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 2fli_1_F DATA FIRST_RESID 3 DATA SEQUENCE TLKIAPSILA ADYANFASEL ARIEETDAEY VHIDIMDGQF VPNISFGADV DATA SEQUENCE VASMRKHSKL VFDCHLMVVD PERYVEAFAQ AGADIMTIHT ESTRHIHGAL DATA SEQUENCE QKIKAAGMKA GVVINPGTPA TALEPLLDLV DQVLIMTVNP GFGGQAFIPE DATA SEQUENCE CLEKVATVAK WRDEKGLSFD IEVDGGVDNK TIRACYEAGA NVFVAGSYLF DATA SEQUENCE KASDLVSQVQ TLRTAL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.710 174.700 0.017 0.000 1.109 3 T CA 0.000 62.114 62.100 0.023 0.000 1.349 3 T CB 0.000 68.878 68.868 0.016 0.000 0.612 4 L N 1.890 123.136 121.223 0.038 0.000 2.319 4 L HA 0.557 4.896 4.340 -0.000 0.000 0.280 4 L C 0.360 177.250 176.870 0.033 0.000 1.099 4 L CA -0.472 54.417 54.840 0.082 0.000 0.828 4 L CB 0.638 42.776 42.059 0.132 0.000 1.150 4 L HN 0.588 nan 8.230 nan 0.000 0.442 5 K N 4.106 124.492 120.400 -0.023 0.000 2.318 5 K HA 0.641 4.961 4.320 -0.000 0.000 0.249 5 K C -1.137 175.456 176.600 -0.012 0.000 0.942 5 K CA -0.845 55.369 56.287 -0.120 0.000 0.808 5 K CB 2.812 35.051 32.500 -0.435 0.000 1.189 5 K HN 0.317 nan 8.250 nan 0.000 0.428 6 I N 1.865 122.436 120.570 0.000 0.000 2.378 6 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 6 I C -0.436 175.723 176.117 0.070 0.000 0.992 6 I CA -0.627 60.724 61.300 0.085 0.000 1.154 6 I CB 1.392 39.443 38.000 0.084 0.000 1.315 6 I HN 0.732 nan 8.210 nan 0.000 0.448 7 A N 8.842 131.731 122.820 0.116 0.000 2.536 7 A HA 0.689 5.009 4.320 -0.000 0.000 0.329 7 A C -2.590 175.136 177.584 0.236 0.000 1.321 7 A CA -1.399 50.763 52.037 0.209 0.000 0.804 7 A CB 0.270 19.426 19.000 0.260 0.000 1.126 7 A HN 0.362 nan 8.150 nan 0.000 0.480 8 P HA 0.046 nan 4.420 nan 0.000 0.266 8 P C 0.142 177.679 177.300 0.395 0.000 1.195 8 P CA 0.446 63.725 63.100 0.298 0.000 0.768 8 P CB 0.880 32.735 31.700 0.259 0.000 0.838 9 S N 2.874 118.836 115.700 0.437 0.000 2.422 9 S HA 0.193 4.663 4.470 -0.000 0.000 0.298 9 S C 1.201 176.002 174.600 0.335 0.000 1.118 9 S CA -0.512 57.935 58.200 0.412 0.000 1.083 9 S CB -0.514 62.911 63.200 0.374 0.000 0.971 9 S HN 0.308 nan 8.310 nan 0.000 0.478 10 I N 6.614 127.337 120.570 0.255 0.000 2.700 10 I HA -0.059 4.111 4.170 -0.000 0.000 0.261 10 I C 1.783 178.063 176.117 0.271 0.000 1.219 10 I CA 0.755 62.141 61.300 0.143 0.000 1.463 10 I CB -0.182 37.867 38.000 0.080 0.000 1.092 10 I HN 0.680 nan 8.210 nan 0.000 0.452 11 L N 0.648 122.097 121.223 0.377 0.000 2.127 11 L HA -0.114 4.226 4.340 -0.000 0.000 0.211 11 L C 2.166 179.233 176.870 0.328 0.000 1.089 11 L CA 2.244 57.384 54.840 0.499 0.000 0.757 11 L CB -1.261 41.008 42.059 0.349 0.000 0.899 11 L HN 0.376 nan 8.230 nan 0.000 0.434 12 A N -1.050 121.815 122.820 0.074 0.000 2.251 12 A HA 0.461 4.781 4.320 -0.000 0.000 0.209 12 A C 1.286 178.571 177.584 -0.497 0.000 1.187 12 A CA 0.468 52.452 52.037 -0.088 0.000 0.823 12 A CB -0.392 18.686 19.000 0.130 0.000 0.846 12 A HN 0.437 nan 8.150 nan 0.000 0.486 13 A N -0.089 122.254 122.820 -0.794 0.000 2.257 13 A HA 0.466 4.786 4.320 -0.000 0.000 0.290 13 A C -0.222 177.032 177.584 -0.551 0.000 1.201 13 A CA -0.178 51.294 52.037 -0.941 0.000 0.863 13 A CB 0.041 18.506 19.000 -0.892 0.000 1.256 13 A HN 0.199 nan 8.150 nan 0.000 0.506 14 D N -0.827 119.344 120.400 -0.382 0.000 2.352 14 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 14 D C 0.226 176.252 176.300 -0.458 0.000 1.224 14 D CA -0.036 53.739 54.000 -0.375 0.000 0.879 14 D CB -0.108 40.570 40.800 -0.203 0.000 1.057 14 D HN 0.346 nan 8.370 nan 0.000 0.491 15 Y N 2.613 122.586 120.300 -0.544 0.000 2.315 15 Y HA -0.058 4.491 4.550 -0.000 0.000 0.288 15 Y C 2.342 177.709 175.900 -0.888 0.000 1.154 15 Y CA 0.833 58.307 58.100 -1.043 0.000 1.229 15 Y CB -0.944 37.232 38.460 -0.473 0.000 0.980 15 Y HN 0.556 nan 8.280 nan 0.000 0.540 16 A N -0.470 122.168 122.820 -0.304 0.000 2.235 16 A HA 0.006 4.326 4.320 -0.000 0.000 0.208 16 A C 0.805 178.280 177.584 -0.183 0.000 1.172 16 A CA 0.588 52.511 52.037 -0.191 0.000 0.786 16 A CB -0.373 18.562 19.000 -0.108 0.000 0.804 16 A HN 0.365 nan 8.150 nan 0.000 0.479 17 N N -1.077 117.470 118.700 -0.255 0.000 2.636 17 N HA 0.160 4.900 4.740 -0.000 0.000 0.287 17 N C -0.418 175.034 175.510 -0.097 0.000 1.817 17 N CA -0.221 52.745 53.050 -0.139 0.000 0.842 17 N CB 0.347 38.781 38.487 -0.088 0.000 1.353 17 N HN 0.160 nan 8.380 nan 0.000 0.500 18 F N 1.860 121.772 119.950 -0.063 0.000 2.154 18 F HA -0.182 4.345 4.527 -0.000 0.000 0.301 18 F C 2.511 178.251 175.800 -0.101 0.000 1.087 18 F CA 1.361 59.312 58.000 -0.082 0.000 1.274 18 F CB -0.419 38.508 39.000 -0.123 0.000 1.009 18 F HN 0.284 nan 8.300 nan 0.000 0.485 19 A N 0.158 122.966 122.820 -0.020 0.000 1.841 19 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 19 A C 2.437 180.001 177.584 -0.033 0.000 1.199 19 A CA 2.819 54.715 52.037 -0.235 0.000 0.621 19 A CB -1.435 17.254 19.000 -0.518 0.000 0.835 19 A HN 0.417 nan 8.150 nan 0.000 0.445 20 S N -0.516 115.177 115.700 -0.012 0.000 2.399 20 S HA -0.172 4.298 4.470 -0.000 0.000 0.231 20 S C 1.634 176.285 174.600 0.085 0.000 1.022 20 S CA 1.431 59.651 58.200 0.035 0.000 0.983 20 S CB -0.418 62.792 63.200 0.018 0.000 0.803 20 S HN 0.550 nan 8.310 nan 0.000 0.480 21 E N 1.647 121.913 120.200 0.111 0.000 2.072 21 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 21 E C 2.155 178.897 176.600 0.236 0.000 0.985 21 E CA 0.901 57.420 56.400 0.198 0.000 0.801 21 E CB -0.462 29.351 29.700 0.188 0.000 0.750 21 E HN 0.570 nan 8.360 nan 0.000 0.452 22 L N 0.446 121.790 121.223 0.202 0.000 2.141 22 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 22 L C 2.529 179.506 176.870 0.179 0.000 1.094 22 L CA 0.889 55.854 54.840 0.209 0.000 0.763 22 L CB -0.493 41.697 42.059 0.217 0.000 0.908 22 L HN 0.048 nan 8.230 nan 0.000 0.437 23 A N 0.385 123.293 122.820 0.147 0.000 1.902 23 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 23 A C 2.388 180.032 177.584 0.101 0.000 1.181 23 A CA 1.452 53.560 52.037 0.117 0.000 0.623 23 A CB -0.426 18.630 19.000 0.095 0.000 0.818 23 A HN 0.323 nan 8.150 nan 0.000 0.443 24 R N -0.490 120.073 120.500 0.106 0.000 2.081 24 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 24 R C 1.989 178.326 176.300 0.063 0.000 1.131 24 R CA 1.658 57.803 56.100 0.074 0.000 0.960 24 R CB -0.538 29.811 30.300 0.082 0.000 0.856 24 R HN 0.576 nan 8.270 nan 0.000 0.436 25 I N 0.607 121.243 120.570 0.110 0.000 2.286 25 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 25 I C 2.063 178.238 176.117 0.097 0.000 1.115 25 I CA 1.321 62.684 61.300 0.105 0.000 1.392 25 I CB -0.228 37.883 38.000 0.185 0.000 1.065 25 I HN 0.202 nan 8.210 nan 0.000 0.418 26 E N 0.676 120.942 120.200 0.109 0.000 2.338 26 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 26 E C 1.798 178.439 176.600 0.067 0.000 1.007 26 E CA 0.619 57.077 56.400 0.097 0.000 0.849 26 E CB 0.139 29.901 29.700 0.103 0.000 0.774 26 E HN 0.478 nan 8.360 nan 0.000 0.506 27 E N -0.007 120.224 120.200 0.053 0.000 2.358 27 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 27 E C 1.099 177.712 176.600 0.023 0.000 1.010 27 E CA 0.859 57.280 56.400 0.034 0.000 0.856 27 E CB 0.149 29.863 29.700 0.023 0.000 0.795 27 E HN 0.246 nan 8.360 nan 0.000 0.504 28 T N -0.022 114.546 114.554 0.024 0.000 2.833 28 T HA 0.061 4.411 4.350 -0.000 0.000 0.292 28 T C 0.641 175.359 174.700 0.030 0.000 1.031 28 T CA -0.384 61.724 62.100 0.014 0.000 0.937 28 T CB 1.022 69.892 68.868 0.003 0.000 1.256 28 T HN -0.083 nan 8.240 nan 0.000 0.551 29 D N -0.817 119.600 120.400 0.027 0.000 2.388 29 D HA 0.298 4.938 4.640 -0.000 0.000 0.221 29 D C 0.614 176.944 176.300 0.050 0.000 1.133 29 D CA -0.524 53.497 54.000 0.035 0.000 0.831 29 D CB -0.724 40.089 40.800 0.022 0.000 0.962 29 D HN 0.773 nan 8.370 nan 0.000 0.502 30 A N 1.262 124.119 122.820 0.062 0.000 2.477 30 A HA 0.273 4.593 4.320 -0.000 0.000 0.246 30 A C 1.300 178.959 177.584 0.124 0.000 1.078 30 A CA -0.289 51.799 52.037 0.086 0.000 0.770 30 A CB 0.425 19.486 19.000 0.101 0.000 1.011 30 A HN 0.277 nan 8.150 nan 0.000 0.494 31 E N 1.027 121.312 120.200 0.142 0.000 2.460 31 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 31 E C -0.746 176.141 176.600 0.477 0.000 1.011 31 E CA 0.434 56.975 56.400 0.235 0.000 0.912 31 E CB 0.063 29.873 29.700 0.183 0.000 0.953 31 E HN 0.603 nan 8.360 nan 0.000 0.494 32 Y N 0.132 120.511 120.300 0.131 0.000 2.598 32 Y HA 0.516 5.066 4.550 -0.000 0.000 0.340 32 Y C -0.164 175.841 175.900 0.175 0.000 1.038 32 Y CA -2.235 55.959 58.100 0.158 0.000 1.100 32 Y CB 2.211 40.761 38.460 0.151 0.000 1.281 32 Y HN -0.318 nan 8.280 nan 0.000 0.488 33 V N 1.997 122.103 119.914 0.320 0.000 2.380 33 V HA 0.186 4.306 4.120 -0.000 0.000 0.286 33 V C -0.899 175.281 176.094 0.143 0.000 1.015 33 V CA -0.857 61.562 62.300 0.197 0.000 0.834 33 V CB 0.846 32.701 31.823 0.053 0.000 1.009 33 V HN 0.717 nan 8.190 nan 0.000 0.428 34 H N 5.400 124.554 119.070 0.139 0.000 2.742 34 H HA 0.544 5.100 4.556 -0.000 0.000 0.302 34 H C -0.446 174.930 175.328 0.079 0.000 1.069 34 H CA -0.053 56.072 56.048 0.129 0.000 1.446 34 H CB 0.638 30.512 29.762 0.187 0.000 1.462 34 H HN 0.588 nan 8.280 nan 0.000 0.499 35 I N 5.234 125.615 120.570 -0.314 0.000 2.382 35 I HA 0.151 4.321 4.170 -0.000 0.000 0.285 35 I C -0.528 175.505 176.117 -0.140 0.000 1.007 35 I CA -0.736 60.466 61.300 -0.163 0.000 1.142 35 I CB 1.339 39.195 38.000 -0.241 0.000 1.289 35 I HN 0.524 nan 8.210 nan 0.000 0.453 36 D N 7.539 127.964 120.400 0.041 0.000 2.347 36 D HA 0.284 4.924 4.640 -0.000 0.000 0.235 36 D C -0.090 176.113 176.300 -0.162 0.000 1.149 36 D CA -0.171 53.800 54.000 -0.049 0.000 0.850 36 D CB 1.862 42.685 40.800 0.039 0.000 1.061 36 D HN 0.208 nan 8.370 nan 0.000 0.487 37 I N 3.418 123.871 120.570 -0.195 0.000 2.304 37 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 37 I C 0.451 176.432 176.117 -0.227 0.000 1.018 37 I CA -0.211 60.970 61.300 -0.199 0.000 1.260 37 I CB 0.355 38.262 38.000 -0.156 0.000 1.390 37 I HN 0.166 nan 8.210 nan 0.000 0.475 38 M N 5.791 125.245 119.600 -0.244 0.000 2.321 38 M HA 0.282 4.762 4.480 -0.000 0.000 0.315 38 M C 0.087 176.325 176.300 -0.104 0.000 1.052 38 M CA -0.625 54.585 55.300 -0.150 0.000 0.936 38 M CB 2.487 34.998 32.600 -0.148 0.000 1.639 38 M HN 0.458 nan 8.290 nan 0.000 0.433 39 D N 0.463 120.845 120.400 -0.029 0.000 2.395 39 D HA 0.189 4.829 4.640 -0.000 0.000 0.213 39 D C 1.094 177.408 176.300 0.023 0.000 1.110 39 D CA 0.398 54.401 54.000 0.004 0.000 0.835 39 D CB 0.304 41.138 40.800 0.056 0.000 0.965 39 D HN 0.952 nan 8.370 nan 0.000 0.505 40 G N 0.354 109.163 108.800 0.015 0.000 2.184 40 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 40 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 40 G C 1.056 175.973 174.900 0.028 0.000 0.975 40 G CA 0.720 45.830 45.100 0.016 0.000 0.642 40 G HN 0.378 nan 8.290 nan 0.000 0.536 41 Q N -1.428 118.405 119.800 0.055 0.000 2.606 41 Q HA 0.343 4.683 4.340 -0.000 0.000 0.215 41 Q C 2.101 178.144 176.000 0.072 0.000 0.908 41 Q CA 0.738 56.579 55.803 0.063 0.000 0.908 41 Q CB -0.482 28.310 28.738 0.089 0.000 1.120 41 Q HN 0.523 nan 8.270 nan 0.000 0.628 42 F N 2.169 122.092 119.950 -0.045 0.000 2.134 42 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 42 F C 1.041 176.783 175.800 -0.096 0.000 1.097 42 F CA 0.585 58.535 58.000 -0.083 0.000 1.264 42 F CB 0.373 39.301 39.000 -0.121 0.000 1.001 42 F HN -0.108 nan 8.300 nan 0.000 0.479 43 V N -3.859 116.038 119.914 -0.028 0.000 3.001 43 V HA 0.427 4.547 4.120 -0.000 0.000 0.314 43 V C -1.953 174.128 176.094 -0.023 0.000 1.099 43 V CA -1.575 60.674 62.300 -0.084 0.000 0.989 43 V CB 1.190 32.994 31.823 -0.031 0.000 1.040 43 V HN -0.167 nan 8.190 nan 0.000 0.434 44 P HA -0.048 nan 4.420 nan 0.000 0.222 44 P C 0.056 177.365 177.300 0.015 0.000 1.147 44 P CA 0.986 64.091 63.100 0.008 0.000 0.790 44 P CB 0.152 31.864 31.700 0.020 0.000 0.780 45 N N 0.141 118.854 118.700 0.022 0.000 2.483 45 N HA 0.391 5.131 4.740 -0.000 0.000 0.285 45 N C -0.059 175.434 175.510 -0.028 0.000 1.210 45 N CA -0.698 52.355 53.050 0.006 0.000 0.931 45 N CB 1.391 39.892 38.487 0.023 0.000 1.220 45 N HN -0.048 nan 8.380 nan 0.000 0.542 46 I N 0.628 121.169 120.570 -0.049 0.000 2.378 46 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 46 I C 1.188 177.202 176.117 -0.172 0.000 0.992 46 I CA -0.243 61.003 61.300 -0.090 0.000 1.154 46 I CB 1.614 39.584 38.000 -0.051 0.000 1.315 46 I HN 0.601 nan 8.210 nan 0.000 0.448 47 S N 6.166 121.662 115.700 -0.340 0.000 2.650 47 S HA 0.465 4.935 4.470 -0.000 0.000 0.182 47 S C -0.048 174.187 174.600 -0.608 0.000 0.832 47 S CA 0.128 57.909 58.200 -0.697 0.000 0.860 47 S CB 0.168 62.620 63.200 -1.247 0.000 0.818 47 S HN 0.486 nan 8.310 nan 0.000 0.600 48 F N -0.741 119.141 119.950 -0.114 0.000 2.719 48 F HA 0.864 5.391 4.527 -0.000 0.000 0.309 48 F C 0.090 175.832 175.800 -0.098 0.000 1.138 48 F CA -1.137 56.796 58.000 -0.113 0.000 0.943 48 F CB 0.737 39.647 39.000 -0.150 0.000 1.304 48 F HN 0.508 nan 8.300 nan 0.000 0.445 49 G N -0.099 108.776 108.800 0.125 0.000 2.828 49 G HA2 0.563 4.523 3.960 -0.000 0.000 0.244 49 G HA3 0.563 4.523 3.960 -0.000 0.000 0.244 49 G C 0.578 175.424 174.900 -0.091 0.000 1.365 49 G CA -0.524 44.579 45.100 0.005 0.000 1.041 49 G HN 1.088 nan 8.290 nan 0.000 0.560 50 A N -0.610 121.950 122.820 -0.433 0.000 1.940 50 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 50 A C 1.907 179.276 177.584 -0.358 0.000 1.176 50 A CA 2.330 53.888 52.037 -0.799 0.000 0.631 50 A CB -0.479 17.846 19.000 -1.125 0.000 0.814 50 A HN 0.459 nan 8.150 nan 0.000 0.446 51 D N -0.561 119.710 120.400 -0.215 0.000 2.178 51 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 51 D C 2.002 178.244 176.300 -0.096 0.000 0.974 51 D CA 1.076 55.003 54.000 -0.123 0.000 0.841 51 D CB -0.185 40.571 40.800 -0.073 0.000 0.953 51 D HN 0.223 nan 8.370 nan 0.000 0.478 52 V N 0.361 120.213 119.914 -0.104 0.000 2.358 52 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 52 V C 2.565 178.525 176.094 -0.224 0.000 1.047 52 V CA 0.891 63.098 62.300 -0.155 0.000 1.035 52 V CB -0.240 31.474 31.823 -0.182 0.000 0.658 52 V HN 0.060 nan 8.190 nan 0.000 0.452 53 V N 0.369 120.184 119.914 -0.165 0.000 2.427 53 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 53 V C 2.712 178.834 176.094 0.048 0.000 1.051 53 V CA 1.824 64.079 62.300 -0.076 0.000 1.048 53 V CB -1.124 30.743 31.823 0.073 0.000 0.666 53 V HN 0.551 nan 8.190 nan 0.000 0.456 54 A N 0.974 123.780 122.820 -0.024 0.000 1.883 54 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 54 A C 2.536 180.130 177.584 0.017 0.000 1.186 54 A CA 2.540 54.571 52.037 -0.010 0.000 0.624 54 A CB -0.841 18.125 19.000 -0.056 0.000 0.822 54 A HN 0.704 nan 8.150 nan 0.000 0.444 55 S N -1.056 114.651 115.700 0.012 0.000 2.453 55 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 55 S C 1.861 176.553 174.600 0.153 0.000 1.005 55 S CA 1.392 59.630 58.200 0.062 0.000 0.949 55 S CB -0.465 62.768 63.200 0.055 0.000 0.774 55 S HN 0.503 nan 8.310 nan 0.000 0.510 56 M N 0.475 120.146 119.600 0.118 0.000 2.349 56 M HA 0.160 4.640 4.480 -0.000 0.000 0.266 56 M C 2.398 178.923 176.300 0.375 0.000 1.076 56 M CA 0.766 56.195 55.300 0.215 0.000 1.126 56 M CB -0.141 32.461 32.600 0.003 0.000 1.392 56 M HN 0.243 nan 8.290 nan 0.000 0.440 57 R N 2.117 122.761 120.500 0.240 0.000 2.096 57 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 57 R C 1.821 178.032 176.300 -0.149 0.000 1.139 57 R CA 1.986 58.021 56.100 -0.108 0.000 0.952 57 R CB -0.480 29.731 30.300 -0.148 0.000 0.854 57 R HN 0.461 nan 8.270 nan 0.000 0.436 58 K N -1.422 118.898 120.400 -0.134 0.000 2.504 58 K HA -0.080 4.240 4.320 -0.000 0.000 0.195 58 K C 0.501 176.919 176.600 -0.302 0.000 1.036 58 K CA 1.256 57.399 56.287 -0.240 0.000 0.984 58 K CB -0.022 32.300 32.500 -0.296 0.000 0.788 58 K HN 0.367 nan 8.250 nan 0.000 0.488 59 H N 0.141 119.237 119.070 0.044 0.000 2.520 59 H HA 0.237 4.792 4.556 -0.000 0.000 0.284 59 H C -0.401 174.989 175.328 0.102 0.000 1.037 59 H CA -0.054 56.039 56.048 0.075 0.000 1.168 59 H CB 0.821 30.643 29.762 0.100 0.000 1.497 59 H HN 0.151 nan 8.280 nan 0.000 0.547 60 S N 0.184 115.970 115.700 0.142 0.000 2.533 60 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 60 S C -0.004 174.598 174.600 0.003 0.000 1.143 60 S CA -0.730 57.559 58.200 0.149 0.000 0.891 60 S CB 1.528 64.951 63.200 0.371 0.000 1.105 60 S HN 0.225 nan 8.310 nan 0.000 0.468 61 K N 2.862 123.283 120.400 0.035 0.000 2.373 61 K HA 0.367 4.687 4.320 -0.000 0.000 0.202 61 K C 0.127 176.741 176.600 0.024 0.000 1.025 61 K CA -0.037 56.244 56.287 -0.010 0.000 1.115 61 K CB 0.183 32.689 32.500 0.010 0.000 0.858 61 K HN 0.472 nan 8.250 nan 0.000 0.525 62 L N 0.942 122.225 121.223 0.100 0.000 2.479 62 L HA 0.198 4.538 4.340 -0.000 0.000 0.249 62 L C 0.411 177.369 176.870 0.146 0.000 1.178 62 L CA -0.923 54.014 54.840 0.162 0.000 0.811 62 L CB 0.663 42.871 42.059 0.248 0.000 1.187 62 L HN -0.213 nan 8.230 nan 0.000 0.480 63 V N 1.198 121.192 119.914 0.133 0.000 2.470 63 V HA 0.042 4.162 4.120 -0.000 0.000 0.276 63 V C -0.106 176.060 176.094 0.120 0.000 1.040 63 V CA -0.136 62.149 62.300 -0.025 0.000 1.008 63 V CB 0.186 31.775 31.823 -0.390 0.000 0.990 63 V HN 0.254 nan 8.190 nan 0.000 0.477 64 F N 3.749 123.618 119.950 -0.135 0.000 2.434 64 F HA 0.243 4.770 4.527 -0.000 0.000 0.358 64 F C 0.612 176.326 175.800 -0.144 0.000 1.136 64 F CA -1.266 56.680 58.000 -0.090 0.000 1.157 64 F CB 0.470 39.445 39.000 -0.043 0.000 1.167 64 F HN 0.545 nan 8.300 nan 0.000 0.539 65 D N 3.730 124.108 120.400 -0.038 0.000 2.499 65 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 65 D C -0.795 175.418 176.300 -0.144 0.000 1.124 65 D CA -0.187 53.769 54.000 -0.073 0.000 0.938 65 D CB -0.004 40.837 40.800 0.067 0.000 1.014 65 D HN 0.292 nan 8.370 nan 0.000 0.517 66 C N 3.824 123.037 119.300 -0.144 0.000 2.482 66 C HA 0.258 4.718 4.460 -0.000 0.000 0.378 66 C C 0.353 175.220 174.990 -0.205 0.000 1.284 66 C CA -0.688 58.193 59.018 -0.228 0.000 1.826 66 C CB -0.673 26.904 27.740 -0.272 0.000 2.473 66 C HN 0.582 nan 8.230 nan 0.000 0.562 67 H N 3.257 122.116 119.070 -0.351 0.000 2.581 67 H HA 0.439 4.994 4.556 -0.000 0.000 0.308 67 H C -1.163 174.047 175.328 -0.198 0.000 1.040 67 H CA -0.981 54.933 56.048 -0.224 0.000 1.231 67 H CB 0.508 30.193 29.762 -0.128 0.000 1.396 67 H HN 0.517 nan 8.280 nan 0.000 0.467 68 L N 6.577 127.731 121.223 -0.115 0.000 2.282 68 L HA 0.193 4.533 4.340 -0.000 0.000 0.287 68 L C 0.146 176.874 176.870 -0.237 0.000 1.075 68 L CA 0.290 54.986 54.840 -0.241 0.000 0.839 68 L CB 0.692 42.599 42.059 -0.254 0.000 1.219 68 L HN 0.739 nan 8.230 nan 0.000 0.434 69 M N 5.254 124.664 119.600 -0.317 0.000 3.512 69 M HA 0.346 4.826 4.480 -0.000 0.000 0.231 69 M C -0.611 175.587 176.300 -0.170 0.000 1.345 69 M CA -0.328 54.795 55.300 -0.296 0.000 1.504 69 M CB 0.194 32.750 32.600 -0.074 0.000 1.074 69 M HN 0.368 nan 8.290 nan 0.000 0.615 70 V N -0.697 119.039 119.914 -0.296 0.000 3.007 70 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 70 V C -0.133 175.915 176.094 -0.076 0.000 1.120 70 V CA -1.202 61.064 62.300 -0.057 0.000 0.980 70 V CB 1.681 33.522 31.823 0.029 0.000 1.033 70 V HN 0.276 nan 8.190 nan 0.000 0.429 71 V N 0.337 120.305 119.914 0.090 0.000 2.775 71 V HA 0.480 4.600 4.120 -0.000 0.000 0.299 71 V C 0.269 176.407 176.094 0.073 0.000 1.062 71 V CA 0.074 62.430 62.300 0.094 0.000 1.063 71 V CB 0.524 32.428 31.823 0.136 0.000 0.994 71 V HN 1.134 nan 8.190 nan 0.000 0.483 72 D N 2.673 123.101 120.400 0.046 0.000 2.735 72 D HA -0.131 4.509 4.640 -0.000 0.000 0.235 72 D C -1.416 174.904 176.300 0.033 0.000 1.175 72 D CA 0.969 54.988 54.000 0.031 0.000 0.683 72 D CB -0.743 40.066 40.800 0.015 0.000 1.008 72 D HN 0.763 nan 8.370 nan 0.000 0.416 73 P HA -0.204 nan 4.420 nan 0.000 0.222 73 P C 1.440 178.793 177.300 0.089 0.000 1.147 73 P CA 1.166 64.329 63.100 0.107 0.000 0.790 73 P CB 0.284 31.997 31.700 0.021 0.000 0.780 74 E N 1.912 122.130 120.200 0.031 0.000 2.209 74 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 74 E C 1.887 178.479 176.600 -0.013 0.000 0.993 74 E CA 0.980 57.391 56.400 0.018 0.000 0.819 74 E CB -1.105 28.601 29.700 0.010 0.000 0.745 74 E HN 0.465 nan 8.360 nan 0.000 0.477 75 R N 0.020 120.456 120.500 -0.106 0.000 2.316 75 R HA -0.049 4.291 4.340 -0.000 0.000 0.202 75 R C 0.761 176.904 176.300 -0.261 0.000 1.029 75 R CA 0.852 56.815 56.100 -0.228 0.000 1.018 75 R CB -0.471 29.604 30.300 -0.376 0.000 0.888 75 R HN 0.266 nan 8.270 nan 0.000 0.471 76 Y N -0.294 120.069 120.300 0.105 0.000 2.481 76 Y HA 0.157 4.707 4.550 -0.000 0.000 0.247 76 Y C 2.033 178.089 175.900 0.259 0.000 1.151 76 Y CA -0.571 57.649 58.100 0.199 0.000 1.238 76 Y CB 0.896 39.565 38.460 0.349 0.000 1.179 76 Y HN -0.191 nan 8.280 nan 0.000 0.524 77 V N 0.406 120.477 119.914 0.261 0.000 2.233 77 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 77 V C 2.348 178.549 176.094 0.179 0.000 1.050 77 V CA 2.467 64.885 62.300 0.196 0.000 1.010 77 V CB -0.356 31.524 31.823 0.096 0.000 0.637 77 V HN 0.334 nan 8.190 nan 0.000 0.444 78 E N 0.657 120.927 120.200 0.117 0.000 2.085 78 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 78 E C 2.094 178.738 176.600 0.073 0.000 0.994 78 E CA 1.855 58.300 56.400 0.075 0.000 0.801 78 E CB -0.579 29.146 29.700 0.041 0.000 0.743 78 E HN 0.519 nan 8.360 nan 0.000 0.453 79 A N -0.558 122.314 122.820 0.087 0.000 1.902 79 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 79 A C 2.108 179.620 177.584 -0.121 0.000 1.181 79 A CA 1.523 53.549 52.037 -0.019 0.000 0.623 79 A CB -0.892 18.103 19.000 -0.008 0.000 0.818 79 A HN 0.376 nan 8.150 nan 0.000 0.443 80 F N -0.180 119.809 119.950 0.065 0.000 2.293 80 F HA 0.079 4.606 4.527 -0.000 0.000 0.297 80 F C 2.700 178.518 175.800 0.031 0.000 1.089 80 F CA 0.702 58.727 58.000 0.041 0.000 1.377 80 F CB -0.292 38.730 39.000 0.036 0.000 1.051 80 F HN 0.253 nan 8.300 nan 0.000 0.511 81 A N -0.412 122.513 122.820 0.175 0.000 1.902 81 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 81 A C 2.174 179.785 177.584 0.046 0.000 1.181 81 A CA 1.353 53.447 52.037 0.096 0.000 0.623 81 A CB -0.498 18.544 19.000 0.070 0.000 0.818 81 A HN 0.261 nan 8.150 nan 0.000 0.443 82 Q N -0.665 119.149 119.800 0.022 0.000 2.172 82 Q HA 0.015 4.355 4.340 -0.000 0.000 0.200 82 Q C 2.239 178.224 176.000 -0.026 0.000 0.964 82 Q CA 1.349 57.146 55.803 -0.010 0.000 0.855 82 Q CB -0.623 28.103 28.738 -0.021 0.000 0.918 82 Q HN 0.660 nan 8.270 nan 0.000 0.444 83 A N -0.191 122.609 122.820 -0.033 0.000 2.119 83 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 83 A C 1.484 179.078 177.584 0.016 0.000 1.153 83 A CA 1.347 53.363 52.037 -0.035 0.000 0.692 83 A CB -0.178 18.759 19.000 -0.105 0.000 0.799 83 A HN 0.438 nan 8.150 nan 0.000 0.458 84 G N -2.478 106.338 108.800 0.026 0.000 2.143 84 G HA2 0.200 4.160 3.960 -0.000 0.000 0.175 84 G HA3 0.200 4.160 3.960 -0.000 0.000 0.175 84 G C 0.302 175.222 174.900 0.033 0.000 1.004 84 G CA 0.084 45.167 45.100 -0.029 0.000 0.671 84 G HN 1.481 nan 8.290 nan 0.000 0.512 85 A N 0.100 123.024 122.820 0.173 0.000 2.511 85 A HA 0.538 4.858 4.320 -0.000 0.000 0.242 85 A C 1.120 178.759 177.584 0.092 0.000 1.069 85 A CA 0.944 53.114 52.037 0.221 0.000 0.763 85 A CB 0.321 19.476 19.000 0.259 0.000 1.001 85 A HN 0.236 nan 8.150 nan 0.000 0.498 86 D N 1.050 121.489 120.400 0.065 0.000 2.323 86 D HA 0.176 4.815 4.640 -0.000 0.000 0.218 86 D C 0.244 176.527 176.300 -0.029 0.000 0.973 86 D CA 1.119 55.112 54.000 -0.012 0.000 0.890 86 D CB 0.300 41.066 40.800 -0.057 0.000 1.011 86 D HN 0.558 nan 8.370 nan 0.000 0.499 87 I N 0.753 121.299 120.570 -0.039 0.000 2.608 87 I HA 0.339 4.509 4.170 -0.000 0.000 0.295 87 I C -0.709 175.376 176.117 -0.053 0.000 1.049 87 I CA -0.598 60.672 61.300 -0.051 0.000 1.063 87 I CB 2.902 40.854 38.000 -0.079 0.000 1.248 87 I HN -0.271 nan 8.210 nan 0.000 0.424 88 M N 4.593 124.157 119.600 -0.059 0.000 2.093 88 M HA 0.402 4.882 4.480 -0.000 0.000 0.297 88 M C -1.366 174.878 176.300 -0.093 0.000 0.938 88 M CA -0.188 55.051 55.300 -0.101 0.000 0.920 88 M CB 1.697 34.248 32.600 -0.082 0.000 1.517 88 M HN 0.527 nan 8.290 nan 0.000 0.427 89 T N 6.098 120.592 114.554 -0.101 0.000 2.779 89 T HA 0.647 4.997 4.350 -0.000 0.000 0.280 89 T C -0.348 174.307 174.700 -0.076 0.000 0.987 89 T CA -0.540 61.502 62.100 -0.097 0.000 0.966 89 T CB 0.599 69.395 68.868 -0.120 0.000 0.933 89 T HN 0.656 nan 8.240 nan 0.000 0.442 90 I N -0.367 120.142 120.570 -0.102 0.000 2.846 90 I HA 0.580 4.750 4.170 -0.000 0.000 0.307 90 I C -0.350 175.693 176.117 -0.123 0.000 1.053 90 I CA -1.227 60.022 61.300 -0.085 0.000 1.050 90 I CB 1.757 39.717 38.000 -0.067 0.000 1.239 90 I HN 0.472 nan 8.210 nan 0.000 0.439 91 H N 2.701 121.693 119.070 -0.130 0.000 2.548 91 H HA 0.121 4.677 4.556 -0.000 0.000 0.331 91 H C 0.821 176.128 175.328 -0.035 0.000 1.093 91 H CA 0.452 56.453 56.048 -0.077 0.000 1.367 91 H CB 2.059 31.697 29.762 -0.206 0.000 1.455 91 H HN 0.851 nan 8.280 nan 0.000 0.519 92 T N 0.235 114.864 114.554 0.125 0.000 2.962 92 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 92 T C 1.031 175.806 174.700 0.126 0.000 1.088 92 T CA 1.016 63.169 62.100 0.088 0.000 1.127 92 T CB 0.014 68.923 68.868 0.068 0.000 0.883 92 T HN 0.479 nan 8.240 nan 0.000 0.493 93 E N 1.754 122.089 120.200 0.225 0.000 2.489 93 E HA 0.113 4.463 4.350 -0.000 0.000 0.193 93 E C 2.032 178.811 176.600 0.297 0.000 1.057 93 E CA 0.509 57.060 56.400 0.252 0.000 0.866 93 E CB 0.094 29.982 29.700 0.313 0.000 0.916 93 E HN 0.764 nan 8.360 nan 0.000 0.500 94 S N -1.209 114.595 115.700 0.173 0.000 2.556 94 S HA 0.122 4.592 4.470 -0.000 0.000 0.216 94 S C 0.766 175.399 174.600 0.055 0.000 0.970 94 S CA -0.009 58.231 58.200 0.066 0.000 0.912 94 S CB 0.457 63.498 63.200 -0.266 0.000 0.790 94 S HN 0.092 nan 8.310 nan 0.000 0.504 95 T N 0.207 114.793 114.554 0.054 0.000 2.840 95 T HA 0.449 4.799 4.350 -0.000 0.000 0.317 95 T C -0.443 174.256 174.700 -0.001 0.000 1.401 95 T CA -0.764 61.361 62.100 0.042 0.000 1.028 95 T CB 1.439 70.341 68.868 0.057 0.000 1.317 95 T HN 0.121 nan 8.240 nan 0.000 0.495 96 R N 0.845 121.303 120.500 -0.070 0.000 2.297 96 R HA 0.198 4.538 4.340 -0.000 0.000 0.197 96 R C 0.358 176.381 176.300 -0.461 0.000 0.943 96 R CA 0.336 56.282 56.100 -0.257 0.000 1.038 96 R CB 0.084 30.172 30.300 -0.355 0.000 0.957 96 R HN 0.481 nan 8.270 nan 0.000 0.484 97 H N -0.130 118.957 119.070 0.028 0.000 2.471 97 H HA 0.090 4.646 4.556 -0.000 0.000 0.234 97 H C 0.662 176.017 175.328 0.044 0.000 1.388 97 H CA -0.544 55.525 56.048 0.035 0.000 1.198 97 H CB 0.655 30.434 29.762 0.028 0.000 1.714 97 H HN 0.029 nan 8.280 nan 0.000 0.536 98 I N 0.750 121.378 120.570 0.096 0.000 2.264 98 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 98 I C 2.554 178.713 176.117 0.069 0.000 1.111 98 I CA 1.620 62.958 61.300 0.063 0.000 1.382 98 I CB -0.310 37.708 38.000 0.030 0.000 1.060 98 I HN 0.499 nan 8.210 nan 0.000 0.418 99 H N 0.502 119.585 119.070 0.023 0.000 2.253 99 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 99 H C 2.147 177.484 175.328 0.015 0.000 1.074 99 H CA 2.068 58.122 56.048 0.009 0.000 1.263 99 H CB -0.742 29.026 29.762 0.010 0.000 1.363 99 H HN 0.412 nan 8.280 nan 0.000 0.489 100 G N 0.101 109.059 108.800 0.264 0.000 2.442 100 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.219 100 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.219 100 G C 1.976 176.911 174.900 0.057 0.000 1.141 100 G CA 1.333 46.526 45.100 0.155 0.000 0.763 100 G HN 0.613 nan 8.290 nan 0.000 0.554 101 A N 0.590 123.443 122.820 0.055 0.000 1.902 101 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 101 A C 2.430 180.004 177.584 -0.016 0.000 1.181 101 A CA 1.325 53.376 52.037 0.022 0.000 0.623 101 A CB -0.391 18.627 19.000 0.031 0.000 0.818 101 A HN 0.366 nan 8.150 nan 0.000 0.443 102 L N -0.929 120.260 121.223 -0.055 0.000 2.093 102 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 102 L C 2.878 179.691 176.870 -0.095 0.000 1.085 102 L CA 1.391 56.172 54.840 -0.098 0.000 0.755 102 L CB -0.557 41.402 42.059 -0.167 0.000 0.904 102 L HN 0.486 nan 8.230 nan 0.000 0.435 103 Q N -0.040 119.701 119.800 -0.098 0.000 2.084 103 Q HA -0.258 4.081 4.340 -0.000 0.000 0.202 103 Q C 2.204 178.190 176.000 -0.023 0.000 0.978 103 Q CA 1.467 57.236 55.803 -0.058 0.000 0.844 103 Q CB -0.112 28.621 28.738 -0.007 0.000 0.898 103 Q HN 0.377 nan 8.270 nan 0.000 0.426 104 K N 1.086 121.479 120.400 -0.011 0.000 2.032 104 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 104 K C 1.966 178.566 176.600 0.001 0.000 1.048 104 K CA 1.199 57.486 56.287 -0.000 0.000 0.927 104 K CB -0.102 32.401 32.500 0.006 0.000 0.712 104 K HN 0.145 nan 8.250 nan 0.000 0.441 105 I N 1.029 121.595 120.570 -0.006 0.000 2.208 105 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 105 I C 2.393 178.506 176.117 -0.005 0.000 1.097 105 I CA 1.349 62.648 61.300 -0.003 0.000 1.363 105 I CB -0.173 37.815 38.000 -0.020 0.000 1.051 105 I HN 0.193 nan 8.210 nan 0.000 0.413 106 K N 0.729 121.119 120.400 -0.017 0.000 2.062 106 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 106 K C 2.236 178.834 176.600 -0.004 0.000 1.051 106 K CA 1.292 57.571 56.287 -0.014 0.000 0.941 106 K CB -0.184 32.302 32.500 -0.024 0.000 0.719 106 K HN 0.270 nan 8.250 nan 0.000 0.440 107 A N 1.228 124.046 122.820 -0.003 0.000 2.076 107 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 107 A C 2.066 179.653 177.584 0.005 0.000 1.160 107 A CA 1.737 53.775 52.037 0.002 0.000 0.653 107 A CB -0.381 18.621 19.000 0.002 0.000 0.801 107 A HN 0.328 nan 8.150 nan 0.000 0.455 108 A N -1.810 121.016 122.820 0.009 0.000 2.251 108 A HA 0.428 4.748 4.320 -0.000 0.000 0.209 108 A C 1.676 179.268 177.584 0.014 0.000 1.187 108 A CA 1.069 53.116 52.037 0.016 0.000 0.823 108 A CB -0.871 18.147 19.000 0.029 0.000 0.846 108 A HN 1.842 nan 8.150 nan 0.000 0.486 109 G N -1.459 107.346 108.800 0.008 0.000 2.136 109 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.242 109 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.242 109 G C 0.028 174.932 174.900 0.005 0.000 0.989 109 G CA 0.543 45.646 45.100 0.005 0.000 0.682 109 G HN 0.420 nan 8.290 nan 0.000 0.522 110 M N -0.351 119.253 119.600 0.007 0.000 2.664 110 M HA 0.507 4.987 4.480 -0.000 0.000 0.314 110 M C 0.109 176.407 176.300 -0.004 0.000 1.200 110 M CA -1.058 54.245 55.300 0.004 0.000 0.916 110 M CB 1.503 34.112 32.600 0.015 0.000 1.717 110 M HN -0.176 nan 8.290 nan 0.000 0.470 111 K N 1.529 121.925 120.400 -0.008 0.000 2.368 111 K HA 0.460 4.780 4.320 -0.000 0.000 0.282 111 K C -0.629 175.960 176.600 -0.018 0.000 1.035 111 K CA -0.091 56.192 56.287 -0.007 0.000 0.973 111 K CB 0.882 33.381 32.500 -0.002 0.000 0.957 111 K HN 0.783 nan 8.250 nan 0.000 0.474 112 A N 2.232 125.037 122.820 -0.025 0.000 2.274 112 A HA 0.640 4.960 4.320 -0.000 0.000 0.309 112 A C 0.302 177.851 177.584 -0.059 0.000 1.226 112 A CA -0.313 51.695 52.037 -0.048 0.000 0.853 112 A CB 0.835 19.797 19.000 -0.064 0.000 1.146 112 A HN 0.642 nan 8.150 nan 0.000 0.518 113 G N -0.024 108.733 108.800 -0.072 0.000 2.524 113 G HA2 0.576 4.536 3.960 -0.000 0.000 0.310 113 G HA3 0.576 4.536 3.960 -0.000 0.000 0.310 113 G C -1.395 173.433 174.900 -0.119 0.000 1.279 113 G CA -0.455 44.593 45.100 -0.086 0.000 0.974 113 G HN 1.285 nan 8.290 nan 0.000 0.484 114 V N 1.808 121.636 119.914 -0.144 0.000 2.656 114 V HA 0.794 4.914 4.120 -0.000 0.000 0.307 114 V C -0.865 175.122 176.094 -0.179 0.000 1.051 114 V CA -0.714 61.495 62.300 -0.153 0.000 0.893 114 V CB 1.709 33.448 31.823 -0.140 0.000 0.999 114 V HN 0.862 nan 8.190 nan 0.000 0.426 115 V N 7.697 127.469 119.914 -0.237 0.000 2.914 115 V HA 0.749 4.869 4.120 -0.000 0.000 0.314 115 V C -0.749 175.239 176.094 -0.175 0.000 1.084 115 V CA -0.522 61.603 62.300 -0.292 0.000 0.963 115 V CB 2.076 33.558 31.823 -0.568 0.000 1.025 115 V HN 0.962 nan 8.190 nan 0.000 0.432 116 I N 2.423 122.967 120.570 -0.043 0.000 2.608 116 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 116 I C -0.384 175.832 176.117 0.166 0.000 1.049 116 I CA -0.903 60.461 61.300 0.105 0.000 1.063 116 I CB 2.202 40.246 38.000 0.073 0.000 1.248 116 I HN 0.468 nan 8.210 nan 0.000 0.424 117 N N 5.020 123.865 118.700 0.241 0.000 2.399 117 N HA 0.233 4.973 4.740 -0.000 0.000 0.250 117 N C -1.856 173.698 175.510 0.074 0.000 1.272 117 N CA -1.764 51.394 53.050 0.179 0.000 0.928 117 N CB 0.422 38.984 38.487 0.127 0.000 1.158 117 N HN 0.462 nan 8.380 nan 0.000 0.463 118 P HA -0.102 nan 4.420 nan 0.000 0.216 118 P C 1.024 178.317 177.300 -0.012 0.000 1.153 118 P CA 1.535 64.625 63.100 -0.016 0.000 0.858 118 P CB 0.060 31.732 31.700 -0.046 0.000 0.789 119 G N -2.038 106.759 108.800 -0.005 0.000 2.744 119 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.211 119 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.211 119 G C 0.338 175.246 174.900 0.013 0.000 1.143 119 G CA 0.315 45.412 45.100 -0.005 0.000 0.788 119 G HN 0.223 nan 8.290 nan 0.000 0.534 120 T N 3.400 117.974 114.554 0.033 0.000 2.780 120 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 120 T C -2.237 172.491 174.700 0.046 0.000 0.949 120 T CA -0.956 61.173 62.100 0.049 0.000 1.074 120 T CB 2.123 71.039 68.868 0.080 0.000 0.910 120 T HN 0.014 nan 8.240 nan 0.000 0.501 121 P HA 0.184 nan 4.420 nan 0.000 0.271 121 P C 0.425 177.783 177.300 0.096 0.000 1.218 121 P CA -0.311 62.825 63.100 0.061 0.000 0.780 121 P CB 0.758 32.495 31.700 0.061 0.000 0.901 122 A N 2.913 125.801 122.820 0.114 0.000 2.070 122 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 122 A C 2.023 179.838 177.584 0.384 0.000 1.159 122 A CA 2.165 54.324 52.037 0.204 0.000 0.656 122 A CB -1.849 17.200 19.000 0.080 0.000 0.800 122 A HN 0.687 nan 8.150 nan 0.000 0.453 123 T N -2.105 112.628 114.554 0.298 0.000 2.849 123 T HA -0.043 4.307 4.350 -0.000 0.000 0.270 123 T C 1.798 176.551 174.700 0.088 0.000 1.066 123 T CA 1.535 63.764 62.100 0.216 0.000 1.130 123 T CB -0.563 68.384 68.868 0.131 0.000 0.864 123 T HN 0.613 nan 8.240 nan 0.000 0.481 124 A N 1.378 124.254 122.820 0.093 0.000 2.019 124 A HA 0.153 4.472 4.320 -0.000 0.000 0.219 124 A C 2.300 179.899 177.584 0.025 0.000 1.164 124 A CA 0.998 53.065 52.037 0.049 0.000 0.644 124 A CB -0.544 18.491 19.000 0.059 0.000 0.805 124 A HN 0.481 nan 8.150 nan 0.000 0.449 125 L N -0.834 120.425 121.223 0.059 0.000 2.270 125 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 125 L C 2.137 178.946 176.870 -0.101 0.000 1.104 125 L CA 1.621 56.468 54.840 0.013 0.000 0.804 125 L CB -1.491 40.633 42.059 0.108 0.000 0.937 125 L HN 0.577 nan 8.230 nan 0.000 0.450 126 E N 1.424 121.485 120.200 -0.232 0.000 2.095 126 E HA -0.227 4.122 4.350 -0.000 0.000 0.212 126 E C -0.827 175.598 176.600 -0.292 0.000 1.044 126 E CA 2.420 58.520 56.400 -0.500 0.000 0.857 126 E CB -0.730 28.651 29.700 -0.531 0.000 0.764 126 E HN 0.280 nan 8.360 nan 0.000 0.462 127 P HA -0.024 nan 4.420 nan 0.000 0.249 127 P C 0.156 177.437 177.300 -0.032 0.000 1.241 127 P CA 0.540 63.591 63.100 -0.083 0.000 0.781 127 P CB 0.355 32.033 31.700 -0.037 0.000 1.088 128 L N -1.368 119.802 121.223 -0.088 0.000 2.693 128 L HA 0.125 4.465 4.340 -0.000 0.000 0.235 128 L C 2.106 178.870 176.870 -0.176 0.000 1.127 128 L CA 0.368 55.138 54.840 -0.116 0.000 0.914 128 L CB -1.047 40.937 42.059 -0.125 0.000 1.193 128 L HN -0.125 nan 8.230 nan 0.000 0.502 129 L N 0.106 121.225 121.223 -0.173 0.000 2.083 129 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 129 L C 1.662 178.482 176.870 -0.082 0.000 1.083 129 L CA 1.560 56.278 54.840 -0.204 0.000 0.752 129 L CB -1.239 40.798 42.059 -0.037 0.000 0.899 129 L HN 0.276 nan 8.230 nan 0.000 0.433 130 D N -0.727 119.656 120.400 -0.029 0.000 2.310 130 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 130 D C 2.098 178.388 176.300 -0.017 0.000 0.965 130 D CA 0.442 54.450 54.000 0.014 0.000 0.879 130 D CB 0.061 40.872 40.800 0.019 0.000 0.921 130 D HN 0.140 nan 8.370 nan 0.000 0.510 131 L N 0.113 121.286 121.223 -0.084 0.000 2.463 131 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 131 L C 0.435 177.237 176.870 -0.113 0.000 1.088 131 L CA 0.231 54.999 54.840 -0.120 0.000 0.849 131 L CB 0.299 42.214 42.059 -0.240 0.000 1.012 131 L HN -0.063 nan 8.230 nan 0.000 0.468 132 V N -3.330 116.498 119.914 -0.144 0.000 2.997 132 V HA 0.415 4.535 4.120 -0.000 0.000 0.311 132 V C 0.348 176.421 176.094 -0.034 0.000 1.066 132 V CA -0.427 61.791 62.300 -0.137 0.000 1.039 132 V CB 1.260 32.934 31.823 -0.249 0.000 1.081 132 V HN 0.132 nan 8.190 nan 0.000 0.467 133 D N 0.228 120.632 120.400 0.006 0.000 2.449 133 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 133 D C 0.400 176.788 176.300 0.145 0.000 1.094 133 D CA 0.580 54.639 54.000 0.097 0.000 0.846 133 D CB 1.172 42.010 40.800 0.062 0.000 1.003 133 D HN 0.755 nan 8.370 nan 0.000 0.504 134 Q N 0.758 120.593 119.800 0.059 0.000 2.320 134 Q HA 0.380 4.720 4.340 -0.000 0.000 0.272 134 Q C -2.152 173.821 176.000 -0.045 0.000 1.023 134 Q CA -0.458 55.392 55.803 0.078 0.000 0.855 134 Q CB 2.733 31.517 28.738 0.076 0.000 1.367 134 Q HN -0.218 nan 8.270 nan 0.000 0.406 135 V N 4.478 124.391 119.914 -0.000 0.000 2.444 135 V HA 0.456 4.576 4.120 -0.000 0.000 0.294 135 V C -0.574 175.502 176.094 -0.030 0.000 1.022 135 V CA -0.696 61.557 62.300 -0.078 0.000 0.850 135 V CB 1.676 33.443 31.823 -0.093 0.000 0.992 135 V HN 0.742 nan 8.190 nan 0.000 0.426 136 L N 6.129 127.299 121.223 -0.087 0.000 2.296 136 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 136 L C -1.148 175.667 176.870 -0.091 0.000 1.023 136 L CA -0.570 54.207 54.840 -0.104 0.000 0.812 136 L CB 1.389 43.331 42.059 -0.195 0.000 1.223 136 L HN 0.452 nan 8.230 nan 0.000 0.421 137 I N 5.890 126.430 120.570 -0.051 0.000 2.330 137 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 137 I C 0.291 176.396 176.117 -0.021 0.000 1.001 137 I CA -0.624 60.660 61.300 -0.027 0.000 1.193 137 I CB 1.485 39.479 38.000 -0.011 0.000 1.345 137 I HN 0.598 nan 8.210 nan 0.000 0.461 138 M N 5.623 125.221 119.600 -0.003 0.000 2.239 138 M HA 0.093 4.573 4.480 -0.000 0.000 0.348 138 M C 1.131 177.414 176.300 -0.029 0.000 1.239 138 M CA 0.339 55.654 55.300 0.024 0.000 1.114 138 M CB 0.078 32.736 32.600 0.098 0.000 1.641 138 M HN 0.619 nan 8.290 nan 0.000 0.453 139 T N -0.793 113.735 114.554 -0.043 0.000 3.085 139 T HA 0.451 4.801 4.350 -0.000 0.000 0.264 139 T C 0.321 174.906 174.700 -0.191 0.000 1.019 139 T CA -0.347 61.635 62.100 -0.197 0.000 0.910 139 T CB -0.525 68.221 68.868 -0.203 0.000 1.059 139 T HN 0.599 nan 8.240 nan 0.000 0.542 140 V N -2.484 117.385 119.914 -0.075 0.000 3.178 140 V HA 0.574 4.694 4.120 -0.000 0.000 0.302 140 V C -1.639 174.421 176.094 -0.057 0.000 1.262 140 V CA -1.530 60.728 62.300 -0.070 0.000 1.030 140 V CB 1.803 33.602 31.823 -0.041 0.000 1.074 140 V HN 0.056 nan 8.190 nan 0.000 0.438 141 N N 2.799 121.441 118.700 -0.096 0.000 2.452 141 N HA 0.341 5.081 4.740 -0.000 0.000 0.266 141 N C -2.598 172.836 175.510 -0.127 0.000 1.175 141 N CA -0.702 52.290 53.050 -0.096 0.000 0.945 141 N CB 1.090 39.505 38.487 -0.119 0.000 1.063 141 N HN 0.580 nan 8.380 nan 0.000 0.472 142 P HA 0.011 nan 4.420 nan 0.000 0.264 142 P C 0.791 178.019 177.300 -0.119 0.000 1.179 142 P CA 0.521 63.614 63.100 -0.012 0.000 0.763 142 P CB 0.612 32.375 31.700 0.104 0.000 0.806 143 G N 1.090 109.830 108.800 -0.100 0.000 4.003 143 G HA2 0.096 4.056 3.960 -0.000 0.000 0.204 143 G HA3 0.096 4.056 3.960 -0.000 0.000 0.204 143 G C -0.527 174.453 174.900 0.135 0.000 1.077 143 G CA 0.033 45.108 45.100 -0.041 0.000 0.872 143 G HN 0.560 nan 8.290 nan 0.000 0.350 144 F N -0.922 119.060 119.950 0.054 0.000 2.807 144 F HA 0.751 5.278 4.527 -0.000 0.000 0.316 144 F C 0.315 176.170 175.800 0.093 0.000 1.162 144 F CA -0.892 57.150 58.000 0.070 0.000 0.910 144 F CB 0.380 39.412 39.000 0.053 0.000 1.314 144 F HN 0.556 nan 8.300 nan 0.000 0.454 145 G N -0.573 108.447 108.800 0.367 0.000 2.563 145 G HA2 0.484 4.444 3.960 -0.000 0.000 0.283 145 G HA3 0.484 4.444 3.960 -0.000 0.000 0.283 145 G C 0.819 175.905 174.900 0.309 0.000 1.309 145 G CA -0.475 44.783 45.100 0.264 0.000 1.022 145 G HN 2.184 nan 8.290 nan 0.000 0.501 146 G N -1.884 107.050 108.800 0.223 0.000 2.189 146 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 146 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 146 G C 0.506 175.519 174.900 0.188 0.000 0.975 146 G CA 0.943 46.166 45.100 0.205 0.000 0.644 146 G HN 0.780 nan 8.290 nan 0.000 0.537 147 Q N -0.051 119.837 119.800 0.148 0.000 2.382 147 Q HA 0.616 4.956 4.340 -0.000 0.000 0.229 147 Q C 0.713 176.771 176.000 0.097 0.000 1.006 147 Q CA -0.012 55.845 55.803 0.090 0.000 0.916 147 Q CB 0.859 29.565 28.738 -0.054 0.000 1.235 147 Q HN 0.706 nan 8.270 nan 0.000 0.512 148 A N 1.286 124.155 122.820 0.081 0.000 2.409 148 A HA 0.185 4.505 4.320 -0.000 0.000 0.262 148 A C -0.598 177.058 177.584 0.119 0.000 1.113 148 A CA -0.301 51.798 52.037 0.103 0.000 0.790 148 A CB -0.105 18.942 19.000 0.077 0.000 1.046 148 A HN 0.610 nan 8.150 nan 0.000 0.496 149 F N 2.456 122.411 119.950 0.009 0.000 2.602 149 F HA 0.217 4.744 4.527 -0.000 0.000 0.367 149 F C 0.311 176.112 175.800 0.002 0.000 1.126 149 F CA 0.035 58.038 58.000 0.005 0.000 1.321 149 F CB 0.274 39.273 39.000 -0.001 0.000 1.094 149 F HN 0.446 nan 8.300 nan 0.000 0.594 150 I N 9.175 129.353 120.570 -0.653 0.000 2.442 150 I HA 0.156 4.326 4.170 -0.000 0.000 0.279 150 I C -1.781 173.954 176.117 -0.636 0.000 1.081 150 I CA -1.665 59.366 61.300 -0.449 0.000 1.197 150 I CB 0.921 38.744 38.000 -0.295 0.000 1.394 150 I HN 0.509 nan 8.210 nan 0.000 0.488 151 P HA -0.221 nan 4.420 nan 0.000 0.216 151 P C 1.086 178.318 177.300 -0.112 0.000 1.154 151 P CA 1.444 64.475 63.100 -0.115 0.000 0.865 151 P CB 0.263 32.011 31.700 0.079 0.000 0.789 152 E N -1.342 118.794 120.200 -0.108 0.000 2.219 152 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 152 E C 1.927 178.470 176.600 -0.094 0.000 0.998 152 E CA 0.989 57.342 56.400 -0.079 0.000 0.818 152 E CB -1.489 28.171 29.700 -0.067 0.000 0.741 152 E HN 0.296 nan 8.360 nan 0.000 0.477 153 C N 0.035 119.245 119.300 -0.151 0.000 2.432 153 C HA -0.013 4.447 4.460 -0.000 0.000 0.282 153 C C 2.089 177.028 174.990 -0.084 0.000 1.388 153 C CA -0.020 58.922 59.018 -0.128 0.000 1.777 153 C CB -0.824 26.808 27.740 -0.181 0.000 1.882 153 C HN 0.344 nan 8.230 nan 0.000 0.520 154 L N 1.102 122.286 121.223 -0.065 0.000 2.275 154 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 154 L C 2.321 179.173 176.870 -0.030 0.000 1.119 154 L CA 1.589 56.428 54.840 -0.001 0.000 0.790 154 L CB -0.957 41.143 42.059 0.068 0.000 0.919 154 L HN 0.439 nan 8.230 nan 0.000 0.443 155 E N -0.576 119.596 120.200 -0.048 0.000 2.153 155 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 155 E C 1.958 178.500 176.600 -0.097 0.000 0.988 155 E CA 0.987 57.347 56.400 -0.067 0.000 0.811 155 E CB -0.083 29.580 29.700 -0.061 0.000 0.746 155 E HN 0.504 nan 8.360 nan 0.000 0.466 156 K N 0.450 120.800 120.400 -0.083 0.000 2.167 156 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 156 K C 2.186 178.731 176.600 -0.090 0.000 1.052 156 K CA 0.639 56.869 56.287 -0.095 0.000 0.956 156 K CB 0.111 32.581 32.500 -0.050 0.000 0.735 156 K HN -0.031 nan 8.250 nan 0.000 0.451 157 V N 1.724 121.606 119.914 -0.053 0.000 2.407 157 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 157 V C 2.362 178.419 176.094 -0.063 0.000 1.055 157 V CA 2.117 64.400 62.300 -0.029 0.000 1.049 157 V CB -0.628 31.197 31.823 0.003 0.000 0.662 157 V HN 0.338 nan 8.190 nan 0.000 0.455 158 A N -0.485 122.279 122.820 -0.094 0.000 1.929 158 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 158 A C 2.397 179.855 177.584 -0.211 0.000 1.176 158 A CA 2.179 54.141 52.037 -0.126 0.000 0.628 158 A CB -0.854 18.079 19.000 -0.111 0.000 0.816 158 A HN 0.480 nan 8.150 nan 0.000 0.444 159 T N -0.630 113.742 114.554 -0.304 0.000 2.708 159 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 159 T C 1.881 176.150 174.700 -0.718 0.000 1.037 159 T CA 1.636 63.371 62.100 -0.608 0.000 1.146 159 T CB -0.530 67.895 68.868 -0.738 0.000 0.865 159 T HN 0.234 nan 8.240 nan 0.000 0.435 160 V N 1.369 121.085 119.914 -0.329 0.000 2.427 160 V HA -0.062 4.058 4.120 -0.000 0.000 0.248 160 V C 2.618 178.796 176.094 0.141 0.000 1.051 160 V CA 1.890 64.234 62.300 0.074 0.000 1.048 160 V CB -1.030 30.928 31.823 0.225 0.000 0.666 160 V HN 0.502 nan 8.190 nan 0.000 0.456 161 A N -0.026 122.797 122.820 0.004 0.000 1.908 161 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 161 A C 2.339 179.902 177.584 -0.034 0.000 1.181 161 A CA 2.362 54.380 52.037 -0.031 0.000 0.627 161 A CB -0.702 18.254 19.000 -0.074 0.000 0.818 161 A HN 0.652 nan 8.150 nan 0.000 0.445 162 K N -1.530 118.817 120.400 -0.088 0.000 2.057 162 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 162 K C 1.864 178.508 176.600 0.073 0.000 1.049 162 K CA 1.625 57.870 56.287 -0.069 0.000 0.931 162 K CB -0.277 32.120 32.500 -0.172 0.000 0.714 162 K HN 0.618 nan 8.250 nan 0.000 0.440 163 W N 1.536 122.863 121.300 0.044 0.000 2.358 163 W HA -0.071 4.589 4.660 -0.000 0.000 0.303 163 W C 2.317 178.881 176.519 0.075 0.000 1.208 163 W CA 0.925 58.310 57.345 0.067 0.000 1.274 163 W CB -0.912 28.607 29.460 0.099 0.000 1.138 163 W HN 0.245 nan 8.180 nan 0.000 0.515 164 R N 0.692 121.379 120.500 0.312 0.000 2.103 164 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 164 R C 1.610 177.919 176.300 0.014 0.000 1.142 164 R CA 2.460 58.609 56.100 0.083 0.000 0.960 164 R CB -0.434 29.672 30.300 -0.323 0.000 0.858 164 R HN 0.012 nan 8.270 nan 0.000 0.439 165 D N -0.108 120.301 120.400 0.015 0.000 2.103 165 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 165 D C 1.726 178.050 176.300 0.041 0.000 0.978 165 D CA 1.481 55.483 54.000 0.004 0.000 0.829 165 D CB -0.073 40.721 40.800 -0.010 0.000 0.981 165 D HN 0.403 nan 8.370 nan 0.000 0.464 166 E N 0.431 120.682 120.200 0.085 0.000 2.209 166 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 166 E C 1.400 178.046 176.600 0.077 0.000 0.993 166 E CA 0.870 57.324 56.400 0.090 0.000 0.819 166 E CB -0.048 29.737 29.700 0.142 0.000 0.745 166 E HN 0.284 nan 8.360 nan 0.000 0.477 167 K N -0.467 119.987 120.400 0.091 0.000 2.374 167 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 167 K C 0.803 177.435 176.600 0.054 0.000 1.023 167 K CA 0.392 56.722 56.287 0.073 0.000 1.103 167 K CB 0.920 33.478 32.500 0.096 0.000 0.848 167 K HN 0.168 nan 8.250 nan 0.000 0.528 168 G N 2.400 111.222 108.800 0.036 0.000 2.305 168 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 168 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 168 G C -0.065 174.842 174.900 0.011 0.000 1.036 168 G CA 0.189 45.297 45.100 0.013 0.000 0.887 168 G HN 0.140 nan 8.290 nan 0.000 0.505 169 L N -0.590 120.637 121.223 0.007 0.000 2.400 169 L HA 0.702 5.042 4.340 -0.000 0.000 0.264 169 L C 1.252 178.050 176.870 -0.121 0.000 1.061 169 L CA -0.165 54.688 54.840 0.021 0.000 0.799 169 L CB 1.775 43.946 42.059 0.187 0.000 1.240 169 L HN 0.294 nan 8.230 nan 0.000 0.461 170 S N -0.912 114.734 115.700 -0.090 0.000 2.941 170 S HA 0.267 4.737 4.470 -0.000 0.000 0.251 170 S C -0.233 174.289 174.600 -0.130 0.000 1.029 170 S CA -0.734 57.373 58.200 -0.155 0.000 1.062 170 S CB -0.561 62.608 63.200 -0.051 0.000 0.977 170 S HN 0.397 nan 8.310 nan 0.000 0.552 171 F N 1.013 120.974 119.950 0.019 0.000 2.444 171 F HA 0.641 5.167 4.527 -0.000 0.000 0.331 171 F C 0.170 175.976 175.800 0.010 0.000 1.167 171 F CA -0.931 57.079 58.000 0.016 0.000 1.262 171 F CB 0.136 39.144 39.000 0.014 0.000 1.196 171 F HN -0.092 nan 8.300 nan 0.000 0.583 172 D N 1.523 122.068 120.400 0.243 0.000 2.344 172 D HA 0.380 5.020 4.640 -0.000 0.000 0.244 172 D C -0.177 176.249 176.300 0.209 0.000 1.134 172 D CA 0.160 54.237 54.000 0.128 0.000 0.930 172 D CB 1.602 42.457 40.800 0.092 0.000 1.175 172 D HN 0.463 nan 8.370 nan 0.000 0.437 173 I N 1.331 121.941 120.570 0.066 0.000 2.410 173 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 173 I C 0.236 176.304 176.117 -0.082 0.000 1.009 173 I CA -0.517 60.819 61.300 0.061 0.000 1.111 173 I CB 1.753 39.786 38.000 0.056 0.000 1.262 173 I HN 0.194 nan 8.210 nan 0.000 0.443 174 E N 6.100 126.258 120.200 -0.070 0.000 2.222 174 E HA 0.742 5.091 4.350 -0.000 0.000 0.267 174 E C -1.368 175.175 176.600 -0.096 0.000 0.963 174 E CA -0.755 55.561 56.400 -0.139 0.000 0.837 174 E CB 2.515 32.168 29.700 -0.078 0.000 1.183 174 E HN 0.410 nan 8.360 nan 0.000 0.403 175 V N -0.145 119.718 119.914 -0.084 0.000 2.876 175 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 175 V C -1.173 174.933 176.094 0.020 0.000 1.085 175 V CA -0.868 61.443 62.300 0.019 0.000 0.945 175 V CB 1.921 33.834 31.823 0.149 0.000 1.017 175 V HN 0.734 nan 8.190 nan 0.000 0.428 176 D N 1.277 121.699 120.400 0.036 0.000 2.891 176 D HA 0.668 5.308 4.640 -0.000 0.000 0.224 176 D C -0.376 175.977 176.300 0.089 0.000 1.321 176 D CA 1.071 55.083 54.000 0.021 0.000 0.929 176 D CB 1.493 42.245 40.800 -0.081 0.000 1.551 176 D HN 1.782 nan 8.370 nan 0.000 0.574 177 G N 1.620 110.498 108.800 0.130 0.000 3.400 177 G HA2 0.493 4.453 3.960 -0.000 0.000 0.679 177 G HA3 0.493 4.453 3.960 -0.000 0.000 0.679 177 G C 0.699 175.747 174.900 0.246 0.000 1.239 177 G CA 0.174 45.361 45.100 0.144 0.000 1.049 177 G HN 1.519 nan 8.290 nan 0.000 0.539 178 G N -0.707 108.226 108.800 0.221 0.000 2.168 178 G HA2 0.018 3.977 3.960 -0.000 0.000 0.257 178 G HA3 0.018 3.977 3.960 -0.000 0.000 0.257 178 G C 0.599 175.595 174.900 0.160 0.000 0.997 178 G CA 0.806 46.061 45.100 0.259 0.000 0.708 178 G HN 1.875 nan 8.290 nan 0.000 0.520 179 V N 2.007 121.990 119.914 0.115 0.000 2.408 179 V HA 0.551 4.671 4.120 -0.000 0.000 0.267 179 V C 0.357 176.363 176.094 -0.148 0.000 1.047 179 V CA 0.351 62.627 62.300 -0.041 0.000 0.937 179 V CB 1.086 32.953 31.823 0.073 0.000 0.999 179 V HN 0.632 nan 8.190 nan 0.000 0.472 180 D N 2.647 122.826 120.400 -0.369 0.000 2.781 180 D HA 0.177 4.817 4.640 -0.000 0.000 0.295 180 D C 0.738 176.591 176.300 -0.745 0.000 1.143 180 D CA -0.498 53.047 54.000 -0.758 0.000 1.076 180 D CB 0.457 40.805 40.800 -0.753 0.000 1.444 180 D HN 0.346 nan 8.370 nan 0.000 0.567 181 N N -0.721 117.385 118.700 -0.990 0.000 2.443 181 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 181 N C 1.030 176.335 175.510 -0.341 0.000 1.037 181 N CA 0.796 53.552 53.050 -0.489 0.000 0.896 181 N CB 0.026 38.342 38.487 -0.284 0.000 0.959 181 N HN 0.244 nan 8.380 nan 0.000 0.442 182 K N -0.782 119.405 120.400 -0.356 0.000 2.284 182 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 182 K C 1.514 177.935 176.600 -0.298 0.000 1.048 182 K CA 1.312 57.444 56.287 -0.258 0.000 0.987 182 K CB 0.332 32.713 32.500 -0.198 0.000 0.800 182 K HN 0.442 nan 8.250 nan 0.000 0.486 183 T N -1.476 112.828 114.554 -0.417 0.000 3.014 183 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 183 T C 1.766 176.166 174.700 -0.500 0.000 1.060 183 T CA -0.215 61.533 62.100 -0.588 0.000 1.040 183 T CB -0.053 68.172 68.868 -1.071 0.000 0.971 183 T HN 0.057 nan 8.240 nan 0.000 0.497 184 I N 1.260 121.585 120.570 -0.409 0.000 2.264 184 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 184 I C 2.734 178.667 176.117 -0.307 0.000 1.111 184 I CA 1.386 62.452 61.300 -0.389 0.000 1.382 184 I CB -0.097 37.604 38.000 -0.499 0.000 1.060 184 I HN 0.131 nan 8.210 nan 0.000 0.418 185 R N 1.554 121.913 120.500 -0.234 0.000 2.083 185 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 185 R C 2.147 178.450 176.300 0.005 0.000 1.137 185 R CA 2.187 58.226 56.100 -0.102 0.000 0.951 185 R CB -1.039 29.205 30.300 -0.093 0.000 0.851 185 R HN 0.464 nan 8.270 nan 0.000 0.434 186 A N -0.097 122.698 122.820 -0.043 0.000 1.883 186 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 186 A C 2.612 180.249 177.584 0.087 0.000 1.186 186 A CA 1.771 53.818 52.037 0.016 0.000 0.624 186 A CB -1.261 17.743 19.000 0.006 0.000 0.822 186 A HN 0.593 nan 8.150 nan 0.000 0.444 187 C N -2.117 117.256 119.300 0.121 0.000 2.403 187 C HA -0.168 4.291 4.460 -0.000 0.000 0.277 187 C C 2.529 177.722 174.990 0.339 0.000 1.248 187 C CA 1.164 60.346 59.018 0.274 0.000 1.762 187 C CB -1.681 26.291 27.740 0.386 0.000 2.014 187 C HN 0.737 nan 8.230 nan 0.000 0.486 188 Y N 1.890 122.314 120.300 0.208 0.000 2.200 188 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 188 Y C 2.305 178.271 175.900 0.110 0.000 1.137 188 Y CA 1.804 60.040 58.100 0.227 0.000 1.163 188 Y CB -0.632 37.880 38.460 0.087 0.000 0.988 188 Y HN 0.404 nan 8.280 nan 0.000 0.518 189 E N -0.121 119.993 120.200 -0.142 0.000 2.268 189 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 189 E C 2.148 178.647 176.600 -0.169 0.000 0.995 189 E CA 0.666 56.924 56.400 -0.236 0.000 0.836 189 E CB -0.184 29.477 29.700 -0.064 0.000 0.763 189 E HN 0.570 nan 8.360 nan 0.000 0.491 190 A N 0.149 122.926 122.820 -0.072 0.000 2.067 190 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 190 A C 1.842 179.378 177.584 -0.079 0.000 1.156 190 A CA 1.211 53.222 52.037 -0.044 0.000 0.683 190 A CB -0.041 18.976 19.000 0.028 0.000 0.808 190 A HN 0.364 nan 8.150 nan 0.000 0.455 191 G N -2.870 105.860 108.800 -0.117 0.000 2.227 191 G HA2 0.241 4.200 3.960 -0.000 0.000 0.168 191 G HA3 0.241 4.200 3.960 -0.000 0.000 0.168 191 G C 0.339 175.202 174.900 -0.062 0.000 1.006 191 G CA 0.088 45.115 45.100 -0.121 0.000 0.684 191 G HN 1.358 nan 8.290 nan 0.000 0.489 192 A N 0.663 123.483 122.820 -0.001 0.000 2.332 192 A HA 0.667 4.987 4.320 -0.000 0.000 0.258 192 A C 1.114 178.633 177.584 -0.109 0.000 1.087 192 A CA 0.571 52.568 52.037 -0.067 0.000 0.802 192 A CB 0.318 19.280 19.000 -0.063 0.000 1.042 192 A HN 0.951 nan 8.150 nan 0.000 0.489 193 N N -0.261 118.225 118.700 -0.356 0.000 2.082 193 N HA 0.085 4.825 4.740 -0.000 0.000 0.228 193 N C -1.063 174.054 175.510 -0.655 0.000 1.341 193 N CA 0.203 53.067 53.050 -0.310 0.000 0.873 193 N CB 0.733 39.182 38.487 -0.064 0.000 1.137 193 N HN 0.252 nan 8.380 nan 0.000 0.505 194 V N 1.866 121.236 119.914 -0.907 0.000 2.483 194 V HA 0.528 4.648 4.120 -0.000 0.000 0.297 194 V C -1.429 174.163 176.094 -0.838 0.000 1.027 194 V CA -0.621 61.264 62.300 -0.691 0.000 0.855 194 V CB 0.958 32.573 31.823 -0.348 0.000 0.995 194 V HN 0.008 nan 8.190 nan 0.000 0.424 195 F N 3.496 123.415 119.950 -0.052 0.000 2.460 195 F HA 0.638 5.165 4.527 -0.000 0.000 0.341 195 F C 0.017 175.801 175.800 -0.027 0.000 1.130 195 F CA -1.018 56.966 58.000 -0.026 0.000 0.962 195 F CB 1.729 40.718 39.000 -0.018 0.000 1.171 195 F HN 0.179 nan 8.300 nan 0.000 0.436 196 V N 2.966 122.930 119.914 0.083 0.000 2.509 196 V HA 0.818 4.938 4.120 -0.000 0.000 0.284 196 V C -0.006 176.147 176.094 0.098 0.000 1.047 196 V CA -0.600 61.704 62.300 0.006 0.000 0.952 196 V CB 1.217 32.859 31.823 -0.302 0.000 0.988 196 V HN 0.907 nan 8.190 nan 0.000 0.469 197 A N 3.082 125.993 122.820 0.151 0.000 2.437 197 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 197 A C 0.356 178.099 177.584 0.264 0.000 1.038 197 A CA 0.161 52.318 52.037 0.199 0.000 0.708 197 A CB 1.785 20.913 19.000 0.213 0.000 1.251 197 A HN 0.895 nan 8.150 nan 0.000 0.409 198 G N 0.512 109.480 108.800 0.281 0.000 2.534 198 G HA2 0.261 4.221 3.960 -0.000 0.000 0.220 198 G HA3 0.261 4.221 3.960 -0.000 0.000 0.220 198 G C 1.685 176.798 174.900 0.355 0.000 1.699 198 G CA 1.185 46.496 45.100 0.352 0.000 0.769 198 G HN 1.364 nan 8.290 nan 0.000 0.632 199 S N 0.061 115.926 115.700 0.274 0.000 2.370 199 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 199 S C 2.183 176.905 174.600 0.204 0.000 1.033 199 S CA 1.808 60.145 58.200 0.230 0.000 1.011 199 S CB -0.799 62.519 63.200 0.195 0.000 0.852 199 S HN 0.417 nan 8.310 nan 0.000 0.457 200 Y N 2.425 122.790 120.300 0.107 0.000 2.207 200 Y HA -0.016 4.534 4.550 -0.000 0.000 0.287 200 Y C 1.938 177.855 175.900 0.029 0.000 1.156 200 Y CA 1.239 59.372 58.100 0.055 0.000 1.182 200 Y CB -0.378 38.099 38.460 0.030 0.000 0.979 200 Y HN 0.234 nan 8.280 nan 0.000 0.521 201 L N -2.001 119.172 121.223 -0.083 0.000 2.049 201 L HA -0.122 4.218 4.340 -0.000 0.000 0.203 201 L C 2.008 178.689 176.870 -0.315 0.000 1.074 201 L CA 0.980 55.658 54.840 -0.270 0.000 0.749 201 L CB -0.734 41.208 42.059 -0.196 0.000 0.907 201 L HN 0.065 nan 8.230 nan 0.000 0.439 202 F N 1.068 120.999 119.950 -0.031 0.000 2.699 202 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 202 F C 2.293 178.064 175.800 -0.048 0.000 1.154 202 F CA 0.817 58.802 58.000 -0.024 0.000 1.457 202 F CB -0.400 38.609 39.000 0.014 0.000 1.106 202 F HN 0.147 nan 8.300 nan 0.000 0.585 203 K N 0.111 120.537 120.400 0.044 0.000 2.504 203 K HA 0.246 4.566 4.320 -0.000 0.000 0.195 203 K C 0.631 177.204 176.600 -0.046 0.000 1.036 203 K CA 0.610 56.902 56.287 0.009 0.000 0.984 203 K CB 0.010 32.507 32.500 -0.006 0.000 0.788 203 K HN 0.097 nan 8.250 nan 0.000 0.488 204 A N 1.119 123.877 122.820 -0.103 0.000 2.340 204 A HA 0.364 4.684 4.320 -0.000 0.000 0.331 204 A C 0.833 178.365 177.584 -0.087 0.000 1.140 204 A CA -0.547 51.421 52.037 -0.114 0.000 0.801 204 A CB 1.507 20.398 19.000 -0.183 0.000 1.234 204 A HN 0.268 nan 8.150 nan 0.000 0.469 205 S N 0.346 116.009 115.700 -0.062 0.000 2.414 205 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 205 S C 0.442 175.008 174.600 -0.057 0.000 1.022 205 S CA 1.186 59.361 58.200 -0.043 0.000 0.958 205 S CB -0.148 63.035 63.200 -0.028 0.000 0.797 205 S HN 0.700 nan 8.310 nan 0.000 0.493 206 D N 1.054 121.410 120.400 -0.074 0.000 2.500 206 D HA 0.282 4.922 4.640 -0.000 0.000 0.219 206 D C 0.610 176.844 176.300 -0.110 0.000 1.137 206 D CA -0.488 53.468 54.000 -0.074 0.000 0.946 206 D CB 0.600 41.364 40.800 -0.060 0.000 1.022 206 D HN 0.097 nan 8.370 nan 0.000 0.518 207 L N 3.827 124.973 121.223 -0.129 0.000 2.141 207 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 207 L C 1.991 178.783 176.870 -0.130 0.000 1.094 207 L CA 1.290 56.018 54.840 -0.186 0.000 0.763 207 L CB -0.103 41.816 42.059 -0.233 0.000 0.908 207 L HN 0.283 nan 8.230 nan 0.000 0.437 208 V N -0.627 119.238 119.914 -0.082 0.000 2.287 208 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 208 V C 2.627 178.691 176.094 -0.050 0.000 1.053 208 V CA 1.897 64.166 62.300 -0.052 0.000 1.027 208 V CB -1.110 30.694 31.823 -0.031 0.000 0.646 208 V HN 0.725 nan 8.190 nan 0.000 0.447 209 S N -1.223 114.443 115.700 -0.056 0.000 2.414 209 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 209 S C 1.911 176.477 174.600 -0.056 0.000 1.022 209 S CA 0.665 58.836 58.200 -0.048 0.000 0.958 209 S CB -0.337 62.836 63.200 -0.045 0.000 0.797 209 S HN 0.497 nan 8.310 nan 0.000 0.493 210 Q N 1.366 121.108 119.800 -0.098 0.000 2.084 210 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 210 Q C 2.645 178.616 176.000 -0.047 0.000 0.978 210 Q CA 1.831 57.553 55.803 -0.135 0.000 0.844 210 Q CB -0.875 27.702 28.738 -0.268 0.000 0.898 210 Q HN 0.746 nan 8.270 nan 0.000 0.426 211 V N -1.353 118.531 119.914 -0.050 0.000 2.626 211 V HA -0.152 3.968 4.120 -0.000 0.000 0.252 211 V C 1.948 178.043 176.094 0.002 0.000 1.067 211 V CA 1.209 63.505 62.300 -0.007 0.000 1.081 211 V CB -0.476 31.337 31.823 -0.016 0.000 0.686 211 V HN 0.113 nan 8.190 nan 0.000 0.468 212 Q N 1.592 121.385 119.800 -0.011 0.000 2.230 212 Q HA -0.086 4.253 4.340 -0.000 0.000 0.202 212 Q C 2.550 178.543 176.000 -0.011 0.000 0.963 212 Q CA 2.205 57.999 55.803 -0.015 0.000 0.866 212 Q CB -0.797 27.930 28.738 -0.019 0.000 0.931 212 Q HN 0.945 nan 8.270 nan 0.000 0.452 213 T N -1.827 112.738 114.554 0.018 0.000 2.962 213 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 213 T C 1.918 176.623 174.700 0.008 0.000 1.088 213 T CA 0.671 62.794 62.100 0.039 0.000 1.127 213 T CB -0.184 68.761 68.868 0.127 0.000 0.883 213 T HN 0.144 nan 8.240 nan 0.000 0.493 214 L N -0.509 120.721 121.223 0.013 0.000 2.162 214 L HA 0.172 4.512 4.340 -0.000 0.000 0.205 214 L C 3.275 180.062 176.870 -0.137 0.000 1.086 214 L CA 0.413 55.205 54.840 -0.079 0.000 0.778 214 L CB -0.318 41.717 42.059 -0.039 0.000 0.928 214 L HN 0.070 nan 8.230 nan 0.000 0.446 215 R N -0.122 120.325 120.500 -0.088 0.000 2.081 215 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 215 R C 2.196 178.425 176.300 -0.118 0.000 1.131 215 R CA 1.687 57.727 56.100 -0.100 0.000 0.960 215 R CB -1.092 29.173 30.300 -0.058 0.000 0.856 215 R HN 0.322 nan 8.270 nan 0.000 0.436 216 T N 1.281 115.780 114.554 -0.092 0.000 2.701 216 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 216 T C 1.904 176.535 174.700 -0.115 0.000 1.040 216 T CA 1.480 63.527 62.100 -0.088 0.000 1.147 216 T CB -0.336 68.497 68.868 -0.059 0.000 0.865 216 T HN 0.350 nan 8.240 nan 0.000 0.426 217 A N 0.869 123.612 122.820 -0.129 0.000 2.139 217 A HA 0.058 4.378 4.320 -0.000 0.000 0.221 217 A C 1.223 178.690 177.584 -0.195 0.000 1.159 217 A CA 0.948 52.892 52.037 -0.156 0.000 0.662 217 A CB -0.841 18.047 19.000 -0.188 0.000 0.796 217 A HN 0.446 nan 8.150 nan 0.000 0.463 218 L N 0.000 121.082 121.223 -0.236 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 218 L CA 0.000 54.651 54.840 -0.315 0.000 0.813 218 L CB 0.000 41.825 42.059 -0.389 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502