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 1zxj_1_C DATA FIRST_RESID 10 DATA SEQUENCE HDYDIXXXXX XXFQGHMXXX LKSTAKLVKP IQYDEVIEVE RIFADPAFIE DATA SEQUENCE QHRQRILASF KDAKESALYH ELTHIVIKDN LFSCAMNAIV GYFEFNIDEA DATA SEQUENCE ELKNVMEGLK RDVXXXXEDN TVQAIAEKII KKALVFNHLQ KEWKVEITDE DATA SEQUENCE VVKNVISLYY EKTNQSVREY LDDKQKFEGV RTALLEERMV LETINHFKFH DATA SEQUENCE FNLTGQ 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.049 175.328 -0.465 0.000 0.993 10 H CA 0.000 55.855 56.048 -0.321 0.000 1.023 10 H CB 0.000 29.663 29.762 -0.165 0.000 1.292 11 D N -0.723 119.422 120.400 -0.425 0.000 2.346 11 D HA 0.466 5.105 4.640 -0.001 0.000 0.236 11 D C -0.028 175.927 176.300 -0.574 0.000 1.259 11 D CA 1.207 54.992 54.000 -0.359 0.000 0.898 11 D CB 0.210 40.852 40.800 -0.263 0.000 1.178 11 D HN 0.947 nan 8.370 nan 0.000 0.457 12 Y N -0.281 119.957 120.300 -0.104 0.000 2.988 12 Y HA 0.109 4.658 4.550 -0.002 0.000 0.241 12 Y C 0.747 176.670 175.900 0.038 0.000 0.904 12 Y CA -0.842 57.212 58.100 -0.077 0.000 1.146 12 Y CB 0.900 39.310 38.460 -0.083 0.000 1.178 12 Y HN 0.528 nan 8.280 nan 0.000 0.584 13 D N 0.919 121.421 120.400 0.170 0.000 2.108 13 D HA -0.169 4.470 4.640 -0.001 0.000 0.190 13 D C 1.347 177.819 176.300 0.286 0.000 0.995 13 D CA 1.624 55.730 54.000 0.177 0.000 0.834 13 D CB 0.233 41.108 40.800 0.125 0.000 0.967 13 D HN 0.401 nan 8.370 nan 0.000 0.446 23 Q N 0.971 120.866 119.800 0.157 0.000 2.378 23 Q HA 0.445 4.784 4.340 -0.001 0.000 0.229 23 Q C 2.209 178.235 176.000 0.042 0.000 0.882 23 Q CA 1.120 56.954 55.803 0.053 0.000 0.936 23 Q CB -0.447 28.318 28.738 0.045 0.000 1.092 23 Q HN 1.948 nan 8.270 nan 0.000 0.535 24 G N 0.554 109.422 108.800 0.114 0.000 3.028 24 G HA2 0.040 3.999 3.960 -0.001 0.000 0.205 24 G HA3 0.040 3.999 3.960 -0.001 0.000 0.205 24 G C 0.787 175.776 174.900 0.148 0.000 1.182 24 G CA 1.129 46.288 45.100 0.098 0.000 0.860 24 G HN 0.833 nan 8.290 nan 0.000 0.507 25 H N -3.008 116.068 119.070 0.010 0.000 3.770 25 H HA 0.323 4.879 4.556 -0.001 0.000 0.264 25 H C 0.003 175.334 175.328 0.006 0.000 1.164 25 H CA -0.397 55.655 56.048 0.007 0.000 1.158 25 H CB -0.302 29.466 29.762 0.010 0.000 1.653 25 H HN 0.240 nan 8.280 nan 0.000 0.795 31 K N 0.721 121.139 120.400 0.030 0.000 2.097 31 K HA 0.211 4.530 4.320 -0.001 0.000 0.206 31 K C 1.413 178.036 176.600 0.039 0.000 1.049 31 K CA 1.688 57.993 56.287 0.030 0.000 0.933 31 K CB -0.961 31.554 32.500 0.025 0.000 0.717 31 K HN 0.906 nan 8.250 nan 0.000 0.442 32 S N 0.543 116.271 115.700 0.046 0.000 2.584 32 S HA 0.395 4.865 4.470 -0.001 0.000 0.270 32 S C 0.330 174.974 174.600 0.073 0.000 1.346 32 S CA 0.167 58.404 58.200 0.063 0.000 1.018 32 S CB 1.069 64.312 63.200 0.071 0.000 0.899 32 S HN 0.800 nan 8.310 nan 0.000 0.542 33 T N -1.225 113.380 114.554 0.085 0.000 2.952 33 T HA 0.774 5.123 4.350 -0.001 0.000 0.305 33 T C -0.710 174.038 174.700 0.079 0.000 1.064 33 T CA -0.878 61.268 62.100 0.075 0.000 1.008 33 T CB 1.598 70.495 68.868 0.048 0.000 1.078 33 T HN 0.677 nan 8.240 nan 0.000 0.459 34 A N 2.171 125.022 122.820 0.051 0.000 2.350 34 A HA 0.935 5.254 4.320 -0.001 0.000 0.318 34 A C -0.495 177.058 177.584 -0.051 0.000 1.132 34 A CA -1.045 50.951 52.037 -0.070 0.000 0.811 34 A CB 1.687 20.619 19.000 -0.112 0.000 1.313 34 A HN 0.986 nan 8.150 nan 0.000 0.454 35 K N 0.690 121.016 120.400 -0.125 0.000 2.513 35 K HA 0.482 4.801 4.320 -0.001 0.000 0.251 35 K C -1.781 174.611 176.600 -0.347 0.000 0.939 35 K CA -0.640 55.553 56.287 -0.157 0.000 0.793 35 K CB 1.535 33.961 32.500 -0.125 0.000 1.241 35 K HN 0.544 nan 8.250 nan 0.000 0.431 36 L N 6.344 127.260 121.223 -0.512 0.000 2.407 36 L HA 0.158 4.497 4.340 -0.001 0.000 0.282 36 L C 0.217 176.837 176.870 -0.417 0.000 1.110 36 L CA 0.438 54.797 54.840 -0.803 0.000 0.863 36 L CB 0.795 42.375 42.059 -0.797 0.000 1.207 36 L HN 0.700 nan 8.230 nan 0.000 0.454 37 V N 4.033 123.733 119.914 -0.356 0.000 2.407 37 V HA 0.030 4.149 4.120 -0.001 0.000 0.245 37 V C 1.049 177.073 176.094 -0.115 0.000 1.041 37 V CA 1.210 63.400 62.300 -0.185 0.000 1.040 37 V CB -0.622 31.115 31.823 -0.143 0.000 0.671 37 V HN 0.698 nan 8.190 nan 0.000 0.455 38 K N 0.628 120.985 120.400 -0.071 0.000 2.395 38 K HA 0.447 4.766 4.320 -0.001 0.000 0.247 38 K C -2.820 173.806 176.600 0.043 0.000 0.973 38 K CA -2.066 54.241 56.287 0.034 0.000 0.828 38 K CB 1.840 34.417 32.500 0.128 0.000 1.272 38 K HN -0.019 nan 8.250 nan 0.000 0.439 39 P HA 0.059 nan 4.420 nan 0.000 0.271 39 P C -0.481 176.750 177.300 -0.116 0.000 1.216 39 P CA -0.131 62.953 63.100 -0.027 0.000 0.771 39 P CB 0.619 32.326 31.700 0.012 0.000 0.864 40 I N 3.266 123.613 120.570 -0.371 0.000 2.471 40 I HA 0.003 4.172 4.170 -0.001 0.000 0.286 40 I C 0.229 176.016 176.117 -0.549 0.000 1.079 40 I CA -0.279 60.452 61.300 -0.948 0.000 1.398 40 I CB 0.430 37.866 38.000 -0.941 0.000 1.403 40 I HN 0.219 nan 8.210 nan 0.000 0.530 41 Q N 7.848 127.429 119.800 -0.365 0.000 2.472 41 Q HA 0.069 4.408 4.340 -0.001 0.000 0.227 41 Q C -0.447 175.507 176.000 -0.077 0.000 1.156 41 Q CA -0.054 55.710 55.803 -0.065 0.000 0.924 41 Q CB 0.036 28.839 28.738 0.109 0.000 1.354 41 Q HN 0.692 nan 8.270 nan 0.000 0.525 42 Y N -0.047 120.213 120.300 -0.068 0.000 2.619 42 Y HA -0.065 4.484 4.550 -0.002 0.000 0.308 42 Y C 1.267 177.124 175.900 -0.072 0.000 1.192 42 Y CA 0.279 58.270 58.100 -0.181 0.000 1.319 42 Y CB 0.346 38.593 38.460 -0.356 0.000 1.030 42 Y HN 0.399 nan 8.280 nan 0.000 0.517 43 D N -0.290 120.178 120.400 0.113 0.000 2.355 43 D HA -0.021 4.618 4.640 -0.001 0.000 0.206 43 D C 0.293 176.641 176.300 0.079 0.000 1.010 43 D CA 0.386 54.434 54.000 0.080 0.000 0.875 43 D CB 0.235 41.070 40.800 0.059 0.000 0.966 43 D HN 0.335 nan 8.370 nan 0.000 0.512 44 E N 0.863 121.121 120.200 0.097 0.000 2.344 44 E HA 0.135 4.484 4.350 -0.001 0.000 0.270 44 E C -0.168 176.475 176.600 0.071 0.000 1.021 44 E CA -0.216 56.230 56.400 0.078 0.000 0.887 44 E CB 2.178 31.931 29.700 0.088 0.000 0.997 44 E HN -0.138 nan 8.360 nan 0.000 0.429 45 V N 4.142 124.072 119.914 0.027 0.000 2.811 45 V HA 0.026 4.145 4.120 -0.001 0.000 0.302 45 V C 0.342 176.400 176.094 -0.060 0.000 1.063 45 V CA 0.002 62.294 62.300 -0.014 0.000 1.088 45 V CB 0.670 32.499 31.823 0.011 0.000 0.982 45 V HN 0.470 nan 8.190 nan 0.000 0.485 46 I N 3.229 123.695 120.570 -0.172 0.000 2.392 46 I HA 0.338 4.507 4.170 -0.001 0.000 0.295 46 I C 0.263 176.351 176.117 -0.047 0.000 0.985 46 I CA -0.157 61.038 61.300 -0.174 0.000 1.221 46 I CB 1.407 39.181 38.000 -0.377 0.000 1.366 46 I HN 0.523 nan 8.210 nan 0.000 0.467 47 E N 5.110 125.295 120.200 -0.025 0.000 2.200 47 E HA 0.302 4.651 4.350 -0.001 0.000 0.283 47 E C -0.958 175.617 176.600 -0.041 0.000 1.015 47 E CA -0.455 55.949 56.400 0.005 0.000 0.819 47 E CB 1.762 31.474 29.700 0.019 0.000 1.081 47 E HN 0.191 nan 8.360 nan 0.000 0.397 48 V N 4.796 124.643 119.914 -0.112 0.000 2.348 48 V HA 0.023 4.142 4.120 -0.001 0.000 0.270 48 V C 1.239 177.290 176.094 -0.072 0.000 1.037 48 V CA -0.348 61.858 62.300 -0.156 0.000 0.872 48 V CB 1.124 32.709 31.823 -0.397 0.000 1.002 48 V HN 0.521 nan 8.190 nan 0.000 0.464 49 E N 4.221 124.373 120.200 -0.081 0.000 2.072 49 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 49 E C 0.888 177.431 176.600 -0.096 0.000 0.982 49 E CA 0.919 57.279 56.400 -0.067 0.000 0.803 49 E CB 0.131 29.780 29.700 -0.086 0.000 0.755 49 E HN 0.787 nan 8.360 nan 0.000 0.453 50 R N -0.352 120.024 120.500 -0.208 0.000 2.740 50 R HA 0.445 4.784 4.340 -0.001 0.000 0.282 50 R C 0.473 176.576 176.300 -0.329 0.000 0.969 50 R CA -0.672 55.178 56.100 -0.416 0.000 0.918 50 R CB 1.170 30.918 30.300 -0.921 0.000 1.175 50 R HN -0.204 nan 8.270 nan 0.000 0.464 51 I N 1.327 121.730 120.570 -0.278 0.000 3.645 51 I HA 0.131 4.300 4.170 -0.001 0.000 0.300 51 I C 0.361 176.448 176.117 -0.049 0.000 1.260 51 I CA 0.028 61.288 61.300 -0.068 0.000 1.365 51 I CB -0.543 37.477 38.000 0.033 0.000 1.077 51 I HN 0.601 nan 8.210 nan 0.000 0.439 52 F N 0.041 120.010 119.950 0.032 0.000 2.629 52 F HA 0.864 5.392 4.527 0.002 0.000 0.386 52 F C -0.032 175.809 175.800 0.067 0.000 1.135 52 F CA -1.268 56.759 58.000 0.045 0.000 1.116 52 F CB 0.318 39.339 39.000 0.034 0.000 1.426 52 F HN -0.221 nan 8.300 nan 0.000 0.501 53 A N -0.156 122.901 122.820 0.394 0.000 2.532 53 A HA 0.595 4.914 4.320 -0.001 0.000 0.290 53 A C -1.841 176.014 177.584 0.452 0.000 1.143 53 A CA -0.630 51.604 52.037 0.329 0.000 0.728 53 A CB 0.899 20.104 19.000 0.342 0.000 1.317 53 A HN 0.889 nan 8.150 nan 0.000 0.414 54 D N 0.541 121.178 120.400 0.395 0.000 2.304 54 D HA 0.479 5.118 4.640 -0.001 0.000 0.247 54 D C -2.173 174.289 176.300 0.269 0.000 1.089 54 D CA -1.334 52.854 54.000 0.313 0.000 0.910 54 D CB 0.801 41.768 40.800 0.278 0.000 1.199 54 D HN 0.109 nan 8.370 nan 0.000 0.426 55 P HA -0.300 nan 4.420 nan 0.000 0.217 55 P C 1.383 178.755 177.300 0.121 0.000 1.162 55 P CA 2.432 65.610 63.100 0.131 0.000 0.901 55 P CB -0.056 31.695 31.700 0.084 0.000 0.793 56 A N -1.342 121.549 122.820 0.118 0.000 1.903 56 A HA -0.262 4.057 4.320 -0.001 0.000 0.219 56 A C 2.169 179.795 177.584 0.070 0.000 1.191 56 A CA 1.949 54.036 52.037 0.083 0.000 0.638 56 A CB -1.894 17.161 19.000 0.092 0.000 0.823 56 A HN 0.186 nan 8.150 nan 0.000 0.451 57 F N 0.704 120.612 119.950 -0.070 0.000 2.146 57 F HA -0.142 4.384 4.527 -0.003 0.000 0.298 57 F C 1.981 177.724 175.800 -0.095 0.000 1.096 57 F CA 1.434 59.312 58.000 -0.204 0.000 1.275 57 F CB -0.033 38.775 39.000 -0.319 0.000 1.008 57 F HN 0.158 nan 8.300 nan 0.000 0.480 58 I N 0.048 120.681 120.570 0.104 0.000 2.252 58 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 58 I C 2.283 178.389 176.117 -0.019 0.000 1.102 58 I CA 1.084 62.416 61.300 0.053 0.000 1.385 58 I CB -1.453 36.628 38.000 0.135 0.000 1.064 58 I HN 0.153 nan 8.210 nan 0.000 0.414 59 E N 0.816 121.008 120.200 -0.015 0.000 2.051 59 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 59 E C 2.053 178.607 176.600 -0.077 0.000 0.991 59 E CA 1.012 57.399 56.400 -0.022 0.000 0.799 59 E CB -0.382 29.315 29.700 -0.005 0.000 0.748 59 E HN 0.550 nan 8.360 nan 0.000 0.449 60 Q N 0.259 119.960 119.800 -0.164 0.000 2.045 60 Q HA -0.234 4.105 4.340 -0.001 0.000 0.206 60 Q C 1.843 177.695 176.000 -0.247 0.000 0.991 60 Q CA 1.876 57.533 55.803 -0.243 0.000 0.851 60 Q CB -0.253 28.253 28.738 -0.387 0.000 0.911 60 Q HN 0.514 nan 8.270 nan 0.000 0.418 61 H N -0.969 117.944 119.070 -0.262 0.000 2.457 61 H HA -0.010 4.545 4.556 -0.002 0.000 0.294 61 H C 2.187 177.453 175.328 -0.104 0.000 1.064 61 H CA 1.024 56.942 56.048 -0.218 0.000 1.330 61 H CB 0.164 29.733 29.762 -0.322 0.000 1.395 61 H HN 0.185 nan 8.280 nan 0.000 0.541 62 R N 0.457 120.978 120.500 0.035 0.000 2.115 62 R HA -0.119 4.220 4.340 -0.001 0.000 0.226 62 R C 1.728 178.048 176.300 0.033 0.000 1.100 62 R CA 0.928 57.051 56.100 0.039 0.000 0.980 62 R CB 0.267 30.589 30.300 0.037 0.000 0.875 62 R HN 0.291 nan 8.270 nan 0.000 0.445 63 Q N 0.188 119.995 119.800 0.011 0.000 2.079 63 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 63 Q C 1.978 177.995 176.000 0.029 0.000 0.974 63 Q CA 1.229 57.039 55.803 0.012 0.000 0.840 63 Q CB -0.322 28.410 28.738 -0.011 0.000 0.898 63 Q HN 0.321 nan 8.270 nan 0.000 0.430 64 R N 0.359 120.878 120.500 0.031 0.000 2.081 64 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 64 R C 2.078 178.437 176.300 0.099 0.000 1.131 64 R CA 0.971 57.105 56.100 0.057 0.000 0.960 64 R CB -0.028 30.316 30.300 0.074 0.000 0.856 64 R HN 0.168 nan 8.270 nan 0.000 0.436 65 I N 1.136 121.770 120.570 0.105 0.000 2.226 65 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 65 I C 2.347 178.578 176.117 0.190 0.000 1.100 65 I CA 1.241 62.630 61.300 0.150 0.000 1.374 65 I CB -1.072 36.976 38.000 0.080 0.000 1.057 65 I HN 0.257 nan 8.210 nan 0.000 0.413 66 L N 0.693 121.985 121.223 0.114 0.000 2.056 66 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 66 L C 2.881 179.804 176.870 0.089 0.000 1.078 66 L CA 1.203 56.102 54.840 0.100 0.000 0.749 66 L CB -0.746 41.346 42.059 0.056 0.000 0.901 66 L HN 0.164 nan 8.230 nan 0.000 0.433 67 A N -0.695 122.164 122.820 0.064 0.000 1.892 67 A HA -0.276 4.043 4.320 -0.001 0.000 0.218 67 A C 2.547 180.132 177.584 0.001 0.000 1.188 67 A CA 2.406 54.461 52.037 0.031 0.000 0.631 67 A CB -0.770 18.244 19.000 0.024 0.000 0.822 67 A HN 0.366 nan 8.150 nan 0.000 0.447 68 S N -2.163 113.546 115.700 0.015 0.000 2.436 68 S HA 0.124 4.593 4.470 -0.001 0.000 0.228 68 S C -0.092 174.209 174.600 -0.499 0.000 1.014 68 S CA 0.295 58.388 58.200 -0.178 0.000 0.950 68 S CB -0.241 62.903 63.200 -0.093 0.000 0.784 68 S HN 0.333 nan 8.310 nan 0.000 0.504 69 F N 2.006 121.980 119.950 0.040 0.000 2.809 69 F HA 0.416 4.942 4.527 -0.002 0.000 0.369 69 F C 0.213 176.018 175.800 0.008 0.000 1.225 69 F CA -1.044 56.971 58.000 0.026 0.000 1.201 69 F CB 0.311 39.325 39.000 0.023 0.000 1.527 69 F HN -0.094 nan 8.300 nan 0.000 0.565 70 K N 0.988 121.440 120.400 0.086 0.000 2.325 70 K HA 0.264 4.583 4.320 -0.001 0.000 0.258 70 K C 0.458 177.097 176.600 0.065 0.000 1.250 70 K CA 1.161 57.481 56.287 0.055 0.000 1.260 70 K CB -1.973 30.539 32.500 0.020 0.000 0.785 70 K HN 1.293 nan 8.250 nan 0.000 0.501 71 D N -0.176 120.259 120.400 0.059 0.000 3.763 71 D HA 0.303 4.942 4.640 -0.001 0.000 0.232 71 D C 0.409 176.732 176.300 0.039 0.000 1.108 71 D CA 1.182 55.204 54.000 0.038 0.000 1.117 71 D CB -1.625 39.187 40.800 0.020 0.000 0.846 71 D HN 2.108 nan 8.370 nan 0.000 0.405 72 A N 0.921 123.763 122.820 0.038 0.000 2.239 72 A HA 0.788 5.107 4.320 -0.001 0.000 0.303 72 A C 0.853 178.412 177.584 -0.042 0.000 1.114 72 A CA 0.008 52.050 52.037 0.008 0.000 0.871 72 A CB 0.654 19.648 19.000 -0.011 0.000 1.201 72 A HN 0.997 nan 8.150 nan 0.000 0.506 73 K N 0.113 120.471 120.400 -0.069 0.000 2.419 73 K HA 0.076 4.395 4.320 -0.001 0.000 0.282 73 K C 0.741 177.250 176.600 -0.153 0.000 1.056 73 K CA 0.467 56.698 56.287 -0.095 0.000 1.035 73 K CB 0.473 32.916 32.500 -0.095 0.000 0.921 73 K HN 0.663 nan 8.250 nan 0.000 0.472 74 E N 2.234 122.330 120.200 -0.174 0.000 2.393 74 E HA -0.184 4.165 4.350 -0.001 0.000 0.201 74 E C 1.270 177.507 176.600 -0.604 0.000 1.025 74 E CA 1.480 57.696 56.400 -0.307 0.000 0.856 74 E CB -0.017 29.554 29.700 -0.216 0.000 0.771 74 E HN 0.590 nan 8.360 nan 0.000 0.526 75 S N -1.260 114.214 115.700 -0.378 0.000 2.414 75 S HA 0.051 4.520 4.470 -0.001 0.000 0.227 75 S C 1.947 176.408 174.600 -0.232 0.000 1.022 75 S CA 0.849 58.854 58.200 -0.325 0.000 0.958 75 S CB -0.205 62.919 63.200 -0.126 0.000 0.797 75 S HN 0.407 nan 8.310 nan 0.000 0.493 76 A N 1.323 124.035 122.820 -0.180 0.000 2.014 76 A HA 0.213 4.532 4.320 -0.001 0.000 0.218 76 A C 2.118 179.677 177.584 -0.041 0.000 1.163 76 A CA 0.768 52.750 52.037 -0.092 0.000 0.652 76 A CB -0.595 18.335 19.000 -0.116 0.000 0.808 76 A HN 0.557 nan 8.150 nan 0.000 0.449 77 L N -1.588 119.548 121.223 -0.144 0.000 1.970 77 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 77 L C 2.564 179.485 176.870 0.084 0.000 1.071 77 L CA 1.864 56.665 54.840 -0.066 0.000 0.751 77 L CB -0.867 41.116 42.059 -0.127 0.000 0.889 77 L HN 0.551 nan 8.230 nan 0.000 0.432 78 Y N -1.336 119.003 120.300 0.065 0.000 2.181 78 Y HA -0.399 4.150 4.550 -0.001 0.000 0.284 78 Y C 2.777 178.731 175.900 0.090 0.000 1.179 78 Y CA 1.242 59.381 58.100 0.065 0.000 1.179 78 Y CB -0.473 38.023 38.460 0.060 0.000 0.973 78 Y HN 0.331 nan 8.280 nan 0.000 0.519 79 H N 0.028 119.200 119.070 0.171 0.000 2.307 79 H HA -0.138 4.417 4.556 -0.002 0.000 0.303 79 H C 2.131 177.573 175.328 0.190 0.000 1.073 79 H CA 1.920 58.061 56.048 0.155 0.000 1.338 79 H CB -0.005 29.817 29.762 0.099 0.000 1.389 79 H HN 0.161 nan 8.280 nan 0.000 0.503 80 E N 0.439 120.707 120.200 0.113 0.000 2.047 80 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 80 E C 2.375 178.987 176.600 0.020 0.000 0.987 80 E CA 1.281 57.697 56.400 0.027 0.000 0.799 80 E CB -0.457 29.251 29.700 0.015 0.000 0.752 80 E HN 0.576 nan 8.360 nan 0.000 0.449 81 L N 0.026 121.278 121.223 0.048 0.000 2.046 81 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 81 L C 2.452 179.352 176.870 0.051 0.000 1.077 81 L CA 1.705 56.575 54.840 0.050 0.000 0.747 81 L CB -0.726 41.393 42.059 0.100 0.000 0.896 81 L HN 0.197 nan 8.230 nan 0.000 0.432 82 T N -2.094 112.480 114.554 0.034 0.000 2.684 82 T HA -0.208 4.141 4.350 -0.001 0.000 0.267 82 T C 1.847 176.490 174.700 -0.095 0.000 1.036 82 T CA 1.168 63.249 62.100 -0.031 0.000 1.148 82 T CB -0.344 68.471 68.868 -0.087 0.000 0.863 82 T HN 0.369 nan 8.240 nan 0.000 0.436 83 H N 0.575 119.566 119.070 -0.131 0.000 2.387 83 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 83 H C 2.380 177.675 175.328 -0.055 0.000 1.099 83 H CA 1.167 57.141 56.048 -0.123 0.000 1.315 83 H CB -0.206 29.441 29.762 -0.191 0.000 1.380 83 H HN 0.261 nan 8.280 nan 0.000 0.513 84 I N 0.443 121.046 120.570 0.055 0.000 2.163 84 I HA -0.232 3.937 4.170 -0.001 0.000 0.243 84 I C 2.632 178.837 176.117 0.147 0.000 1.085 84 I CA 0.902 62.214 61.300 0.020 0.000 1.347 84 I CB -0.964 36.963 38.000 -0.121 0.000 1.044 84 I HN 0.051 nan 8.210 nan 0.000 0.408 85 V N 1.830 121.838 119.914 0.157 0.000 2.307 85 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 85 V C 2.497 178.655 176.094 0.106 0.000 1.045 85 V CA 1.709 64.126 62.300 0.196 0.000 1.024 85 V CB -0.512 31.413 31.823 0.169 0.000 0.651 85 V HN 0.285 nan 8.190 nan 0.000 0.449 86 I N -0.054 120.538 120.570 0.037 0.000 2.127 86 I HA -0.293 3.876 4.170 -0.001 0.000 0.241 86 I C 2.495 178.628 176.117 0.027 0.000 1.075 86 I CA 1.914 63.216 61.300 0.004 0.000 1.334 86 I CB -0.851 37.117 38.000 -0.054 0.000 1.040 86 I HN 0.209 nan 8.210 nan 0.000 0.405 87 K N 0.694 121.132 120.400 0.063 0.000 2.160 87 K HA -0.257 4.062 4.320 -0.001 0.000 0.206 87 K C 1.751 178.464 176.600 0.188 0.000 1.047 87 K CA 2.147 58.501 56.287 0.112 0.000 0.930 87 K CB -0.277 32.289 32.500 0.110 0.000 0.720 87 K HN 0.386 nan 8.250 nan 0.000 0.450 88 D N 0.295 120.814 120.400 0.197 0.000 2.137 88 D HA -0.093 4.546 4.640 -0.001 0.000 0.202 88 D C 1.589 177.957 176.300 0.113 0.000 0.970 88 D CA 0.988 55.134 54.000 0.243 0.000 0.837 88 D CB 0.125 41.111 40.800 0.311 0.000 0.981 88 D HN 0.067 nan 8.370 nan 0.000 0.475 89 N N -0.111 118.611 118.700 0.036 0.000 2.171 89 N HA -0.047 4.692 4.740 -0.001 0.000 0.184 89 N C 1.988 177.441 175.510 -0.095 0.000 1.021 89 N CA 0.588 53.601 53.050 -0.062 0.000 0.854 89 N CB -0.113 38.328 38.487 -0.077 0.000 0.994 89 N HN 0.310 nan 8.380 nan 0.000 0.426 90 L N -0.340 120.813 121.223 -0.116 0.000 2.023 90 L HA -0.091 4.249 4.340 -0.001 0.000 0.205 90 L C 2.270 179.134 176.870 -0.011 0.000 1.073 90 L CA 0.906 55.577 54.840 -0.281 0.000 0.745 90 L CB -0.566 41.183 42.059 -0.516 0.000 0.900 90 L HN 0.016 nan 8.230 nan 0.000 0.435 91 F N 0.486 120.438 119.950 0.004 0.000 2.126 91 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 91 F C 2.816 178.659 175.800 0.071 0.000 1.096 91 F CA 1.615 59.677 58.000 0.104 0.000 1.255 91 F CB -0.494 38.592 39.000 0.142 0.000 0.997 91 F HN -0.020 nan 8.300 nan 0.000 0.479 92 S N -0.850 114.711 115.700 -0.231 0.000 2.382 92 S HA -0.209 4.261 4.470 -0.001 0.000 0.228 92 S C 2.289 176.717 174.600 -0.287 0.000 1.027 92 S CA 1.675 59.682 58.200 -0.321 0.000 0.991 92 S CB -0.975 62.120 63.200 -0.175 0.000 0.823 92 S HN 0.555 nan 8.310 nan 0.000 0.469 93 C N 1.245 120.437 119.300 -0.180 0.000 2.475 93 C HA 0.294 4.754 4.460 -0.001 0.000 0.279 93 C C 3.041 177.933 174.990 -0.163 0.000 1.322 93 C CA 0.278 59.215 59.018 -0.135 0.000 1.734 93 C CB -1.520 26.183 27.740 -0.061 0.000 2.005 93 C HN 0.724 nan 8.230 nan 0.000 0.495 94 A N 0.087 122.817 122.820 -0.150 0.000 1.898 94 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 94 A C 2.052 179.435 177.584 -0.335 0.000 1.181 94 A CA 1.974 53.792 52.037 -0.365 0.000 0.620 94 A CB -0.591 18.272 19.000 -0.229 0.000 0.819 94 A HN 0.461 nan 8.150 nan 0.000 0.442 95 M N 0.469 119.852 119.600 -0.360 0.000 2.159 95 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 95 M C 1.493 177.682 176.300 -0.186 0.000 1.063 95 M CA 1.440 56.552 55.300 -0.313 0.000 1.110 95 M CB -0.685 31.542 32.600 -0.622 0.000 1.374 95 M HN 0.401 nan 8.290 nan 0.000 0.411 96 N N 0.078 118.658 118.700 -0.201 0.000 2.223 96 N HA -0.074 4.665 4.740 -0.001 0.000 0.185 96 N C 1.568 177.040 175.510 -0.063 0.000 1.016 96 N CA 1.580 54.553 53.050 -0.129 0.000 0.863 96 N CB -0.312 38.092 38.487 -0.138 0.000 0.983 96 N HN 0.496 nan 8.380 nan 0.000 0.429 97 A N 0.931 123.709 122.820 -0.071 0.000 1.898 97 A HA 0.048 4.368 4.320 -0.001 0.000 0.214 97 A C 2.328 180.043 177.584 0.218 0.000 1.183 97 A CA 0.486 52.537 52.037 0.022 0.000 0.622 97 A CB -0.448 18.527 19.000 -0.040 0.000 0.824 97 A HN 0.149 nan 8.150 nan 0.000 0.444 98 I N -0.445 120.240 120.570 0.192 0.000 2.163 98 I HA -0.206 3.963 4.170 -0.001 0.000 0.243 98 I C 2.163 178.552 176.117 0.452 0.000 1.085 98 I CA 1.076 62.593 61.300 0.361 0.000 1.347 98 I CB -0.198 37.961 38.000 0.265 0.000 1.044 98 I HN 0.133 nan 8.210 nan 0.000 0.408 99 V N 1.111 121.171 119.914 0.244 0.000 3.186 99 V HA -0.148 3.971 4.120 -0.001 0.000 0.270 99 V C 2.119 178.428 176.094 0.358 0.000 1.149 99 V CA 1.732 64.207 62.300 0.292 0.000 1.160 99 V CB -0.653 31.224 31.823 0.090 0.000 0.758 99 V HN 0.576 nan 8.190 nan 0.000 0.516 100 G N -2.047 106.904 108.800 0.251 0.000 2.920 100 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.208 100 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.208 100 G C 0.838 175.699 174.900 -0.066 0.000 1.159 100 G CA 0.122 45.248 45.100 0.043 0.000 0.784 100 G HN 0.605 nan 8.290 nan 0.000 0.535 101 Y N -0.877 119.526 120.300 0.171 0.000 2.555 101 Y HA 0.481 5.030 4.550 -0.002 0.000 0.259 101 Y C -0.216 175.546 175.900 -0.229 0.000 1.179 101 Y CA -1.135 56.947 58.100 -0.031 0.000 1.230 101 Y CB 0.204 38.592 38.460 -0.121 0.000 1.146 101 Y HN -0.018 nan 8.280 nan 0.000 0.526 102 F N 0.281 120.195 119.950 -0.060 0.000 2.546 102 F HA 0.369 4.895 4.527 -0.001 0.000 0.320 102 F C 0.076 175.598 175.800 -0.464 0.000 1.076 102 F CA -1.883 55.887 58.000 -0.383 0.000 0.928 102 F CB 1.409 39.935 39.000 -0.789 0.000 1.189 102 F HN -0.214 nan 8.300 nan 0.000 0.465 103 E N 2.319 122.339 120.200 -0.300 0.000 2.197 103 E HA 0.410 4.759 4.350 -0.001 0.000 0.281 103 E C -1.789 174.607 176.600 -0.341 0.000 0.995 103 E CA -0.352 55.934 56.400 -0.191 0.000 0.808 103 E CB 0.767 30.397 29.700 -0.116 0.000 1.093 103 E HN 0.476 nan 8.360 nan 0.000 0.394 104 F N 3.374 123.357 119.950 0.055 0.000 2.427 104 F HA 0.321 4.847 4.527 -0.001 0.000 0.348 104 F C -0.342 175.470 175.800 0.020 0.000 1.125 104 F CA -0.926 57.097 58.000 0.037 0.000 0.989 104 F CB 1.464 40.473 39.000 0.016 0.000 1.165 104 F HN 0.404 nan 8.300 nan 0.000 0.442 105 N N 4.522 123.333 118.700 0.185 0.000 2.527 105 N HA 0.416 5.155 4.740 -0.001 0.000 0.236 105 N C -0.933 174.647 175.510 0.117 0.000 0.999 105 N CA -0.203 52.916 53.050 0.115 0.000 0.935 105 N CB 0.906 39.434 38.487 0.068 0.000 1.132 105 N HN 0.460 nan 8.380 nan 0.000 0.511 106 I N 1.005 121.634 120.570 0.097 0.000 2.304 106 I HA 0.084 4.253 4.170 -0.001 0.000 0.291 106 I C 0.176 176.319 176.117 0.042 0.000 1.018 106 I CA -0.651 60.688 61.300 0.064 0.000 1.260 106 I CB 0.856 38.876 38.000 0.034 0.000 1.390 106 I HN 0.435 nan 8.210 nan 0.000 0.475 107 D N 6.197 126.620 120.400 0.039 0.000 2.346 107 D HA -0.006 4.634 4.640 -0.001 0.000 0.260 107 D C 1.231 177.544 176.300 0.022 0.000 1.252 107 D CA 0.111 54.129 54.000 0.030 0.000 0.895 107 D CB 0.832 41.650 40.800 0.029 0.000 1.097 107 D HN 0.489 nan 8.370 nan 0.000 0.489 108 E N 2.911 123.122 120.200 0.018 0.000 2.095 108 E HA -0.369 3.980 4.350 -0.001 0.000 0.212 108 E C 1.964 178.572 176.600 0.014 0.000 1.044 108 E CA 1.631 58.040 56.400 0.014 0.000 0.857 108 E CB -0.231 29.476 29.700 0.012 0.000 0.764 108 E HN 0.703 nan 8.360 nan 0.000 0.462 109 A N 1.234 124.063 122.820 0.015 0.000 1.884 109 A HA -0.325 3.994 4.320 -0.001 0.000 0.219 109 A C 2.071 179.666 177.584 0.018 0.000 1.197 109 A CA 2.092 54.138 52.037 0.015 0.000 0.637 109 A CB -0.714 18.294 19.000 0.014 0.000 0.827 109 A HN 0.323 nan 8.150 nan 0.000 0.450 110 E N -0.983 119.229 120.200 0.020 0.000 2.058 110 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 110 E C 1.947 178.564 176.600 0.028 0.000 0.997 110 E CA 1.349 57.764 56.400 0.025 0.000 0.801 110 E CB -0.224 29.492 29.700 0.026 0.000 0.746 110 E HN 0.466 nan 8.360 nan 0.000 0.450 111 L N 1.465 122.701 121.223 0.022 0.000 2.013 111 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 111 L C 2.496 179.378 176.870 0.019 0.000 1.073 111 L CA 3.103 57.953 54.840 0.016 0.000 0.753 111 L CB -0.848 41.214 42.059 0.006 0.000 0.890 111 L HN 0.058 nan 8.230 nan 0.000 0.432 112 K N -0.633 119.777 120.400 0.017 0.000 2.057 112 K HA -0.181 4.138 4.320 -0.001 0.000 0.207 112 K C 1.933 178.548 176.600 0.026 0.000 1.049 112 K CA 1.820 58.117 56.287 0.017 0.000 0.931 112 K CB -1.390 31.119 32.500 0.013 0.000 0.714 112 K HN 0.634 nan 8.250 nan 0.000 0.440 113 N N 0.562 119.281 118.700 0.032 0.000 2.166 113 N HA -0.107 4.633 4.740 -0.001 0.000 0.186 113 N C 1.884 177.437 175.510 0.073 0.000 1.019 113 N CA 1.609 54.684 53.050 0.042 0.000 0.856 113 N CB -0.205 38.302 38.487 0.033 0.000 0.993 113 N HN 0.245 nan 8.380 nan 0.000 0.426 114 V N 1.691 121.657 119.914 0.087 0.000 2.427 114 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 114 V C 2.365 178.495 176.094 0.059 0.000 1.051 114 V CA 1.178 63.565 62.300 0.146 0.000 1.048 114 V CB -0.328 31.579 31.823 0.141 0.000 0.666 114 V HN 0.259 nan 8.190 nan 0.000 0.456 115 M N -0.572 119.045 119.600 0.027 0.000 2.099 115 M HA -0.190 4.290 4.480 -0.001 0.000 0.262 115 M C 2.278 178.582 176.300 0.007 0.000 1.067 115 M CA 1.948 57.248 55.300 0.001 0.000 1.124 115 M CB -0.508 32.092 32.600 -0.001 0.000 1.353 115 M HN 0.392 nan 8.290 nan 0.000 0.410 116 E N 0.399 120.613 120.200 0.023 0.000 2.049 116 E HA -0.207 4.142 4.350 -0.001 0.000 0.198 116 E C 1.989 178.608 176.600 0.031 0.000 1.007 116 E CA 1.643 58.057 56.400 0.024 0.000 0.809 116 E CB -0.292 29.424 29.700 0.027 0.000 0.749 116 E HN 0.543 nan 8.360 nan 0.000 0.450 117 G N 0.810 109.648 108.800 0.063 0.000 2.479 117 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 117 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 117 G C 1.537 176.456 174.900 0.031 0.000 1.115 117 G CA 0.552 45.706 45.100 0.089 0.000 0.757 117 G HN 0.208 nan 8.290 nan 0.000 0.560 118 L N 0.126 121.332 121.223 -0.027 0.000 2.127 118 L HA 0.064 4.403 4.340 -0.001 0.000 0.203 118 L C 3.500 180.348 176.870 -0.036 0.000 1.080 118 L CA 1.261 56.054 54.840 -0.078 0.000 0.768 118 L CB -0.512 41.478 42.059 -0.115 0.000 0.924 118 L HN 0.351 nan 8.230 nan 0.000 0.444 119 K N 0.802 121.190 120.400 -0.019 0.000 2.160 119 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 119 K C 2.354 178.951 176.600 -0.005 0.000 1.047 119 K CA 1.974 58.255 56.287 -0.011 0.000 0.930 119 K CB -1.547 30.950 32.500 -0.004 0.000 0.720 119 K HN 0.472 nan 8.250 nan 0.000 0.450 120 R N 0.322 120.822 120.500 0.001 0.000 2.148 120 R HA 0.203 4.542 4.340 -0.001 0.000 0.223 120 R C 1.409 177.710 176.300 0.002 0.000 1.088 120 R CA 1.742 57.845 56.100 0.005 0.000 0.985 120 R CB -1.112 29.197 30.300 0.015 0.000 0.880 120 R HN 0.986 nan 8.270 nan 0.000 0.451 121 D N -1.387 119.010 120.400 -0.005 0.000 2.411 121 D HA 0.623 5.262 4.640 -0.001 0.000 0.239 121 D C -0.310 175.975 176.300 -0.024 0.000 1.307 121 D CA 0.204 54.198 54.000 -0.009 0.000 0.930 121 D CB 0.265 41.066 40.800 0.001 0.000 1.395 121 D HN 0.785 nan 8.370 nan 0.000 0.536 128 D N -0.686 119.710 120.400 -0.006 0.000 2.272 128 D HA -0.042 4.597 4.640 -0.001 0.000 0.308 128 D C 1.351 177.645 176.300 -0.010 0.000 1.104 128 D CA 1.077 55.073 54.000 -0.007 0.000 0.939 128 D CB -0.038 40.759 40.800 -0.006 0.000 1.733 128 D HN 0.318 nan 8.370 nan 0.000 0.517 129 N N 0.634 119.328 118.700 -0.010 0.000 2.453 129 N HA -0.149 4.590 4.740 -0.001 0.000 0.183 129 N C 1.689 177.189 175.510 -0.017 0.000 1.041 129 N CA 2.177 55.219 53.050 -0.013 0.000 0.900 129 N CB -0.675 37.804 38.487 -0.013 0.000 0.961 129 N HN 0.171 nan 8.380 nan 0.000 0.443 130 T N -2.819 111.727 114.554 -0.014 0.000 2.896 130 T HA 0.056 4.405 4.350 -0.001 0.000 0.263 130 T C 1.868 176.556 174.700 -0.019 0.000 1.050 130 T CA 0.631 62.722 62.100 -0.016 0.000 1.140 130 T CB -0.803 68.060 68.868 -0.008 0.000 0.877 130 T HN 0.018 nan 8.240 nan 0.000 0.457 131 V N 1.969 121.872 119.914 -0.018 0.000 2.332 131 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 131 V C 2.964 179.040 176.094 -0.030 0.000 1.055 131 V CA 2.118 64.404 62.300 -0.024 0.000 1.038 131 V CB -0.851 30.960 31.823 -0.021 0.000 0.651 131 V HN 0.561 nan 8.190 nan 0.000 0.450 132 Q N -0.479 119.306 119.800 -0.026 0.000 2.167 132 Q HA -0.164 4.175 4.340 -0.001 0.000 0.202 132 Q C 2.252 178.229 176.000 -0.039 0.000 0.970 132 Q CA 1.558 57.344 55.803 -0.028 0.000 0.855 132 Q CB -0.126 28.599 28.738 -0.022 0.000 0.911 132 Q HN 0.656 nan 8.270 nan 0.000 0.438 133 A N 1.174 123.969 122.820 -0.040 0.000 1.855 133 A HA -0.166 4.153 4.320 -0.001 0.000 0.215 133 A C 1.959 179.507 177.584 -0.061 0.000 1.191 133 A CA 1.097 53.102 52.037 -0.053 0.000 0.613 133 A CB -0.542 18.430 19.000 -0.047 0.000 0.829 133 A HN 0.390 nan 8.150 nan 0.000 0.442 134 I N 0.156 120.697 120.570 -0.048 0.000 2.127 134 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 134 I C 3.015 179.095 176.117 -0.061 0.000 1.075 134 I CA 1.583 62.854 61.300 -0.048 0.000 1.334 134 I CB -1.652 36.325 38.000 -0.039 0.000 1.040 134 I HN 0.384 nan 8.210 nan 0.000 0.405 135 A N 0.560 123.346 122.820 -0.057 0.000 1.873 135 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 135 A C 2.226 179.779 177.584 -0.052 0.000 1.193 135 A CA 2.075 54.084 52.037 -0.047 0.000 0.629 135 A CB -0.904 18.078 19.000 -0.030 0.000 0.826 135 A HN 0.527 nan 8.150 nan 0.000 0.447 136 E N -0.440 119.718 120.200 -0.069 0.000 2.160 136 E HA -0.200 4.149 4.350 -0.001 0.000 0.195 136 E C 1.929 178.433 176.600 -0.160 0.000 0.991 136 E CA 1.254 57.591 56.400 -0.106 0.000 0.810 136 E CB -0.106 29.528 29.700 -0.110 0.000 0.742 136 E HN 0.537 nan 8.360 nan 0.000 0.466 137 K N 0.197 120.514 120.400 -0.137 0.000 2.228 137 K HA -0.037 4.282 4.320 -0.001 0.000 0.202 137 K C 2.055 178.576 176.600 -0.131 0.000 1.051 137 K CA 0.446 56.636 56.287 -0.162 0.000 0.960 137 K CB 0.148 32.575 32.500 -0.121 0.000 0.743 137 K HN 0.140 nan 8.250 nan 0.000 0.458 138 I N 1.859 122.385 120.570 -0.073 0.000 2.202 138 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 138 I C 2.384 178.483 176.117 -0.030 0.000 1.091 138 I CA 1.139 62.428 61.300 -0.018 0.000 1.368 138 I CB -0.943 37.084 38.000 0.045 0.000 1.058 138 I HN 0.022 nan 8.210 nan 0.000 0.410 139 I N 1.141 121.686 120.570 -0.041 0.000 2.127 139 I HA -0.283 3.887 4.170 -0.001 0.000 0.241 139 I C 2.429 178.497 176.117 -0.082 0.000 1.075 139 I CA 1.524 62.803 61.300 -0.036 0.000 1.334 139 I CB -1.262 36.718 38.000 -0.032 0.000 1.040 139 I HN 0.292 nan 8.210 nan 0.000 0.405 140 K N 0.707 120.978 120.400 -0.215 0.000 2.147 140 K HA -0.209 4.111 4.320 -0.001 0.000 0.205 140 K C 2.157 178.624 176.600 -0.222 0.000 1.049 140 K CA 1.212 57.295 56.287 -0.340 0.000 0.936 140 K CB -0.100 31.908 32.500 -0.819 0.000 0.722 140 K HN 0.263 nan 8.250 nan 0.000 0.446 141 K N 1.009 121.266 120.400 -0.237 0.000 1.973 141 K HA -0.162 4.158 4.320 -0.001 0.000 0.212 141 K C 2.198 178.609 176.600 -0.316 0.000 1.047 141 K CA 1.376 57.456 56.287 -0.346 0.000 0.937 141 K CB -0.217 32.124 32.500 -0.266 0.000 0.721 141 K HN 0.097 nan 8.250 nan 0.000 0.440 142 A N 1.399 124.146 122.820 -0.122 0.000 1.896 142 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 142 A C 2.063 179.673 177.584 0.044 0.000 1.206 142 A CA 1.752 53.796 52.037 0.012 0.000 0.647 142 A CB -0.865 18.158 19.000 0.037 0.000 0.828 142 A HN 0.328 nan 8.150 nan 0.000 0.455 143 L N -0.549 120.689 121.223 0.025 0.000 1.970 143 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 143 L C 2.703 179.585 176.870 0.020 0.000 1.071 143 L CA 1.765 56.645 54.840 0.066 0.000 0.751 143 L CB -1.221 40.930 42.059 0.153 0.000 0.889 143 L HN 0.227 nan 8.230 nan 0.000 0.432 144 V N -1.018 118.831 119.914 -0.108 0.000 2.392 144 V HA -0.289 3.830 4.120 -0.001 0.000 0.249 144 V C 2.380 178.541 176.094 0.112 0.000 1.059 144 V CA 1.313 63.490 62.300 -0.205 0.000 1.051 144 V CB -0.601 31.026 31.823 -0.327 0.000 0.658 144 V HN 0.230 nan 8.190 nan 0.000 0.455 145 F N 0.625 120.572 119.950 -0.004 0.000 2.259 145 F HA -0.036 4.490 4.527 -0.002 0.000 0.298 145 F C 2.206 177.996 175.800 -0.017 0.000 1.088 145 F CA 0.748 58.744 58.000 -0.007 0.000 1.358 145 F CB -1.375 37.647 39.000 0.036 0.000 1.040 145 F HN 0.282 nan 8.300 nan 0.000 0.505 146 N N -0.934 117.897 118.700 0.218 0.000 2.069 146 N HA -0.272 4.467 4.740 -0.001 0.000 0.191 146 N C 1.854 177.430 175.510 0.110 0.000 1.031 146 N CA 1.317 54.449 53.050 0.136 0.000 0.852 146 N CB -0.252 38.309 38.487 0.124 0.000 1.018 146 N HN 0.256 nan 8.380 nan 0.000 0.423 147 H N 1.120 120.219 119.070 0.049 0.000 2.293 147 H HA 0.038 4.593 4.556 -0.002 0.000 0.300 147 H C 1.891 177.181 175.328 -0.063 0.000 1.082 147 H CA 1.407 57.481 56.048 0.044 0.000 1.308 147 H CB -0.260 29.601 29.762 0.165 0.000 1.375 147 H HN 0.096 nan 8.280 nan 0.000 0.495 148 L N 0.168 121.271 121.223 -0.200 0.000 2.362 148 L HA -0.113 4.226 4.340 -0.001 0.000 0.219 148 L C 2.532 179.063 176.870 -0.566 0.000 1.134 148 L CA 0.967 55.395 54.840 -0.686 0.000 0.807 148 L CB -0.463 40.918 42.059 -1.129 0.000 0.927 148 L HN 0.468 nan 8.230 nan 0.000 0.447 149 Q N 0.481 120.142 119.800 -0.232 0.000 2.079 149 Q HA -0.208 4.132 4.340 -0.001 0.000 0.200 149 Q C 2.252 178.220 176.000 -0.053 0.000 0.974 149 Q CA 1.426 57.184 55.803 -0.075 0.000 0.840 149 Q CB 0.205 28.928 28.738 -0.024 0.000 0.898 149 Q HN 0.367 nan 8.270 nan 0.000 0.430 150 K N 0.538 120.872 120.400 -0.111 0.000 1.963 150 K HA -0.241 4.078 4.320 -0.001 0.000 0.216 150 K C 2.001 178.547 176.600 -0.091 0.000 1.045 150 K CA 1.707 57.939 56.287 -0.091 0.000 0.954 150 K CB -0.269 32.157 32.500 -0.123 0.000 0.732 150 K HN 0.192 nan 8.250 nan 0.000 0.442 151 E N -0.348 119.727 120.200 -0.208 0.000 2.113 151 E HA -0.237 4.112 4.350 -0.001 0.000 0.210 151 E C 1.655 178.315 176.600 0.099 0.000 1.040 151 E CA 1.948 58.277 56.400 -0.118 0.000 0.847 151 E CB -0.148 29.409 29.700 -0.238 0.000 0.755 151 E HN 0.439 nan 8.360 nan 0.000 0.459 152 W N 0.546 121.846 121.300 -0.001 0.000 2.800 152 W HA 0.169 4.828 4.660 -0.002 0.000 0.249 152 W C 0.266 176.785 176.519 0.000 0.000 1.294 152 W CA 0.345 57.706 57.345 0.026 0.000 1.402 152 W CB -0.254 29.251 29.460 0.075 0.000 1.126 152 W HN 0.069 nan 8.180 nan 0.000 0.652 153 K N 0.221 120.732 120.400 0.185 0.000 5.393 153 K HA -0.141 4.179 4.320 -0.001 0.000 0.381 153 K C -0.983 175.685 176.600 0.114 0.000 1.015 153 K CA 0.165 56.516 56.287 0.106 0.000 1.190 153 K CB -1.321 31.224 32.500 0.076 0.000 1.752 153 K HN -0.191 nan 8.250 nan 0.000 0.409 154 V N 1.555 121.529 119.914 0.101 0.000 2.709 154 V HA 0.570 4.689 4.120 -0.001 0.000 0.308 154 V C -0.608 175.508 176.094 0.036 0.000 1.062 154 V CA -0.515 61.831 62.300 0.076 0.000 0.901 154 V CB 2.144 34.033 31.823 0.110 0.000 1.003 154 V HN 0.576 nan 8.190 nan 0.000 0.425 155 E N 4.199 124.411 120.200 0.020 0.000 2.375 155 E HA 0.481 4.830 4.350 -0.001 0.000 0.280 155 E C -1.985 174.616 176.600 0.001 0.000 0.972 155 E CA -0.579 55.827 56.400 0.010 0.000 0.782 155 E CB 1.631 31.341 29.700 0.017 0.000 1.229 155 E HN 0.384 nan 8.360 nan 0.000 0.439 156 I N 4.026 124.592 120.570 -0.006 0.000 2.330 156 I HA 0.241 4.410 4.170 -0.001 0.000 0.286 156 I C 0.556 176.674 176.117 0.002 0.000 1.025 156 I CA -0.446 60.845 61.300 -0.014 0.000 1.197 156 I CB 0.259 38.236 38.000 -0.039 0.000 1.358 156 I HN 0.689 nan 8.210 nan 0.000 0.467 157 T N 0.703 115.268 114.554 0.018 0.000 2.868 157 T HA 0.147 4.496 4.350 -0.001 0.000 0.292 157 T C 1.088 175.834 174.700 0.076 0.000 1.028 157 T CA -0.494 61.633 62.100 0.045 0.000 1.059 157 T CB 1.663 70.557 68.868 0.043 0.000 0.991 157 T HN 0.481 nan 8.240 nan 0.000 0.531 158 D N 1.557 122.038 120.400 0.135 0.000 2.126 158 D HA -0.202 4.437 4.640 -0.001 0.000 0.190 158 D C 2.484 178.923 176.300 0.232 0.000 1.001 158 D CA 2.197 56.357 54.000 0.266 0.000 0.841 158 D CB -0.443 40.489 40.800 0.220 0.000 0.949 158 D HN 0.923 nan 8.370 nan 0.000 0.446 159 E N 0.735 121.016 120.200 0.134 0.000 2.049 159 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 159 E C 2.372 179.027 176.600 0.093 0.000 1.007 159 E CA 1.669 58.132 56.400 0.104 0.000 0.809 159 E CB -1.134 28.606 29.700 0.065 0.000 0.749 159 E HN 0.190 nan 8.360 nan 0.000 0.450 160 V N 0.822 120.774 119.914 0.063 0.000 2.287 160 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 160 V C 2.729 178.838 176.094 0.024 0.000 1.053 160 V CA 1.927 64.248 62.300 0.035 0.000 1.027 160 V CB -0.517 31.313 31.823 0.013 0.000 0.646 160 V HN 0.535 nan 8.190 nan 0.000 0.447 161 V N -0.260 119.654 119.914 -0.000 0.000 2.282 161 V HA -0.349 3.770 4.120 -0.001 0.000 0.249 161 V C 2.395 178.505 176.094 0.027 0.000 1.057 161 V CA 2.349 64.592 62.300 -0.096 0.000 1.032 161 V CB -0.841 30.744 31.823 -0.398 0.000 0.645 161 V HN 0.541 nan 8.190 nan 0.000 0.447 162 K N 0.230 120.733 120.400 0.172 0.000 2.103 162 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 162 K C 1.996 178.678 176.600 0.136 0.000 1.048 162 K CA 1.595 58.012 56.287 0.216 0.000 0.930 162 K CB -0.299 32.331 32.500 0.217 0.000 0.716 162 K HN 0.472 nan 8.250 nan 0.000 0.444 163 N N 0.344 119.102 118.700 0.097 0.000 2.270 163 N HA -0.098 4.642 4.740 -0.001 0.000 0.181 163 N C 1.790 177.348 175.510 0.080 0.000 1.016 163 N CA 0.885 53.982 53.050 0.079 0.000 0.870 163 N CB -0.148 38.372 38.487 0.056 0.000 0.979 163 N HN -0.027 nan 8.380 nan 0.000 0.431 164 V N 1.747 121.701 119.914 0.066 0.000 2.307 164 V HA -0.123 3.996 4.120 -0.001 0.000 0.245 164 V C 2.287 178.448 176.094 0.110 0.000 1.045 164 V CA 1.088 63.426 62.300 0.063 0.000 1.024 164 V CB -0.382 31.450 31.823 0.015 0.000 0.651 164 V HN 0.171 nan 8.190 nan 0.000 0.449 165 I N 1.135 121.777 120.570 0.120 0.000 2.113 165 I HA -0.194 3.975 4.170 -0.001 0.000 0.238 165 I C 2.861 179.107 176.117 0.214 0.000 1.070 165 I CA 1.819 63.225 61.300 0.175 0.000 1.332 165 I CB -0.885 37.230 38.000 0.191 0.000 1.044 165 I HN 0.396 nan 8.210 nan 0.000 0.402 166 S N 0.769 116.575 115.700 0.177 0.000 2.465 166 S HA -0.097 4.372 4.470 -0.001 0.000 0.241 166 S C 2.099 176.800 174.600 0.170 0.000 1.000 166 S CA 1.337 59.643 58.200 0.177 0.000 0.964 166 S CB -0.594 62.688 63.200 0.137 0.000 0.763 166 S HN 0.330 nan 8.310 nan 0.000 0.512 167 L N -0.989 120.328 121.223 0.157 0.000 2.529 167 L HA 0.126 4.465 4.340 -0.001 0.000 0.223 167 L C 2.139 179.115 176.870 0.177 0.000 1.113 167 L CA 0.265 55.182 54.840 0.128 0.000 0.861 167 L CB 0.005 42.126 42.059 0.103 0.000 1.012 167 L HN 0.535 nan 8.230 nan 0.000 0.461 168 Y N -0.807 119.543 120.300 0.083 0.000 2.231 168 Y HA -0.263 4.286 4.550 -0.002 0.000 0.294 168 Y C 2.442 178.401 175.900 0.098 0.000 1.120 168 Y CA 1.324 59.474 58.100 0.084 0.000 1.141 168 Y CB -0.394 38.099 38.460 0.054 0.000 1.022 168 Y HN 0.202 nan 8.280 nan 0.000 0.523 169 Y N 1.492 121.741 120.300 -0.084 0.000 2.200 169 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 169 Y C 2.432 178.255 175.900 -0.128 0.000 1.137 169 Y CA 2.209 60.208 58.100 -0.169 0.000 1.163 169 Y CB -0.780 37.641 38.460 -0.066 0.000 0.988 169 Y HN 0.370 nan 8.280 nan 0.000 0.518 170 E N 0.306 120.377 120.200 -0.215 0.000 2.110 170 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 170 E C 2.274 178.741 176.600 -0.222 0.000 0.988 170 E CA 1.447 57.669 56.400 -0.296 0.000 0.804 170 E CB -0.236 29.403 29.700 -0.102 0.000 0.745 170 E HN 0.532 nan 8.360 nan 0.000 0.458 171 K N 0.029 120.352 120.400 -0.129 0.000 2.062 171 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 171 K C 0.356 176.894 176.600 -0.104 0.000 1.051 171 K CA 1.563 57.806 56.287 -0.073 0.000 0.941 171 K CB 0.135 32.657 32.500 0.036 0.000 0.719 171 K HN 0.242 nan 8.250 nan 0.000 0.440 172 T N -3.048 111.389 114.554 -0.196 0.000 2.843 172 T HA 0.256 4.605 4.350 -0.001 0.000 0.302 172 T C 0.166 174.710 174.700 -0.260 0.000 1.232 172 T CA -1.129 60.857 62.100 -0.189 0.000 1.009 172 T CB 1.343 70.140 68.868 -0.118 0.000 1.254 172 T HN -0.100 nan 8.240 nan 0.000 0.504 173 N N 1.095 119.690 118.700 -0.175 0.000 2.038 173 N HA 0.100 4.839 4.740 -0.001 0.000 0.192 173 N C 1.471 176.905 175.510 -0.128 0.000 1.080 173 N CA 2.266 55.250 53.050 -0.111 0.000 0.867 173 N CB -1.220 37.227 38.487 -0.067 0.000 1.055 173 N HN 1.283 nan 8.380 nan 0.000 0.430 174 Q N -1.795 117.926 119.800 -0.132 0.000 0.711 174 Q HA -0.029 4.310 4.340 -0.001 0.000 0.342 174 Q C 0.018 175.972 176.000 -0.077 0.000 1.068 174 Q CA 1.753 57.474 55.803 -0.136 0.000 0.397 174 Q CB -2.067 26.517 28.738 -0.257 0.000 5.352 174 Q HN 1.105 nan 8.270 nan 0.000 0.379 175 S N -1.232 114.430 115.700 -0.065 0.000 2.511 175 S HA 0.867 5.337 4.470 -0.001 0.000 0.233 175 S C 0.087 174.642 174.600 -0.076 0.000 1.104 175 S CA 0.820 58.990 58.200 -0.050 0.000 1.129 175 S CB 0.138 63.321 63.200 -0.028 0.000 1.159 175 S HN 2.467 nan 8.310 nan 0.000 0.451 176 V N 1.968 121.804 119.914 -0.128 0.000 3.557 176 V HA 0.560 4.679 4.120 -0.001 0.000 0.335 176 V C 0.502 176.448 176.094 -0.248 0.000 1.061 176 V CA -0.384 61.714 62.300 -0.337 0.000 1.507 176 V CB 0.474 31.968 31.823 -0.548 0.000 0.821 176 V HN 0.558 nan 8.190 nan 0.000 0.496 177 R N 0.834 121.261 120.500 -0.122 0.000 2.156 177 R HA 0.092 4.431 4.340 -0.001 0.000 0.207 177 R C 1.907 178.225 176.300 0.030 0.000 1.040 177 R CA 1.514 57.559 56.100 -0.091 0.000 1.013 177 R CB 0.253 30.476 30.300 -0.130 0.000 0.931 177 R HN 0.876 nan 8.270 nan 0.000 0.465 178 E N -0.879 119.389 120.200 0.113 0.000 2.515 178 E HA -0.188 4.162 4.350 -0.001 0.000 0.201 178 E C 0.380 177.202 176.600 0.370 0.000 1.071 178 E CA 0.782 57.308 56.400 0.209 0.000 0.880 178 E CB -0.265 29.554 29.700 0.198 0.000 0.828 178 E HN 0.531 nan 8.360 nan 0.000 0.540 179 Y N 0.297 120.640 120.300 0.071 0.000 2.477 179 Y HA 0.147 4.696 4.550 -0.002 0.000 0.303 179 Y C 1.539 177.559 175.900 0.199 0.000 1.202 179 Y CA -0.310 57.854 58.100 0.107 0.000 1.282 179 Y CB 0.391 38.900 38.460 0.082 0.000 1.071 179 Y HN 0.182 nan 8.280 nan 0.000 0.510 180 L N -1.255 120.145 121.223 0.294 0.000 3.217 180 L HA 0.224 4.564 4.340 -0.001 0.000 0.288 180 L C -0.028 176.871 176.870 0.048 0.000 1.202 180 L CA 0.342 55.316 54.840 0.223 0.000 1.027 180 L CB 0.558 42.723 42.059 0.176 0.000 1.427 180 L HN -0.061 nan 8.230 nan 0.000 0.600 181 D N 0.167 120.608 120.400 0.068 0.000 2.431 181 D HA 0.167 4.806 4.640 -0.001 0.000 0.227 181 D C 0.465 176.769 176.300 0.007 0.000 1.030 181 D CA 0.978 54.986 54.000 0.013 0.000 0.897 181 D CB 0.425 41.238 40.800 0.021 0.000 1.058 181 D HN 0.359 nan 8.370 nan 0.000 0.500 182 D N 0.156 120.579 120.400 0.037 0.000 2.454 182 D HA 0.493 5.132 4.640 -0.001 0.000 0.225 182 D C 1.339 177.659 176.300 0.033 0.000 1.081 182 D CA 0.082 54.095 54.000 0.020 0.000 0.864 182 D CB 0.336 41.146 40.800 0.016 0.000 1.040 182 D HN 0.115 nan 8.370 nan 0.000 0.517 183 K N 1.272 121.683 120.400 0.019 0.000 2.056 183 K HA -0.359 3.960 4.320 -0.001 0.000 0.225 183 K C 2.275 178.923 176.600 0.079 0.000 1.053 183 K CA 2.731 59.049 56.287 0.051 0.000 0.966 183 K CB -1.468 31.044 32.500 0.020 0.000 0.735 183 K HN 0.825 nan 8.250 nan 0.000 0.455 184 Q N 0.566 120.381 119.800 0.026 0.000 2.224 184 Q HA -0.274 4.065 4.340 -0.001 0.000 0.213 184 Q C 1.963 177.941 176.000 -0.036 0.000 0.998 184 Q CA 2.462 58.263 55.803 -0.003 0.000 0.895 184 Q CB -0.369 28.356 28.738 -0.023 0.000 0.926 184 Q HN 0.804 nan 8.270 nan 0.000 0.417 185 K N -0.527 119.842 120.400 -0.052 0.000 2.137 185 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 185 K C 1.947 178.490 176.600 -0.095 0.000 1.052 185 K CA 0.721 56.899 56.287 -0.182 0.000 0.961 185 K CB -0.171 32.147 32.500 -0.303 0.000 0.741 185 K HN 0.117 nan 8.250 nan 0.000 0.452 186 F N 2.656 122.551 119.950 -0.091 0.000 2.171 186 F HA -0.160 4.367 4.527 -0.001 0.000 0.300 186 F C 2.045 177.826 175.800 -0.033 0.000 1.090 186 F CA 1.475 59.456 58.000 -0.030 0.000 1.293 186 F CB 0.131 39.129 39.000 -0.003 0.000 1.013 186 F HN -0.068 nan 8.300 nan 0.000 0.486 187 E N -0.112 120.120 120.200 0.054 0.000 2.274 187 E HA 0.021 4.370 4.350 -0.001 0.000 0.194 187 E C 2.361 178.899 176.600 -0.104 0.000 0.996 187 E CA 0.934 57.314 56.400 -0.033 0.000 0.840 187 E CB -0.665 29.061 29.700 0.043 0.000 0.772 187 E HN 0.446 nan 8.360 nan 0.000 0.491 188 G N -0.273 108.458 108.800 -0.116 0.000 2.402 188 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.216 188 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.216 188 G C 1.649 176.468 174.900 -0.136 0.000 1.162 188 G CA 0.838 45.864 45.100 -0.123 0.000 0.777 188 G HN 0.231 nan 8.290 nan 0.000 0.539 189 V N 0.499 120.304 119.914 -0.182 0.000 2.407 189 V HA -0.145 3.974 4.120 -0.001 0.000 0.248 189 V C 2.803 178.782 176.094 -0.191 0.000 1.055 189 V CA 1.918 64.113 62.300 -0.174 0.000 1.049 189 V CB -0.444 31.256 31.823 -0.205 0.000 0.662 189 V HN 0.327 nan 8.190 nan 0.000 0.455 190 R N -0.129 120.220 120.500 -0.252 0.000 2.081 190 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 190 R C 2.409 178.644 176.300 -0.109 0.000 1.131 190 R CA 2.103 58.086 56.100 -0.195 0.000 0.960 190 R CB -0.505 29.683 30.300 -0.187 0.000 0.856 190 R HN 0.564 nan 8.270 nan 0.000 0.436 191 T N 0.681 115.183 114.554 -0.087 0.000 2.684 191 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 191 T C 1.838 176.516 174.700 -0.037 0.000 1.036 191 T CA 1.462 63.533 62.100 -0.047 0.000 1.148 191 T CB -0.316 68.530 68.868 -0.037 0.000 0.863 191 T HN 0.419 nan 8.240 nan 0.000 0.436 192 A N 1.339 124.130 122.820 -0.048 0.000 1.877 192 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 192 A C 2.353 179.912 177.584 -0.043 0.000 1.186 192 A CA 1.266 53.282 52.037 -0.034 0.000 0.620 192 A CB -0.919 18.057 19.000 -0.040 0.000 0.822 192 A HN 0.471 nan 8.150 nan 0.000 0.443 193 L N -1.132 120.054 121.223 -0.061 0.000 2.046 193 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 193 L C 2.583 179.415 176.870 -0.064 0.000 1.077 193 L CA 1.282 56.085 54.840 -0.062 0.000 0.747 193 L CB -0.559 41.457 42.059 -0.071 0.000 0.896 193 L HN 0.481 nan 8.230 nan 0.000 0.432 194 L N 0.214 121.400 121.223 -0.063 0.000 2.083 194 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 194 L C 2.432 179.243 176.870 -0.098 0.000 1.083 194 L CA 1.840 56.638 54.840 -0.069 0.000 0.752 194 L CB -0.485 41.544 42.059 -0.049 0.000 0.899 194 L HN 0.290 nan 8.230 nan 0.000 0.433 195 E N -0.378 119.787 120.200 -0.059 0.000 2.028 195 E HA -0.227 4.122 4.350 -0.001 0.000 0.191 195 E C 2.110 178.645 176.600 -0.107 0.000 0.988 195 E CA 1.561 57.934 56.400 -0.044 0.000 0.799 195 E CB -0.159 29.576 29.700 0.059 0.000 0.755 195 E HN 0.596 nan 8.360 nan 0.000 0.447 196 E N 1.478 121.631 120.200 -0.078 0.000 2.160 196 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 196 E C 1.900 178.427 176.600 -0.120 0.000 0.991 196 E CA 1.624 57.971 56.400 -0.089 0.000 0.810 196 E CB -0.760 28.904 29.700 -0.061 0.000 0.742 196 E HN 0.393 nan 8.360 nan 0.000 0.466 197 R N -0.971 119.454 120.500 -0.124 0.000 2.062 197 R HA -0.028 4.311 4.340 -0.001 0.000 0.229 197 R C 2.484 178.681 176.300 -0.173 0.000 1.128 197 R CA 1.509 57.536 56.100 -0.121 0.000 0.960 197 R CB -0.195 30.050 30.300 -0.092 0.000 0.855 197 R HN 0.331 nan 8.270 nan 0.000 0.432 198 M N 0.404 119.832 119.600 -0.288 0.000 2.108 198 M HA -0.147 4.333 4.480 -0.001 0.000 0.261 198 M C 2.305 178.384 176.300 -0.368 0.000 1.066 198 M CA 1.265 56.290 55.300 -0.459 0.000 1.107 198 M CB -0.657 31.219 32.600 -1.207 0.000 1.356 198 M HN 0.113 nan 8.290 nan 0.000 0.406 199 V N 0.910 120.588 119.914 -0.394 0.000 2.233 199 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 199 V C 2.566 178.585 176.094 -0.124 0.000 1.050 199 V CA 1.677 63.728 62.300 -0.415 0.000 1.010 199 V CB -0.710 30.790 31.823 -0.539 0.000 0.637 199 V HN 0.433 nan 8.190 nan 0.000 0.444 200 L N -0.421 120.740 121.223 -0.104 0.000 2.187 200 L HA -0.176 4.163 4.340 -0.001 0.000 0.213 200 L C 2.675 179.513 176.870 -0.054 0.000 1.100 200 L CA 1.293 56.111 54.840 -0.036 0.000 0.765 200 L CB -0.607 41.424 42.059 -0.047 0.000 0.904 200 L HN 0.415 nan 8.230 nan 0.000 0.437 201 E N -0.428 119.691 120.200 -0.135 0.000 2.051 201 E HA -0.111 4.238 4.350 -0.001 0.000 0.189 201 E C 2.191 178.478 176.600 -0.523 0.000 0.979 201 E CA 1.383 57.553 56.400 -0.384 0.000 0.803 201 E CB -0.268 29.192 29.700 -0.399 0.000 0.761 201 E HN 0.393 nan 8.360 nan 0.000 0.451 202 T N 2.357 116.932 114.554 0.035 0.000 2.635 202 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 202 T C 2.123 177.145 174.700 0.538 0.000 1.040 202 T CA 1.242 63.663 62.100 0.535 0.000 1.156 202 T CB -0.329 69.102 68.868 0.940 0.000 0.863 202 T HN 0.112 nan 8.240 nan 0.000 0.430 203 I N 1.516 122.369 120.570 0.472 0.000 2.151 203 I HA -0.243 3.926 4.170 -0.001 0.000 0.243 203 I C 2.522 178.914 176.117 0.458 0.000 1.080 203 I CA 1.486 63.109 61.300 0.538 0.000 1.339 203 I CB -0.540 37.662 38.000 0.337 0.000 1.039 203 I HN 0.258 nan 8.210 nan 0.000 0.409 204 N N 0.465 119.279 118.700 0.190 0.000 2.430 204 N HA -0.213 4.527 4.740 -0.001 0.000 0.186 204 N C 1.569 177.198 175.510 0.199 0.000 1.032 204 N CA 1.364 54.496 53.050 0.136 0.000 0.893 204 N CB -0.265 38.219 38.487 -0.004 0.000 0.957 204 N HN 0.482 nan 8.380 nan 0.000 0.442 205 H N -2.399 116.663 119.070 -0.012 0.000 2.529 205 H HA 0.167 4.722 4.556 -0.001 0.000 0.277 205 H C -0.499 174.673 175.328 -0.261 0.000 1.004 205 H CA -0.386 55.519 56.048 -0.239 0.000 1.167 205 H CB 0.283 29.763 29.762 -0.470 0.000 1.445 205 H HN 0.092 nan 8.280 nan 0.000 0.554 206 F N 0.279 120.325 119.950 0.161 0.000 2.620 206 F HA 0.369 4.895 4.527 -0.001 0.000 0.320 206 F C -0.263 175.415 175.800 -0.202 0.000 1.069 206 F CA -1.185 56.768 58.000 -0.079 0.000 0.953 206 F CB 1.746 40.532 39.000 -0.357 0.000 1.322 206 F HN -0.287 nan 8.300 nan 0.000 0.479 207 K N 1.473 121.843 120.400 -0.050 0.000 2.235 207 K HA 0.565 4.884 4.320 -0.001 0.000 0.266 207 K C -1.621 174.833 176.600 -0.244 0.000 0.980 207 K CA -0.457 55.811 56.287 -0.032 0.000 0.849 207 K CB 1.321 33.847 32.500 0.044 0.000 1.098 207 K HN 0.307 nan 8.250 nan 0.000 0.445 208 F N 0.817 120.796 119.950 0.048 0.000 2.458 208 F HA 0.300 4.826 4.527 -0.001 0.000 0.330 208 F C 0.277 176.002 175.800 -0.125 0.000 1.082 208 F CA -0.799 57.133 58.000 -0.113 0.000 0.995 208 F CB 1.307 40.118 39.000 -0.315 0.000 1.170 208 F HN 0.506 nan 8.300 nan 0.000 0.478 209 H N 1.368 120.394 119.070 -0.073 0.000 2.538 209 H HA 0.529 5.084 4.556 -0.001 0.000 0.353 209 H C -1.660 173.554 175.328 -0.190 0.000 1.109 209 H CA -1.085 54.940 56.048 -0.038 0.000 1.192 209 H CB 0.992 30.760 29.762 0.010 0.000 1.555 209 H HN 0.392 nan 8.280 nan 0.000 0.518 210 F N 3.425 122.992 119.950 -0.639 0.000 2.391 210 F HA 0.168 4.694 4.527 -0.001 0.000 0.359 210 F C 0.750 176.380 175.800 -0.282 0.000 1.122 210 F CA -0.799 57.007 58.000 -0.324 0.000 1.120 210 F CB 0.674 39.545 39.000 -0.214 0.000 1.142 210 F HN 0.562 nan 8.300 nan 0.000 0.483 211 N N 4.915 123.666 118.700 0.084 0.000 2.819 211 N HA 0.112 4.851 4.740 -0.001 0.000 0.284 211 N C 0.400 175.977 175.510 0.113 0.000 1.196 211 N CA 0.380 53.512 53.050 0.136 0.000 1.114 211 N CB 0.031 38.580 38.487 0.103 0.000 1.437 211 N HN 0.706 nan 8.380 nan 0.000 0.518 212 L N 0.131 121.420 121.223 0.111 0.000 2.362 212 L HA 0.088 4.427 4.340 -0.001 0.000 0.204 212 L C 1.728 178.646 176.870 0.080 0.000 1.060 212 L CA 0.469 55.362 54.840 0.088 0.000 0.827 212 L CB -0.226 41.870 42.059 0.063 0.000 1.027 212 L HN 0.285 nan 8.230 nan 0.000 0.474 213 T N -1.020 113.588 114.554 0.089 0.000 2.988 213 T HA 0.309 4.658 4.350 -0.001 0.000 0.240 213 T C 0.563 175.309 174.700 0.077 0.000 1.014 213 T CA 0.914 63.059 62.100 0.075 0.000 1.155 213 T CB 0.572 69.485 68.868 0.075 0.000 0.872 213 T HN 0.413 nan 8.240 nan 0.000 0.440 214 G N -0.378 108.484 108.800 0.103 0.000 2.576 214 G HA2 0.566 4.525 3.960 -0.001 0.000 0.290 214 G HA3 0.566 4.525 3.960 -0.001 0.000 0.290 214 G C -0.966 174.008 174.900 0.123 0.000 1.442 214 G CA -0.085 45.068 45.100 0.088 0.000 0.792 214 G HN 0.424 nan 8.290 nan 0.000 0.491 215 Q N 0.000 119.846 119.800 0.076 0.000 2.315 215 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 215 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 215 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 215 Q HN 0.000 nan 8.270 nan 0.000 0.481