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 3ocr_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSVRDRVSPQ EWEVRVKLAA AYRLAALKRW TDHIYTHFSA RVPGPDEHFL DATA SEQUENCE INAFGLLFDE ITASNLVKVD IDGTIVDDPT GLGINYAGYV IHSAIHAARH DATA SEQUENCE DLQAVLHTHT RDGIAVSAQK DGLLPISQHS IAFSGRVAYH GYEGIALDLS DATA SEQUENCE ERERLVADLG DKSVXILRNH GLLTGGVSVE HAIQQLHALE YACNIQIAAQ DATA SEQUENCE SAGNAELVFP PREVIAKVEE QAKAIXXGNG PGVARHWNAL IRELERSGTD DATA SEQUENCE YRD 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 19 G C 0.000 174.822 174.900 -0.130 0.000 0.946 19 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 20 S N 0.934 116.590 115.700 -0.073 0.000 2.383 20 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 20 S C 2.586 177.152 174.600 -0.056 0.000 1.026 20 S CA 1.903 60.067 58.200 -0.060 0.000 0.981 20 S CB 0.024 63.206 63.200 -0.030 0.000 0.818 20 S HN 0.473 nan 8.310 nan 0.000 0.472 21 V N 2.054 121.954 119.914 -0.023 0.000 2.287 21 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 21 V C 2.625 178.699 176.094 -0.033 0.000 1.053 21 V CA 2.233 64.557 62.300 0.040 0.000 1.027 21 V CB -0.691 31.244 31.823 0.186 0.000 0.646 21 V HN 0.475 nan 8.190 nan 0.000 0.447 22 R N -0.191 120.122 120.500 -0.312 0.000 2.189 22 R HA -0.160 4.179 4.340 -0.001 0.000 0.223 22 R C 1.790 177.889 176.300 -0.335 0.000 1.092 22 R CA 1.470 57.184 56.100 -0.644 0.000 0.989 22 R CB -0.226 29.178 30.300 -1.493 0.000 0.876 22 R HN 0.509 nan 8.270 nan 0.000 0.457 23 D N 0.093 120.361 120.400 -0.221 0.000 2.219 23 D HA -0.136 4.504 4.640 -0.001 0.000 0.205 23 D C 1.574 177.825 176.300 -0.081 0.000 0.970 23 D CA 1.174 55.090 54.000 -0.140 0.000 0.851 23 D CB 0.149 40.885 40.800 -0.107 0.000 0.943 23 D HN 0.482 nan 8.370 nan 0.000 0.488 24 R N -0.206 120.263 120.500 -0.052 0.000 2.404 24 R HA 0.187 4.527 4.340 -0.001 0.000 0.237 24 R C 0.501 176.806 176.300 0.010 0.000 0.907 24 R CA -0.117 55.973 56.100 -0.017 0.000 1.063 24 R CB 0.133 30.427 30.300 -0.009 0.000 1.134 24 R HN 0.067 nan 8.270 nan 0.000 0.529 25 V N -0.045 119.887 119.914 0.030 0.000 2.834 25 V HA 0.545 4.664 4.120 -0.001 0.000 0.313 25 V C 0.422 176.557 176.094 0.068 0.000 1.060 25 V CA -0.912 61.431 62.300 0.073 0.000 0.989 25 V CB 1.726 33.637 31.823 0.147 0.000 1.041 25 V HN 0.315 nan 8.190 nan 0.000 0.459 26 S N 2.130 117.872 115.700 0.070 0.000 2.579 26 S HA 0.297 4.766 4.470 -0.001 0.000 0.275 26 S C -1.587 173.076 174.600 0.105 0.000 1.345 26 S CA -0.290 57.946 58.200 0.060 0.000 1.031 26 S CB 0.608 63.831 63.200 0.039 0.000 0.892 26 S HN 0.742 nan 8.310 nan 0.000 0.529 27 P HA -0.115 nan 4.420 nan 0.000 0.217 27 P C 1.250 178.637 177.300 0.144 0.000 1.148 27 P CA 1.223 64.401 63.100 0.129 0.000 0.828 27 P CB 0.015 31.759 31.700 0.075 0.000 0.783 28 Q N -0.527 119.324 119.800 0.086 0.000 2.079 28 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 28 Q C 2.187 178.221 176.000 0.057 0.000 0.974 28 Q CA 1.447 57.284 55.803 0.056 0.000 0.840 28 Q CB -0.910 27.840 28.738 0.021 0.000 0.898 28 Q HN 0.411 nan 8.270 nan 0.000 0.430 29 E N -0.143 120.100 120.200 0.073 0.000 2.051 29 E HA -0.219 4.131 4.350 -0.001 0.000 0.192 29 E C 1.618 178.280 176.600 0.104 0.000 0.991 29 E CA 0.986 57.429 56.400 0.071 0.000 0.799 29 E CB -0.333 29.416 29.700 0.082 0.000 0.748 29 E HN 0.564 nan 8.360 nan 0.000 0.449 30 W N 1.570 122.877 121.300 0.011 0.000 2.321 30 W HA -0.232 4.428 4.660 -0.001 0.000 0.306 30 W C 1.596 178.138 176.519 0.038 0.000 1.217 30 W CA 1.605 58.963 57.345 0.021 0.000 1.257 30 W CB 0.012 29.480 29.460 0.013 0.000 1.145 30 W HN 0.174 nan 8.180 nan 0.000 0.509 31 E N -0.013 120.200 120.200 0.021 0.000 2.150 31 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 31 E C 2.139 178.684 176.600 -0.092 0.000 0.985 31 E CA 1.123 57.498 56.400 -0.042 0.000 0.814 31 E CB -0.709 29.021 29.700 0.049 0.000 0.752 31 E HN 0.242 nan 8.360 nan 0.000 0.466 32 V N 0.987 120.855 119.914 -0.077 0.000 2.591 32 V HA -0.143 3.976 4.120 -0.001 0.000 0.249 32 V C 2.350 178.390 176.094 -0.089 0.000 1.053 32 V CA 1.133 63.393 62.300 -0.066 0.000 1.068 32 V CB -0.372 31.427 31.823 -0.041 0.000 0.689 32 V HN 0.141 nan 8.190 nan 0.000 0.462 33 R N -0.339 120.049 120.500 -0.187 0.000 2.081 33 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 33 R C 2.261 178.392 176.300 -0.282 0.000 1.131 33 R CA 1.456 57.399 56.100 -0.260 0.000 0.960 33 R CB -0.463 29.574 30.300 -0.438 0.000 0.856 33 R HN 0.387 nan 8.270 nan 0.000 0.436 34 V N 1.188 120.866 119.914 -0.394 0.000 2.307 34 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 34 V C 2.084 178.260 176.094 0.136 0.000 1.045 34 V CA 1.752 63.944 62.300 -0.180 0.000 1.024 34 V CB -0.344 31.352 31.823 -0.211 0.000 0.651 34 V HN 0.296 nan 8.190 nan 0.000 0.449 35 K N -0.423 120.050 120.400 0.122 0.000 2.032 35 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 35 K C 2.087 178.840 176.600 0.255 0.000 1.048 35 K CA 1.581 58.015 56.287 0.244 0.000 0.927 35 K CB -0.403 32.102 32.500 0.008 0.000 0.712 35 K HN 0.250 nan 8.250 nan 0.000 0.441 36 L N 0.838 122.152 121.223 0.152 0.000 2.093 36 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 36 L C 2.137 179.208 176.870 0.335 0.000 1.085 36 L CA 1.631 56.601 54.840 0.217 0.000 0.755 36 L CB -0.563 41.613 42.059 0.195 0.000 0.904 36 L HN 0.130 nan 8.230 nan 0.000 0.435 37 A N -0.496 122.471 122.820 0.245 0.000 1.902 37 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 37 A C 2.455 180.169 177.584 0.217 0.000 1.181 37 A CA 1.716 53.897 52.037 0.241 0.000 0.623 37 A CB -1.129 17.970 19.000 0.164 0.000 0.818 37 A HN 0.544 nan 8.150 nan 0.000 0.443 38 A N -0.144 122.766 122.820 0.151 0.000 1.933 38 A HA 0.144 4.463 4.320 -0.001 0.000 0.218 38 A C 2.486 180.062 177.584 -0.014 0.000 1.175 38 A CA 2.093 54.007 52.037 -0.206 0.000 0.628 38 A CB -0.955 17.891 19.000 -0.257 0.000 0.814 38 A HN 1.045 nan 8.150 nan 0.000 0.444 39 A N -1.355 121.613 122.820 0.247 0.000 1.902 39 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 39 A C 2.072 179.838 177.584 0.304 0.000 1.181 39 A CA 1.530 53.741 52.037 0.291 0.000 0.623 39 A CB -0.817 18.349 19.000 0.276 0.000 0.818 39 A HN 0.565 nan 8.150 nan 0.000 0.443 40 Y N 0.162 120.565 120.300 0.172 0.000 2.097 40 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 40 Y C 2.754 178.660 175.900 0.009 0.000 1.152 40 Y CA 1.972 59.997 58.100 -0.125 0.000 1.136 40 Y CB -0.180 38.056 38.460 -0.373 0.000 0.975 40 Y HN 0.179 nan 8.280 nan 0.000 0.498 41 R N 0.076 120.662 120.500 0.143 0.000 2.096 41 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 41 R C 2.256 178.522 176.300 -0.056 0.000 1.127 41 R CA 1.164 57.286 56.100 0.037 0.000 0.968 41 R CB -1.128 29.146 30.300 -0.043 0.000 0.861 41 R HN 0.419 nan 8.270 nan 0.000 0.440 42 L N 0.330 121.489 121.223 -0.107 0.000 2.093 42 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 42 L C 2.650 179.315 176.870 -0.341 0.000 1.085 42 L CA 1.287 55.981 54.840 -0.242 0.000 0.755 42 L CB -0.571 41.341 42.059 -0.245 0.000 0.904 42 L HN 0.153 nan 8.230 nan 0.000 0.435 43 A N -0.204 122.581 122.820 -0.059 0.000 1.969 43 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 43 A C 2.497 180.035 177.584 -0.075 0.000 1.169 43 A CA 1.580 53.632 52.037 0.025 0.000 0.635 43 A CB -0.574 18.858 19.000 0.720 0.000 0.810 43 A HN 0.400 nan 8.150 nan 0.000 0.445 44 A N -0.408 122.438 122.820 0.044 0.000 1.873 44 A HA 0.015 4.335 4.320 -0.001 0.000 0.215 44 A C 2.114 179.621 177.584 -0.128 0.000 1.186 44 A CA 1.592 53.626 52.037 -0.004 0.000 0.616 44 A CB -0.679 18.370 19.000 0.082 0.000 0.823 44 A HN 0.630 nan 8.150 nan 0.000 0.442 45 L N -0.334 120.781 121.223 -0.180 0.000 2.012 45 L HA -0.142 4.197 4.340 -0.001 0.000 0.210 45 L C 1.650 178.333 176.870 -0.311 0.000 1.073 45 L CA 2.007 56.716 54.840 -0.219 0.000 0.748 45 L CB -0.288 41.631 42.059 -0.233 0.000 0.891 45 L HN 0.140 nan 8.230 nan 0.000 0.431 46 K N 0.382 120.452 120.400 -0.550 0.000 2.487 46 K HA 0.093 4.412 4.320 -0.001 0.000 0.192 46 K C 0.162 176.428 176.600 -0.557 0.000 1.027 46 K CA 0.114 55.964 56.287 -0.728 0.000 1.054 46 K CB -0.150 31.421 32.500 -1.549 0.000 0.824 46 K HN 0.379 nan 8.250 nan 0.000 0.510 47 R N -0.226 120.075 120.500 -0.332 0.000 3.423 47 R HA -0.138 4.201 4.340 -0.001 0.000 0.271 47 R C -0.636 175.705 176.300 0.069 0.000 1.093 47 R CA 0.374 56.411 56.100 -0.105 0.000 0.730 47 R CB -1.830 28.449 30.300 -0.035 0.000 1.190 47 R HN 0.225 nan 8.270 nan 0.000 0.437 48 W N 0.687 121.997 121.300 0.016 0.000 3.269 48 W HA 0.140 4.799 4.660 -0.001 0.000 0.413 48 W C 0.991 177.467 176.519 -0.071 0.000 1.057 48 W CA 0.186 57.547 57.345 0.026 0.000 1.953 48 W CB -0.421 29.109 29.460 0.116 0.000 1.053 48 W HN 0.115 nan 8.180 nan 0.000 0.753 49 T N -2.079 112.476 114.554 0.002 0.000 2.945 49 T HA 0.411 4.760 4.350 -0.001 0.000 0.286 49 T C -0.620 173.984 174.700 -0.159 0.000 1.025 49 T CA -0.445 61.474 62.100 -0.302 0.000 1.039 49 T CB 2.968 71.574 68.868 -0.436 0.000 1.068 49 T HN -0.121 nan 8.240 nan 0.000 0.497 50 D N -0.231 120.044 120.400 -0.209 0.000 2.613 50 D HA 0.252 4.891 4.640 -0.001 0.000 0.312 50 D C 0.363 176.718 176.300 0.093 0.000 1.202 50 D CA -0.073 53.947 54.000 0.034 0.000 0.825 50 D CB -0.459 40.443 40.800 0.170 0.000 1.113 50 D HN 0.879 nan 8.370 nan 0.000 0.502 51 H N 1.173 120.168 119.070 -0.124 0.000 1.452 51 H HA -0.323 4.232 4.556 -0.001 0.000 0.090 51 H C 0.947 176.086 175.328 -0.315 0.000 0.836 51 H CA 2.856 58.807 56.048 -0.161 0.000 1.901 51 H CB -1.113 28.620 29.762 -0.047 0.000 2.257 51 H HN 0.321 nan 8.280 nan 0.000 0.961 52 I N -1.308 118.807 120.570 -0.759 0.000 3.875 52 I HA 0.271 4.440 4.170 -0.001 0.000 0.329 52 I C -0.097 175.656 176.117 -0.607 0.000 1.295 52 I CA -0.284 60.576 61.300 -0.733 0.000 1.129 52 I CB -0.038 37.500 38.000 -0.770 0.000 1.008 52 I HN 0.160 nan 8.210 nan 0.000 0.413 53 Y N 1.501 121.767 120.300 -0.056 0.000 2.545 53 Y HA 0.598 5.147 4.550 -0.001 0.000 0.324 53 Y C 1.188 176.935 175.900 -0.255 0.000 1.220 53 Y CA -0.626 57.451 58.100 -0.039 0.000 1.290 53 Y CB 0.309 38.840 38.460 0.118 0.000 1.355 53 Y HN 0.316 nan 8.280 nan 0.000 0.516 54 T N -0.573 113.900 114.554 -0.134 0.000 0.541 54 T HA -0.158 4.191 4.350 -0.001 0.000 0.774 54 T C -1.479 173.021 174.700 -0.334 0.000 0.992 54 T CA -0.104 61.881 62.100 -0.192 0.000 4.077 54 T CB -1.199 67.475 68.868 -0.325 0.000 2.303 54 T HN 0.976 nan 8.240 nan 0.000 0.398 55 H N 1.040 120.345 119.070 0.392 0.000 3.046 55 H HA 0.602 5.157 4.556 -0.001 0.000 0.363 55 H C -1.053 174.454 175.328 0.299 0.000 1.203 55 H CA -0.726 55.483 56.048 0.269 0.000 1.169 55 H CB 1.073 30.954 29.762 0.199 0.000 1.851 55 H HN 0.556 nan 8.280 nan 0.000 0.546 56 F N 1.488 121.424 119.950 -0.023 0.000 2.482 56 F HA 0.388 4.914 4.527 -0.001 0.000 0.331 56 F C 0.690 176.466 175.800 -0.040 0.000 1.115 56 F CA -1.053 56.855 58.000 -0.153 0.000 0.955 56 F CB 1.921 40.536 39.000 -0.642 0.000 1.136 56 F HN 0.384 nan 8.300 nan 0.000 0.452 57 S N 1.466 117.309 115.700 0.239 0.000 2.566 57 S HA 0.986 5.456 4.470 -0.001 0.000 0.298 57 S C -0.878 173.935 174.600 0.355 0.000 1.083 57 S CA -0.750 57.618 58.200 0.281 0.000 0.978 57 S CB 2.244 65.635 63.200 0.317 0.000 1.073 57 S HN 0.926 nan 8.310 nan 0.000 0.491 58 A N 1.666 124.661 122.820 0.291 0.000 2.449 58 A HA 0.744 5.063 4.320 -0.001 0.000 0.302 58 A C -0.334 177.344 177.584 0.156 0.000 1.048 58 A CA -0.918 51.253 52.037 0.222 0.000 0.708 58 A CB 1.318 20.390 19.000 0.120 0.000 1.274 58 A HN 0.921 nan 8.150 nan 0.000 0.410 59 R N 1.641 122.185 120.500 0.072 0.000 2.491 59 R HA 0.383 4.722 4.340 -0.001 0.000 0.283 59 R C -0.774 175.406 176.300 -0.199 0.000 1.072 59 R CA -0.170 55.792 56.100 -0.231 0.000 1.048 59 R CB 0.402 30.577 30.300 -0.208 0.000 0.983 59 R HN 0.495 nan 8.270 nan 0.000 0.450 60 V N 8.049 127.788 119.914 -0.291 0.000 2.470 60 V HA 0.134 4.254 4.120 -0.001 0.000 0.276 60 V C -1.899 174.092 176.094 -0.171 0.000 1.040 60 V CA -1.391 60.810 62.300 -0.164 0.000 1.008 60 V CB 0.928 32.682 31.823 -0.115 0.000 0.990 60 V HN 0.809 nan 8.190 nan 0.000 0.477 61 P HA 0.478 nan 4.420 nan 0.000 0.268 61 P C 0.371 177.614 177.300 -0.095 0.000 1.204 61 P CA 0.714 63.757 63.100 -0.094 0.000 0.768 61 P CB 0.802 32.469 31.700 -0.054 0.000 0.842 62 G N 3.617 112.350 108.800 -0.111 0.000 2.357 62 G HA2 0.079 4.038 3.960 -0.001 0.000 0.289 62 G HA3 0.079 4.038 3.960 -0.001 0.000 0.289 62 G C -2.524 172.293 174.900 -0.138 0.000 1.302 62 G CA -0.629 44.407 45.100 -0.106 0.000 0.936 62 G HN 0.303 nan 8.290 nan 0.000 0.513 63 P HA 0.217 nan 4.420 nan 0.000 0.249 63 P C -0.525 176.657 177.300 -0.197 0.000 1.229 63 P CA 0.585 63.604 63.100 -0.135 0.000 0.788 63 P CB 0.260 31.902 31.700 -0.096 0.000 1.072 64 D N 1.123 121.346 120.400 -0.294 0.000 2.168 64 D HA 0.115 4.754 4.640 -0.001 0.000 0.246 64 D C 0.259 176.257 176.300 -0.503 0.000 1.050 64 D CA -0.332 53.376 54.000 -0.487 0.000 0.857 64 D CB 1.695 41.967 40.800 -0.879 0.000 1.169 64 D HN -0.027 nan 8.370 nan 0.000 0.453 65 E N 1.772 121.745 120.200 -0.378 0.000 2.222 65 E HA 0.058 4.407 4.350 -0.001 0.000 0.312 65 E C -0.307 176.176 176.600 -0.194 0.000 1.263 65 E CA 0.154 56.400 56.400 -0.257 0.000 1.356 65 E CB -0.280 29.438 29.700 0.030 0.000 1.180 65 E HN 0.399 nan 8.360 nan 0.000 0.494 66 H N 0.079 118.826 119.070 -0.537 0.000 2.529 66 H HA 0.494 5.050 4.556 -0.001 0.000 0.348 66 H C -0.544 174.262 175.328 -0.870 0.000 1.152 66 H CA -0.797 54.998 56.048 -0.422 0.000 1.202 66 H CB 1.237 30.875 29.762 -0.206 0.000 1.562 66 H HN 0.078 nan 8.280 nan 0.000 0.515 67 F N 1.068 121.053 119.950 0.057 0.000 2.599 67 F HA 0.374 4.900 4.527 -0.001 0.000 0.311 67 F C -0.837 174.944 175.800 -0.032 0.000 1.076 67 F CA -0.906 57.083 58.000 -0.017 0.000 0.937 67 F CB 1.480 40.481 39.000 0.003 0.000 1.282 67 F HN 0.151 nan 8.300 nan 0.000 0.460 68 L N 3.428 124.748 121.223 0.162 0.000 2.317 68 L HA 0.744 5.083 4.340 -0.001 0.000 0.281 68 L C -0.772 176.172 176.870 0.123 0.000 1.024 68 L CA -0.591 54.303 54.840 0.090 0.000 0.810 68 L CB 2.045 44.144 42.059 0.066 0.000 1.240 68 L HN 0.624 nan 8.230 nan 0.000 0.427 69 I N 1.767 122.367 120.570 0.050 0.000 3.093 69 I HA 0.314 4.483 4.170 -0.001 0.000 0.308 69 I C -1.104 174.996 176.117 -0.030 0.000 1.303 69 I CA -0.734 60.606 61.300 0.067 0.000 0.975 69 I CB 2.252 40.240 38.000 -0.021 0.000 1.286 69 I HN 0.756 nan 8.210 nan 0.000 0.459 70 N N 4.418 123.082 118.700 -0.060 0.000 2.441 70 N HA 0.192 4.932 4.740 -0.001 0.000 0.251 70 N C -0.401 175.075 175.510 -0.057 0.000 1.242 70 N CA -0.239 52.674 53.050 -0.228 0.000 0.898 70 N CB 1.052 39.289 38.487 -0.416 0.000 1.100 70 N HN 0.666 nan 8.380 nan 0.000 0.443 71 A N 1.633 124.416 122.820 -0.062 0.000 2.445 71 A HA 0.182 4.502 4.320 -0.001 0.000 0.242 71 A C 0.008 177.678 177.584 0.143 0.000 1.075 71 A CA -0.518 51.534 52.037 0.026 0.000 0.777 71 A CB -0.273 18.730 19.000 0.004 0.000 1.013 71 A HN 0.623 nan 8.150 nan 0.000 0.493 72 F N 2.196 122.146 119.950 0.001 0.000 2.546 72 F HA 0.374 4.900 4.527 -0.001 0.000 0.388 72 F C 1.477 177.278 175.800 0.001 0.000 1.051 72 F CA 0.957 58.977 58.000 0.035 0.000 1.130 72 F CB -0.389 38.635 39.000 0.041 0.000 1.044 72 F HN 1.121 nan 8.300 nan 0.000 0.553 73 G N 4.825 113.674 108.800 0.081 0.000 2.176 73 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.232 73 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.232 73 G C 0.090 174.908 174.900 -0.137 0.000 0.986 73 G CA -0.015 44.984 45.100 -0.168 0.000 0.643 73 G HN 0.608 nan 8.290 nan 0.000 0.522 74 L N 1.207 122.390 121.223 -0.066 0.000 2.371 74 L HA 0.515 4.854 4.340 -0.001 0.000 0.272 74 L C 1.230 178.052 176.870 -0.080 0.000 1.124 74 L CA -0.720 54.072 54.840 -0.080 0.000 0.816 74 L CB 0.948 42.964 42.059 -0.072 0.000 1.129 74 L HN 0.070 nan 8.230 nan 0.000 0.448 75 L N 1.705 122.878 121.223 -0.083 0.000 2.436 75 L HA 0.086 4.426 4.340 -0.001 0.000 0.265 75 L C 0.968 177.917 176.870 0.132 0.000 1.168 75 L CA -0.461 54.363 54.840 -0.027 0.000 0.815 75 L CB 0.401 42.422 42.059 -0.064 0.000 1.109 75 L HN 0.485 nan 8.230 nan 0.000 0.462 76 F N 0.234 120.128 119.950 -0.092 0.000 2.192 76 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 76 F C 2.122 177.917 175.800 -0.009 0.000 1.079 76 F CA 1.176 59.172 58.000 -0.006 0.000 1.303 76 F CB -0.531 38.489 39.000 0.034 0.000 1.024 76 F HN 0.586 nan 8.300 nan 0.000 0.494 77 D N -0.141 120.359 120.400 0.166 0.000 2.350 77 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 77 D C 1.644 177.969 176.300 0.043 0.000 0.968 77 D CA 0.844 54.891 54.000 0.078 0.000 0.894 77 D CB -0.063 40.764 40.800 0.043 0.000 0.909 77 D HN 0.424 nan 8.370 nan 0.000 0.520 78 E N -0.717 119.495 120.200 0.019 0.000 2.489 78 E HA 0.071 4.420 4.350 -0.001 0.000 0.204 78 E C 0.223 176.803 176.600 -0.033 0.000 1.006 78 E CA -0.377 56.018 56.400 -0.008 0.000 0.936 78 E CB 1.085 30.770 29.700 -0.025 0.000 1.002 78 E HN 0.127 nan 8.360 nan 0.000 0.488 79 I N 2.556 123.086 120.570 -0.067 0.000 2.588 79 I HA 0.042 4.211 4.170 -0.001 0.000 0.283 79 I C 0.834 176.931 176.117 -0.033 0.000 1.119 79 I CA 0.509 61.723 61.300 -0.144 0.000 1.419 79 I CB 0.337 38.120 38.000 -0.361 0.000 1.394 79 I HN -0.029 nan 8.210 nan 0.000 0.562 80 T N 1.242 115.773 114.554 -0.038 0.000 2.896 80 T HA 0.644 4.993 4.350 -0.001 0.000 0.297 80 T C 0.880 175.561 174.700 -0.032 0.000 1.108 80 T CA -0.252 61.854 62.100 0.011 0.000 1.004 80 T CB 1.925 70.807 68.868 0.023 0.000 1.159 80 T HN 0.549 nan 8.240 nan 0.000 0.499 81 A N 1.598 124.370 122.820 -0.079 0.000 1.903 81 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 81 A C 2.460 179.961 177.584 -0.139 0.000 1.191 81 A CA 2.552 54.413 52.037 -0.293 0.000 0.638 81 A CB -1.563 16.989 19.000 -0.746 0.000 0.823 81 A HN 0.874 nan 8.150 nan 0.000 0.451 82 S N 0.340 116.098 115.700 0.097 0.000 2.447 82 S HA -0.124 4.346 4.470 -0.001 0.000 0.233 82 S C 1.497 176.150 174.600 0.088 0.000 1.006 82 S CA 1.310 59.636 58.200 0.209 0.000 0.957 82 S CB -0.381 62.952 63.200 0.221 0.000 0.773 82 S HN 0.958 nan 8.310 nan 0.000 0.507 83 N N 0.602 119.315 118.700 0.021 0.000 2.205 83 N HA 0.144 4.883 4.740 -0.001 0.000 0.201 83 N C 0.025 175.507 175.510 -0.047 0.000 1.128 83 N CA -0.117 52.927 53.050 -0.010 0.000 0.867 83 N CB -0.510 37.966 38.487 -0.019 0.000 0.996 83 N HN 0.239 nan 8.380 nan 0.000 0.503 84 L N 0.706 121.894 121.223 -0.058 0.000 2.483 84 L HA 0.168 4.507 4.340 -0.001 0.000 0.275 84 L C 0.007 176.849 176.870 -0.047 0.000 1.220 84 L CA -0.394 54.400 54.840 -0.077 0.000 0.833 84 L CB 0.779 42.802 42.059 -0.059 0.000 1.102 84 L HN -0.089 nan 8.230 nan 0.000 0.490 85 V N 2.249 122.128 119.914 -0.059 0.000 2.435 85 V HA 0.276 4.395 4.120 -0.001 0.000 0.290 85 V C 0.010 176.064 176.094 -0.068 0.000 1.030 85 V CA -0.815 61.449 62.300 -0.061 0.000 0.881 85 V CB 1.471 33.247 31.823 -0.079 0.000 0.983 85 V HN 0.585 nan 8.190 nan 0.000 0.445 86 K N 4.085 124.442 120.400 -0.071 0.000 2.234 86 K HA 0.656 4.975 4.320 -0.001 0.000 0.277 86 K C -0.696 175.813 176.600 -0.151 0.000 1.038 86 K CA -0.393 55.841 56.287 -0.088 0.000 0.888 86 K CB 1.300 33.749 32.500 -0.084 0.000 1.091 86 K HN 0.687 nan 8.250 nan 0.000 0.467 87 V N 0.464 120.292 119.914 -0.143 0.000 3.074 87 V HA 0.539 4.659 4.120 -0.001 0.000 0.314 87 V C -0.642 175.436 176.094 -0.027 0.000 1.117 87 V CA -1.023 61.169 62.300 -0.180 0.000 1.014 87 V CB 1.676 33.273 31.823 -0.376 0.000 1.057 87 V HN 0.902 nan 8.190 nan 0.000 0.438 88 D N 1.273 121.683 120.400 0.016 0.000 2.478 88 D HA 0.247 4.887 4.640 -0.001 0.000 0.269 88 D C 0.917 177.441 176.300 0.375 0.000 1.232 88 D CA -0.598 53.553 54.000 0.252 0.000 1.059 88 D CB 0.624 41.538 40.800 0.191 0.000 1.104 88 D HN 0.442 nan 8.370 nan 0.000 0.566 89 I N -0.177 120.637 120.570 0.406 0.000 2.567 89 I HA -0.180 3.989 4.170 -0.001 0.000 0.257 89 I C 0.862 177.116 176.117 0.229 0.000 1.184 89 I CA 1.368 62.849 61.300 0.303 0.000 1.451 89 I CB -0.463 37.687 38.000 0.249 0.000 1.089 89 I HN 0.256 nan 8.210 nan 0.000 0.441 90 D N 0.228 120.748 120.400 0.200 0.000 2.348 90 D HA 0.157 4.796 4.640 -0.001 0.000 0.211 90 D C 1.796 178.145 176.300 0.082 0.000 0.998 90 D CA 1.044 55.129 54.000 0.142 0.000 0.873 90 D CB 0.111 40.997 40.800 0.143 0.000 0.925 90 D HN 0.423 nan 8.370 nan 0.000 0.524 91 G N 0.721 109.558 108.800 0.062 0.000 2.157 91 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 91 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 91 G C 0.430 175.268 174.900 -0.102 0.000 0.982 91 G CA 0.213 45.123 45.100 -0.317 0.000 0.650 91 G HN 0.273 nan 8.290 nan 0.000 0.527 92 T N 2.557 117.127 114.554 0.026 0.000 2.851 92 T HA 0.477 4.826 4.350 -0.001 0.000 0.298 92 T C 1.104 175.777 174.700 -0.046 0.000 0.977 92 T CA -0.296 61.832 62.100 0.048 0.000 1.126 92 T CB 1.123 70.029 68.868 0.064 0.000 0.916 92 T HN 0.210 nan 8.240 nan 0.000 0.529 93 I N 4.168 124.712 120.570 -0.044 0.000 2.752 93 I HA -0.033 4.136 4.170 -0.001 0.000 0.289 93 I C 1.358 177.416 176.117 -0.098 0.000 1.197 93 I CA 0.356 61.608 61.300 -0.079 0.000 1.432 93 I CB 0.312 38.283 38.000 -0.048 0.000 1.359 93 I HN 0.494 nan 8.210 nan 0.000 0.571 94 V N 4.009 123.829 119.914 -0.157 0.000 2.788 94 V HA 0.138 4.257 4.120 -0.001 0.000 0.241 94 V C 0.389 176.411 176.094 -0.120 0.000 1.083 94 V CA 0.893 63.077 62.300 -0.193 0.000 1.103 94 V CB 0.033 31.587 31.823 -0.447 0.000 0.800 94 V HN 0.777 nan 8.190 nan 0.000 0.476 95 D N 0.454 120.793 120.400 -0.103 0.000 2.470 95 D HA 0.228 4.867 4.640 -0.001 0.000 0.233 95 D C -1.885 174.389 176.300 -0.043 0.000 1.372 95 D CA -0.229 53.738 54.000 -0.055 0.000 0.994 95 D CB 1.504 42.281 40.800 -0.038 0.000 1.377 95 D HN 0.156 nan 8.370 nan 0.000 0.586 96 D N 4.250 124.632 120.400 -0.030 0.000 2.462 96 D HA 0.358 4.997 4.640 -0.001 0.000 0.249 96 D C -1.780 174.516 176.300 -0.007 0.000 1.117 96 D CA -2.052 51.935 54.000 -0.022 0.000 0.900 96 D CB 1.851 42.639 40.800 -0.021 0.000 1.039 96 D HN 0.090 nan 8.370 nan 0.000 0.516 97 P HA -0.034 nan 4.420 nan 0.000 0.230 97 P C 1.105 178.409 177.300 0.007 0.000 1.158 97 P CA 0.894 64.000 63.100 0.010 0.000 0.769 97 P CB 0.292 32.008 31.700 0.025 0.000 0.807 98 T N -5.957 108.599 114.554 0.003 0.000 3.037 98 T HA 0.272 4.621 4.350 -0.001 0.000 0.252 98 T C 1.715 176.420 174.700 0.009 0.000 1.073 98 T CA 0.696 62.798 62.100 0.004 0.000 1.091 98 T CB -0.772 68.097 68.868 0.002 0.000 0.935 98 T HN 0.156 nan 8.240 nan 0.000 0.488 99 G N 1.419 110.225 108.800 0.011 0.000 2.168 99 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.263 99 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.263 99 G C 0.677 175.596 174.900 0.032 0.000 0.977 99 G CA 0.609 45.719 45.100 0.017 0.000 0.659 99 G HN 0.577 nan 8.290 nan 0.000 0.533 100 L N 0.229 121.477 121.223 0.043 0.000 2.529 100 L HA 0.419 4.758 4.340 -0.001 0.000 0.223 100 L C 2.071 179.024 176.870 0.139 0.000 1.113 100 L CA 0.573 55.462 54.840 0.082 0.000 0.861 100 L CB -0.438 41.666 42.059 0.074 0.000 1.012 100 L HN 0.943 nan 8.230 nan 0.000 0.461 101 G N 1.606 110.454 108.800 0.080 0.000 2.601 101 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.261 101 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.261 101 G C -0.321 174.609 174.900 0.049 0.000 1.289 101 G CA 0.226 45.358 45.100 0.053 0.000 0.920 101 G HN 0.362 nan 8.290 nan 0.000 0.571 102 I N -2.848 117.686 120.570 -0.060 0.000 3.108 102 I HA 0.723 4.892 4.170 -0.001 0.000 0.312 102 I C -0.047 175.751 176.117 -0.530 0.000 1.095 102 I CA -1.249 59.949 61.300 -0.170 0.000 1.000 102 I CB 2.241 40.100 38.000 -0.235 0.000 1.229 102 I HN 0.544 nan 8.210 nan 0.000 0.454 103 N N 2.206 120.561 118.700 -0.575 0.000 2.421 103 N HA 0.036 4.775 4.740 -0.001 0.000 0.260 103 N C 0.189 175.498 175.510 -0.335 0.000 1.173 103 N CA 0.187 52.767 53.050 -0.783 0.000 0.960 103 N CB -0.171 38.217 38.487 -0.165 0.000 1.273 103 N HN 0.805 nan 8.380 nan 0.000 0.497 104 Y N 3.688 123.751 120.300 -0.395 0.000 2.165 104 Y HA -0.191 4.358 4.550 -0.001 0.000 0.286 104 Y C 2.010 177.895 175.900 -0.025 0.000 1.155 104 Y CA 2.196 60.202 58.100 -0.157 0.000 1.164 104 Y CB 0.051 38.434 38.460 -0.128 0.000 0.978 104 Y HN 0.652 nan 8.280 nan 0.000 0.513 105 A N -0.521 122.393 122.820 0.157 0.000 1.968 105 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 105 A C 2.389 180.047 177.584 0.123 0.000 1.169 105 A CA 1.336 53.464 52.037 0.152 0.000 0.638 105 A CB -1.458 17.645 19.000 0.171 0.000 0.812 105 A HN 0.536 nan 8.150 nan 0.000 0.446 106 G N -2.181 106.699 108.800 0.133 0.000 2.471 106 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 106 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 106 G C 1.377 176.373 174.900 0.159 0.000 1.125 106 G CA 1.099 46.328 45.100 0.215 0.000 0.775 106 G HN 0.581 nan 8.290 nan 0.000 0.548 107 Y N 1.003 121.229 120.300 -0.124 0.000 2.519 107 Y HA 0.113 4.662 4.550 -0.001 0.000 0.287 107 Y C 2.479 178.346 175.900 -0.055 0.000 1.128 107 Y CA 0.210 58.246 58.100 -0.108 0.000 1.282 107 Y CB 0.115 38.408 38.460 -0.278 0.000 1.027 107 Y HN 0.025 nan 8.280 nan 0.000 0.551 108 V N 0.650 120.475 119.914 -0.149 0.000 2.324 108 V HA -0.351 3.769 4.120 -0.001 0.000 0.250 108 V C 2.398 178.332 176.094 -0.266 0.000 1.060 108 V CA 2.237 64.402 62.300 -0.224 0.000 1.042 108 V CB -0.742 31.024 31.823 -0.095 0.000 0.650 108 V HN 0.561 nan 8.190 nan 0.000 0.450 109 I N -0.974 119.470 120.570 -0.210 0.000 2.226 109 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 109 I C 2.599 178.460 176.117 -0.426 0.000 1.100 109 I CA 1.656 62.770 61.300 -0.310 0.000 1.374 109 I CB -0.327 37.466 38.000 -0.344 0.000 1.057 109 I HN 0.413 nan 8.210 nan 0.000 0.413 110 H N -0.578 118.293 119.070 -0.332 0.000 2.321 110 H HA -0.171 4.384 4.556 -0.001 0.000 0.300 110 H C 2.534 177.564 175.328 -0.496 0.000 1.087 110 H CA 1.746 57.582 56.048 -0.354 0.000 1.319 110 H CB -0.546 29.083 29.762 -0.221 0.000 1.379 110 H HN 0.379 nan 8.280 nan 0.000 0.501 111 S N 0.390 115.661 115.700 -0.715 0.000 2.359 111 S HA -0.172 4.297 4.470 -0.001 0.000 0.224 111 S C 2.460 176.863 174.600 -0.330 0.000 1.035 111 S CA 1.298 59.111 58.200 -0.645 0.000 1.018 111 S CB -0.331 62.456 63.200 -0.689 0.000 0.876 111 S HN 0.500 nan 8.310 nan 0.000 0.448 112 A N 1.809 124.454 122.820 -0.291 0.000 1.883 112 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 112 A C 2.102 179.572 177.584 -0.189 0.000 1.186 112 A CA 1.673 53.589 52.037 -0.203 0.000 0.624 112 A CB -0.692 18.189 19.000 -0.198 0.000 0.822 112 A HN 0.577 nan 8.150 nan 0.000 0.444 113 I N -0.668 119.752 120.570 -0.249 0.000 2.233 113 I HA -0.159 4.010 4.170 -0.001 0.000 0.243 113 I C 2.307 178.312 176.117 -0.187 0.000 1.093 113 I CA 1.336 62.489 61.300 -0.246 0.000 1.380 113 I CB -1.974 35.828 38.000 -0.331 0.000 1.067 113 I HN 0.402 nan 8.210 nan 0.000 0.413 114 H N 1.093 120.073 119.070 -0.151 0.000 2.390 114 H HA -0.094 4.462 4.556 -0.001 0.000 0.298 114 H C 2.237 177.611 175.328 0.076 0.000 1.106 114 H CA 1.768 57.779 56.048 -0.063 0.000 1.297 114 H CB -0.090 29.467 29.762 -0.343 0.000 1.375 114 H HN 0.325 nan 8.280 nan 0.000 0.509 115 A N 0.771 123.652 122.820 0.102 0.000 1.898 115 A HA 0.008 4.327 4.320 -0.001 0.000 0.216 115 A C 2.645 180.243 177.584 0.023 0.000 1.181 115 A CA 1.492 53.609 52.037 0.133 0.000 0.620 115 A CB -0.607 18.417 19.000 0.041 0.000 0.819 115 A HN 0.418 nan 8.150 nan 0.000 0.442 116 A N -1.561 121.235 122.820 -0.039 0.000 2.016 116 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 116 A C 1.207 178.727 177.584 -0.106 0.000 1.162 116 A CA 0.520 52.501 52.037 -0.093 0.000 0.662 116 A CB 0.066 19.013 19.000 -0.090 0.000 0.812 116 A HN 0.232 nan 8.150 nan 0.000 0.450 117 R N -0.521 119.958 120.500 -0.036 0.000 2.607 117 R HA 0.258 4.597 4.340 -0.001 0.000 0.278 117 R C -0.599 175.791 176.300 0.150 0.000 1.637 117 R CA -0.274 55.827 56.100 0.001 0.000 1.325 117 R CB -0.267 30.018 30.300 -0.026 0.000 1.211 117 R HN 0.634 nan 8.270 nan 0.000 0.565 118 H N 0.598 119.710 119.070 0.070 0.000 2.521 118 H HA -0.114 4.442 4.556 -0.001 0.000 0.286 118 H C 1.259 176.643 175.328 0.092 0.000 1.034 118 H CA 1.241 57.350 56.048 0.102 0.000 1.278 118 H CB 0.666 30.472 29.762 0.073 0.000 1.386 118 H HN 0.535 nan 8.280 nan 0.000 0.567 119 D N 1.216 121.725 120.400 0.181 0.000 2.224 119 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 119 D C 0.572 176.941 176.300 0.115 0.000 0.965 119 D CA 0.425 54.495 54.000 0.116 0.000 0.852 119 D CB -0.148 40.697 40.800 0.074 0.000 0.947 119 D HN 0.306 nan 8.370 nan 0.000 0.494 120 L N 1.691 122.988 121.223 0.124 0.000 2.342 120 L HA 0.120 4.459 4.340 -0.001 0.000 0.285 120 L C 1.249 178.250 176.870 0.219 0.000 1.095 120 L CA -0.409 54.492 54.840 0.102 0.000 0.843 120 L CB 1.228 43.283 42.059 -0.006 0.000 1.201 120 L HN -0.204 nan 8.230 nan 0.000 0.445 121 Q N 2.497 122.408 119.800 0.185 0.000 2.425 121 Q HA 0.258 4.598 4.340 -0.001 0.000 0.204 121 Q C 0.287 176.461 176.000 0.291 0.000 0.933 121 Q CA 0.151 56.084 55.803 0.218 0.000 0.939 121 Q CB 0.888 29.683 28.738 0.095 0.000 1.044 121 Q HN 0.711 nan 8.270 nan 0.000 0.513 122 A N -0.053 122.905 122.820 0.230 0.000 2.488 122 A HA 0.629 4.949 4.320 -0.001 0.000 0.298 122 A C -1.187 176.431 177.584 0.057 0.000 1.044 122 A CA -0.523 51.626 52.037 0.187 0.000 0.693 122 A CB 1.836 20.859 19.000 0.038 0.000 1.272 122 A HN -0.056 nan 8.150 nan 0.000 0.402 123 V N 3.038 123.015 119.914 0.106 0.000 2.525 123 V HA 0.467 4.586 4.120 -0.001 0.000 0.299 123 V C -0.648 175.544 176.094 0.164 0.000 1.034 123 V CA -0.244 62.060 62.300 0.005 0.000 0.863 123 V CB 1.344 33.072 31.823 -0.159 0.000 0.999 123 V HN 0.765 nan 8.190 nan 0.000 0.423 124 L N 4.430 125.657 121.223 0.007 0.000 2.329 124 L HA 0.682 5.021 4.340 -0.001 0.000 0.279 124 L C -0.742 176.247 176.870 0.197 0.000 1.014 124 L CA -0.677 54.179 54.840 0.028 0.000 0.814 124 L CB 1.715 43.490 42.059 -0.473 0.000 1.257 124 L HN 0.726 nan 8.230 nan 0.000 0.424 125 H N 1.610 120.883 119.070 0.338 0.000 2.667 125 H HA 0.629 5.184 4.556 -0.001 0.000 0.353 125 H C -0.970 174.485 175.328 0.212 0.000 1.072 125 H CA -0.552 55.587 56.048 0.151 0.000 1.214 125 H CB 1.819 31.614 29.762 0.054 0.000 1.600 125 H HN 0.681 nan 8.280 nan 0.000 0.527 126 T N 1.331 115.636 114.554 -0.415 0.000 2.916 126 T HA 0.387 4.736 4.350 -0.001 0.000 0.292 126 T C -0.593 173.916 174.700 -0.319 0.000 1.055 126 T CA -0.916 60.998 62.100 -0.311 0.000 1.009 126 T CB 1.348 70.205 68.868 -0.018 0.000 1.118 126 T HN 0.826 nan 8.240 nan 0.000 0.497 127 H N 1.248 120.207 119.070 -0.185 0.000 2.348 127 H HA 0.399 4.954 4.556 -0.001 0.000 0.232 127 H C 0.254 175.569 175.328 -0.021 0.000 1.419 127 H CA -0.927 55.073 56.048 -0.079 0.000 1.416 127 H CB 0.491 30.248 29.762 -0.009 0.000 1.510 127 H HN 0.874 nan 8.280 nan 0.000 0.507 128 T N -2.280 112.330 114.554 0.094 0.000 2.918 128 T HA 0.170 4.519 4.350 -0.001 0.000 0.283 128 T C 1.468 176.203 174.700 0.057 0.000 1.001 128 T CA -0.990 61.162 62.100 0.087 0.000 1.041 128 T CB 2.615 71.533 68.868 0.082 0.000 1.028 128 T HN 0.465 nan 8.240 nan 0.000 0.511 129 R N 0.443 120.979 120.500 0.059 0.000 2.115 129 R HA -0.186 4.153 4.340 -0.001 0.000 0.239 129 R C 1.244 177.557 176.300 0.021 0.000 1.133 129 R CA 2.510 58.631 56.100 0.035 0.000 0.935 129 R CB -0.482 29.843 30.300 0.041 0.000 0.853 129 R HN 0.742 nan 8.270 nan 0.000 0.433 130 D N -1.410 119.006 120.400 0.028 0.000 2.213 130 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 130 D C 1.682 177.975 176.300 -0.012 0.000 0.961 130 D CA 1.151 55.157 54.000 0.009 0.000 0.853 130 D CB -0.402 40.408 40.800 0.017 0.000 0.967 130 D HN 0.484 nan 8.370 nan 0.000 0.496 131 G N 1.289 110.078 108.800 -0.019 0.000 2.446 131 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 131 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 131 G C 1.750 176.635 174.900 -0.024 0.000 1.168 131 G CA 0.399 45.472 45.100 -0.046 0.000 0.771 131 G HN 0.260 nan 8.290 nan 0.000 0.551 132 I N 1.416 121.982 120.570 -0.007 0.000 2.226 132 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 132 I C 3.301 179.408 176.117 -0.017 0.000 1.100 132 I CA 0.869 62.162 61.300 -0.012 0.000 1.374 132 I CB -0.291 37.691 38.000 -0.030 0.000 1.057 132 I HN 0.243 nan 8.210 nan 0.000 0.413 133 A N 0.762 123.574 122.820 -0.014 0.000 1.865 133 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 133 A C 2.450 180.032 177.584 -0.004 0.000 1.191 133 A CA 1.995 54.025 52.037 -0.012 0.000 0.623 133 A CB -1.062 17.933 19.000 -0.009 0.000 0.826 133 A HN 0.232 nan 8.150 nan 0.000 0.444 134 V N 0.999 120.911 119.914 -0.003 0.000 2.343 134 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 134 V C 2.942 179.060 176.094 0.040 0.000 1.051 134 V CA 2.366 64.673 62.300 0.012 0.000 1.036 134 V CB -1.001 30.819 31.823 -0.005 0.000 0.654 134 V HN 0.837 nan 8.190 nan 0.000 0.451 135 S N 0.950 116.668 115.700 0.030 0.000 2.469 135 S HA -0.051 4.418 4.470 -0.001 0.000 0.238 135 S C 1.744 176.374 174.600 0.050 0.000 0.998 135 S CA 1.159 59.396 58.200 0.061 0.000 0.957 135 S CB -0.332 62.894 63.200 0.042 0.000 0.764 135 S HN 0.587 nan 8.310 nan 0.000 0.514 136 A N 0.200 123.030 122.820 0.016 0.000 2.275 136 A HA 0.328 4.647 4.320 -0.001 0.000 0.212 136 A C 0.782 178.369 177.584 0.005 0.000 1.201 136 A CA -0.322 51.713 52.037 -0.004 0.000 0.843 136 A CB -0.063 18.921 19.000 -0.028 0.000 0.873 136 A HN 0.677 nan 8.150 nan 0.000 0.492 137 Q N -0.334 119.478 119.800 0.020 0.000 2.274 137 Q HA 0.329 4.669 4.340 -0.001 0.000 0.260 137 Q C 0.151 176.152 176.000 0.002 0.000 0.974 137 Q CA -0.624 55.186 55.803 0.012 0.000 0.876 137 Q CB 1.674 30.424 28.738 0.019 0.000 1.297 137 Q HN 0.280 nan 8.270 nan 0.000 0.446 138 K N 1.010 121.401 120.400 -0.015 0.000 2.034 138 K HA -0.194 4.125 4.320 -0.001 0.000 0.214 138 K C 0.491 177.044 176.600 -0.079 0.000 1.051 138 K CA 1.536 57.798 56.287 -0.043 0.000 0.931 138 K CB 0.109 32.588 32.500 -0.036 0.000 0.715 138 K HN 0.549 nan 8.250 nan 0.000 0.446 139 D N -0.330 120.042 120.400 -0.048 0.000 2.340 139 D HA 0.086 4.726 4.640 -0.001 0.000 0.220 139 D C 1.080 177.356 176.300 -0.040 0.000 1.039 139 D CA 0.722 54.687 54.000 -0.059 0.000 0.866 139 D CB 0.191 40.991 40.800 0.000 0.000 0.913 139 D HN 0.352 nan 8.370 nan 0.000 0.523 140 G N 1.380 110.180 108.800 -0.001 0.000 2.614 140 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.303 140 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.303 140 G C -0.056 174.930 174.900 0.143 0.000 1.270 140 G CA 0.037 45.220 45.100 0.139 0.000 0.988 140 G HN 0.372 nan 8.290 nan 0.000 0.551 141 L N 1.046 122.398 121.223 0.216 0.000 2.369 141 L HA 0.606 4.945 4.340 -0.001 0.000 0.279 141 L C 0.556 177.502 176.870 0.127 0.000 1.108 141 L CA -0.081 54.832 54.840 0.122 0.000 0.852 141 L CB 0.315 42.416 42.059 0.070 0.000 1.169 141 L HN 0.465 nan 8.230 nan 0.000 0.452 142 L N 7.447 128.727 121.223 0.096 0.000 2.375 142 L HA 0.425 4.765 4.340 -0.001 0.000 0.271 142 L C -1.755 175.171 176.870 0.094 0.000 1.107 142 L CA -1.708 53.206 54.840 0.125 0.000 0.806 142 L CB 0.739 42.852 42.059 0.089 0.000 1.146 142 L HN 0.547 nan 8.230 nan 0.000 0.447 143 P HA 0.142 nan 4.420 nan 0.000 0.225 143 P C -0.037 177.255 177.300 -0.012 0.000 1.830 143 P CA -0.074 63.087 63.100 0.103 0.000 1.051 143 P CB -0.113 31.686 31.700 0.166 0.000 1.929 144 I N -1.158 119.357 120.570 -0.090 0.000 4.338 144 I HA 0.314 4.483 4.170 -0.001 0.000 0.329 144 I C 0.122 176.180 176.117 -0.100 0.000 1.378 144 I CA -0.662 60.517 61.300 -0.202 0.000 1.170 144 I CB 0.018 37.795 38.000 -0.370 0.000 1.206 144 I HN 0.021 nan 8.210 nan 0.000 0.432 145 S N -0.883 114.803 115.700 -0.022 0.000 2.579 145 S HA 0.406 4.875 4.470 -0.001 0.000 0.272 145 S C 0.481 175.131 174.600 0.083 0.000 1.141 145 S CA -0.381 57.840 58.200 0.035 0.000 0.843 145 S CB 1.830 65.052 63.200 0.037 0.000 1.122 145 S HN 0.249 nan 8.310 nan 0.000 0.468 146 Q N 0.316 120.178 119.800 0.103 0.000 2.112 146 Q HA -0.246 4.093 4.340 -0.001 0.000 0.206 146 Q C 1.259 177.248 176.000 -0.017 0.000 0.987 146 Q CA 2.490 58.300 55.803 0.012 0.000 0.858 146 Q CB -0.419 28.280 28.738 -0.065 0.000 0.905 146 Q HN 0.922 nan 8.270 nan 0.000 0.420 147 H N -0.710 118.386 119.070 0.043 0.000 2.353 147 H HA -0.076 4.479 4.556 -0.001 0.000 0.300 147 H C 2.470 177.908 175.328 0.183 0.000 1.090 147 H CA 1.829 57.937 56.048 0.100 0.000 1.327 147 H CB -0.219 29.597 29.762 0.090 0.000 1.383 147 H HN 0.435 nan 8.280 nan 0.000 0.508 148 S N 0.099 115.953 115.700 0.255 0.000 2.395 148 S HA -0.062 4.407 4.470 -0.001 0.000 0.225 148 S C 2.133 176.867 174.600 0.224 0.000 1.027 148 S CA 0.868 59.215 58.200 0.246 0.000 0.965 148 S CB -0.431 62.841 63.200 0.120 0.000 0.812 148 S HN 0.325 nan 8.310 nan 0.000 0.482 149 I N 2.425 123.072 120.570 0.127 0.000 2.394 149 I HA -0.085 4.084 4.170 -0.001 0.000 0.251 149 I C 2.947 179.091 176.117 0.046 0.000 1.136 149 I CA 0.932 62.282 61.300 0.083 0.000 1.425 149 I CB -0.544 37.484 38.000 0.048 0.000 1.079 149 I HN 0.404 nan 8.210 nan 0.000 0.425 150 A N 0.466 123.281 122.820 -0.007 0.000 2.024 150 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 150 A C 1.865 179.298 177.584 -0.252 0.000 1.164 150 A CA 1.430 53.377 52.037 -0.150 0.000 0.643 150 A CB -0.878 17.972 19.000 -0.249 0.000 0.806 150 A HN 0.428 nan 8.150 nan 0.000 0.451 151 F N 0.148 120.103 119.950 0.010 0.000 2.797 151 F HA 0.148 4.674 4.527 -0.001 0.000 0.302 151 F C 1.459 177.272 175.800 0.021 0.000 1.130 151 F CA 0.405 58.410 58.000 0.008 0.000 1.387 151 F CB 0.086 39.088 39.000 0.003 0.000 1.107 151 F HN 0.084 nan 8.300 nan 0.000 0.577 152 S N 0.255 116.041 115.700 0.144 0.000 2.525 152 S HA 0.335 4.805 4.470 -0.001 0.000 0.285 152 S C 1.260 175.914 174.600 0.090 0.000 1.283 152 S CA 0.664 58.935 58.200 0.118 0.000 1.072 152 S CB 0.103 63.354 63.200 0.085 0.000 0.867 152 S HN 0.780 nan 8.310 nan 0.000 0.492 153 G N 4.883 113.743 108.800 0.101 0.000 2.162 153 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.260 153 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.260 153 G C 0.707 175.654 174.900 0.077 0.000 0.976 153 G CA 0.654 45.801 45.100 0.078 0.000 0.655 153 G HN 0.728 nan 8.290 nan 0.000 0.533 154 R N -1.024 119.541 120.500 0.108 0.000 2.365 154 R HA 0.373 4.712 4.340 -0.001 0.000 0.223 154 R C 0.333 176.691 176.300 0.096 0.000 0.899 154 R CA 0.381 56.546 56.100 0.108 0.000 1.059 154 R CB 0.997 31.385 30.300 0.146 0.000 1.086 154 R HN 0.305 nan 8.270 nan 0.000 0.522 155 V N 1.339 121.302 119.914 0.081 0.000 2.384 155 V HA 0.523 4.642 4.120 -0.001 0.000 0.287 155 V C 0.004 176.068 176.094 -0.051 0.000 1.020 155 V CA -1.047 61.234 62.300 -0.032 0.000 0.850 155 V CB 1.409 33.176 31.823 -0.093 0.000 0.987 155 V HN 0.145 nan 8.190 nan 0.000 0.436 156 A N 4.553 127.300 122.820 -0.123 0.000 2.293 156 A HA 0.826 5.145 4.320 -0.001 0.000 0.302 156 A C -1.209 176.241 177.584 -0.223 0.000 1.119 156 A CA -0.277 51.725 52.037 -0.058 0.000 0.823 156 A CB 0.509 19.488 19.000 -0.035 0.000 1.097 156 A HN 0.714 nan 8.150 nan 0.000 0.491 157 Y N -0.385 119.937 120.300 0.036 0.000 2.429 157 Y HA 0.526 5.075 4.550 -0.001 0.000 0.342 157 Y C -0.015 175.949 175.900 0.106 0.000 1.004 157 Y CA -0.113 58.020 58.100 0.054 0.000 1.075 157 Y CB 2.052 40.531 38.460 0.032 0.000 1.214 157 Y HN 0.853 nan 8.280 nan 0.000 0.455 158 H N 0.898 120.054 119.070 0.144 0.000 2.823 158 H HA 0.531 5.086 4.556 -0.001 0.000 0.332 158 H C -0.051 175.360 175.328 0.137 0.000 0.980 158 H CA -0.782 55.325 56.048 0.099 0.000 1.286 158 H CB 0.987 30.773 29.762 0.040 0.000 1.541 158 H HN 0.876 nan 8.280 nan 0.000 0.521 159 G N 3.480 112.127 108.800 -0.254 0.000 2.414 159 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.236 159 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.236 159 G C -0.758 174.007 174.900 -0.225 0.000 1.293 159 G CA -0.221 44.775 45.100 -0.173 0.000 0.869 159 G HN 0.636 nan 8.290 nan 0.000 0.556 160 Y N 0.799 121.026 120.300 -0.122 0.000 2.442 160 Y HA 0.192 4.741 4.550 -0.001 0.000 0.330 160 Y C 1.282 177.141 175.900 -0.068 0.000 1.129 160 Y CA 0.028 58.096 58.100 -0.053 0.000 1.365 160 Y CB 0.907 39.362 38.460 -0.009 0.000 1.233 160 Y HN 0.687 nan 8.280 nan 0.000 0.529 161 E N 3.381 123.201 120.200 -0.634 0.000 2.641 161 E HA 0.360 4.709 4.350 -0.001 0.000 0.224 161 E C 0.484 176.719 176.600 -0.608 0.000 0.951 161 E CA 0.321 56.438 56.400 -0.472 0.000 1.102 161 E CB 0.676 30.244 29.700 -0.220 0.000 1.091 161 E HN 0.929 nan 8.360 nan 0.000 0.507 162 G N 0.833 108.906 108.800 -1.212 0.000 2.343 162 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.562 162 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.562 162 G C 0.190 174.836 174.900 -0.424 0.000 1.269 162 G CA -0.629 44.055 45.100 -0.693 0.000 1.011 162 G HN 0.018 nan 8.290 nan 0.000 0.498 163 I N 1.436 121.930 120.570 -0.128 0.000 2.235 163 I HA 0.248 4.417 4.170 -0.001 0.000 0.241 163 I C 2.107 178.230 176.117 0.010 0.000 1.085 163 I CA 1.376 62.667 61.300 -0.014 0.000 1.378 163 I CB -0.473 37.549 38.000 0.037 0.000 1.076 163 I HN 0.755 nan 8.210 nan 0.000 0.415 164 A N 1.456 124.277 122.820 0.001 0.000 2.388 164 A HA 0.369 4.689 4.320 -0.001 0.000 0.257 164 A C -0.537 177.047 177.584 -0.001 0.000 1.095 164 A CA -0.177 51.874 52.037 0.023 0.000 0.791 164 A CB 0.443 19.460 19.000 0.028 0.000 1.029 164 A HN 0.263 nan 8.150 nan 0.000 0.489 165 L N 3.620 124.850 121.223 0.013 0.000 2.287 165 L HA 0.369 4.708 4.340 -0.001 0.000 0.280 165 L C -0.115 176.751 176.870 -0.006 0.000 1.055 165 L CA -0.530 54.307 54.840 -0.004 0.000 0.863 165 L CB 0.097 42.146 42.059 -0.017 0.000 1.245 165 L HN 0.805 nan 8.230 nan 0.000 0.432 166 D N 2.098 122.494 120.400 -0.007 0.000 2.398 166 D HA 0.022 4.661 4.640 -0.001 0.000 0.247 166 D C 1.149 177.445 176.300 -0.007 0.000 1.227 166 D CA -0.454 53.545 54.000 -0.002 0.000 0.980 166 D CB 0.706 41.504 40.800 -0.003 0.000 1.106 166 D HN 0.330 nan 8.370 nan 0.000 0.493 167 L N 0.671 121.892 121.223 -0.004 0.000 2.042 167 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 167 L C 2.293 179.159 176.870 -0.007 0.000 1.076 167 L CA 1.863 56.698 54.840 -0.007 0.000 0.749 167 L CB -1.022 41.037 42.059 -0.001 0.000 0.893 167 L HN 0.594 nan 8.230 nan 0.000 0.432 168 S N -1.000 114.699 115.700 -0.003 0.000 2.359 168 S HA -0.269 4.200 4.470 -0.001 0.000 0.224 168 S C 2.041 176.647 174.600 0.010 0.000 1.035 168 S CA 1.718 59.918 58.200 0.000 0.000 1.018 168 S CB -0.276 62.922 63.200 -0.003 0.000 0.876 168 S HN 0.607 nan 8.310 nan 0.000 0.448 169 E N 0.174 120.382 120.200 0.014 0.000 2.107 169 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 169 E C 2.369 178.984 176.600 0.025 0.000 0.982 169 E CA 0.560 56.989 56.400 0.050 0.000 0.809 169 E CB -0.027 29.705 29.700 0.053 0.000 0.756 169 E HN 0.372 nan 8.360 nan 0.000 0.459 170 R N 0.432 120.919 120.500 -0.021 0.000 2.103 170 R HA -0.194 4.146 4.340 -0.001 0.000 0.242 170 R C 2.256 178.520 176.300 -0.060 0.000 1.142 170 R CA 2.003 58.065 56.100 -0.064 0.000 0.960 170 R CB -0.137 30.127 30.300 -0.061 0.000 0.858 170 R HN 0.273 nan 8.270 nan 0.000 0.439 171 E N -0.213 119.970 120.200 -0.028 0.000 2.051 171 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 171 E C 2.130 178.724 176.600 -0.009 0.000 0.991 171 E CA 1.093 57.480 56.400 -0.022 0.000 0.799 171 E CB -0.071 29.623 29.700 -0.009 0.000 0.748 171 E HN 0.253 nan 8.360 nan 0.000 0.449 172 R N 0.289 120.805 120.500 0.027 0.000 2.092 172 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 172 R C 2.481 178.828 176.300 0.079 0.000 1.119 172 R CA 0.757 56.904 56.100 0.078 0.000 0.970 172 R CB -0.320 30.060 30.300 0.133 0.000 0.864 172 R HN 0.139 nan 8.270 nan 0.000 0.440 173 L N 0.584 121.778 121.223 -0.048 0.000 2.017 173 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 173 L C 2.017 178.776 176.870 -0.184 0.000 1.073 173 L CA 1.601 56.242 54.840 -0.331 0.000 0.745 173 L CB -0.271 41.495 42.059 -0.488 0.000 0.894 173 L HN -0.112 nan 8.230 nan 0.000 0.432 174 V N 0.034 119.873 119.914 -0.126 0.000 2.358 174 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 174 V C 2.803 178.863 176.094 -0.057 0.000 1.047 174 V CA 1.539 63.780 62.300 -0.099 0.000 1.035 174 V CB -1.236 30.535 31.823 -0.088 0.000 0.658 174 V HN 0.611 nan 8.190 nan 0.000 0.452 175 A N -0.039 122.764 122.820 -0.029 0.000 1.908 175 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 175 A C 1.994 179.585 177.584 0.010 0.000 1.181 175 A CA 2.109 54.143 52.037 -0.005 0.000 0.627 175 A CB -0.633 18.373 19.000 0.009 0.000 0.818 175 A HN 0.548 nan 8.150 nan 0.000 0.445 176 D N -0.467 119.953 120.400 0.032 0.000 2.097 176 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 176 D C 1.866 178.178 176.300 0.020 0.000 0.989 176 D CA 1.356 55.392 54.000 0.061 0.000 0.827 176 D CB -0.477 40.413 40.800 0.149 0.000 0.966 176 D HN 0.351 nan 8.370 nan 0.000 0.456 177 L N 0.341 121.546 121.223 -0.029 0.000 2.046 177 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 177 L C 1.520 178.371 176.870 -0.031 0.000 1.077 177 L CA 2.004 56.814 54.840 -0.051 0.000 0.747 177 L CB -0.818 41.184 42.059 -0.095 0.000 0.896 177 L HN 0.247 nan 8.230 nan 0.000 0.432 178 G N -0.114 108.670 108.800 -0.027 0.000 2.611 178 G HA2 -0.483 3.476 3.960 -0.001 0.000 0.301 178 G HA3 -0.483 3.476 3.960 -0.001 0.000 0.301 178 G C 0.338 175.224 174.900 -0.023 0.000 1.233 178 G CA 0.634 45.723 45.100 -0.019 0.000 0.993 178 G HN 0.678 nan 8.290 nan 0.000 0.553 179 D N 1.127 121.520 120.400 -0.012 0.000 2.395 179 D HA 0.287 4.926 4.640 -0.001 0.000 0.226 179 D C 0.769 177.066 176.300 -0.005 0.000 1.146 179 D CA 0.266 54.261 54.000 -0.010 0.000 0.830 179 D CB 0.004 40.802 40.800 -0.004 0.000 0.958 179 D HN 0.668 nan 8.370 nan 0.000 0.501 180 K N -0.619 119.775 120.400 -0.011 0.000 2.177 180 K HA 0.478 4.797 4.320 -0.001 0.000 0.238 180 K C 0.613 177.198 176.600 -0.026 0.000 1.015 180 K CA -0.485 55.798 56.287 -0.007 0.000 0.922 180 K CB 1.194 33.691 32.500 -0.005 0.000 1.127 180 K HN 0.039 nan 8.250 nan 0.000 0.469 181 S N -1.208 114.477 115.700 -0.025 0.000 2.900 181 S HA 0.249 4.718 4.470 -0.001 0.000 0.253 181 S C -0.086 174.466 174.600 -0.081 0.000 1.029 181 S CA -0.604 57.561 58.200 -0.058 0.000 1.096 181 S CB 0.227 63.398 63.200 -0.048 0.000 1.067 181 S HN 0.213 nan 8.310 nan 0.000 0.610 185 L N 6.307 127.529 121.223 -0.001 0.000 2.312 185 L HA 0.438 4.777 4.340 -0.001 0.000 0.287 185 L C 0.683 177.665 176.870 0.186 0.000 1.091 185 L CA -0.414 54.507 54.840 0.134 0.000 0.846 185 L CB 0.070 42.153 42.059 0.040 0.000 1.219 185 L HN 0.443 nan 8.230 nan 0.000 0.439 186 R N 2.754 123.380 120.500 0.210 0.000 2.585 186 R HA -0.044 4.295 4.340 -0.001 0.000 0.275 186 R C 0.520 176.887 176.300 0.111 0.000 1.018 186 R CA 0.110 56.310 56.100 0.167 0.000 1.072 186 R CB -0.049 30.347 30.300 0.159 0.000 0.953 186 R HN 0.635 nan 8.270 nan 0.000 0.419 187 N N -0.173 118.527 118.700 0.001 0.000 2.714 187 N HA -0.301 4.439 4.740 -0.001 0.000 0.250 187 N C 0.156 175.512 175.510 -0.256 0.000 1.117 187 N CA 1.542 54.491 53.050 -0.168 0.000 0.719 187 N CB -1.025 37.285 38.487 -0.294 0.000 1.081 187 N HN 0.805 nan 8.380 nan 0.000 0.557 188 H N -2.573 116.394 119.070 -0.173 0.000 1.933 188 H HA 0.420 4.976 4.556 -0.001 0.000 0.174 188 H C 1.079 176.418 175.328 0.017 0.000 0.918 188 H CA 0.291 56.263 56.048 -0.128 0.000 0.958 188 H CB 0.986 30.803 29.762 0.092 0.000 1.056 188 H HN 0.243 nan 8.280 nan 0.000 0.350 189 G N 0.919 109.803 108.800 0.139 0.000 2.373 189 G HA2 0.151 4.110 3.960 -0.001 0.000 0.250 189 G HA3 0.151 4.110 3.960 -0.001 0.000 0.250 189 G C -1.955 172.974 174.900 0.047 0.000 1.304 189 G CA -0.416 44.750 45.100 0.111 0.000 0.948 189 G HN 0.150 nan 8.290 nan 0.000 0.474 190 L N 0.146 121.382 121.223 0.022 0.000 2.354 190 L HA 0.880 5.219 4.340 -0.001 0.000 0.269 190 L C -0.709 176.186 176.870 0.042 0.000 1.005 190 L CA -0.884 53.930 54.840 -0.043 0.000 0.819 190 L CB 2.187 44.163 42.059 -0.138 0.000 1.311 190 L HN 0.604 nan 8.230 nan 0.000 0.423 191 L N 1.002 122.196 121.223 -0.049 0.000 2.410 191 L HA 0.654 4.994 4.340 -0.001 0.000 0.270 191 L C -0.874 175.916 176.870 -0.134 0.000 0.983 191 L CA 0.169 54.973 54.840 -0.059 0.000 0.822 191 L CB 2.311 44.301 42.059 -0.114 0.000 1.285 191 L HN 0.545 nan 8.230 nan 0.000 0.409 192 T N 3.038 117.508 114.554 -0.139 0.000 2.861 192 T HA 0.758 5.107 4.350 -0.001 0.000 0.287 192 T C -0.251 174.342 174.700 -0.178 0.000 1.003 192 T CA -0.299 61.700 62.100 -0.168 0.000 0.977 192 T CB 1.634 70.388 68.868 -0.190 0.000 0.996 192 T HN 0.771 nan 8.240 nan 0.000 0.448 193 G N 0.608 109.295 108.800 -0.188 0.000 2.568 193 G HA2 0.823 4.782 3.960 -0.001 0.000 0.313 193 G HA3 0.823 4.782 3.960 -0.001 0.000 0.313 193 G C -0.575 174.171 174.900 -0.257 0.000 1.227 193 G CA -0.660 44.329 45.100 -0.185 0.000 0.979 193 G HN 0.971 nan 8.290 nan 0.000 0.486 194 G N -2.082 106.606 108.800 -0.187 0.000 2.646 194 G HA2 0.553 4.513 3.960 -0.001 0.000 0.291 194 G HA3 0.553 4.513 3.960 -0.001 0.000 0.291 194 G C 0.471 175.421 174.900 0.084 0.000 1.445 194 G CA 0.350 45.331 45.100 -0.199 0.000 0.814 194 G HN 1.478 nan 8.290 nan 0.000 0.495 195 V N -1.705 118.397 119.914 0.312 0.000 3.380 195 V HA 0.416 4.535 4.120 -0.001 0.000 0.268 195 V C 0.812 176.950 176.094 0.073 0.000 1.168 195 V CA 1.374 63.766 62.300 0.153 0.000 1.156 195 V CB -1.058 30.822 31.823 0.095 0.000 0.785 195 V HN 1.491 nan 8.190 nan 0.000 0.487 196 S N -3.000 112.736 115.700 0.060 0.000 2.615 196 S HA 0.531 5.000 4.470 -0.001 0.000 0.269 196 S C 0.134 174.679 174.600 -0.092 0.000 1.161 196 S CA 0.080 58.257 58.200 -0.039 0.000 0.817 196 S CB 1.480 64.623 63.200 -0.095 0.000 1.131 196 S HN -0.044 nan 8.310 nan 0.000 0.467 197 V N 1.520 121.328 119.914 -0.176 0.000 2.332 197 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 197 V C 2.490 178.377 176.094 -0.345 0.000 1.055 197 V CA 2.640 64.798 62.300 -0.236 0.000 1.038 197 V CB -1.318 30.352 31.823 -0.255 0.000 0.651 197 V HN 0.927 nan 8.190 nan 0.000 0.450 198 E N -0.679 119.185 120.200 -0.560 0.000 2.051 198 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 198 E C 2.163 178.729 176.600 -0.056 0.000 0.991 198 E CA 1.612 57.709 56.400 -0.506 0.000 0.799 198 E CB -0.459 28.863 29.700 -0.630 0.000 0.748 198 E HN 0.772 nan 8.360 nan 0.000 0.449 199 H N -0.066 118.912 119.070 -0.154 0.000 2.321 199 H HA -0.065 4.490 4.556 -0.001 0.000 0.300 199 H C 1.991 177.277 175.328 -0.070 0.000 1.087 199 H CA 1.183 57.178 56.048 -0.089 0.000 1.319 199 H CB 0.072 29.784 29.762 -0.083 0.000 1.379 199 H HN 0.236 nan 8.280 nan 0.000 0.501 200 A N 1.615 124.300 122.820 -0.225 0.000 1.902 200 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 200 A C 2.435 179.915 177.584 -0.173 0.000 1.181 200 A CA 1.385 53.259 52.037 -0.271 0.000 0.623 200 A CB -0.505 18.361 19.000 -0.223 0.000 0.818 200 A HN 0.440 nan 8.150 nan 0.000 0.443 201 I N -0.199 120.334 120.570 -0.063 0.000 2.315 201 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 201 I C 2.607 178.808 176.117 0.139 0.000 1.117 201 I CA 1.756 63.104 61.300 0.081 0.000 1.404 201 I CB -1.176 37.028 38.000 0.339 0.000 1.071 201 I HN 0.591 nan 8.210 nan 0.000 0.419 202 Q N 0.626 120.465 119.800 0.064 0.000 2.046 202 Q HA -0.223 4.116 4.340 -0.001 0.000 0.200 202 Q C 2.181 178.153 176.000 -0.047 0.000 0.975 202 Q CA 1.518 57.245 55.803 -0.127 0.000 0.836 202 Q CB 0.085 28.683 28.738 -0.233 0.000 0.896 202 Q HN 0.522 nan 8.270 nan 0.000 0.428 203 Q N 0.000 119.785 119.800 -0.026 0.000 2.124 203 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 203 Q C 2.216 178.260 176.000 0.073 0.000 0.977 203 Q CA 1.223 57.066 55.803 0.067 0.000 0.850 203 Q CB -0.134 28.591 28.738 -0.022 0.000 0.901 203 Q HN 0.345 nan 8.270 nan 0.000 0.429 204 L N -0.038 121.141 121.223 -0.073 0.000 2.027 204 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 204 L C 2.318 179.022 176.870 -0.277 0.000 1.074 204 L CA 1.949 56.648 54.840 -0.236 0.000 0.745 204 L CB -0.734 41.112 42.059 -0.355 0.000 0.898 204 L HN 0.258 nan 8.230 nan 0.000 0.433 205 H N -0.924 118.009 119.070 -0.229 0.000 2.321 205 H HA -0.237 4.318 4.556 -0.001 0.000 0.295 205 H C 1.991 177.404 175.328 0.142 0.000 1.102 205 H CA 1.252 57.320 56.048 0.034 0.000 1.266 205 H CB 0.218 30.244 29.762 0.440 0.000 1.363 205 H HN 0.534 nan 8.280 nan 0.000 0.492 206 A N 0.571 123.527 122.820 0.228 0.000 1.930 206 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 206 A C 2.318 180.113 177.584 0.351 0.000 1.175 206 A CA 1.229 53.452 52.037 0.310 0.000 0.627 206 A CB -0.579 18.618 19.000 0.328 0.000 0.815 206 A HN 0.438 nan 8.150 nan 0.000 0.443 207 L N -0.081 121.211 121.223 0.114 0.000 2.056 207 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 207 L C 2.261 179.030 176.870 -0.167 0.000 1.078 207 L CA 2.630 57.277 54.840 -0.322 0.000 0.749 207 L CB -0.572 41.129 42.059 -0.596 0.000 0.901 207 L HN 0.494 nan 8.230 nan 0.000 0.433 208 E N -1.402 118.717 120.200 -0.134 0.000 2.077 208 E HA -0.298 4.051 4.350 -0.001 0.000 0.193 208 E C 2.159 178.827 176.600 0.114 0.000 0.989 208 E CA 1.510 57.843 56.400 -0.112 0.000 0.800 208 E CB -0.590 28.910 29.700 -0.334 0.000 0.746 208 E HN 0.539 nan 8.360 nan 0.000 0.452 209 Y N 0.564 120.900 120.300 0.060 0.000 2.145 209 Y HA -0.068 4.481 4.550 -0.001 0.000 0.286 209 Y C 2.208 178.110 175.900 0.003 0.000 1.145 209 Y CA 1.406 59.545 58.100 0.064 0.000 1.148 209 Y CB -1.008 37.504 38.460 0.087 0.000 0.981 209 Y HN 0.148 nan 8.280 nan 0.000 0.507 210 A N -0.892 121.967 122.820 0.066 0.000 1.917 210 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 210 A C 2.456 179.986 177.584 -0.091 0.000 1.182 210 A CA 2.024 54.050 52.037 -0.018 0.000 0.633 210 A CB -1.562 17.495 19.000 0.095 0.000 0.819 210 A HN 0.601 nan 8.150 nan 0.000 0.448 211 C N -0.584 118.671 119.300 -0.075 0.000 2.446 211 C HA -0.104 4.355 4.460 -0.001 0.000 0.277 211 C C 2.564 177.516 174.990 -0.064 0.000 1.275 211 C CA 0.954 59.931 59.018 -0.069 0.000 1.727 211 C CB -1.968 25.733 27.740 -0.066 0.000 2.010 211 C HN 0.745 nan 8.230 nan 0.000 0.486 212 N N 1.189 119.862 118.700 -0.046 0.000 2.060 212 N HA -0.171 4.569 4.740 -0.001 0.000 0.195 212 N C 1.479 176.911 175.510 -0.130 0.000 1.028 212 N CA 1.532 54.557 53.050 -0.042 0.000 0.861 212 N CB -0.276 38.234 38.487 0.038 0.000 1.029 212 N HN 0.497 nan 8.380 nan 0.000 0.428 213 I N 0.678 121.093 120.570 -0.259 0.000 2.315 213 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 213 I C 2.688 178.709 176.117 -0.160 0.000 1.117 213 I CA 0.923 62.053 61.300 -0.284 0.000 1.404 213 I CB -0.182 37.563 38.000 -0.425 0.000 1.071 213 I HN 0.239 nan 8.210 nan 0.000 0.419 214 Q N 0.916 120.642 119.800 -0.124 0.000 2.084 214 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 214 Q C 2.286 178.250 176.000 -0.061 0.000 0.978 214 Q CA 1.620 57.374 55.803 -0.082 0.000 0.844 214 Q CB 0.162 28.868 28.738 -0.055 0.000 0.898 214 Q HN 0.344 nan 8.270 nan 0.000 0.426 215 I N 0.912 121.451 120.570 -0.052 0.000 2.226 215 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 215 I C 2.396 178.492 176.117 -0.036 0.000 1.100 215 I CA 1.455 62.735 61.300 -0.034 0.000 1.374 215 I CB -1.810 36.177 38.000 -0.022 0.000 1.057 215 I HN 0.308 nan 8.210 nan 0.000 0.413 216 A N 0.905 123.697 122.820 -0.047 0.000 1.858 216 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 216 A C 2.594 180.149 177.584 -0.048 0.000 1.190 216 A CA 2.168 54.178 52.037 -0.044 0.000 0.617 216 A CB -0.974 17.994 19.000 -0.053 0.000 0.827 216 A HN 0.401 nan 8.150 nan 0.000 0.443 217 A N 0.219 122.999 122.820 -0.067 0.000 1.917 217 A HA -0.249 4.070 4.320 -0.001 0.000 0.219 217 A C 2.141 179.690 177.584 -0.057 0.000 1.182 217 A CA 1.897 53.891 52.037 -0.072 0.000 0.633 217 A CB -0.669 18.271 19.000 -0.099 0.000 0.819 217 A HN 0.803 nan 8.150 nan 0.000 0.448 218 Q N -0.804 118.968 119.800 -0.047 0.000 2.365 218 Q HA 0.119 4.458 4.340 -0.001 0.000 0.203 218 Q C 1.489 177.480 176.000 -0.016 0.000 0.929 218 Q CA 0.866 56.652 55.803 -0.029 0.000 0.948 218 Q CB -0.290 28.436 28.738 -0.019 0.000 1.043 218 Q HN 0.411 nan 8.270 nan 0.000 0.505 219 S N 1.275 116.964 115.700 -0.020 0.000 2.393 219 S HA -0.251 4.218 4.470 -0.001 0.000 0.234 219 S C 1.692 176.287 174.600 -0.007 0.000 1.064 219 S CA 1.828 60.020 58.200 -0.013 0.000 1.088 219 S CB -0.314 62.877 63.200 -0.014 0.000 0.939 219 S HN 0.697 nan 8.310 nan 0.000 0.448 220 A N -0.070 122.746 122.820 -0.007 0.000 2.337 220 A HA 0.567 4.887 4.320 -0.001 0.000 0.227 220 A C 0.926 178.513 177.584 0.005 0.000 1.259 220 A CA 0.630 52.666 52.037 -0.001 0.000 0.870 220 A CB -0.941 18.058 19.000 -0.001 0.000 0.927 220 A HN 1.390 nan 8.150 nan 0.000 0.497 221 G N -0.586 108.217 108.800 0.006 0.000 2.697 221 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 221 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 221 G C 0.030 174.947 174.900 0.029 0.000 1.179 221 G CA -0.241 44.870 45.100 0.017 0.000 0.765 221 G HN 0.118 nan 8.290 nan 0.000 0.649 222 N N 0.263 118.992 118.700 0.049 0.000 2.289 222 N HA -0.035 4.704 4.740 -0.001 0.000 0.184 222 N C 2.621 178.212 175.510 0.136 0.000 1.016 222 N CA 1.872 54.979 53.050 0.095 0.000 0.872 222 N CB -0.279 38.283 38.487 0.125 0.000 0.973 222 N HN 1.122 nan 8.380 nan 0.000 0.433 223 A N 0.742 123.618 122.820 0.092 0.000 2.172 223 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 223 A C 1.661 179.294 177.584 0.082 0.000 1.154 223 A CA 0.982 53.074 52.037 0.091 0.000 0.701 223 A CB -0.094 18.936 19.000 0.051 0.000 0.789 223 A HN 0.132 nan 8.150 nan 0.000 0.465 224 E N -0.411 119.823 120.200 0.057 0.000 2.489 224 E HA 0.142 4.491 4.350 -0.001 0.000 0.193 224 E C 0.018 176.629 176.600 0.019 0.000 1.057 224 E CA -0.026 56.394 56.400 0.033 0.000 0.866 224 E CB -0.036 29.671 29.700 0.012 0.000 0.916 224 E HN 0.590 nan 8.360 nan 0.000 0.500 225 L N 1.310 122.548 121.223 0.025 0.000 2.397 225 L HA 0.147 4.487 4.340 -0.001 0.000 0.271 225 L C 0.194 177.024 176.870 -0.067 0.000 1.148 225 L CA -0.523 54.255 54.840 -0.104 0.000 0.825 225 L CB 1.142 43.021 42.059 -0.300 0.000 1.117 225 L HN -0.258 nan 8.230 nan 0.000 0.456 226 V N 3.413 123.244 119.914 -0.139 0.000 2.406 226 V HA 0.214 4.333 4.120 -0.001 0.000 0.272 226 V C -0.245 175.742 176.094 -0.178 0.000 1.043 226 V CA -0.171 62.098 62.300 -0.051 0.000 0.915 226 V CB 0.685 32.492 31.823 -0.027 0.000 0.988 226 V HN 0.348 nan 8.190 nan 0.000 0.466 227 F N 6.058 126.013 119.950 0.007 0.000 2.361 227 F HA 0.476 5.002 4.527 -0.001 0.000 0.364 227 F C -1.513 174.293 175.800 0.009 0.000 1.120 227 F CA -2.190 55.816 58.000 0.009 0.000 1.102 227 F CB 0.828 39.833 39.000 0.007 0.000 1.183 227 F HN 0.378 nan 8.300 nan 0.000 0.476 228 P HA 0.084 nan 4.420 nan 0.000 0.269 228 P C -2.481 174.880 177.300 0.101 0.000 1.217 228 P CA -0.791 62.360 63.100 0.086 0.000 0.783 228 P CB -0.104 31.627 31.700 0.052 0.000 0.898 229 P HA 0.158 nan 4.420 nan 0.000 0.272 229 P C 0.993 178.324 177.300 0.050 0.000 1.230 229 P CA -0.238 62.895 63.100 0.055 0.000 0.788 229 P CB 0.582 32.304 31.700 0.037 0.000 0.949 230 R N 1.343 121.867 120.500 0.040 0.000 2.103 230 R HA -0.181 4.158 4.340 -0.001 0.000 0.242 230 R C 1.708 178.024 176.300 0.028 0.000 1.142 230 R CA 1.776 57.896 56.100 0.034 0.000 0.960 230 R CB -0.560 29.752 30.300 0.021 0.000 0.858 230 R HN 0.639 nan 8.270 nan 0.000 0.439 231 E N 0.112 120.326 120.200 0.022 0.000 2.204 231 E HA -0.112 4.237 4.350 -0.001 0.000 0.195 231 E C 1.993 178.603 176.600 0.017 0.000 0.990 231 E CA 0.968 57.378 56.400 0.017 0.000 0.821 231 E CB 0.062 29.770 29.700 0.013 0.000 0.750 231 E HN 0.078 nan 8.360 nan 0.000 0.477 232 V N 1.182 121.109 119.914 0.022 0.000 2.407 232 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 232 V C 2.107 178.214 176.094 0.021 0.000 1.041 232 V CA 0.969 63.281 62.300 0.020 0.000 1.040 232 V CB -0.277 31.560 31.823 0.024 0.000 0.671 232 V HN 0.271 nan 8.190 nan 0.000 0.455 233 I N 1.109 121.698 120.570 0.032 0.000 2.127 233 I HA -0.247 3.922 4.170 -0.001 0.000 0.241 233 I C 2.782 178.913 176.117 0.024 0.000 1.075 233 I CA 2.066 63.388 61.300 0.036 0.000 1.334 233 I CB -1.797 36.236 38.000 0.055 0.000 1.040 233 I HN 0.303 nan 8.210 nan 0.000 0.405 234 A N 0.825 123.657 122.820 0.021 0.000 1.892 234 A HA -0.300 4.019 4.320 -0.001 0.000 0.218 234 A C 2.467 180.054 177.584 0.005 0.000 1.188 234 A CA 2.364 54.409 52.037 0.013 0.000 0.631 234 A CB -0.723 18.285 19.000 0.012 0.000 0.822 234 A HN 0.439 nan 8.150 nan 0.000 0.447 235 K N -0.477 119.925 120.400 0.004 0.000 2.032 235 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 235 K C 1.737 178.331 176.600 -0.010 0.000 1.048 235 K CA 1.828 58.114 56.287 -0.002 0.000 0.927 235 K CB -0.334 32.166 32.500 -0.001 0.000 0.712 235 K HN 0.214 nan 8.250 nan 0.000 0.441 236 V N 1.694 121.603 119.914 -0.009 0.000 2.407 236 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 236 V C 2.007 178.083 176.094 -0.031 0.000 1.055 236 V CA 1.926 64.213 62.300 -0.022 0.000 1.049 236 V CB -0.465 31.347 31.823 -0.020 0.000 0.662 236 V HN 0.401 nan 8.190 nan 0.000 0.455 237 E N -0.124 120.066 120.200 -0.017 0.000 2.085 237 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 237 E C 2.248 178.834 176.600 -0.025 0.000 0.994 237 E CA 1.536 57.925 56.400 -0.019 0.000 0.801 237 E CB -0.084 29.616 29.700 -0.001 0.000 0.743 237 E HN 0.556 nan 8.360 nan 0.000 0.453 238 E N 1.153 121.342 120.200 -0.019 0.000 2.072 238 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 238 E C 1.957 178.540 176.600 -0.028 0.000 0.985 238 E CA 1.271 57.659 56.400 -0.019 0.000 0.801 238 E CB 0.006 29.698 29.700 -0.013 0.000 0.750 238 E HN 0.192 nan 8.360 nan 0.000 0.452 239 Q N -0.640 119.141 119.800 -0.031 0.000 2.135 239 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 239 Q C 1.959 177.928 176.000 -0.052 0.000 0.981 239 Q CA 1.677 57.457 55.803 -0.038 0.000 0.856 239 Q CB -0.168 28.547 28.738 -0.038 0.000 0.902 239 Q HN 0.365 nan 8.270 nan 0.000 0.425 240 A N 0.755 123.536 122.820 -0.065 0.000 2.081 240 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 240 A C 1.879 179.418 177.584 -0.075 0.000 1.158 240 A CA 0.833 52.816 52.037 -0.090 0.000 0.724 240 A CB -0.194 18.726 19.000 -0.133 0.000 0.826 240 A HN 0.224 nan 8.150 nan 0.000 0.463 241 K N 0.546 120.914 120.400 -0.054 0.000 2.148 241 K HA 0.046 4.365 4.320 -0.001 0.000 0.204 241 K C 0.937 177.513 176.600 -0.041 0.000 1.050 241 K CA 0.987 57.250 56.287 -0.041 0.000 0.942 241 K CB -0.309 32.175 32.500 -0.028 0.000 0.724 241 K HN 0.278 nan 8.250 nan 0.000 0.446 242 A N 1.547 124.342 122.820 -0.041 0.000 2.897 242 A HA 0.421 4.740 4.320 -0.001 0.000 0.287 242 A C 0.018 177.570 177.584 -0.053 0.000 1.748 242 A CA 0.695 52.707 52.037 -0.042 0.000 1.397 242 A CB -1.549 17.430 19.000 -0.035 0.000 1.049 242 A HN 0.553 nan 8.150 nan 0.000 0.592 247 N N 1.229 119.764 118.700 -0.274 0.000 2.203 247 N HA 0.177 4.916 4.740 -0.001 0.000 0.207 247 N C 1.233 176.682 175.510 -0.103 0.000 1.130 247 N CA 0.473 53.434 53.050 -0.148 0.000 0.861 247 N CB 1.112 39.538 38.487 -0.103 0.000 1.005 247 N HN 0.349 nan 8.380 nan 0.000 0.507 248 G N 1.692 110.424 108.800 -0.114 0.000 2.594 248 G HA2 0.114 4.074 3.960 -0.001 0.000 0.243 248 G HA3 0.114 4.074 3.960 -0.001 0.000 0.243 248 G C -1.082 173.797 174.900 -0.035 0.000 1.229 248 G CA -0.653 44.406 45.100 -0.068 0.000 0.843 248 G HN 0.023 nan 8.290 nan 0.000 0.578 249 P HA -0.060 nan 4.420 nan 0.000 0.222 249 P C 1.792 179.112 177.300 0.034 0.000 1.147 249 P CA 1.306 64.413 63.100 0.012 0.000 0.790 249 P CB 0.062 31.768 31.700 0.011 0.000 0.780 250 G N 0.167 108.982 108.800 0.025 0.000 2.443 250 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.219 250 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.219 250 G C 1.603 176.558 174.900 0.092 0.000 1.131 250 G CA 0.373 45.504 45.100 0.052 0.000 0.775 250 G HN 0.172 nan 8.290 nan 0.000 0.547 251 V N 1.482 121.432 119.914 0.060 0.000 2.307 251 V HA -0.113 4.006 4.120 -0.001 0.000 0.245 251 V C 3.306 179.507 176.094 0.177 0.000 1.045 251 V CA 1.990 64.344 62.300 0.090 0.000 1.024 251 V CB -0.860 30.973 31.823 0.017 0.000 0.651 251 V HN 0.442 nan 8.190 nan 0.000 0.449 252 A N -0.022 122.876 122.820 0.131 0.000 1.902 252 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 252 A C 2.412 180.135 177.584 0.231 0.000 1.181 252 A CA 2.151 54.293 52.037 0.175 0.000 0.623 252 A CB -0.580 18.483 19.000 0.105 0.000 0.818 252 A HN 0.488 nan 8.150 nan 0.000 0.443 253 R N -1.422 119.185 120.500 0.177 0.000 2.073 253 R HA -0.212 4.127 4.340 -0.001 0.000 0.234 253 R C 2.180 178.593 176.300 0.189 0.000 1.134 253 R CA 1.990 58.181 56.100 0.152 0.000 0.952 253 R CB -0.524 29.841 30.300 0.109 0.000 0.850 253 R HN 0.770 nan 8.270 nan 0.000 0.433 254 H N -0.634 118.521 119.070 0.140 0.000 2.319 254 H HA -0.220 4.335 4.556 -0.001 0.000 0.299 254 H C 1.857 177.306 175.328 0.201 0.000 1.092 254 H CA 2.337 58.480 56.048 0.159 0.000 1.302 254 H CB -0.318 29.550 29.762 0.177 0.000 1.373 254 H HN 0.437 nan 8.280 nan 0.000 0.497 255 W N 1.299 122.751 121.300 0.255 0.000 2.381 255 W HA -0.163 4.496 4.660 -0.002 0.000 0.301 255 W C 1.201 177.769 176.519 0.082 0.000 1.205 255 W CA 1.166 58.616 57.345 0.174 0.000 1.285 255 W CB -0.285 29.253 29.460 0.131 0.000 1.133 255 W HN 0.280 nan 8.180 nan 0.000 0.521 256 N N 1.088 119.888 118.700 0.167 0.000 2.223 256 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 256 N C 1.851 177.311 175.510 -0.084 0.000 1.016 256 N CA 2.046 55.116 53.050 0.034 0.000 0.863 256 N CB -0.882 37.675 38.487 0.116 0.000 0.983 256 N HN 0.211 nan 8.380 nan 0.000 0.429 257 A N 0.985 123.760 122.820 -0.075 0.000 1.897 257 A HA 0.026 4.345 4.320 -0.001 0.000 0.215 257 A C 2.335 179.806 177.584 -0.188 0.000 1.181 257 A CA 0.606 52.576 52.037 -0.111 0.000 0.620 257 A CB -0.652 18.289 19.000 -0.099 0.000 0.821 257 A HN 0.178 nan 8.150 nan 0.000 0.443 258 L N -0.131 120.940 121.223 -0.254 0.000 2.013 258 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 258 L C 2.464 179.078 176.870 -0.428 0.000 1.073 258 L CA 1.081 55.714 54.840 -0.344 0.000 0.753 258 L CB -0.605 41.223 42.059 -0.386 0.000 0.890 258 L HN 0.328 nan 8.230 nan 0.000 0.432 259 I N -0.123 120.126 120.570 -0.535 0.000 2.179 259 I HA -0.271 3.898 4.170 -0.001 0.000 0.242 259 I C 2.731 178.722 176.117 -0.211 0.000 1.088 259 I CA 1.559 62.599 61.300 -0.432 0.000 1.357 259 I CB -1.137 36.637 38.000 -0.377 0.000 1.051 259 I HN 0.309 nan 8.210 nan 0.000 0.409 260 R N 0.335 120.745 120.500 -0.150 0.000 2.091 260 R HA -0.219 4.120 4.340 -0.001 0.000 0.238 260 R C 2.195 178.439 176.300 -0.092 0.000 1.136 260 R CA 1.590 57.641 56.100 -0.082 0.000 0.959 260 R CB -0.376 29.888 30.300 -0.059 0.000 0.856 260 R HN 0.485 nan 8.270 nan 0.000 0.437 261 E N 0.789 120.909 120.200 -0.132 0.000 2.051 261 E HA -0.206 4.143 4.350 -0.001 0.000 0.192 261 E C 2.002 178.522 176.600 -0.133 0.000 0.991 261 E CA 0.900 57.224 56.400 -0.127 0.000 0.799 261 E CB -0.004 29.605 29.700 -0.152 0.000 0.748 261 E HN 0.089 nan 8.360 nan 0.000 0.449 262 L N 1.916 123.026 121.223 -0.189 0.000 1.990 262 L HA -0.226 4.113 4.340 -0.001 0.000 0.213 262 L C 1.987 178.812 176.870 -0.075 0.000 1.072 262 L CA 1.966 56.691 54.840 -0.191 0.000 0.755 262 L CB -0.506 41.339 42.059 -0.356 0.000 0.889 262 L HN 0.137 nan 8.230 nan 0.000 0.432 263 E N -0.530 119.657 120.200 -0.021 0.000 2.267 263 E HA -0.282 4.067 4.350 -0.001 0.000 0.197 263 E C 2.277 178.894 176.600 0.029 0.000 0.998 263 E CA 0.923 57.365 56.400 0.071 0.000 0.830 263 E CB -0.276 29.468 29.700 0.073 0.000 0.751 263 E HN 0.519 nan 8.360 nan 0.000 0.491 264 R N 0.683 121.178 120.500 -0.009 0.000 2.159 264 R HA -0.075 4.264 4.340 -0.001 0.000 0.237 264 R C 1.625 177.919 176.300 -0.009 0.000 1.131 264 R CA 1.250 57.341 56.100 -0.015 0.000 0.982 264 R CB 0.116 30.395 30.300 -0.035 0.000 0.868 264 R HN -0.028 nan 8.270 nan 0.000 0.453 265 S N -0.572 115.124 115.700 -0.006 0.000 2.605 265 S HA 0.284 4.754 4.470 -0.001 0.000 0.217 265 S C 0.322 174.939 174.600 0.028 0.000 0.958 265 S CA 0.219 58.420 58.200 0.002 0.000 0.919 265 S CB 1.125 64.318 63.200 -0.012 0.000 0.780 265 S HN 0.648 nan 8.310 nan 0.000 0.507 266 G N 1.522 110.348 108.800 0.043 0.000 2.612 266 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.686 266 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.686 266 G C 0.099 175.062 174.900 0.105 0.000 1.274 266 G CA -0.347 44.785 45.100 0.054 0.000 0.849 266 G HN 0.499 nan 8.290 nan 0.000 0.595 267 T N -2.543 112.041 114.554 0.051 0.000 3.174 267 T HA 0.337 4.686 4.350 -0.001 0.000 0.269 267 T C 1.039 175.655 174.700 -0.140 0.000 1.017 267 T CA 0.969 63.049 62.100 -0.033 0.000 0.899 267 T CB 0.404 69.227 68.868 -0.075 0.000 1.077 267 T HN 0.397 nan 8.240 nan 0.000 0.552 268 D N 1.972 122.364 120.400 -0.014 0.000 2.182 268 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 268 D C 1.661 177.945 176.300 -0.026 0.000 0.986 268 D CA 1.396 55.390 54.000 -0.011 0.000 0.847 268 D CB -0.353 40.469 40.800 0.036 0.000 0.942 268 D HN 0.798 nan 8.370 nan 0.000 0.467 269 Y N 1.488 121.798 120.300 0.016 0.000 2.315 269 Y HA -0.123 4.427 4.550 -0.001 0.000 0.288 269 Y C 1.878 177.782 175.900 0.007 0.000 1.154 269 Y CA 1.223 59.328 58.100 0.009 0.000 1.229 269 Y CB -0.589 37.876 38.460 0.008 0.000 0.980 269 Y HN -0.037 nan 8.280 nan 0.000 0.540 270 R N 0.041 120.117 120.500 -0.708 0.000 2.334 270 R HA 0.184 4.523 4.340 -0.001 0.000 0.216 270 R C -0.603 175.668 176.300 -0.049 0.000 0.905 270 R CA -0.081 55.749 56.100 -0.451 0.000 1.064 270 R CB -0.226 29.688 30.300 -0.643 0.000 1.046 270 R HN 0.168 nan 8.270 nan 0.000 0.508 271 D N 0.000 120.395 120.400 -0.008 0.000 6.856 271 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 271 D CA 0.000 54.086 54.000 0.144 0.000 0.868 271 D CB 0.000 40.834 40.800 0.057 0.000 0.688 271 D HN 0.000 nan 8.370 nan 0.000 0.683