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 3jvs_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEXXXX EVQLAVNRVT EEAVAVKIVD XXXXXXXXXN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREXXIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK G 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.522 177.584 -0.104 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 2 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 3 V N 2.304 122.154 119.914 -0.107 0.000 2.461 3 V HA 0.395 4.365 4.120 -0.250 0.000 0.275 3 V C -2.052 173.920 176.094 -0.203 0.000 1.047 3 V CA -1.017 61.203 62.300 -0.135 0.000 0.955 3 V CB 0.762 32.526 31.823 -0.098 0.000 0.988 3 V HN 0.734 nan 8.190 nan 0.000 0.471 4 P HA 0.254 nan 4.420 nan 0.000 0.269 4 P C 0.279 177.253 177.300 -0.543 0.000 1.209 4 P CA 0.200 62.903 63.100 -0.662 0.000 0.776 4 P CB 0.049 31.060 31.700 -1.149 0.000 0.876 5 F N -1.564 118.343 119.950 -0.072 0.000 2.502 5 F HA -0.283 4.089 4.527 -0.257 0.000 0.480 5 F C 1.566 177.281 175.800 -0.141 0.000 0.543 5 F CA 0.417 58.362 58.000 -0.092 0.000 1.350 5 F CB -2.047 36.900 39.000 -0.089 0.000 1.999 5 F HN 0.186 nan 8.300 nan 0.000 0.267 6 V N -1.823 118.079 119.914 -0.020 0.000 3.186 6 V HA -0.083 3.887 4.120 -0.250 0.000 0.270 6 V C 1.654 177.644 176.094 -0.173 0.000 1.149 6 V CA 2.138 64.365 62.300 -0.122 0.000 1.160 6 V CB -0.228 31.527 31.823 -0.113 0.000 0.758 6 V HN 0.371 nan 8.190 nan 0.000 0.516 7 E N 0.361 120.516 120.200 -0.076 0.000 2.474 7 E HA 0.160 4.360 4.350 -0.250 0.000 0.195 7 E C -0.216 176.407 176.600 0.038 0.000 1.039 7 E CA 0.070 56.474 56.400 0.006 0.000 0.881 7 E CB 0.065 29.790 29.700 0.042 0.000 0.970 7 E HN 0.681 nan 8.360 nan 0.000 0.486 8 D N 0.271 120.613 120.400 -0.097 0.000 2.249 8 D HA 0.172 4.663 4.640 -0.250 0.000 0.246 8 D C -0.540 175.624 176.300 -0.228 0.000 1.114 8 D CA -0.110 53.867 54.000 -0.038 0.000 0.854 8 D CB 0.494 41.282 40.800 -0.020 0.000 1.132 8 D HN -0.091 nan 8.370 nan 0.000 0.461 9 W N 1.439 122.758 121.300 0.032 0.000 2.600 9 W HA 0.262 4.758 4.660 -0.273 0.000 0.325 9 W C -0.244 176.275 176.519 0.001 0.000 1.034 9 W CA -0.818 56.545 57.345 0.031 0.000 1.226 9 W CB 1.180 30.693 29.460 0.088 0.000 1.379 9 W HN 0.043 nan 8.180 nan 0.000 0.466 10 D N 3.173 123.671 120.400 0.164 0.000 2.264 10 D HA 0.270 4.760 4.640 -0.250 0.000 0.250 10 D C -0.243 176.116 176.300 0.098 0.000 1.113 10 D CA -0.276 53.779 54.000 0.091 0.000 0.871 10 D CB 1.514 42.332 40.800 0.029 0.000 1.167 10 D HN 0.220 nan 8.370 nan 0.000 0.447 11 L N 2.474 123.737 121.223 0.067 0.000 2.295 11 L HA 0.128 4.318 4.340 -0.250 0.000 0.288 11 L C 1.462 178.343 176.870 0.019 0.000 1.079 11 L CA -0.514 54.349 54.840 0.039 0.000 0.830 11 L CB 0.839 42.919 42.059 0.035 0.000 1.200 11 L HN 0.292 nan 8.230 nan 0.000 0.438 12 V N 0.280 120.197 119.914 0.005 0.000 3.645 12 V HA 0.260 4.230 4.120 -0.250 0.000 0.275 12 V C 0.247 176.337 176.094 -0.006 0.000 1.356 12 V CA 0.076 62.375 62.300 -0.002 0.000 1.051 12 V CB 0.310 32.129 31.823 -0.007 0.000 0.828 12 V HN 0.893 nan 8.190 nan 0.000 0.441 13 Q N 0.185 119.978 119.800 -0.012 0.000 2.364 13 Q HA 0.292 4.482 4.340 -0.250 0.000 0.257 13 Q C -1.019 174.979 176.000 -0.004 0.000 0.956 13 Q CA -0.167 55.633 55.803 -0.006 0.000 0.924 13 Q CB 2.122 30.856 28.738 -0.006 0.000 1.413 13 Q HN 0.377 nan 8.270 nan 0.000 0.418 14 T N 3.732 118.288 114.554 0.004 0.000 2.814 14 T HA 0.318 4.518 4.350 -0.250 0.000 0.297 14 T C 0.845 175.553 174.700 0.013 0.000 0.956 14 T CA -0.055 62.048 62.100 0.004 0.000 1.123 14 T CB 0.248 69.116 68.868 0.001 0.000 0.902 14 T HN 0.636 nan 8.240 nan 0.000 0.528 15 L N 4.285 125.519 121.223 0.019 0.000 2.357 15 L HA 0.460 4.650 4.340 -0.250 0.000 0.211 15 L C 1.373 178.251 176.870 0.013 0.000 1.075 15 L CA 0.023 54.887 54.840 0.039 0.000 0.830 15 L CB 0.005 42.109 42.059 0.076 0.000 0.996 15 L HN 0.817 nan 8.230 nan 0.000 0.467 16 G N -0.538 108.261 108.800 -0.002 0.000 2.387 16 G HA2 0.448 4.259 3.960 -0.250 0.000 0.294 16 G HA3 0.448 4.259 3.960 -0.250 0.000 0.294 16 G C -1.673 173.211 174.900 -0.026 0.000 1.509 16 G CA -0.538 44.548 45.100 -0.022 0.000 0.806 16 G HN -0.059 nan 8.290 nan 0.000 0.546 23 V N 1.720 121.620 119.914 -0.024 0.000 2.448 23 V HA 0.397 4.367 4.120 -0.250 0.000 0.295 23 V C -0.572 175.517 176.094 -0.008 0.000 1.025 23 V CA -0.736 61.555 62.300 -0.015 0.000 0.859 23 V CB 1.450 33.276 31.823 0.005 0.000 0.988 23 V HN 0.539 nan 8.190 nan 0.000 0.431 24 Q N 2.967 122.755 119.800 -0.020 0.000 2.342 24 Q HA 0.501 4.691 4.340 -0.250 0.000 0.267 24 Q C -0.758 175.218 176.000 -0.041 0.000 1.038 24 Q CA -1.022 54.768 55.803 -0.021 0.000 0.832 24 Q CB 2.880 31.608 28.738 -0.016 0.000 1.323 24 Q HN 0.662 nan 8.270 nan 0.000 0.448 25 L N 2.005 123.193 121.223 -0.058 0.000 2.433 25 L HA 0.403 4.593 4.340 -0.250 0.000 0.275 25 L C -0.826 175.988 176.870 -0.092 0.000 1.128 25 L CA 0.231 54.980 54.840 -0.151 0.000 0.875 25 L CB 0.171 42.096 42.059 -0.223 0.000 1.171 25 L HN 0.657 nan 8.230 nan 0.000 0.463 26 A N 5.355 128.137 122.820 -0.063 0.000 2.330 26 A HA 0.776 4.947 4.320 -0.250 0.000 0.327 26 A C -1.039 176.689 177.584 0.240 0.000 1.155 26 A CA -0.580 51.513 52.037 0.093 0.000 0.803 26 A CB 1.344 20.380 19.000 0.060 0.000 1.208 26 A HN 0.541 nan 8.150 nan 0.000 0.477 27 V N 3.430 123.503 119.914 0.265 0.000 2.540 27 V HA 0.280 4.250 4.120 -0.250 0.000 0.302 27 V C 0.188 176.323 176.094 0.068 0.000 1.035 27 V CA -1.066 61.346 62.300 0.186 0.000 0.873 27 V CB 1.760 33.608 31.823 0.042 0.000 0.992 27 V HN 0.972 nan 8.190 nan 0.000 0.428 28 N N 3.512 122.073 118.700 -0.231 0.000 2.483 28 N HA 0.079 4.669 4.740 -0.250 0.000 0.264 28 N C 1.260 176.534 175.510 -0.393 0.000 1.197 28 N CA -0.056 52.524 53.050 -0.783 0.000 0.927 28 N CB 1.078 38.927 38.487 -1.063 0.000 1.065 28 N HN 0.732 nan 8.380 nan 0.000 0.461 29 R N 3.017 123.297 120.500 -0.366 0.000 2.105 29 R HA -0.100 4.090 4.340 -0.250 0.000 0.239 29 R C 1.155 177.358 176.300 -0.161 0.000 1.135 29 R CA 1.553 57.530 56.100 -0.204 0.000 0.967 29 R CB 0.110 30.308 30.300 -0.170 0.000 0.861 29 R HN 0.497 nan 8.270 nan 0.000 0.442 30 V N -0.385 119.421 119.914 -0.181 0.000 2.436 30 V HA -0.107 3.863 4.120 -0.250 0.000 0.240 30 V C 2.281 178.304 176.094 -0.119 0.000 1.040 30 V CA 1.917 64.153 62.300 -0.108 0.000 1.052 30 V CB 0.156 31.931 31.823 -0.078 0.000 0.707 30 V HN 0.632 nan 8.190 nan 0.000 0.469 31 T N -3.070 111.381 114.554 -0.173 0.000 3.067 31 T HA 0.043 4.244 4.350 -0.250 0.000 0.257 31 T C 0.875 175.513 174.700 -0.104 0.000 1.105 31 T CA 0.771 62.794 62.100 -0.128 0.000 1.104 31 T CB -0.086 68.698 68.868 -0.140 0.000 0.925 31 T HN 0.574 nan 8.240 nan 0.000 0.498 32 E N 0.555 120.675 120.200 -0.133 0.000 3.170 32 E HA -0.204 3.996 4.350 -0.250 0.000 0.284 32 E C 0.025 176.609 176.600 -0.027 0.000 0.967 32 E CA 0.669 57.023 56.400 -0.077 0.000 0.919 32 E CB -1.550 28.125 29.700 -0.041 0.000 1.469 32 E HN 0.863 nan 8.360 nan 0.000 0.444 33 E N 0.551 120.726 120.200 -0.041 0.000 2.414 33 E HA 0.251 4.451 4.350 -0.250 0.000 0.263 33 E C -0.300 176.419 176.600 0.198 0.000 1.000 33 E CA 0.499 56.941 56.400 0.071 0.000 0.914 33 E CB 0.557 30.303 29.700 0.078 0.000 0.948 33 E HN 0.271 nan 8.360 nan 0.000 0.444 34 A N 4.191 127.130 122.820 0.199 0.000 2.290 34 A HA 0.531 4.701 4.320 -0.250 0.000 0.310 34 A C -0.484 177.241 177.584 0.235 0.000 1.202 34 A CA -0.496 51.641 52.037 0.166 0.000 0.837 34 A CB 0.895 19.928 19.000 0.055 0.000 1.139 34 A HN 0.534 nan 8.150 nan 0.000 0.509 35 V N -1.118 118.896 119.914 0.166 0.000 3.130 35 V HA 0.953 4.923 4.120 -0.250 0.000 0.310 35 V C 0.001 176.134 176.094 0.066 0.000 1.158 35 V CA -0.590 61.814 62.300 0.174 0.000 1.029 35 V CB 1.376 33.218 31.823 0.032 0.000 1.057 35 V HN 1.665 nan 8.190 nan 0.000 0.436 36 A N 1.557 124.473 122.820 0.161 0.000 2.290 36 A HA 0.815 4.985 4.320 -0.250 0.000 0.310 36 A C -0.506 177.055 177.584 -0.037 0.000 1.202 36 A CA -0.600 51.489 52.037 0.087 0.000 0.837 36 A CB 1.122 20.235 19.000 0.189 0.000 1.139 36 A HN 1.381 nan 8.150 nan 0.000 0.509 37 V N 3.673 123.513 119.914 -0.124 0.000 2.378 37 V HA 0.283 4.253 4.120 -0.250 0.000 0.288 37 V C 0.243 176.266 176.094 -0.118 0.000 1.016 37 V CA -0.610 61.543 62.300 -0.246 0.000 0.840 37 V CB 1.373 32.971 31.823 -0.374 0.000 0.994 37 V HN 0.897 nan 8.190 nan 0.000 0.431 38 K N 5.802 126.152 120.400 -0.084 0.000 2.262 38 K HA 0.528 4.698 4.320 -0.250 0.000 0.282 38 K C -0.870 175.666 176.600 -0.106 0.000 1.066 38 K CA -0.385 55.870 56.287 -0.053 0.000 0.901 38 K CB 0.601 33.100 32.500 -0.002 0.000 1.089 38 K HN 0.622 nan 8.250 nan 0.000 0.476 39 I N 6.258 126.745 120.570 -0.139 0.000 2.330 39 I HA 0.134 4.154 4.170 -0.250 0.000 0.286 39 I C -0.243 175.744 176.117 -0.216 0.000 1.025 39 I CA -1.091 60.045 61.300 -0.274 0.000 1.197 39 I CB 1.404 39.255 38.000 -0.250 0.000 1.358 39 I HN 0.293 nan 8.210 nan 0.000 0.467 40 V N 2.125 121.904 119.914 -0.225 0.000 2.435 40 V HA 0.554 4.524 4.120 -0.250 0.000 0.290 40 V C -0.404 175.604 176.094 -0.143 0.000 1.030 40 V CA -0.547 61.668 62.300 -0.142 0.000 0.881 40 V CB 1.878 33.644 31.823 -0.097 0.000 0.983 40 V HN 0.541 nan 8.190 nan 0.000 0.445 52 I N 1.466 122.004 120.570 -0.052 0.000 2.394 52 I HA 0.119 4.139 4.170 -0.250 0.000 0.251 52 I C 2.185 178.244 176.117 -0.096 0.000 1.136 52 I CA 2.225 63.485 61.300 -0.067 0.000 1.425 52 I CB -0.050 37.917 38.000 -0.056 0.000 1.079 52 I HN 0.453 nan 8.210 nan 0.000 0.425 53 K N 1.292 121.643 120.400 -0.080 0.000 2.063 53 K HA -0.251 3.919 4.320 -0.250 0.000 0.208 53 K C 2.231 178.766 176.600 -0.109 0.000 1.048 53 K CA 2.061 58.292 56.287 -0.093 0.000 0.928 53 K CB -0.423 32.043 32.500 -0.056 0.000 0.713 53 K HN 0.397 nan 8.250 nan 0.000 0.442 54 K N 0.337 120.685 120.400 -0.087 0.000 2.062 54 K HA -0.142 4.028 4.320 -0.250 0.000 0.205 54 K C 2.109 178.648 176.600 -0.102 0.000 1.051 54 K CA 1.512 57.749 56.287 -0.082 0.000 0.941 54 K CB -0.140 32.326 32.500 -0.057 0.000 0.719 54 K HN 0.326 nan 8.250 nan 0.000 0.440 55 E N 0.693 120.834 120.200 -0.099 0.000 2.085 55 E HA -0.202 3.998 4.350 -0.250 0.000 0.194 55 E C 1.922 178.386 176.600 -0.225 0.000 0.994 55 E CA 1.491 57.830 56.400 -0.102 0.000 0.801 55 E CB -0.066 29.594 29.700 -0.067 0.000 0.743 55 E HN 0.380 nan 8.360 nan 0.000 0.453 56 I N 0.521 120.919 120.570 -0.287 0.000 2.252 56 I HA -0.294 3.726 4.170 -0.250 0.000 0.245 56 I C 2.831 178.662 176.117 -0.476 0.000 1.102 56 I CA 0.703 61.707 61.300 -0.494 0.000 1.385 56 I CB -0.402 37.305 38.000 -0.489 0.000 1.064 56 I HN 0.404 nan 8.210 nan 0.000 0.414 57 C N 1.468 120.605 119.300 -0.273 0.000 2.432 57 C HA -0.159 4.151 4.460 -0.250 0.000 0.277 57 C C 2.753 177.633 174.990 -0.183 0.000 1.249 57 C CA 0.870 59.780 59.018 -0.179 0.000 1.725 57 C CB -0.844 26.831 27.740 -0.108 0.000 2.028 57 C HN 0.404 nan 8.230 nan 0.000 0.477 58 I N 1.082 121.540 120.570 -0.186 0.000 2.315 58 I HA -0.166 3.854 4.170 -0.250 0.000 0.248 58 I C 2.343 178.283 176.117 -0.296 0.000 1.117 58 I CA 1.432 62.626 61.300 -0.176 0.000 1.404 58 I CB -0.749 37.186 38.000 -0.110 0.000 1.071 58 I HN 0.482 nan 8.210 nan 0.000 0.419 59 N N 1.210 119.649 118.700 -0.434 0.000 2.272 59 N HA -0.192 4.398 4.740 -0.250 0.000 0.185 59 N C 1.597 176.882 175.510 -0.376 0.000 1.014 59 N CA 1.225 53.939 53.050 -0.559 0.000 0.870 59 N CB -0.060 37.877 38.487 -0.917 0.000 0.975 59 N HN 0.451 nan 8.380 nan 0.000 0.433 60 K N 0.189 120.404 120.400 -0.310 0.000 2.365 60 K HA 0.071 4.241 4.320 -0.250 0.000 0.199 60 K C 1.719 178.339 176.600 0.033 0.000 1.045 60 K CA 0.553 56.840 56.287 0.001 0.000 0.962 60 K CB 0.075 32.596 32.500 0.036 0.000 0.759 60 K HN 0.210 nan 8.250 nan 0.000 0.469 61 M N 0.644 120.225 119.600 -0.032 0.000 2.558 61 M HA 0.048 4.378 4.480 -0.250 0.000 0.255 61 M C 0.172 176.513 176.300 0.069 0.000 1.113 61 M CA 0.564 55.870 55.300 0.011 0.000 1.097 61 M CB 0.177 32.763 32.600 -0.023 0.000 1.426 61 M HN -0.026 nan 8.290 nan 0.000 0.488 62 L N 1.415 122.658 121.223 0.033 0.000 2.265 62 L HA 0.293 4.483 4.340 -0.250 0.000 0.288 62 L C -0.220 176.715 176.870 0.108 0.000 1.058 62 L CA -0.390 54.514 54.840 0.107 0.000 0.809 62 L CB 0.279 42.278 42.059 -0.099 0.000 1.179 62 L HN 0.100 nan 8.230 nan 0.000 0.429 63 N N 2.796 121.567 118.700 0.118 0.000 2.732 63 N HA 0.268 4.858 4.740 -0.250 0.000 0.247 63 N C -1.390 173.955 175.510 -0.274 0.000 1.305 63 N CA -0.348 52.685 53.050 -0.029 0.000 0.762 63 N CB 0.558 39.072 38.487 0.044 0.000 1.361 63 N HN 0.604 nan 8.380 nan 0.000 0.545 64 H N 1.421 120.233 119.070 -0.431 0.000 3.079 64 H HA 0.159 4.564 4.556 -0.251 0.000 0.356 64 H C 0.195 175.383 175.328 -0.233 0.000 1.221 64 H CA -0.360 55.371 56.048 -0.527 0.000 1.185 64 H CB 1.765 30.875 29.762 -1.086 0.000 1.882 64 H HN 0.499 nan 8.280 nan 0.000 0.543 65 E N 2.435 122.280 120.200 -0.592 0.000 2.338 65 E HA -0.123 4.077 4.350 -0.250 0.000 0.197 65 E C -0.263 176.307 176.600 -0.050 0.000 1.007 65 E CA 1.026 57.267 56.400 -0.265 0.000 0.849 65 E CB -0.042 29.484 29.700 -0.289 0.000 0.774 65 E HN 0.506 nan 8.360 nan 0.000 0.506 66 N N 0.194 118.998 118.700 0.174 0.000 2.275 66 N HA 0.168 4.758 4.740 -0.250 0.000 0.236 66 N C -1.229 174.409 175.510 0.213 0.000 1.154 66 N CA -0.167 53.016 53.050 0.221 0.000 0.866 66 N CB 1.562 40.207 38.487 0.263 0.000 1.093 66 N HN -0.115 nan 8.380 nan 0.000 0.515 67 V N 1.083 121.114 119.914 0.196 0.000 2.588 67 V HA 0.278 4.248 4.120 -0.250 0.000 0.304 67 V C 0.287 176.467 176.094 0.142 0.000 1.042 67 V CA -1.040 61.384 62.300 0.206 0.000 0.877 67 V CB 2.189 34.152 31.823 0.233 0.000 0.996 67 V HN -0.160 nan 8.190 nan 0.000 0.425 68 V N 5.583 125.604 119.914 0.179 0.000 2.584 68 V HA 0.005 3.975 4.120 -0.250 0.000 0.303 68 V C 0.801 176.925 176.094 0.050 0.000 1.035 68 V CA 0.138 62.508 62.300 0.116 0.000 1.172 68 V CB 0.079 31.998 31.823 0.160 0.000 0.896 68 V HN 0.710 nan 8.190 nan 0.000 0.486 69 K N 4.491 124.854 120.400 -0.061 0.000 2.298 69 K HA 0.248 4.418 4.320 -0.250 0.000 0.280 69 K C -0.510 175.912 176.600 -0.297 0.000 1.032 69 K CA -0.168 55.999 56.287 -0.200 0.000 0.958 69 K CB 0.830 33.129 32.500 -0.337 0.000 0.978 69 K HN 0.543 nan 8.250 nan 0.000 0.472 70 F N 3.101 122.855 119.950 -0.326 0.000 2.411 70 F HA 0.178 4.573 4.527 -0.221 0.000 0.352 70 F C 0.097 175.778 175.800 -0.199 0.000 1.123 70 F CA -0.541 57.320 58.000 -0.232 0.000 1.044 70 F CB 0.482 39.428 39.000 -0.091 0.000 1.135 70 F HN 0.442 nan 8.300 nan 0.000 0.461 71 Y N 3.955 123.924 120.300 -0.553 0.000 2.389 71 Y HA 0.527 4.919 4.550 -0.263 0.000 0.292 71 Y C 1.429 176.886 175.900 -0.739 0.000 1.117 71 Y CA 0.156 57.978 58.100 -0.463 0.000 1.195 71 Y CB -0.243 38.076 38.460 -0.235 0.000 1.076 71 Y HN 0.696 nan 8.280 nan 0.000 0.548 72 G N -1.315 106.891 108.800 -0.989 0.000 2.320 72 G HA2 0.409 4.219 3.960 -0.250 0.000 0.297 72 G HA3 0.409 4.219 3.960 -0.250 0.000 0.297 72 G C -1.995 172.911 174.900 0.010 0.000 1.344 72 G CA -0.632 44.105 45.100 -0.605 0.000 0.851 72 G HN 0.401 nan 8.290 nan 0.000 0.567 73 H N -1.585 117.596 119.070 0.186 0.000 2.980 73 H HA 0.910 5.349 4.556 -0.196 0.000 0.367 73 H C -0.631 174.860 175.328 0.273 0.000 1.206 73 H CA -1.115 55.156 56.048 0.371 0.000 1.126 73 H CB 1.935 31.949 29.762 0.419 0.000 1.838 73 H HN 0.622 nan 8.280 nan 0.000 0.552 74 R N 1.236 121.899 120.500 0.271 0.000 2.626 74 R HA 0.347 4.537 4.340 -0.250 0.000 0.274 74 R C -1.132 175.354 176.300 0.311 0.000 1.031 74 R CA -1.101 55.084 56.100 0.141 0.000 0.898 74 R CB 2.997 33.368 30.300 0.118 0.000 1.222 74 R HN 0.728 nan 8.270 nan 0.000 0.455 75 R N 1.668 122.300 120.500 0.221 0.000 2.457 75 R HA 0.250 4.440 4.340 -0.250 0.000 0.284 75 R C -0.631 175.806 176.300 0.228 0.000 1.024 75 R CA -0.162 56.082 56.100 0.240 0.000 1.025 75 R CB 1.295 31.696 30.300 0.169 0.000 1.063 75 R HN 0.628 nan 8.270 nan 0.000 0.493 80 Q N 4.503 124.209 119.800 -0.156 0.000 2.230 80 Q HA 0.521 4.711 4.340 -0.250 0.000 0.253 80 Q C -1.486 174.368 176.000 -0.244 0.000 0.919 80 Q CA -0.402 55.375 55.803 -0.042 0.000 0.908 80 Q CB 2.334 31.084 28.738 0.020 0.000 1.245 80 Q HN 0.429 nan 8.270 nan 0.000 0.437 81 Y N 1.960 122.328 120.300 0.113 0.000 2.338 81 Y HA 0.291 4.696 4.550 -0.241 0.000 0.328 81 Y C -0.527 175.433 175.900 0.101 0.000 0.965 81 Y CA -0.781 57.330 58.100 0.018 0.000 1.208 81 Y CB 1.084 39.523 38.460 -0.035 0.000 1.132 81 Y HN 0.348 nan 8.280 nan 0.000 0.469 82 L N 4.564 125.872 121.223 0.140 0.000 2.264 82 L HA 0.372 4.562 4.340 -0.250 0.000 0.289 82 L C -0.826 176.093 176.870 0.083 0.000 1.044 82 L CA -0.397 54.605 54.840 0.270 0.000 0.807 82 L CB -0.055 42.154 42.059 0.251 0.000 1.192 82 L HN 0.410 nan 8.230 nan 0.000 0.425 83 F N 4.837 124.840 119.950 0.089 0.000 2.390 83 F HA 0.489 4.990 4.527 -0.044 0.000 0.361 83 F C 0.163 176.010 175.800 0.078 0.000 1.124 83 F CA -0.189 57.813 58.000 0.004 0.000 1.149 83 F CB 0.402 39.331 39.000 -0.117 0.000 1.160 83 F HN 0.210 nan 8.300 nan 0.000 0.501 84 L N 1.955 123.315 121.223 0.228 0.000 2.323 84 L HA 0.422 4.612 4.340 -0.250 0.000 0.265 84 L C 0.117 177.099 176.870 0.186 0.000 1.012 84 L CA -1.219 53.698 54.840 0.128 0.000 0.820 84 L CB 1.859 44.002 42.059 0.141 0.000 1.334 84 L HN 0.458 nan 8.230 nan 0.000 0.427 85 E N 1.082 121.277 120.200 -0.009 0.000 2.465 85 E HA -0.103 4.097 4.350 -0.250 0.000 0.260 85 E C -1.456 175.299 176.600 0.258 0.000 0.980 85 E CA -0.078 56.424 56.400 0.170 0.000 0.927 85 E CB 0.525 30.243 29.700 0.029 0.000 0.934 85 E HN 0.371 nan 8.360 nan 0.000 0.459 86 Y N 4.810 125.222 120.300 0.186 0.000 2.316 86 Y HA 0.266 4.666 4.550 -0.250 0.000 0.331 86 Y C -0.911 175.050 175.900 0.102 0.000 1.083 86 Y CA -1.289 56.888 58.100 0.127 0.000 1.206 86 Y CB 0.735 39.274 38.460 0.131 0.000 1.195 86 Y HN 0.476 nan 8.280 nan 0.000 0.497 87 C N 5.991 124.991 119.300 -0.501 0.000 2.294 87 C HA 0.212 4.522 4.460 -0.250 0.000 0.319 87 C C 1.340 175.905 174.990 -0.708 0.000 1.164 87 C CA -0.100 58.642 59.018 -0.459 0.000 1.497 87 C CB -0.699 26.939 27.740 -0.171 0.000 2.061 87 C HN 0.977 nan 8.230 nan 0.000 0.438 88 S N 1.364 116.611 115.700 -0.755 0.000 2.522 88 S HA -0.036 4.284 4.470 -0.250 0.000 0.227 88 S C 1.673 176.171 174.600 -0.170 0.000 0.986 88 S CA 1.103 58.993 58.200 -0.518 0.000 0.929 88 S CB -0.114 62.959 63.200 -0.212 0.000 0.769 88 S HN 0.888 nan 8.310 nan 0.000 0.529 89 G N 0.784 109.502 108.800 -0.137 0.000 2.650 89 G HA2 0.454 4.264 3.960 -0.250 0.000 0.214 89 G HA3 0.454 4.264 3.960 -0.250 0.000 0.214 89 G C 0.936 175.813 174.900 -0.038 0.000 1.136 89 G CA 0.128 45.199 45.100 -0.048 0.000 0.789 89 G HN 1.145 nan 8.290 nan 0.000 0.536 90 G N -0.082 108.678 108.800 -0.066 0.000 2.584 90 G HA2 -0.196 3.614 3.960 -0.250 0.000 0.229 90 G HA3 -0.196 3.614 3.960 -0.250 0.000 0.229 90 G C -0.402 174.473 174.900 -0.042 0.000 1.320 90 G CA -0.257 44.823 45.100 -0.034 0.000 0.891 90 G HN 0.480 nan 8.290 nan 0.000 0.573 91 E N -0.177 120.010 120.200 -0.021 0.000 2.266 91 E HA 0.445 4.645 4.350 -0.250 0.000 0.277 91 E C 1.342 177.926 176.600 -0.026 0.000 1.018 91 E CA -0.555 55.831 56.400 -0.023 0.000 0.840 91 E CB 1.807 31.505 29.700 -0.003 0.000 1.082 91 E HN 0.542 nan 8.360 nan 0.000 0.395 92 L N 3.553 124.714 121.223 -0.104 0.000 2.127 92 L HA -0.189 4.001 4.340 -0.250 0.000 0.211 92 L C 1.756 178.592 176.870 -0.055 0.000 1.089 92 L CA 1.589 56.306 54.840 -0.205 0.000 0.757 92 L CB -0.536 41.341 42.059 -0.304 0.000 0.899 92 L HN 0.711 nan 8.230 nan 0.000 0.434 93 F N 0.738 120.612 119.950 -0.127 0.000 2.111 93 F HA -0.315 4.063 4.527 -0.249 0.000 0.300 93 F C 1.965 177.728 175.800 -0.061 0.000 1.088 93 F CA 2.286 60.237 58.000 -0.080 0.000 1.243 93 F CB -0.404 38.556 39.000 -0.067 0.000 0.996 93 F HN 0.251 nan 8.300 nan 0.000 0.483 94 D N -0.421 120.131 120.400 0.254 0.000 2.355 94 D HA -0.022 4.468 4.640 -0.250 0.000 0.218 94 D C 1.867 178.185 176.300 0.030 0.000 1.004 94 D CA 0.380 54.479 54.000 0.165 0.000 0.880 94 D CB -0.131 40.765 40.800 0.161 0.000 0.911 94 D HN 0.297 nan 8.370 nan 0.000 0.528 95 R N 0.069 120.562 120.500 -0.012 0.000 2.317 95 R HA 0.239 4.429 4.340 -0.250 0.000 0.208 95 R C 0.568 176.853 176.300 -0.026 0.000 0.914 95 R CA -0.119 55.981 56.100 0.000 0.000 1.060 95 R CB 0.464 30.777 30.300 0.021 0.000 1.015 95 R HN 0.216 nan 8.270 nan 0.000 0.498 96 I N 1.855 122.364 120.570 -0.102 0.000 2.304 96 I HA 0.136 4.156 4.170 -0.250 0.000 0.291 96 I C 0.413 176.438 176.117 -0.153 0.000 1.018 96 I CA -0.476 60.744 61.300 -0.134 0.000 1.260 96 I CB 1.281 39.157 38.000 -0.206 0.000 1.390 96 I HN -0.086 nan 8.210 nan 0.000 0.475 97 E N 8.886 129.023 120.200 -0.105 0.000 2.229 97 E HA 0.305 4.505 4.350 -0.250 0.000 0.283 97 E C -2.351 174.178 176.600 -0.119 0.000 1.030 97 E CA -1.967 54.374 56.400 -0.097 0.000 0.836 97 E CB 1.056 30.718 29.700 -0.062 0.000 1.068 97 E HN 0.232 nan 8.360 nan 0.000 0.401 98 P HA -0.036 nan 4.420 nan 0.000 0.262 98 P C -0.372 176.862 177.300 -0.110 0.000 1.182 98 P CA 0.707 63.731 63.100 -0.125 0.000 0.761 98 P CB 0.397 32.036 31.700 -0.102 0.000 0.795 99 D N 1.868 122.191 120.400 -0.128 0.000 2.946 99 D HA -0.179 4.311 4.640 -0.250 0.000 0.202 99 D C 0.564 176.796 176.300 -0.112 0.000 1.068 99 D CA 1.295 55.222 54.000 -0.122 0.000 1.011 99 D CB -0.905 39.839 40.800 -0.094 0.000 1.105 99 D HN 0.193 nan 8.370 nan 0.000 0.425 100 I N -1.975 118.531 120.570 -0.106 0.000 3.570 100 I HA 0.406 4.426 4.170 -0.250 0.000 0.270 100 I C 2.251 178.311 176.117 -0.095 0.000 1.162 100 I CA 1.580 62.827 61.300 -0.088 0.000 1.413 100 I CB -0.502 37.459 38.000 -0.065 0.000 1.437 100 I HN 0.343 nan 8.210 nan 0.000 0.457 101 G N 2.869 111.609 108.800 -0.101 0.000 2.669 101 G HA2 -0.215 3.595 3.960 -0.250 0.000 0.250 101 G HA3 -0.215 3.595 3.960 -0.250 0.000 0.250 101 G C -0.052 174.820 174.900 -0.047 0.000 1.247 101 G CA 0.285 45.331 45.100 -0.090 0.000 0.958 101 G HN 0.436 nan 8.290 nan 0.000 0.559 102 M N -1.809 117.779 119.600 -0.019 0.000 2.773 102 M HA 0.685 5.015 4.480 -0.250 0.000 0.270 102 M C -3.232 173.077 176.300 0.016 0.000 1.238 102 M CA -1.711 53.599 55.300 0.016 0.000 0.832 102 M CB 1.368 34.011 32.600 0.072 0.000 1.672 102 M HN 0.360 nan 8.290 nan 0.000 0.480 103 P HA 0.099 nan 4.420 nan 0.000 0.265 103 P C -0.085 177.233 177.300 0.030 0.000 1.193 103 P CA 0.213 63.321 63.100 0.013 0.000 0.765 103 P CB 0.576 32.278 31.700 0.002 0.000 0.823 104 E N 4.271 124.499 120.200 0.048 0.000 2.130 104 E HA -0.198 4.002 4.350 -0.250 0.000 0.196 104 E C -0.814 175.853 176.600 0.111 0.000 0.998 104 E CA 1.559 58.029 56.400 0.116 0.000 0.806 104 E CB -0.968 28.826 29.700 0.156 0.000 0.738 104 E HN 0.424 nan 8.360 nan 0.000 0.459 105 P HA -0.110 nan 4.420 nan 0.000 0.217 105 P C 0.507 177.730 177.300 -0.129 0.000 1.150 105 P CA 1.300 64.363 63.100 -0.062 0.000 0.832 105 P CB 0.027 31.689 31.700 -0.063 0.000 0.787 106 D N -0.552 119.776 120.400 -0.120 0.000 2.117 106 D HA -0.101 4.389 4.640 -0.250 0.000 0.198 106 D C 2.036 178.197 176.300 -0.233 0.000 0.982 106 D CA 1.520 55.364 54.000 -0.259 0.000 0.828 106 D CB -0.882 39.829 40.800 -0.148 0.000 0.967 106 D HN 0.049 nan 8.370 nan 0.000 0.464 107 A N 0.620 123.459 122.820 0.031 0.000 1.898 107 A HA -0.219 3.951 4.320 -0.250 0.000 0.216 107 A C 2.117 179.820 177.584 0.198 0.000 1.181 107 A CA 1.557 53.714 52.037 0.199 0.000 0.620 107 A CB -0.631 18.480 19.000 0.186 0.000 0.819 107 A HN 0.215 nan 8.150 nan 0.000 0.442 108 Q N -0.514 119.325 119.800 0.064 0.000 2.084 108 Q HA -0.218 3.972 4.340 -0.250 0.000 0.202 108 Q C 2.367 178.054 176.000 -0.522 0.000 0.978 108 Q CA 1.722 57.334 55.803 -0.318 0.000 0.844 108 Q CB -0.157 28.142 28.738 -0.732 0.000 0.898 108 Q HN 0.699 nan 8.270 nan 0.000 0.426 109 R N -0.672 119.607 120.500 -0.369 0.000 2.081 109 R HA -0.150 4.040 4.340 -0.250 0.000 0.235 109 R C 2.024 178.263 176.300 -0.101 0.000 1.131 109 R CA 1.560 57.495 56.100 -0.275 0.000 0.960 109 R CB -0.253 29.849 30.300 -0.330 0.000 0.856 109 R HN 0.211 nan 8.270 nan 0.000 0.436 110 F N -0.077 119.885 119.950 0.021 0.000 2.171 110 F HA -0.131 4.246 4.527 -0.250 0.000 0.300 110 F C 2.061 177.932 175.800 0.118 0.000 1.090 110 F CA 0.878 58.919 58.000 0.068 0.000 1.293 110 F CB -0.888 38.158 39.000 0.076 0.000 1.013 110 F HN 0.032 nan 8.300 nan 0.000 0.486 111 F N 0.213 120.267 119.950 0.173 0.000 2.186 111 F HA -0.164 4.213 4.527 -0.249 0.000 0.299 111 F C 2.594 178.515 175.800 0.201 0.000 1.090 111 F CA 1.676 59.781 58.000 0.175 0.000 1.307 111 F CB -0.780 38.352 39.000 0.220 0.000 1.019 111 F HN 0.064 nan 8.300 nan 0.000 0.489 112 H N -0.821 118.305 119.070 0.095 0.000 2.352 112 H HA -0.195 4.211 4.556 -0.250 0.000 0.299 112 H C 2.160 177.500 175.328 0.019 0.000 1.097 112 H CA 1.599 57.625 56.048 -0.036 0.000 1.311 112 H CB -0.109 29.559 29.762 -0.157 0.000 1.377 112 H HN 0.394 nan 8.280 nan 0.000 0.504 113 Q N 0.017 119.926 119.800 0.182 0.000 2.172 113 Q HA -0.095 4.095 4.340 -0.250 0.000 0.200 113 Q C 2.284 178.339 176.000 0.092 0.000 0.964 113 Q CA 0.660 56.551 55.803 0.147 0.000 0.855 113 Q CB 0.054 28.895 28.738 0.172 0.000 0.918 113 Q HN 0.305 nan 8.270 nan 0.000 0.444 114 L N 0.266 121.514 121.223 0.041 0.000 2.017 114 L HA -0.173 4.018 4.340 -0.250 0.000 0.208 114 L C 2.061 178.859 176.870 -0.118 0.000 1.073 114 L CA 1.691 56.502 54.840 -0.048 0.000 0.745 114 L CB -0.331 41.681 42.059 -0.078 0.000 0.894 114 L HN 0.204 nan 8.230 nan 0.000 0.432 115 M N -0.469 119.021 119.600 -0.184 0.000 2.117 115 M HA -0.142 4.188 4.480 -0.250 0.000 0.262 115 M C 2.429 178.704 176.300 -0.043 0.000 1.065 115 M CA 1.773 56.985 55.300 -0.147 0.000 1.114 115 M CB -1.677 30.875 32.600 -0.081 0.000 1.361 115 M HN 0.471 nan 8.290 nan 0.000 0.408 116 A N 0.202 123.044 122.820 0.036 0.000 1.902 116 A HA -0.042 4.128 4.320 -0.250 0.000 0.217 116 A C 2.441 179.997 177.584 -0.046 0.000 1.181 116 A CA 2.075 54.156 52.037 0.074 0.000 0.623 116 A CB -1.448 17.663 19.000 0.184 0.000 0.818 116 A HN 0.513 nan 8.150 nan 0.000 0.443 117 G N -0.781 108.004 108.800 -0.025 0.000 2.402 117 G HA2 -0.078 3.732 3.960 -0.250 0.000 0.216 117 G HA3 -0.078 3.732 3.960 -0.250 0.000 0.216 117 G C 1.492 176.345 174.900 -0.079 0.000 1.162 117 G CA 1.228 46.279 45.100 -0.083 0.000 0.777 117 G HN 0.326 nan 8.290 nan 0.000 0.539 118 V N 0.464 120.303 119.914 -0.125 0.000 2.453 118 V HA -0.131 3.839 4.120 -0.250 0.000 0.247 118 V C 3.006 178.891 176.094 -0.348 0.000 1.048 118 V CA 1.194 63.335 62.300 -0.265 0.000 1.049 118 V CB -0.200 31.436 31.823 -0.311 0.000 0.672 118 V HN 0.230 nan 8.190 nan 0.000 0.457 119 V N -0.469 119.337 119.914 -0.181 0.000 2.332 119 V HA -0.334 3.636 4.120 -0.250 0.000 0.248 119 V C 2.233 178.308 176.094 -0.032 0.000 1.055 119 V CA 2.701 64.958 62.300 -0.071 0.000 1.038 119 V CB -0.797 31.024 31.823 -0.005 0.000 0.651 119 V HN 0.699 nan 8.190 nan 0.000 0.450 120 Y N 0.468 120.650 120.300 -0.198 0.000 2.114 120 Y HA -0.221 4.178 4.550 -0.251 0.000 0.284 120 Y C 2.213 178.087 175.900 -0.043 0.000 1.143 120 Y CA 1.734 59.718 58.100 -0.193 0.000 1.135 120 Y CB -0.378 37.746 38.460 -0.560 0.000 0.980 120 Y HN 0.147 nan 8.280 nan 0.000 0.499 121 L N -0.573 120.571 121.223 -0.133 0.000 2.012 121 L HA -0.310 3.880 4.340 -0.250 0.000 0.210 121 L C 2.503 179.447 176.870 0.123 0.000 1.073 121 L CA 2.061 56.878 54.840 -0.039 0.000 0.748 121 L CB -0.968 41.212 42.059 0.201 0.000 0.891 121 L HN 0.383 nan 8.230 nan 0.000 0.431 122 H N -0.942 118.197 119.070 0.116 0.000 2.421 122 H HA -0.115 4.291 4.556 -0.250 0.000 0.298 122 H C 2.276 177.686 175.328 0.137 0.000 1.087 122 H CA 0.463 56.691 56.048 0.300 0.000 1.330 122 H CB -0.087 29.815 29.762 0.232 0.000 1.388 122 H HN 0.435 nan 8.280 nan 0.000 0.526 123 G N 1.434 110.288 108.800 0.090 0.000 2.432 123 G HA2 -0.187 3.623 3.960 -0.250 0.000 0.219 123 G HA3 -0.187 3.623 3.960 -0.250 0.000 0.219 123 G C 1.515 176.340 174.900 -0.126 0.000 1.135 123 G CA 0.925 46.010 45.100 -0.024 0.000 0.767 123 G HN 0.552 nan 8.290 nan 0.000 0.550 124 I N -2.920 117.515 120.570 -0.226 0.000 3.861 124 I HA 0.516 4.536 4.170 -0.250 0.000 0.329 124 I C 1.322 177.325 176.117 -0.189 0.000 1.321 124 I CA 0.250 61.416 61.300 -0.223 0.000 1.126 124 I CB 0.037 37.855 38.000 -0.303 0.000 1.018 124 I HN 0.149 nan 8.210 nan 0.000 0.407 125 G N 2.205 110.867 108.800 -0.230 0.000 2.136 125 G HA2 -0.224 3.586 3.960 -0.250 0.000 0.242 125 G HA3 -0.224 3.586 3.960 -0.250 0.000 0.242 125 G C -0.084 174.619 174.900 -0.328 0.000 0.989 125 G CA 0.115 44.866 45.100 -0.582 0.000 0.682 125 G HN 0.493 nan 8.290 nan 0.000 0.522 126 I N 0.787 121.442 120.570 0.143 0.000 2.404 126 I HA 0.541 4.561 4.170 -0.250 0.000 0.293 126 I C 0.381 176.863 176.117 0.608 0.000 0.992 126 I CA -0.642 60.857 61.300 0.332 0.000 1.149 126 I CB 2.151 40.275 38.000 0.207 0.000 1.315 126 I HN 0.107 nan 8.210 nan 0.000 0.446 127 T N 3.571 118.441 114.554 0.526 0.000 2.823 127 T HA 0.220 4.420 4.350 -0.250 0.000 0.279 127 T C 0.778 175.658 174.700 0.299 0.000 0.998 127 T CA -0.323 62.002 62.100 0.374 0.000 0.994 127 T CB 0.951 69.901 68.868 0.137 0.000 0.960 127 T HN 0.634 nan 8.240 nan 0.000 0.448 128 H N 4.566 123.738 119.070 0.171 0.000 2.372 128 H HA 0.117 4.523 4.556 -0.251 0.000 0.301 128 H C 1.192 176.512 175.328 -0.012 0.000 1.065 128 H CA 1.773 57.828 56.048 0.012 0.000 1.364 128 H CB 0.197 29.884 29.762 -0.126 0.000 1.406 128 H HN 0.823 nan 8.280 nan 0.000 0.521 129 R N -0.481 120.136 120.500 0.194 0.000 3.840 129 R HA -0.170 4.021 4.340 -0.250 0.000 0.464 129 R C -0.586 175.791 176.300 0.127 0.000 0.986 129 R CA 1.159 57.332 56.100 0.121 0.000 1.305 129 R CB -1.694 28.639 30.300 0.054 0.000 1.950 129 R HN 0.354 nan 8.270 nan 0.000 0.526 130 D N 0.344 120.919 120.400 0.291 0.000 3.216 130 D HA 0.270 4.760 4.640 -0.250 0.000 0.348 130 D C -0.378 175.989 176.300 0.111 0.000 1.407 130 D CA -0.257 53.846 54.000 0.172 0.000 0.744 130 D CB 0.257 41.096 40.800 0.066 0.000 1.264 130 D HN 0.154 nan 8.370 nan 0.000 0.543 131 I N 2.207 122.771 120.570 -0.009 0.000 2.517 131 I HA 0.138 4.159 4.170 -0.250 0.000 0.285 131 I C 0.518 176.459 176.117 -0.295 0.000 1.106 131 I CA 0.546 61.703 61.300 -0.239 0.000 1.402 131 I CB 0.243 38.148 38.000 -0.158 0.000 1.399 131 I HN 0.097 nan 8.210 nan 0.000 0.535 132 K N 5.262 125.430 120.400 -0.387 0.000 2.642 132 K HA 0.396 4.566 4.320 -0.250 0.000 0.290 132 K C -2.905 173.514 176.600 -0.302 0.000 1.006 132 K CA -1.391 54.523 56.287 -0.622 0.000 0.869 132 K CB 1.144 32.979 32.500 -1.108 0.000 1.499 132 K HN -0.085 nan 8.250 nan 0.000 0.403 133 P HA -0.139 nan 4.420 nan 0.000 0.219 133 P C 0.204 177.512 177.300 0.013 0.000 1.146 133 P CA 1.262 64.341 63.100 -0.036 0.000 0.808 133 P CB 0.140 31.867 31.700 0.044 0.000 0.779 134 E N -1.041 119.164 120.200 0.009 0.000 2.268 134 E HA -0.084 4.116 4.350 -0.250 0.000 0.195 134 E C 1.128 177.672 176.600 -0.094 0.000 0.995 134 E CA 0.731 57.094 56.400 -0.061 0.000 0.836 134 E CB -0.553 29.070 29.700 -0.129 0.000 0.763 134 E HN 0.234 nan 8.360 nan 0.000 0.491 135 N N -0.080 118.550 118.700 -0.117 0.000 2.235 135 N HA 0.131 4.721 4.740 -0.250 0.000 0.209 135 N C -0.743 174.684 175.510 -0.139 0.000 1.122 135 N CA 0.167 53.147 53.050 -0.117 0.000 0.845 135 N CB 0.667 39.077 38.487 -0.128 0.000 1.004 135 N HN 0.104 nan 8.380 nan 0.000 0.499 136 L N 1.569 122.716 121.223 -0.127 0.000 2.318 136 L HA 0.467 4.658 4.340 -0.250 0.000 0.277 136 L C -0.268 176.536 176.870 -0.110 0.000 1.008 136 L CA -0.375 54.390 54.840 -0.125 0.000 0.846 136 L CB 1.335 43.306 42.059 -0.147 0.000 1.220 136 L HN -0.238 nan 8.230 nan 0.000 0.423 137 L N 3.831 125.008 121.223 -0.076 0.000 2.358 137 L HA 0.640 4.830 4.340 -0.250 0.000 0.268 137 L C -0.438 176.391 176.870 -0.068 0.000 1.032 137 L CA -0.827 53.972 54.840 -0.068 0.000 0.805 137 L CB 1.709 43.744 42.059 -0.041 0.000 1.253 137 L HN 0.431 nan 8.230 nan 0.000 0.452 138 L N 0.647 121.829 121.223 -0.068 0.000 2.386 138 L HA 0.391 4.581 4.340 -0.250 0.000 0.271 138 L C -0.668 176.172 176.870 -0.050 0.000 0.993 138 L CA -0.929 53.891 54.840 -0.034 0.000 0.819 138 L CB 1.942 43.988 42.059 -0.021 0.000 1.294 138 L HN 0.622 nan 8.230 nan 0.000 0.414 139 D N 1.412 121.799 120.400 -0.021 0.000 2.478 139 D HA 0.005 4.495 4.640 -0.250 0.000 0.274 139 D C 0.929 177.213 176.300 -0.027 0.000 1.234 139 D CA -0.379 53.592 54.000 -0.049 0.000 1.069 139 D CB 0.450 41.242 40.800 -0.013 0.000 1.113 139 D HN 0.609 nan 8.370 nan 0.000 0.571 140 E N -0.008 120.179 120.200 -0.021 0.000 2.268 140 E HA -0.210 3.990 4.350 -0.250 0.000 0.195 140 E C 1.222 177.835 176.600 0.022 0.000 0.995 140 E CA 0.831 57.232 56.400 0.003 0.000 0.836 140 E CB -0.311 29.401 29.700 0.019 0.000 0.763 140 E HN 0.480 nan 8.360 nan 0.000 0.491 141 R N 0.567 121.084 120.500 0.027 0.000 2.388 141 R HA 0.046 4.236 4.340 -0.250 0.000 0.247 141 R C -0.372 175.961 176.300 0.055 0.000 0.931 141 R CA 0.325 56.445 56.100 0.034 0.000 1.082 141 R CB 0.217 30.532 30.300 0.026 0.000 1.135 141 R HN -0.027 nan 8.270 nan 0.000 0.525 142 D N 0.411 120.858 120.400 0.078 0.000 2.981 142 D HA -0.161 4.329 4.640 -0.250 0.000 0.223 142 D C -0.975 175.453 176.300 0.213 0.000 1.151 142 D CA 0.984 55.080 54.000 0.160 0.000 0.827 142 D CB -1.598 39.313 40.800 0.186 0.000 1.101 142 D HN 0.368 nan 8.370 nan 0.000 0.426 143 N N 0.298 119.074 118.700 0.125 0.000 2.497 143 N HA 0.333 4.923 4.740 -0.250 0.000 0.271 143 N C 0.329 175.915 175.510 0.126 0.000 1.142 143 N CA -0.385 52.741 53.050 0.126 0.000 0.965 143 N CB 1.153 39.680 38.487 0.067 0.000 1.077 143 N HN 0.232 nan 8.380 nan 0.000 0.462 144 L N 2.227 123.547 121.223 0.161 0.000 2.349 144 L HA 0.321 4.511 4.340 -0.250 0.000 0.275 144 L C -0.655 176.255 176.870 0.066 0.000 1.115 144 L CA -0.210 54.687 54.840 0.094 0.000 0.820 144 L CB 0.326 42.461 42.059 0.126 0.000 1.135 144 L HN 0.408 nan 8.230 nan 0.000 0.445 145 K N 6.972 127.390 120.400 0.031 0.000 2.507 145 K HA 0.420 4.590 4.320 -0.250 0.000 0.252 145 K C -0.925 175.697 176.600 0.035 0.000 0.943 145 K CA -0.542 55.777 56.287 0.053 0.000 0.808 145 K CB 2.167 34.696 32.500 0.049 0.000 1.142 145 K HN 0.598 nan 8.250 nan 0.000 0.426 146 I N 1.652 122.260 120.570 0.063 0.000 2.556 146 I HA -0.000 4.020 4.170 -0.250 0.000 0.284 146 I C 0.745 176.915 176.117 0.088 0.000 1.114 146 I CA 0.362 61.663 61.300 0.000 0.000 1.418 146 I CB 0.855 38.859 38.000 0.006 0.000 1.394 146 I HN 0.457 nan 8.210 nan 0.000 0.552 147 S N 4.897 120.583 115.700 -0.025 0.000 2.542 147 S HA 0.407 4.727 4.470 -0.250 0.000 0.293 147 S C -0.854 173.758 174.600 0.019 0.000 1.089 147 S CA -0.415 57.824 58.200 0.065 0.000 0.961 147 S CB 1.073 64.294 63.200 0.036 0.000 1.062 147 S HN 0.769 nan 8.310 nan 0.000 0.483 148 D N 1.657 122.103 120.400 0.076 0.000 4.669 148 D HA -0.162 4.328 4.640 -0.250 0.000 0.240 148 D C -0.988 175.158 176.300 -0.257 0.000 1.111 148 D CA 0.398 54.401 54.000 0.006 0.000 1.179 148 D CB -1.216 39.573 40.800 -0.017 0.000 0.750 148 D HN 0.469 nan 8.370 nan 0.000 0.360 149 F N 1.215 121.119 119.950 -0.076 0.000 2.730 149 F HA 0.377 4.755 4.527 -0.249 0.000 0.295 149 F C 2.157 177.859 175.800 -0.164 0.000 1.143 149 F CA 0.181 58.081 58.000 -0.167 0.000 1.367 149 F CB 0.742 39.691 39.000 -0.085 0.000 0.970 149 F HN 0.386 nan 8.300 nan 0.000 0.514 150 G N -0.253 108.506 108.800 -0.069 0.000 2.509 150 G HA2 -0.105 3.705 3.960 -0.250 0.000 0.218 150 G HA3 -0.105 3.705 3.960 -0.250 0.000 0.218 150 G C 1.377 176.228 174.900 -0.082 0.000 1.124 150 G CA 0.526 45.591 45.100 -0.060 0.000 0.776 150 G HN 0.423 nan 8.290 nan 0.000 0.547 151 L N 0.105 121.238 121.223 -0.150 0.000 2.766 151 L HA 0.399 4.589 4.340 -0.250 0.000 0.242 151 L C 1.561 178.372 176.870 -0.098 0.000 1.136 151 L CA -0.450 54.319 54.840 -0.118 0.000 0.933 151 L CB 0.315 42.297 42.059 -0.128 0.000 1.241 151 L HN 0.182 nan 8.230 nan 0.000 0.522 152 A N 0.034 122.793 122.820 -0.102 0.000 2.425 152 A HA 0.452 4.622 4.320 -0.250 0.000 0.242 152 A C 0.199 177.824 177.584 0.068 0.000 1.077 152 A CA 0.580 52.629 52.037 0.020 0.000 0.781 152 A CB 0.609 19.746 19.000 0.227 0.000 1.020 152 A HN 0.123 nan 8.150 nan 0.000 0.494 153 T N -0.310 114.313 114.554 0.116 0.000 2.769 153 T HA 0.433 4.633 4.350 -0.250 0.000 0.306 153 T C -1.122 173.666 174.700 0.147 0.000 1.400 153 T CA -0.412 61.745 62.100 0.095 0.000 1.007 153 T CB 1.011 69.917 68.868 0.064 0.000 1.392 153 T HN 0.695 nan 8.240 nan 0.000 0.500 154 V N 4.318 124.284 119.914 0.086 0.000 2.488 154 V HA 0.328 4.298 4.120 -0.250 0.000 0.277 154 V C 0.682 176.846 176.094 0.117 0.000 1.046 154 V CA 0.231 62.572 62.300 0.068 0.000 0.986 154 V CB 0.430 32.251 31.823 -0.004 0.000 0.989 154 V HN 0.837 nan 8.190 nan 0.000 0.475 155 F N 3.134 123.105 119.950 0.035 0.000 2.728 155 F HA 0.541 4.918 4.527 -0.251 0.000 0.314 155 F C 0.567 176.387 175.800 0.033 0.000 1.094 155 F CA -0.460 57.551 58.000 0.019 0.000 1.217 155 F CB 0.302 39.307 39.000 0.008 0.000 1.056 155 F HN 0.324 nan 8.300 nan 0.000 0.577 156 R N 0.689 120.792 120.500 -0.661 0.000 2.564 156 R HA 0.422 4.612 4.340 -0.250 0.000 0.284 156 R C -2.504 173.701 176.300 -0.158 0.000 1.031 156 R CA -0.633 55.218 56.100 -0.415 0.000 0.904 156 R CB 2.034 31.959 30.300 -0.626 0.000 1.199 156 R HN 0.252 nan 8.270 nan 0.000 0.443 157 Y N 3.072 123.264 120.300 -0.181 0.000 2.479 157 Y HA 0.198 4.597 4.550 -0.252 0.000 0.338 157 Y C -0.348 175.500 175.900 -0.087 0.000 1.055 157 Y CA -0.504 57.520 58.100 -0.126 0.000 1.023 157 Y CB 1.763 40.165 38.460 -0.096 0.000 1.287 157 Y HN 0.942 nan 8.280 nan 0.000 0.447 158 N N 4.093 122.529 118.700 -0.439 0.000 2.710 158 N HA -0.345 4.245 4.740 -0.250 0.000 0.249 158 N C -0.101 175.338 175.510 -0.117 0.000 1.059 158 N CA 0.970 53.872 53.050 -0.246 0.000 0.720 158 N CB -0.762 37.662 38.487 -0.104 0.000 0.983 158 N HN 0.758 nan 8.380 nan 0.000 0.544 159 N N -1.053 117.570 118.700 -0.127 0.000 2.753 159 N HA -0.203 4.387 4.740 -0.250 0.000 0.251 159 N C -1.240 174.247 175.510 -0.038 0.000 1.097 159 N CA 1.141 54.143 53.050 -0.079 0.000 0.786 159 N CB -0.143 38.307 38.487 -0.062 0.000 1.137 159 N HN 0.325 nan 8.380 nan 0.000 0.566 160 R N 1.176 121.663 120.500 -0.022 0.000 2.387 160 R HA 0.263 4.453 4.340 -0.250 0.000 0.314 160 R C -0.359 175.950 176.300 0.016 0.000 0.958 160 R CA -0.496 55.610 56.100 0.009 0.000 0.846 160 R CB 1.224 31.539 30.300 0.025 0.000 1.147 160 R HN 0.373 nan 8.270 nan 0.000 0.447 161 E N 2.906 123.133 120.200 0.045 0.000 2.338 161 E HA 0.126 4.326 4.350 -0.250 0.000 0.272 161 E C -0.691 175.957 176.600 0.080 0.000 1.029 161 E CA -0.334 56.122 56.400 0.093 0.000 0.872 161 E CB 0.736 30.547 29.700 0.185 0.000 1.015 161 E HN 0.273 nan 8.360 nan 0.000 0.417 162 R N 3.526 124.078 120.500 0.087 0.000 2.393 162 R HA 0.370 4.560 4.340 -0.250 0.000 0.310 162 R C -0.570 175.745 176.300 0.026 0.000 0.968 162 R CA -0.603 55.519 56.100 0.037 0.000 0.867 162 R CB 1.132 31.441 30.300 0.015 0.000 1.124 162 R HN 0.463 nan 8.270 nan 0.000 0.450 163 L N 3.931 125.110 121.223 -0.072 0.000 2.426 163 L HA 0.248 4.438 4.340 -0.250 0.000 0.271 163 L C 0.082 176.807 176.870 -0.243 0.000 1.169 163 L CA -0.252 54.475 54.840 -0.189 0.000 0.836 163 L CB 0.290 42.187 42.059 -0.270 0.000 1.112 163 L HN 0.358 nan 8.230 nan 0.000 0.465 164 L N 2.837 123.828 121.223 -0.387 0.000 2.399 164 L HA 0.322 4.512 4.340 -0.250 0.000 0.265 164 L C 0.901 177.227 176.870 -0.906 0.000 1.089 164 L CA -0.318 54.222 54.840 -0.499 0.000 0.802 164 L CB 0.828 42.679 42.059 -0.346 0.000 1.180 164 L HN 0.808 nan 8.230 nan 0.000 0.454 165 N N 0.119 118.480 118.700 -0.564 0.000 2.104 165 N HA -0.017 4.573 4.740 -0.250 0.000 0.227 165 N C 0.179 175.634 175.510 -0.092 0.000 1.321 165 N CA -0.413 52.373 53.050 -0.439 0.000 0.877 165 N CB 0.834 39.177 38.487 -0.241 0.000 1.117 165 N HN 0.469 nan 8.380 nan 0.000 0.486 166 K N 1.885 122.272 120.400 -0.022 0.000 2.379 166 K HA 0.163 4.333 4.320 -0.250 0.000 0.284 166 K C -0.249 176.466 176.600 0.192 0.000 1.044 166 K CA -0.152 56.177 56.287 0.070 0.000 0.974 166 K CB 0.721 33.243 32.500 0.038 0.000 0.962 166 K HN 0.077 nan 8.250 nan 0.000 0.474 167 M N 5.686 125.368 119.600 0.136 0.000 2.143 167 M HA 0.146 4.476 4.480 -0.250 0.000 0.348 167 M C -0.315 176.020 176.300 0.057 0.000 1.375 167 M CA -0.490 54.872 55.300 0.103 0.000 1.124 167 M CB -0.003 32.629 32.600 0.053 0.000 1.669 167 M HN 0.798 nan 8.290 nan 0.000 0.469 168 C N 0.921 120.250 119.300 0.049 0.000 3.320 168 C HA 1.028 5.338 4.460 -0.250 0.000 0.335 168 C C 0.207 175.211 174.990 0.023 0.000 1.430 168 C CA 0.070 59.106 59.018 0.029 0.000 1.271 168 C CB 1.064 28.822 27.740 0.031 0.000 1.609 168 C HN 1.151 nan 8.230 nan 0.000 0.457 169 G N 0.383 109.198 108.800 0.023 0.000 2.337 169 G HA2 0.415 4.225 3.960 -0.250 0.000 0.197 169 G HA3 0.415 4.225 3.960 -0.250 0.000 0.197 169 G C -0.784 174.147 174.900 0.051 0.000 1.238 169 G CA 0.029 45.153 45.100 0.040 0.000 1.119 169 G HN 1.709 nan 8.290 nan 0.000 0.514 170 T N 1.161 115.775 114.554 0.100 0.000 2.937 170 T HA 0.527 4.727 4.350 -0.250 0.000 0.297 170 T C 1.603 176.425 174.700 0.205 0.000 0.991 170 T CA -0.274 61.912 62.100 0.145 0.000 0.990 170 T CB 1.672 70.637 68.868 0.161 0.000 0.991 170 T HN 0.619 nan 8.240 nan 0.000 0.440 171 L N 3.248 124.550 121.223 0.132 0.000 2.021 171 L HA -0.094 4.096 4.340 -0.250 0.000 0.215 171 L C -0.625 176.319 176.870 0.123 0.000 1.074 171 L CA 1.810 56.706 54.840 0.093 0.000 0.760 171 L CB -0.986 41.107 42.059 0.057 0.000 0.889 171 L HN 0.470 nan 8.230 nan 0.000 0.433 172 P HA -0.159 nan 4.420 nan 0.000 0.225 172 P C 0.658 177.894 177.300 -0.107 0.000 1.148 172 P CA 1.422 64.506 63.100 -0.027 0.000 0.779 172 P CB -0.015 31.552 31.700 -0.221 0.000 0.780 173 Y N -2.347 118.048 120.300 0.158 0.000 2.458 173 Y HA 0.167 4.568 4.550 -0.248 0.000 0.254 173 Y C 1.248 177.327 175.900 0.299 0.000 1.120 173 Y CA -0.263 57.963 58.100 0.211 0.000 1.282 173 Y CB 0.028 38.560 38.460 0.121 0.000 1.109 173 Y HN -0.257 nan 8.280 nan 0.000 0.526 174 V N 1.184 121.259 119.914 0.269 0.000 2.732 174 V HA 0.613 4.583 4.120 -0.250 0.000 0.297 174 V C 0.296 176.212 176.094 -0.296 0.000 1.060 174 V CA -0.900 61.424 62.300 0.039 0.000 1.038 174 V CB 0.799 32.595 31.823 -0.045 0.000 1.003 174 V HN 0.202 nan 8.190 nan 0.000 0.481 175 A N 8.002 130.463 122.820 -0.599 0.000 2.351 175 A HA 0.549 4.719 4.320 -0.250 0.000 0.257 175 A C -1.277 175.737 177.584 -0.949 0.000 1.087 175 A CA -0.983 50.278 52.037 -1.293 0.000 0.798 175 A CB 0.220 18.744 19.000 -0.792 0.000 1.033 175 A HN 0.769 nan 8.150 nan 0.000 0.488 176 P HA -0.199 nan 4.420 nan 0.000 0.218 176 P C 1.006 178.041 177.300 -0.441 0.000 1.149 176 P CA 1.514 64.214 63.100 -0.667 0.000 0.817 176 P CB 0.065 31.407 31.700 -0.595 0.000 0.785 177 E N 0.263 120.207 120.200 -0.428 0.000 2.204 177 E HA -0.140 4.060 4.350 -0.250 0.000 0.194 177 E C 1.955 178.313 176.600 -0.403 0.000 0.989 177 E CA 0.802 57.025 56.400 -0.295 0.000 0.824 177 E CB -1.219 28.366 29.700 -0.192 0.000 0.756 177 E HN 0.208 nan 8.360 nan 0.000 0.477 178 L N 0.703 121.528 121.223 -0.664 0.000 2.201 178 L HA -0.069 4.121 4.340 -0.250 0.000 0.212 178 L C 2.487 179.168 176.870 -0.315 0.000 1.105 178 L CA 1.079 55.456 54.840 -0.771 0.000 0.775 178 L CB -0.209 41.407 42.059 -0.738 0.000 0.913 178 L HN 0.125 nan 8.230 nan 0.000 0.440 179 L N -0.861 120.198 121.223 -0.273 0.000 2.446 179 L HA -0.057 4.133 4.340 -0.250 0.000 0.219 179 L C 1.946 178.751 176.870 -0.108 0.000 1.116 179 L CA 0.645 55.384 54.840 -0.169 0.000 0.844 179 L CB -0.228 41.715 42.059 -0.192 0.000 0.970 179 L HN 0.368 nan 8.230 nan 0.000 0.457 180 K N -0.940 119.396 120.400 -0.106 0.000 2.450 180 K HA 0.230 4.400 4.320 -0.250 0.000 0.206 180 K C 0.412 177.006 176.600 -0.010 0.000 1.148 180 K CA -0.351 55.903 56.287 -0.055 0.000 1.014 180 K CB 0.676 33.139 32.500 -0.063 0.000 0.966 180 K HN 0.026 nan 8.250 nan 0.000 0.566 181 R N 1.118 121.632 120.500 0.024 0.000 2.740 181 R HA 0.340 4.530 4.340 -0.250 0.000 0.282 181 R C 0.163 176.552 176.300 0.147 0.000 0.969 181 R CA -0.759 55.391 56.100 0.083 0.000 0.918 181 R CB 1.867 32.234 30.300 0.113 0.000 1.175 181 R HN -0.011 nan 8.270 nan 0.000 0.464 182 R N 0.936 121.482 120.500 0.078 0.000 2.075 182 R HA -0.047 4.143 4.340 -0.250 0.000 0.232 182 R C -0.106 176.181 176.300 -0.023 0.000 1.126 182 R CA 1.479 57.603 56.100 0.040 0.000 0.963 182 R CB 0.452 30.748 30.300 -0.008 0.000 0.858 182 R HN 0.600 nan 8.270 nan 0.000 0.435 183 E N -1.051 119.107 120.200 -0.070 0.000 2.299 183 E HA 0.366 4.566 4.350 -0.250 0.000 0.265 183 E C -1.354 175.137 176.600 -0.182 0.000 0.911 183 E CA -0.822 55.388 56.400 -0.317 0.000 0.789 183 E CB 1.958 31.501 29.700 -0.262 0.000 1.246 183 E HN 0.057 nan 8.360 nan 0.000 0.427 184 F N -2.225 117.651 119.950 -0.124 0.000 2.703 184 F HA 0.361 4.737 4.527 -0.251 0.000 0.308 184 F C -0.562 175.146 175.800 -0.153 0.000 1.126 184 F CA -1.263 56.660 58.000 -0.127 0.000 0.959 184 F CB 0.624 39.582 39.000 -0.070 0.000 1.297 184 F HN 0.295 nan 8.300 nan 0.000 0.441 185 H N 1.317 120.481 119.070 0.157 0.000 2.764 185 H HA 0.389 4.795 4.556 -0.250 0.000 0.341 185 H C 0.756 176.114 175.328 0.050 0.000 1.072 185 H CA 0.702 56.785 56.048 0.059 0.000 1.444 185 H CB 1.901 31.681 29.762 0.030 0.000 1.458 185 H HN 0.955 nan 8.280 nan 0.000 0.572 186 A N 3.762 126.584 122.820 0.002 0.000 1.898 186 A HA -0.138 4.032 4.320 -0.250 0.000 0.216 186 A C 2.140 179.530 177.584 -0.322 0.000 1.181 186 A CA 1.296 53.224 52.037 -0.182 0.000 0.620 186 A CB -0.190 18.532 19.000 -0.464 0.000 0.819 186 A HN 0.798 nan 8.150 nan 0.000 0.442 187 E N -0.451 119.441 120.200 -0.512 0.000 2.072 187 E HA -0.126 4.074 4.350 -0.250 0.000 0.191 187 E C -0.655 175.901 176.600 -0.074 0.000 0.985 187 E CA 1.321 57.409 56.400 -0.521 0.000 0.801 187 E CB -0.827 28.559 29.700 -0.523 0.000 0.750 187 E HN 0.469 nan 8.360 nan 0.000 0.452 188 P HA -0.123 nan 4.420 nan 0.000 0.220 188 P C 1.316 178.710 177.300 0.157 0.000 1.148 188 P CA 0.868 64.034 63.100 0.110 0.000 0.803 188 P CB 0.108 31.875 31.700 0.111 0.000 0.782 189 V N 0.307 120.277 119.914 0.095 0.000 2.358 189 V HA -0.219 3.751 4.120 -0.250 0.000 0.246 189 V C 1.982 178.186 176.094 0.185 0.000 1.047 189 V CA 2.079 64.432 62.300 0.088 0.000 1.035 189 V CB -1.145 30.682 31.823 0.007 0.000 0.658 189 V HN 0.100 nan 8.190 nan 0.000 0.452 190 D N -0.018 120.488 120.400 0.176 0.000 2.144 190 D HA -0.107 4.383 4.640 -0.250 0.000 0.200 190 D C 2.179 178.615 176.300 0.227 0.000 0.978 190 D CA 1.037 55.167 54.000 0.217 0.000 0.833 190 D CB -0.164 40.819 40.800 0.305 0.000 0.961 190 D HN 0.299 nan 8.370 nan 0.000 0.470 191 V N 0.871 120.933 119.914 0.247 0.000 2.343 191 V HA -0.201 3.769 4.120 -0.250 0.000 0.247 191 V C 2.190 178.451 176.094 0.278 0.000 1.051 191 V CA 1.288 63.729 62.300 0.235 0.000 1.036 191 V CB -0.427 31.528 31.823 0.221 0.000 0.654 191 V HN 0.399 nan 8.190 nan 0.000 0.451 192 W N 1.669 123.049 121.300 0.134 0.000 2.333 192 W HA -0.253 4.256 4.660 -0.251 0.000 0.316 192 W C 2.796 179.409 176.519 0.157 0.000 1.215 192 W CA 2.689 60.120 57.345 0.144 0.000 1.278 192 W CB -0.638 28.890 29.460 0.114 0.000 1.154 192 W HN 0.509 nan 8.180 nan 0.000 0.486 193 S N 0.111 116.087 115.700 0.460 0.000 2.399 193 S HA -0.228 4.092 4.470 -0.250 0.000 0.231 193 S C 2.001 176.748 174.600 0.245 0.000 1.022 193 S CA 1.565 59.994 58.200 0.380 0.000 0.983 193 S CB -1.323 62.062 63.200 0.309 0.000 0.803 193 S HN 0.279 nan 8.310 nan 0.000 0.480 194 C N 1.961 121.383 119.300 0.203 0.000 2.425 194 C HA 0.121 4.431 4.460 -0.250 0.000 0.277 194 C C 3.068 178.223 174.990 0.275 0.000 1.280 194 C CA 0.407 59.559 59.018 0.224 0.000 1.744 194 C CB -1.910 25.946 27.740 0.194 0.000 1.989 194 C HN 0.779 nan 8.230 nan 0.000 0.491 195 G N 0.716 109.599 108.800 0.138 0.000 2.422 195 G HA2 -0.133 3.677 3.960 -0.250 0.000 0.218 195 G HA3 -0.133 3.677 3.960 -0.250 0.000 0.218 195 G C 1.387 176.188 174.900 -0.164 0.000 1.146 195 G CA 0.680 45.756 45.100 -0.041 0.000 0.769 195 G HN 0.394 nan 8.290 nan 0.000 0.547 196 I N 0.914 121.381 120.570 -0.171 0.000 2.252 196 I HA -0.087 3.933 4.170 -0.250 0.000 0.245 196 I C 2.944 179.006 176.117 -0.093 0.000 1.102 196 I CA 0.622 61.783 61.300 -0.232 0.000 1.385 196 I CB -1.114 36.772 38.000 -0.190 0.000 1.064 196 I HN 0.026 nan 8.210 nan 0.000 0.414 197 V N 1.003 120.988 119.914 0.118 0.000 2.332 197 V HA -0.263 3.707 4.120 -0.250 0.000 0.248 197 V C 2.569 178.691 176.094 0.046 0.000 1.055 197 V CA 1.513 63.900 62.300 0.146 0.000 1.038 197 V CB -0.669 31.255 31.823 0.168 0.000 0.651 197 V HN 0.323 nan 8.190 nan 0.000 0.450 198 L N 0.020 121.263 121.223 0.033 0.000 2.046 198 L HA -0.145 4.045 4.340 -0.250 0.000 0.208 198 L C 2.448 179.197 176.870 -0.202 0.000 1.077 198 L CA 2.504 57.289 54.840 -0.092 0.000 0.747 198 L CB -1.107 40.761 42.059 -0.318 0.000 0.896 198 L HN 0.356 nan 8.230 nan 0.000 0.432 199 T N 0.082 114.485 114.554 -0.252 0.000 2.684 199 T HA -0.206 3.994 4.350 -0.250 0.000 0.267 199 T C 1.931 176.438 174.700 -0.321 0.000 1.036 199 T CA 1.549 63.446 62.100 -0.338 0.000 1.148 199 T CB -0.662 67.926 68.868 -0.467 0.000 0.863 199 T HN 0.547 nan 8.240 nan 0.000 0.436 200 A N 1.525 124.186 122.820 -0.264 0.000 1.908 200 A HA -0.097 4.073 4.320 -0.250 0.000 0.218 200 A C 2.363 179.850 177.584 -0.163 0.000 1.181 200 A CA 1.697 53.602 52.037 -0.219 0.000 0.627 200 A CB -0.729 18.191 19.000 -0.133 0.000 0.818 200 A HN 0.471 nan 8.150 nan 0.000 0.445 201 M N -0.924 118.614 119.600 -0.103 0.000 2.213 201 M HA -0.053 4.277 4.480 -0.250 0.000 0.263 201 M C 1.721 177.976 176.300 -0.075 0.000 1.062 201 M CA 1.205 56.477 55.300 -0.047 0.000 1.105 201 M CB -0.332 32.296 32.600 0.047 0.000 1.385 201 M HN 0.365 nan 8.290 nan 0.000 0.417 202 L N -1.461 119.679 121.223 -0.139 0.000 2.477 202 L HA 0.123 4.313 4.340 -0.250 0.000 0.220 202 L C 2.050 178.816 176.870 -0.172 0.000 1.106 202 L CA 0.217 54.965 54.840 -0.154 0.000 0.851 202 L CB -0.190 41.735 42.059 -0.223 0.000 0.994 202 L HN 0.202 nan 8.230 nan 0.000 0.462 203 A N -1.183 121.508 122.820 -0.214 0.000 2.340 203 A HA 0.444 4.614 4.320 -0.250 0.000 0.213 203 A C 1.574 179.026 177.584 -0.221 0.000 1.299 203 A CA 0.590 52.483 52.037 -0.240 0.000 0.994 203 A CB 0.373 19.161 19.000 -0.353 0.000 1.132 203 A HN 0.310 nan 8.150 nan 0.000 0.519 204 G N 0.590 109.264 108.800 -0.209 0.000 2.179 204 G HA2 -0.244 3.567 3.960 -0.250 0.000 0.257 204 G HA3 -0.244 3.567 3.960 -0.250 0.000 0.257 204 G C -0.144 174.622 174.900 -0.223 0.000 1.010 204 G CA 0.932 45.915 45.100 -0.195 0.000 0.736 204 G HN 1.281 nan 8.290 nan 0.000 0.513 205 E N -1.099 118.933 120.200 -0.280 0.000 2.392 205 E HA 0.689 4.889 4.350 -0.250 0.000 0.279 205 E C -0.533 175.826 176.600 -0.402 0.000 0.964 205 E CA -1.412 54.806 56.400 -0.304 0.000 0.777 205 E CB 1.192 30.715 29.700 -0.296 0.000 1.249 205 E HN 0.164 nan 8.360 nan 0.000 0.449 206 L N 2.318 123.304 121.223 -0.395 0.000 2.350 206 L HA 0.313 4.503 4.340 -0.250 0.000 0.275 206 L C -1.339 175.162 176.870 -0.613 0.000 1.099 206 L CA -1.794 52.730 54.840 -0.527 0.000 0.808 206 L CB 1.012 42.795 42.059 -0.459 0.000 1.149 206 L HN 0.612 nan 8.230 nan 0.000 0.442 207 P HA -0.054 nan 4.420 nan 0.000 0.222 207 P C -0.885 176.134 177.300 -0.467 0.000 1.153 207 P CA 0.956 63.463 63.100 -0.988 0.000 0.798 207 P CB 0.183 30.909 31.700 -1.623 0.000 0.796 208 W N -2.537 118.698 121.300 -0.108 0.000 3.146 208 W HA 0.397 4.907 4.660 -0.250 0.000 0.319 208 W C 0.084 176.565 176.519 -0.064 0.000 1.258 208 W CA -0.877 56.449 57.345 -0.032 0.000 1.189 208 W CB -0.490 29.014 29.460 0.073 0.000 1.412 208 W HN -0.440 nan 8.180 nan 0.000 0.567 209 D N 0.695 121.237 120.400 0.238 0.000 2.144 209 D HA -0.117 4.373 4.640 -0.250 0.000 0.199 209 D C 0.369 176.770 176.300 0.170 0.000 0.984 209 D CA 1.940 56.021 54.000 0.135 0.000 0.834 209 D CB 0.309 41.163 40.800 0.090 0.000 0.955 209 D HN 0.556 nan 8.370 nan 0.000 0.465 210 Q N -1.814 118.112 119.800 0.210 0.000 2.666 210 Q HA 0.298 4.488 4.340 -0.250 0.000 0.276 210 Q C -3.054 172.789 176.000 -0.261 0.000 0.952 210 Q CA -1.457 54.387 55.803 0.068 0.000 0.850 210 Q CB 1.820 30.548 28.738 -0.016 0.000 1.512 210 Q HN -0.214 nan 8.270 nan 0.000 0.395 211 P HA 0.146 nan 4.420 nan 0.000 0.225 211 P C -0.880 175.884 177.300 -0.892 0.000 1.813 211 P CA 0.123 62.379 63.100 -1.406 0.000 1.013 211 P CB 0.216 31.115 31.700 -1.334 0.000 1.961 212 S N 0.693 116.145 115.700 -0.414 0.000 2.607 212 S HA 0.244 4.564 4.470 -0.250 0.000 0.303 212 S C 0.963 175.595 174.600 0.054 0.000 1.086 212 S CA -0.594 57.524 58.200 -0.137 0.000 0.995 212 S CB 1.356 64.499 63.200 -0.095 0.000 1.084 212 S HN 0.163 nan 8.310 nan 0.000 0.507 213 D N 1.814 122.246 120.400 0.053 0.000 2.221 213 D HA -0.102 4.388 4.640 -0.250 0.000 0.204 213 D C 1.821 178.151 176.300 0.049 0.000 0.982 213 D CA 1.521 55.558 54.000 0.063 0.000 0.857 213 D CB -0.287 40.529 40.800 0.027 0.000 0.934 213 D HN 0.566 nan 8.370 nan 0.000 0.475 214 S N -0.915 114.805 115.700 0.033 0.000 2.562 214 S HA -0.010 4.310 4.470 -0.250 0.000 0.221 214 S C 1.086 175.714 174.600 0.048 0.000 0.975 214 S CA -0.492 57.726 58.200 0.031 0.000 0.918 214 S CB -0.328 62.882 63.200 0.017 0.000 0.772 214 S HN 0.236 nan 8.310 nan 0.000 0.531 215 C N 2.833 122.173 119.300 0.067 0.000 2.281 215 C HA 0.469 4.779 4.460 -0.250 0.000 0.336 215 C C 1.804 176.875 174.990 0.135 0.000 1.217 215 C CA -0.520 58.557 59.018 0.097 0.000 1.730 215 C CB 0.184 27.979 27.740 0.092 0.000 2.338 215 C HN 0.643 nan 8.230 nan 0.000 0.521 216 Q N 3.105 122.976 119.800 0.120 0.000 2.096 216 Q HA -0.162 4.028 4.340 -0.250 0.000 0.204 216 Q C 1.690 177.794 176.000 0.173 0.000 0.982 216 Q CA 2.312 58.185 55.803 0.118 0.000 0.850 216 Q CB 0.014 28.809 28.738 0.095 0.000 0.901 216 Q HN 0.874 nan 8.270 nan 0.000 0.422 217 E N -1.189 119.153 120.200 0.237 0.000 2.153 217 E HA -0.150 4.050 4.350 -0.250 0.000 0.194 217 E C 1.448 178.362 176.600 0.524 0.000 0.988 217 E CA 1.060 57.673 56.400 0.355 0.000 0.811 217 E CB -0.402 29.521 29.700 0.371 0.000 0.746 217 E HN 0.476 nan 8.360 nan 0.000 0.466 218 Y N 0.686 121.120 120.300 0.224 0.000 2.286 218 Y HA -0.067 4.333 4.550 -0.249 0.000 0.293 218 Y C 2.139 178.074 175.900 0.058 0.000 1.124 218 Y CA 1.124 59.195 58.100 -0.049 0.000 1.178 218 Y CB -0.243 37.936 38.460 -0.467 0.000 1.010 218 Y HN -0.069 nan 8.280 nan 0.000 0.536 219 S N 0.333 116.030 115.700 -0.005 0.000 2.368 219 S HA -0.188 4.132 4.470 -0.250 0.000 0.225 219 S C 1.510 176.087 174.600 -0.039 0.000 1.030 219 S CA 1.509 59.658 58.200 -0.085 0.000 0.999 219 S CB -0.371 62.827 63.200 -0.003 0.000 0.844 219 S HN 0.516 nan 8.310 nan 0.000 0.459 220 D N 0.431 120.882 120.400 0.085 0.000 2.117 220 D HA -0.115 4.375 4.640 -0.250 0.000 0.197 220 D C 1.439 177.807 176.300 0.113 0.000 0.987 220 D CA 0.670 54.732 54.000 0.103 0.000 0.829 220 D CB -0.321 40.581 40.800 0.170 0.000 0.961 220 D HN 0.566 nan 8.370 nan 0.000 0.460 221 W N 1.940 123.240 121.300 0.000 0.000 2.381 221 W HA -0.155 4.356 4.660 -0.249 0.000 0.301 221 W C 1.507 177.893 176.519 -0.221 0.000 1.205 221 W CA 0.901 58.185 57.345 -0.102 0.000 1.285 221 W CB 0.032 29.584 29.460 0.153 0.000 1.133 221 W HN -0.041 nan 8.180 nan 0.000 0.521 222 K N 0.388 120.580 120.400 -0.347 0.000 2.211 222 K HA -0.156 4.014 4.320 -0.250 0.000 0.203 222 K C 1.437 177.837 176.600 -0.333 0.000 1.050 222 K CA 1.318 57.336 56.287 -0.449 0.000 0.945 222 K CB -0.279 31.968 32.500 -0.421 0.000 0.732 222 K HN 0.275 nan 8.250 nan 0.000 0.451 223 E N 0.702 120.763 120.200 -0.232 0.000 2.476 223 E HA -0.020 4.180 4.350 -0.250 0.000 0.191 223 E C -0.418 176.075 176.600 -0.178 0.000 1.064 223 E CA -0.040 56.263 56.400 -0.162 0.000 0.866 223 E CB 0.216 29.868 29.700 -0.080 0.000 0.952 223 E HN 0.004 nan 8.360 nan 0.000 0.492 224 K N 0.452 120.675 120.400 -0.295 0.000 3.129 224 K HA -0.202 3.968 4.320 -0.250 0.000 0.273 224 K C -0.765 175.740 176.600 -0.158 0.000 1.123 224 K CA 0.630 56.738 56.287 -0.298 0.000 0.800 224 K CB -1.488 30.851 32.500 -0.269 0.000 1.238 224 K HN 0.092 nan 8.250 nan 0.000 0.492 225 K N 0.610 120.916 120.400 -0.157 0.000 2.480 225 K HA 0.053 4.223 4.320 -0.250 0.000 0.241 225 K C 0.880 177.261 176.600 -0.364 0.000 1.261 225 K CA 0.545 56.639 56.287 -0.321 0.000 1.193 225 K CB -0.032 32.254 32.500 -0.356 0.000 1.598 225 K HN 0.335 nan 8.250 nan 0.000 0.278 226 T N -2.579 111.901 114.554 -0.123 0.000 3.169 226 T HA -0.058 4.142 4.350 -0.250 0.000 0.250 226 T C 1.299 176.086 174.700 0.145 0.000 1.111 226 T CA -0.112 62.050 62.100 0.102 0.000 1.010 226 T CB -0.434 68.522 68.868 0.147 0.000 0.984 226 T HN 0.535 nan 8.240 nan 0.000 0.537 227 Y N 0.617 121.020 120.300 0.171 0.000 2.546 227 Y HA 0.543 4.944 4.550 -0.250 0.000 0.287 227 Y C 0.444 176.421 175.900 0.129 0.000 1.158 227 Y CA -1.280 56.894 58.100 0.124 0.000 1.307 227 Y CB -0.729 37.779 38.460 0.079 0.000 1.036 227 Y HN 0.156 nan 8.280 nan 0.000 0.532 228 L N 1.364 122.529 121.223 -0.096 0.000 2.416 228 L HA 0.298 4.488 4.340 -0.250 0.000 0.262 228 L C -0.021 176.863 176.870 0.023 0.000 1.093 228 L CA -0.779 54.066 54.840 0.007 0.000 0.801 228 L CB 0.910 42.934 42.059 -0.058 0.000 1.191 228 L HN 0.113 nan 8.230 nan 0.000 0.459 229 N N 1.670 120.328 118.700 -0.070 0.000 2.482 229 N HA 0.100 4.690 4.740 -0.250 0.000 0.260 229 N C -1.756 173.457 175.510 -0.495 0.000 1.236 229 N CA -0.984 51.925 53.050 -0.234 0.000 0.938 229 N CB 0.715 39.089 38.487 -0.189 0.000 1.128 229 N HN 0.463 nan 8.380 nan 0.000 0.448 230 P HA -0.049 nan 4.420 nan 0.000 0.236 230 P C 0.249 177.202 177.300 -0.579 0.000 1.177 230 P CA 0.736 63.380 63.100 -0.760 0.000 0.773 230 P CB 0.056 31.193 31.700 -0.939 0.000 0.878 231 W N 2.722 123.940 121.300 -0.137 0.000 2.374 231 W HA -0.098 4.412 4.660 -0.250 0.000 0.288 231 W C 2.226 178.708 176.519 -0.061 0.000 1.218 231 W CA 0.813 58.098 57.345 -0.101 0.000 1.245 231 W CB -0.844 28.621 29.460 0.009 0.000 1.126 231 W HN 0.061 nan 8.180 nan 0.000 0.545 232 K N 1.028 121.495 120.400 0.112 0.000 2.439 232 K HA 0.031 4.201 4.320 -0.250 0.000 0.197 232 K C 1.346 177.958 176.600 0.020 0.000 1.041 232 K CA 0.986 57.325 56.287 0.088 0.000 0.970 232 K CB -0.308 32.249 32.500 0.095 0.000 0.773 232 K HN 0.097 nan 8.250 nan 0.000 0.479 233 K N 0.778 121.152 120.400 -0.042 0.000 2.459 233 K HA 0.167 4.337 4.320 -0.250 0.000 0.193 233 K C 0.185 176.743 176.600 -0.069 0.000 1.030 233 K CA 0.261 56.507 56.287 -0.069 0.000 1.026 233 K CB 0.157 32.583 32.500 -0.122 0.000 0.809 233 K HN 0.188 nan 8.250 nan 0.000 0.504 234 I N 1.675 122.213 120.570 -0.053 0.000 2.336 234 I HA 0.061 4.081 4.170 -0.250 0.000 0.292 234 I C -0.039 176.047 176.117 -0.052 0.000 0.991 234 I CA -0.941 60.310 61.300 -0.081 0.000 1.227 234 I CB 1.343 39.287 38.000 -0.092 0.000 1.366 234 I HN -0.004 nan 8.210 nan 0.000 0.466 235 D N 3.375 123.727 120.400 -0.079 0.000 2.400 235 D HA -0.048 4.442 4.640 -0.250 0.000 0.238 235 D C 1.388 177.660 176.300 -0.046 0.000 1.157 235 D CA 0.292 54.267 54.000 -0.041 0.000 0.889 235 D CB 1.089 41.876 40.800 -0.023 0.000 1.199 235 D HN 0.599 nan 8.370 nan 0.000 0.436 236 S N 2.115 117.819 115.700 0.007 0.000 2.400 236 S HA -0.227 4.093 4.470 -0.250 0.000 0.232 236 S C 1.962 176.573 174.600 0.020 0.000 1.025 236 S CA 0.877 59.095 58.200 0.030 0.000 0.993 236 S CB -0.582 62.647 63.200 0.048 0.000 0.808 236 S HN 0.549 nan 8.310 nan 0.000 0.478 237 A N 3.542 126.376 122.820 0.023 0.000 1.845 237 A HA 0.073 4.243 4.320 -0.250 0.000 0.215 237 A C 0.509 178.048 177.584 -0.075 0.000 1.195 237 A CA 1.434 53.518 52.037 0.077 0.000 0.616 237 A CB -1.718 17.427 19.000 0.241 0.000 0.832 237 A HN 0.600 nan 8.150 nan 0.000 0.443 238 P HA -0.126 nan 4.420 nan 0.000 0.218 238 P C 1.752 178.790 177.300 -0.438 0.000 1.149 238 P CA 0.764 63.295 63.100 -0.948 0.000 0.817 238 P CB -0.156 30.582 31.700 -1.604 0.000 0.785 239 L N -0.464 120.619 121.223 -0.233 0.000 2.046 239 L HA -0.163 4.027 4.340 -0.250 0.000 0.208 239 L C 2.499 179.379 176.870 0.018 0.000 1.077 239 L CA 1.800 56.589 54.840 -0.086 0.000 0.747 239 L CB -0.839 41.230 42.059 0.018 0.000 0.896 239 L HN -0.034 nan 8.230 nan 0.000 0.432 240 A N -0.384 122.484 122.820 0.079 0.000 1.933 240 A HA -0.250 3.920 4.320 -0.250 0.000 0.218 240 A C 2.095 179.753 177.584 0.124 0.000 1.175 240 A CA 1.660 53.791 52.037 0.157 0.000 0.628 240 A CB -0.618 18.448 19.000 0.110 0.000 0.814 240 A HN 0.426 nan 8.150 nan 0.000 0.444 241 L N -0.288 120.970 121.223 0.058 0.000 2.056 241 L HA -0.052 4.138 4.340 -0.250 0.000 0.207 241 L C 2.199 179.089 176.870 0.033 0.000 1.078 241 L CA 1.615 56.497 54.840 0.071 0.000 0.749 241 L CB -0.544 41.562 42.059 0.079 0.000 0.901 241 L HN 0.384 nan 8.230 nan 0.000 0.433 242 L N -1.183 120.008 121.223 -0.054 0.000 2.131 242 L HA -0.242 3.948 4.340 -0.250 0.000 0.210 242 L C 2.405 179.330 176.870 0.091 0.000 1.092 242 L CA 1.316 56.112 54.840 -0.073 0.000 0.759 242 L CB -0.707 41.245 42.059 -0.178 0.000 0.903 242 L HN 0.403 nan 8.230 nan 0.000 0.435 243 H N -0.354 118.809 119.070 0.155 0.000 2.489 243 H HA -0.120 4.286 4.556 -0.250 0.000 0.293 243 H C 2.026 177.391 175.328 0.062 0.000 1.066 243 H CA 1.107 57.208 56.048 0.087 0.000 1.305 243 H CB 0.248 29.962 29.762 -0.081 0.000 1.386 243 H HN 0.228 nan 8.280 nan 0.000 0.551 244 K N -0.369 120.139 120.400 0.181 0.000 2.284 244 K HA 0.079 4.249 4.320 -0.250 0.000 0.198 244 K C 1.588 178.273 176.600 0.141 0.000 1.048 244 K CA 0.419 56.788 56.287 0.136 0.000 0.987 244 K CB 0.575 33.143 32.500 0.114 0.000 0.800 244 K HN 0.259 nan 8.250 nan 0.000 0.486 245 I N 0.873 121.516 120.570 0.122 0.000 2.339 245 I HA -0.119 3.901 4.170 -0.250 0.000 0.245 245 I C 1.008 177.165 176.117 0.067 0.000 1.096 245 I CA 0.786 62.146 61.300 0.099 0.000 1.408 245 I CB 0.178 38.204 38.000 0.043 0.000 1.092 245 I HN 0.006 nan 8.210 nan 0.000 0.423 246 L N 2.435 123.661 121.223 0.006 0.000 2.727 246 L HA 0.191 4.381 4.340 -0.250 0.000 0.237 246 L C -0.545 176.581 176.870 0.427 0.000 1.370 246 L CA -0.311 54.428 54.840 -0.167 0.000 1.248 246 L CB -0.273 41.645 42.059 -0.235 0.000 1.556 246 L HN -0.038 nan 8.230 nan 0.000 0.420 247 V N 0.355 120.547 119.914 0.464 0.000 2.407 247 V HA 0.051 4.022 4.120 -0.250 0.000 0.278 247 V C 1.297 177.703 176.094 0.519 0.000 1.037 247 V CA -0.312 62.234 62.300 0.409 0.000 0.900 247 V CB 1.940 33.909 31.823 0.244 0.000 0.983 247 V HN 0.515 nan 8.190 nan 0.000 0.459 248 E N 4.257 124.695 120.200 0.397 0.000 2.051 248 E HA -0.202 3.998 4.350 -0.250 0.000 0.192 248 E C 1.146 177.835 176.600 0.149 0.000 0.991 248 E CA 0.917 57.493 56.400 0.293 0.000 0.799 248 E CB 0.065 29.891 29.700 0.210 0.000 0.748 248 E HN 0.729 nan 8.360 nan 0.000 0.449 249 N N 1.197 119.973 118.700 0.127 0.000 2.416 249 N HA -0.007 4.583 4.740 -0.250 0.000 0.265 249 N C -1.853 173.724 175.510 0.111 0.000 1.195 249 N CA -1.575 51.529 53.050 0.089 0.000 0.943 249 N CB 1.309 39.837 38.487 0.069 0.000 1.115 249 N HN 0.031 nan 8.380 nan 0.000 0.481 250 P HA -0.057 nan 4.420 nan 0.000 0.222 250 P C 0.621 177.982 177.300 0.101 0.000 1.147 250 P CA 0.878 64.048 63.100 0.115 0.000 0.790 250 P CB 0.340 32.102 31.700 0.103 0.000 0.780 251 S N -0.276 115.476 115.700 0.086 0.000 2.461 251 S HA 0.112 4.432 4.470 -0.250 0.000 0.228 251 S C 1.987 176.617 174.600 0.050 0.000 1.005 251 S CA 0.884 59.117 58.200 0.055 0.000 0.942 251 S CB -0.401 62.834 63.200 0.058 0.000 0.776 251 S HN 0.211 nan 8.310 nan 0.000 0.514 252 A N 1.032 123.893 122.820 0.068 0.000 2.220 252 A HA 0.259 4.429 4.320 -0.250 0.000 0.211 252 A C 1.064 178.699 177.584 0.085 0.000 1.176 252 A CA -0.207 51.868 52.037 0.064 0.000 0.834 252 A CB -0.063 18.973 19.000 0.059 0.000 0.868 252 A HN 0.337 nan 8.150 nan 0.000 0.488 253 R N 0.407 120.976 120.500 0.116 0.000 2.679 253 R HA 0.247 4.437 4.340 -0.250 0.000 0.268 253 R C -0.020 176.350 176.300 0.117 0.000 1.044 253 R CA -0.207 55.983 56.100 0.150 0.000 1.105 253 R CB 0.177 30.601 30.300 0.207 0.000 0.989 253 R HN 0.438 nan 8.270 nan 0.000 0.447 254 I N 3.501 124.143 120.570 0.120 0.000 2.752 254 I HA -0.048 3.972 4.170 -0.250 0.000 0.287 254 I C 0.409 176.584 176.117 0.097 0.000 1.188 254 I CA 0.424 61.783 61.300 0.098 0.000 1.427 254 I CB 0.789 38.851 38.000 0.103 0.000 1.365 254 I HN 0.824 nan 8.210 nan 0.000 0.585 255 T N 4.359 118.956 114.554 0.071 0.000 2.881 255 T HA 0.358 4.558 4.350 -0.250 0.000 0.278 255 T C 1.322 176.055 174.700 0.057 0.000 0.982 255 T CA -0.672 61.468 62.100 0.067 0.000 0.989 255 T CB 1.371 70.267 68.868 0.047 0.000 1.058 255 T HN 0.544 nan 8.240 nan 0.000 0.529 256 I N 0.829 121.434 120.570 0.058 0.000 2.315 256 I HA -0.010 4.010 4.170 -0.250 0.000 0.248 256 I C -0.725 175.377 176.117 -0.024 0.000 1.117 256 I CA 0.564 61.874 61.300 0.016 0.000 1.404 256 I CB -1.329 36.688 38.000 0.029 0.000 1.071 256 I HN 0.500 nan 8.210 nan 0.000 0.419 257 P HA -0.166 nan 4.420 nan 0.000 0.216 257 P C 0.931 178.221 177.300 -0.017 0.000 1.150 257 P CA 1.518 64.616 63.100 -0.004 0.000 0.843 257 P CB -0.017 31.693 31.700 0.018 0.000 0.787 258 D N -1.393 119.005 120.400 -0.003 0.000 2.249 258 D HA 0.020 4.510 4.640 -0.250 0.000 0.205 258 D C 1.975 178.267 176.300 -0.012 0.000 0.962 258 D CA 0.526 54.529 54.000 0.005 0.000 0.860 258 D CB -0.454 40.363 40.800 0.029 0.000 0.955 258 D HN 0.179 nan 8.370 nan 0.000 0.505 259 I N 0.968 121.515 120.570 -0.038 0.000 2.264 259 I HA -0.254 3.766 4.170 -0.250 0.000 0.248 259 I C 2.011 177.919 176.117 -0.348 0.000 1.111 259 I CA 1.142 62.388 61.300 -0.090 0.000 1.382 259 I CB -0.113 37.855 38.000 -0.052 0.000 1.060 259 I HN -0.098 nan 8.210 nan 0.000 0.418 260 K N 0.736 120.909 120.400 -0.379 0.000 2.442 260 K HA -0.116 4.054 4.320 -0.250 0.000 0.198 260 K C 1.496 178.058 176.600 -0.063 0.000 1.042 260 K CA 0.841 56.892 56.287 -0.393 0.000 0.958 260 K CB 0.024 32.423 32.500 -0.169 0.000 0.766 260 K HN 0.324 nan 8.250 nan 0.000 0.474 261 K N 0.612 121.000 120.400 -0.020 0.000 2.358 261 K HA 0.016 4.186 4.320 -0.250 0.000 0.197 261 K C -0.139 176.519 176.600 0.096 0.000 1.025 261 K CA -0.128 56.190 56.287 0.052 0.000 1.104 261 K CB 0.366 32.888 32.500 0.037 0.000 0.855 261 K HN 0.109 nan 8.250 nan 0.000 0.531 262 D N 0.700 121.176 120.400 0.126 0.000 2.372 262 D HA -0.003 4.487 4.640 -0.250 0.000 0.243 262 D C 1.172 177.614 176.300 0.238 0.000 1.121 262 D CA -0.098 54.015 54.000 0.189 0.000 0.898 262 D CB 1.065 42.010 40.800 0.242 0.000 1.202 262 D HN -0.074 nan 8.370 nan 0.000 0.428 263 R N 2.591 123.218 120.500 0.212 0.000 2.073 263 R HA -0.134 4.056 4.340 -0.250 0.000 0.234 263 R C 1.718 178.161 176.300 0.238 0.000 1.134 263 R CA 1.417 57.632 56.100 0.192 0.000 0.952 263 R CB -0.368 30.029 30.300 0.162 0.000 0.850 263 R HN 0.780 nan 8.270 nan 0.000 0.433 264 W N 0.216 121.589 121.300 0.122 0.000 2.381 264 W HA -0.213 4.296 4.660 -0.250 0.000 0.301 264 W C 1.784 178.399 176.519 0.160 0.000 1.205 264 W CA 1.449 58.855 57.345 0.101 0.000 1.285 264 W CB -0.599 28.896 29.460 0.057 0.000 1.133 264 W HN 0.170 nan 8.180 nan 0.000 0.521 265 Y N 1.423 121.812 120.300 0.149 0.000 2.241 265 Y HA -0.291 4.109 4.550 -0.251 0.000 0.286 265 Y C 1.882 177.803 175.900 0.035 0.000 1.166 265 Y CA 2.373 60.518 58.100 0.076 0.000 1.203 265 Y CB -0.467 38.158 38.460 0.274 0.000 0.977 265 Y HN -0.046 nan 8.280 nan 0.000 0.529 266 N N 0.290 119.067 118.700 0.128 0.000 2.230 266 N HA -0.001 4.589 4.740 -0.250 0.000 0.202 266 N C -0.229 175.254 175.510 -0.045 0.000 1.119 266 N CA 0.086 53.163 53.050 0.045 0.000 0.851 266 N CB 0.188 38.741 38.487 0.110 0.000 0.990 266 N HN 0.235 nan 8.380 nan 0.000 0.497 267 K N 2.569 122.894 120.400 -0.125 0.000 2.349 267 K HA 0.188 4.358 4.320 -0.250 0.000 0.288 267 K C -2.573 173.941 176.600 -0.143 0.000 1.058 267 K CA -1.456 54.762 56.287 -0.115 0.000 0.953 267 K CB 0.741 33.169 32.500 -0.119 0.000 0.997 267 K HN -0.181 nan 8.250 nan 0.000 0.477 268 P HA 0.011 nan 4.420 nan 0.000 0.271 268 P C -0.449 176.805 177.300 -0.076 0.000 1.233 268 P CA 0.184 63.239 63.100 -0.074 0.000 0.764 268 P CB 0.649 32.323 31.700 -0.044 0.000 0.825 269 L N 1.747 122.913 121.223 -0.094 0.000 2.860 269 L HA 0.270 4.460 4.340 -0.250 0.000 0.251 269 L C 0.877 177.707 176.870 -0.066 0.000 1.041 269 L CA 0.169 54.962 54.840 -0.079 0.000 0.985 269 L CB 0.282 42.272 42.059 -0.115 0.000 1.656 269 L HN 0.210 nan 8.230 nan 0.000 0.526 270 K N 1.495 121.847 120.400 -0.081 0.000 2.323 270 K HA 0.316 4.487 4.320 -0.250 0.000 0.259 270 K C -0.619 175.945 176.600 -0.060 0.000 0.947 270 K CA -0.670 55.572 56.287 -0.076 0.000 0.819 270 K CB 1.412 33.849 32.500 -0.106 0.000 1.109 270 K HN -0.235 nan 8.250 nan 0.000 0.429 271 K N 1.392 121.763 120.400 -0.049 0.000 2.276 271 K HA 0.109 4.279 4.320 -0.250 0.000 0.259 271 K C 0.680 177.254 176.600 -0.043 0.000 1.001 271 K CA -0.151 56.112 56.287 -0.039 0.000 0.927 271 K CB 0.706 33.188 32.500 -0.031 0.000 0.969 271 K HN 0.851 nan 8.250 nan 0.000 0.490 272 G N 0.000 108.779 108.800 -0.036 0.000 5.446 272 G HA2 0.000 3.810 3.960 -0.250 0.000 0.244 272 G HA3 0.000 3.810 3.960 -0.250 0.000 0.244 272 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 272 G HN 0.000 nan 8.290 nan 0.000 0.925