177.651 176.600 -0.438 0.000 1.047 259 K CA 1.414 57.371 56.287 -0.549 0.000 0.942 259 K CB -0.512 31.618 32.500 -0.616 0.000 0.739 259 K HN 0.524 nan 8.250 nan 0.000 0.457 260 Y N 0.090 120.294 120.300 -0.160 0.000 2.482 260 Y HA 0.134 4.684 4.550 -0.001 0.000 0.270 260 Y C 0.021 175.992 175.900 0.117 0.000 1.152 260 Y CA -1.016 57.074 58.100 -0.017 0.000 1.292 260 Y CB -0.310 38.152 38.460 0.004 0.000 1.070 260 Y HN -0.106 nan 8.280 nan 0.000 0.528 261 Y N 2.212 122.557 120.300 0.076 0.000 2.729 261 Y HA 0.062 4.612 4.550 -0.001 0.000 0.331 261 Y C 0.580 176.499 175.900 0.032 0.000 1.208 261 Y CA -0.903 57.222 58.100 0.043 0.000 1.521 261 Y CB -0.430 38.041 38.460 0.017 0.000 1.233 261 Y HN 0.126 nan 8.280 nan 0.000 0.539 262 E N 0.938 121.244 120.200 0.176 0.000 2.324 262 E HA 0.099 4.449 4.350 -0.001 0.000 0.271 262 E C 0.026 176.664 176.600 0.062 0.000 1.028 262 E CA -0.037 56.418 56.400 0.092 0.000 0.890 262 E CB 0.183 29.914 29.700 0.051 0.000 1.004 262 E HN 0.372 nan 8.360 nan 0.000 0.431 263 T N 5.586 120.169 114.554 0.047 0.000 2.800 263 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 263 T C 1.005 175.705 174.700 0.001 0.000 0.939 263 T CA -0.421 61.695 62.100 0.027 0.000 1.199 263 T CB -0.551 68.329 68.868 0.020 0.000 0.899 263 T HN 0.317 nan 8.240 nan 0.000 0.555 264 I N 0.000 120.559 120.570 -0.018 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 264 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494