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 1dmx_1_B DATA FIRST_RESID 25 DATA SEQUENCE GTRQSPINIQ WKDSVYDPQL APLRVSYDAA SCRYLWNTGY FFQVEFDDSC DATA SEQUENCE EDSGISGGPL GNHYRLKQFH FHWGATDEWG SEHAVDGHTY PAELHLVHWN DATA SEQUENCE STKYENYKKA SVGENGLAVI GVFLKLGAHH QALQKLVDVL PEVRHKDTQV DATA SEQUENCE AMGPFDPSCL MPACRDYWTY PGSLTTPPLA ESVTWIVQKT PVEVSPSQLS DATA SEQUENCE MFRTLLFSGR GEEEDVMVNN YRPLQPLRDR KLRSSFR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 25 G C 0.000 174.916 174.900 0.027 0.000 0.946 25 G CA 0.000 45.115 45.100 0.026 0.000 0.502 26 T N 0.845 115.420 114.554 0.035 0.000 3.084 26 T HA 0.282 4.632 4.350 0.000 0.000 0.270 26 T C 1.008 175.739 174.700 0.052 0.000 1.008 26 T CA 0.195 62.316 62.100 0.035 0.000 0.900 26 T CB -0.105 68.782 68.868 0.031 0.000 1.084 26 T HN 0.390 nan 8.240 nan 0.000 0.538 27 R N 1.752 122.294 120.500 0.071 0.000 2.674 27 R HA 0.284 4.624 4.340 0.000 0.000 0.270 27 R C -0.837 175.540 176.300 0.128 0.000 1.492 27 R CA -0.436 55.730 56.100 0.111 0.000 1.624 27 R CB 0.757 31.132 30.300 0.124 0.000 1.307 27 R HN 0.222 nan 8.270 nan 0.000 0.683 28 Q N 0.553 120.408 119.800 0.092 0.000 2.230 28 Q HA 0.421 4.761 4.340 0.000 0.000 0.253 28 Q C -0.202 175.834 176.000 0.061 0.000 0.919 28 Q CA -0.171 55.680 55.803 0.081 0.000 0.908 28 Q CB 2.327 31.088 28.738 0.038 0.000 1.245 28 Q HN 0.155 nan 8.270 nan 0.000 0.437 29 S N 2.886 118.614 115.700 0.048 0.000 2.638 29 S HA 0.682 5.153 4.470 0.000 0.000 0.298 29 S C -2.239 172.269 174.600 -0.153 0.000 1.111 29 S CA -1.133 56.992 58.200 -0.125 0.000 1.027 29 S CB 1.655 64.679 63.200 -0.294 0.000 1.064 29 S HN 0.456 nan 8.310 nan 0.000 0.525 30 P HA 0.598 nan 4.420 nan 0.000 0.287 30 P C -1.035 176.003 177.300 -0.436 0.000 1.296 30 P CA -0.681 62.007 63.100 -0.687 0.000 0.811 30 P CB 0.594 31.778 31.700 -0.861 0.000 1.211 31 I N -3.679 116.605 120.570 -0.476 0.000 3.074 31 I HA 0.576 4.746 4.170 0.000 0.000 0.310 31 I C -0.580 175.417 176.117 -0.199 0.000 1.153 31 I CA -1.268 59.849 61.300 -0.304 0.000 0.993 31 I CB 1.978 39.724 38.000 -0.423 0.000 1.237 31 I HN 0.017 nan 8.210 nan 0.000 0.443 32 N N 3.800 122.404 118.700 -0.159 0.000 2.401 32 N HA 0.342 5.082 4.740 0.000 0.000 0.255 32 N C -0.754 174.661 175.510 -0.158 0.000 1.110 32 N CA -0.275 52.711 53.050 -0.106 0.000 0.949 32 N CB 0.430 38.868 38.487 -0.082 0.000 1.110 32 N HN 0.644 nan 8.380 nan 0.000 0.490 33 I N 3.423 123.886 120.570 -0.179 0.000 2.406 33 I HA 0.009 4.180 4.170 0.000 0.000 0.293 33 I C 0.541 176.452 176.117 -0.343 0.000 1.101 33 I CA 0.059 61.126 61.300 -0.388 0.000 1.334 33 I CB 0.191 37.791 38.000 -0.666 0.000 1.421 33 I HN 0.295 nan 8.210 nan 0.000 0.513 34 Q N 4.689 124.341 119.800 -0.247 0.000 2.293 34 Q HA 0.141 4.481 4.340 0.000 0.000 0.261 34 Q C -0.150 175.840 176.000 -0.016 0.000 0.960 34 Q CA -0.645 55.129 55.803 -0.049 0.000 0.882 34 Q CB 1.852 30.590 28.738 0.001 0.000 1.275 34 Q HN 0.580 nan 8.270 nan 0.000 0.445 35 W N 2.457 123.759 121.300 0.003 0.000 2.363 35 W HA -0.182 4.478 4.660 0.000 0.000 0.296 35 W C 1.951 178.515 176.519 0.076 0.000 1.212 35 W CA 1.128 58.542 57.345 0.115 0.000 1.260 35 W CB -0.079 29.489 29.460 0.180 0.000 1.131 35 W HN 0.635 nan 8.180 nan 0.000 0.530 36 K N -0.105 120.447 120.400 0.255 0.000 2.519 36 K HA -0.133 4.188 4.320 0.000 0.000 0.196 36 K C 0.371 177.024 176.600 0.089 0.000 1.041 36 K CA 1.777 58.151 56.287 0.145 0.000 0.954 36 K CB -0.365 32.195 32.500 0.099 0.000 0.774 36 K HN 0.153 nan 8.250 nan 0.000 0.480 37 D N 0.974 121.412 120.400 0.062 0.000 2.469 37 D HA 0.008 4.648 4.640 0.000 0.000 0.213 37 D C -0.178 176.135 176.300 0.020 0.000 1.135 37 D CA 0.033 54.045 54.000 0.020 0.000 0.834 37 D CB 0.683 41.467 40.800 -0.026 0.000 1.009 37 D HN 0.241 nan 8.370 nan 0.000 0.507 38 S N 1.030 116.760 115.700 0.050 0.000 2.554 38 S HA 0.518 4.988 4.470 0.000 0.000 0.278 38 S C 0.164 174.805 174.600 0.067 0.000 1.242 38 S CA -0.810 57.432 58.200 0.070 0.000 1.051 38 S CB 2.217 65.504 63.200 0.145 0.000 0.986 38 S HN 0.067 nan 8.310 nan 0.000 0.502 39 V N 0.280 120.221 119.914 0.046 0.000 2.588 39 V HA 0.561 4.682 4.120 0.000 0.000 0.304 39 V C -0.871 175.227 176.094 0.006 0.000 1.042 39 V CA -1.209 61.112 62.300 0.035 0.000 0.877 39 V CB 0.900 32.739 31.823 0.027 0.000 0.996 39 V HN 0.883 nan 8.190 nan 0.000 0.425 40 Y N 3.655 123.881 120.300 -0.122 0.000 2.496 40 Y HA 0.463 5.014 4.550 0.000 0.000 0.334 40 Y C 0.110 175.946 175.900 -0.106 0.000 1.080 40 Y CA 0.013 58.008 58.100 -0.175 0.000 1.355 40 Y CB 0.776 39.133 38.460 -0.171 0.000 1.193 40 Y HN 0.953 nan 8.280 nan 0.000 0.523 41 D N 9.351 129.378 120.400 -0.622 0.000 2.454 41 D HA 0.246 4.886 4.640 0.000 0.000 0.225 41 D C -1.976 173.844 176.300 -0.801 0.000 1.081 41 D CA -2.535 51.159 54.000 -0.510 0.000 0.864 41 D CB 1.507 42.154 40.800 -0.256 0.000 1.040 41 D HN 0.402 nan 8.370 nan 0.000 0.517 42 P HA -0.104 nan 4.420 nan 0.000 0.233 42 P C 0.901 178.060 177.300 -0.236 0.000 1.167 42 P CA 0.493 63.258 63.100 -0.557 0.000 0.770 42 P CB 0.485 32.081 31.700 -0.174 0.000 0.837 43 Q N -0.394 119.289 119.800 -0.195 0.000 2.322 43 Q HA 0.166 4.507 4.340 0.000 0.000 0.203 43 Q C 0.457 176.408 176.000 -0.082 0.000 0.923 43 Q CA -0.092 55.650 55.803 -0.101 0.000 0.949 43 Q CB -0.642 28.053 28.738 -0.072 0.000 1.039 43 Q HN 0.243 nan 8.270 nan 0.000 0.496 44 L N 1.488 122.645 121.223 -0.111 0.000 2.361 44 L HA 0.311 4.651 4.340 0.000 0.000 0.278 44 L C 0.147 177.012 176.870 -0.008 0.000 1.113 44 L CA -0.787 54.025 54.840 -0.046 0.000 0.849 44 L CB 0.679 42.710 42.059 -0.046 0.000 1.155 44 L HN 0.168 nan 8.230 nan 0.000 0.452 45 A N 6.684 129.509 122.820 0.009 0.000 2.425 45 A HA 0.433 4.754 4.320 0.000 0.000 0.242 45 A C -2.236 175.369 177.584 0.035 0.000 1.077 45 A CA -1.047 50.997 52.037 0.013 0.000 0.781 45 A CB -0.305 18.698 19.000 0.004 0.000 1.020 45 A HN 0.473 nan 8.150 nan 0.000 0.494 46 P HA 0.183 nan 4.420 nan 0.000 0.268 46 P C -0.645 176.664 177.300 0.016 0.000 1.208 46 P CA -0.181 62.943 63.100 0.040 0.000 0.777 46 P CB 0.345 32.056 31.700 0.017 0.000 0.875 47 L N 3.208 124.440 121.223 0.016 0.000 2.260 47 L HA 0.335 4.675 4.340 0.000 0.000 0.289 47 L C 0.301 177.112 176.870 -0.098 0.000 1.057 47 L CA -0.254 54.539 54.840 -0.078 0.000 0.811 47 L CB 0.126 42.084 42.059 -0.169 0.000 1.184 47 L HN 0.222 nan 8.230 nan 0.000 0.429 48 R N 4.627 125.059 120.500 -0.112 0.000 2.207 48 R HA 0.612 4.952 4.340 0.000 0.000 0.334 48 R C -1.722 174.465 176.300 -0.189 0.000 1.013 48 R CA -0.506 55.521 56.100 -0.120 0.000 0.858 48 R CB 0.866 31.116 30.300 -0.084 0.000 1.094 48 R HN 0.555 nan 8.270 nan 0.000 0.457 49 V N 4.336 124.107 119.914 -0.238 0.000 2.409 49 V HA 0.443 4.563 4.120 0.000 0.000 0.291 49 V C -0.808 175.029 176.094 -0.429 0.000 1.020 49 V CA -0.571 61.482 62.300 -0.412 0.000 0.848 49 V CB 1.600 33.178 31.823 -0.408 0.000 0.990 49 V HN 0.949 nan 8.190 nan 0.000 0.430 50 S N 4.423 119.810 115.700 -0.521 0.000 2.706 50 S HA 0.713 5.183 4.470 0.000 0.000 0.270 50 S C -1.479 172.956 174.600 -0.275 0.000 1.163 50 S CA -0.753 57.252 58.200 -0.326 0.000 1.042 50 S CB 0.793 63.904 63.200 -0.148 0.000 1.079 50 S HN 0.399 nan 8.310 nan 0.000 0.474 51 Y N 1.025 121.329 120.300 0.008 0.000 2.409 51 Y HA 0.556 5.106 4.550 0.001 0.000 0.339 51 Y C 0.158 176.097 175.900 0.065 0.000 1.033 51 Y CA -1.168 56.947 58.100 0.024 0.000 1.094 51 Y CB 1.108 39.553 38.460 -0.024 0.000 1.210 51 Y HN 0.710 nan 8.280 nan 0.000 0.456 52 D N 1.968 122.533 120.400 0.276 0.000 2.393 52 D HA 0.289 4.930 4.640 0.000 0.000 0.232 52 D C 0.873 177.342 176.300 0.281 0.000 1.192 52 D CA 0.110 54.242 54.000 0.219 0.000 0.882 52 D CB 1.150 42.063 40.800 0.188 0.000 1.038 52 D HN 0.706 nan 8.370 nan 0.000 0.499 53 A N 3.920 126.883 122.820 0.238 0.000 1.978 53 A HA -0.103 4.217 4.320 0.000 0.000 0.220 53 A C 2.004 179.711 177.584 0.205 0.000 1.170 53 A CA 1.665 53.854 52.037 0.254 0.000 0.636 53 A CB -0.403 18.692 19.000 0.160 0.000 0.810 53 A HN 0.620 nan 8.150 nan 0.000 0.448 54 A N 0.102 123.015 122.820 0.154 0.000 2.239 54 A HA 0.140 4.460 4.320 0.000 0.000 0.209 54 A C 2.057 179.702 177.584 0.102 0.000 1.171 54 A CA 1.432 53.533 52.037 0.107 0.000 0.768 54 A CB -0.651 18.401 19.000 0.086 0.000 0.790 54 A HN 0.901 nan 8.150 nan 0.000 0.478 55 S N -1.944 113.855 115.700 0.164 0.000 2.575 55 S HA 0.063 4.533 4.470 0.000 0.000 0.215 55 S C 0.714 175.308 174.600 -0.009 0.000 0.966 55 S CA 0.044 58.339 58.200 0.158 0.000 0.911 55 S CB -1.265 62.098 63.200 0.272 0.000 0.780 55 S HN 0.480 nan 8.310 nan 0.000 0.514 56 C N 2.447 121.614 119.300 -0.222 0.000 2.679 56 C HA 0.413 4.873 4.460 0.000 0.000 0.417 56 C C 1.579 176.331 174.990 -0.397 0.000 1.302 56 C CA -0.152 58.391 59.018 -0.792 0.000 1.973 56 C CB 0.142 27.546 27.740 -0.561 0.000 2.715 56 C HN 0.570 nan 8.230 nan 0.000 0.628 57 R N 1.879 122.108 120.500 -0.452 0.000 3.199 57 R HA 0.291 4.631 4.340 0.000 0.000 0.158 57 R C -0.762 175.500 176.300 -0.063 0.000 1.302 57 R CA 0.685 56.677 56.100 -0.180 0.000 1.139 57 R CB -0.472 29.763 30.300 -0.110 0.000 1.304 57 R HN 0.854 nan 8.270 nan 0.000 0.483 58 Y N -0.750 119.462 120.300 -0.147 0.000 2.597 58 Y HA 0.697 5.248 4.550 0.000 0.000 0.340 58 Y C -0.902 174.992 175.900 -0.008 0.000 1.097 58 Y CA -1.696 56.355 58.100 -0.082 0.000 1.037 58 Y CB 0.971 39.388 38.460 -0.073 0.000 1.305 58 Y HN -0.109 nan 8.280 nan 0.000 0.463 59 L N 4.394 125.724 121.223 0.178 0.000 2.334 59 L HA 0.671 5.011 4.340 0.000 0.000 0.276 59 L C -1.306 175.817 176.870 0.421 0.000 1.014 59 L CA -1.298 53.644 54.840 0.170 0.000 0.815 59 L CB 1.219 43.266 42.059 -0.020 0.000 1.268 59 L HN 1.002 nan 8.230 nan 0.000 0.428 60 W N 3.629 125.011 121.300 0.138 0.000 3.137 60 W HA 0.374 5.035 4.660 0.001 0.000 0.324 60 W C -1.403 175.228 176.519 0.186 0.000 1.253 60 W CA -0.965 56.476 57.345 0.160 0.000 1.183 60 W CB 0.967 30.569 29.460 0.236 0.000 1.424 60 W HN 0.639 nan 8.180 nan 0.000 0.566 61 N N 1.384 120.221 118.700 0.227 0.000 2.434 61 N HA 0.188 4.928 4.740 0.000 0.000 0.272 61 N C 0.875 176.363 175.510 -0.037 0.000 1.040 61 N CA 0.404 53.489 53.050 0.058 0.000 0.956 61 N CB 1.755 40.297 38.487 0.091 0.000 1.108 61 N HN 0.493 nan 8.380 nan 0.000 0.481 62 T N 0.146 114.515 114.554 -0.308 0.000 3.057 62 T HA 0.256 4.606 4.350 0.000 0.000 0.254 62 T C 1.192 175.853 174.700 -0.066 0.000 1.094 62 T CA 0.587 62.449 62.100 -0.396 0.000 1.088 62 T CB 0.133 68.614 68.868 -0.644 0.000 0.934 62 T HN 0.633 nan 8.240 nan 0.000 0.497 63 G N -0.134 108.660 108.800 -0.009 0.000 2.238 63 G HA2 -0.271 3.690 3.960 0.000 0.000 0.217 63 G HA3 -0.271 3.690 3.960 0.000 0.000 0.217 63 G C 0.378 175.409 174.900 0.218 0.000 0.996 63 G CA 0.342 45.508 45.100 0.111 0.000 0.632 63 G HN 0.458 nan 8.290 nan 0.000 0.503 64 Y N 0.600 120.766 120.300 -0.223 0.000 2.697 64 Y HA 0.582 5.132 4.550 0.001 0.000 0.268 64 Y C 0.999 176.644 175.900 -0.425 0.000 1.092 64 Y CA 0.739 58.638 58.100 -0.335 0.000 1.304 64 Y CB 0.301 38.275 38.460 -0.810 0.000 1.446 64 Y HN 0.442 nan 8.280 nan 0.000 0.491 65 F N -1.043 118.753 119.950 -0.256 0.000 3.084 65 F HA 0.568 5.096 4.527 0.000 0.000 0.336 65 F C -1.252 174.495 175.800 -0.089 0.000 1.230 65 F CA -2.751 55.062 58.000 -0.313 0.000 0.993 65 F CB 0.029 38.724 39.000 -0.508 0.000 1.496 65 F HN -0.185 nan 8.300 nan 0.000 0.522 66 F N -0.069 120.062 119.950 0.301 0.000 2.495 66 F HA 0.791 5.318 4.527 0.000 0.000 0.327 66 F C -0.847 174.895 175.800 -0.096 0.000 1.103 66 F CA -0.858 57.132 58.000 -0.016 0.000 0.949 66 F CB 1.609 40.547 39.000 -0.104 0.000 1.142 66 F HN 0.565 nan 8.300 nan 0.000 0.457 67 Q N 1.861 121.564 119.800 -0.162 0.000 2.297 67 Q HA 0.765 5.106 4.340 0.000 0.000 0.269 67 Q C -1.563 174.384 176.000 -0.089 0.000 1.051 67 Q CA -1.454 54.211 55.803 -0.231 0.000 0.869 67 Q CB 3.022 31.599 28.738 -0.268 0.000 1.346 67 Q HN 0.693 nan 8.270 nan 0.000 0.457 68 V N 1.710 121.439 119.914 -0.309 0.000 2.409 68 V HA 0.250 4.370 4.120 0.000 0.000 0.290 68 V C -0.777 175.136 176.094 -0.303 0.000 1.017 68 V CA -0.682 61.356 62.300 -0.436 0.000 0.841 68 V CB 1.544 32.779 31.823 -0.980 0.000 1.003 68 V HN 0.664 nan 8.190 nan 0.000 0.426 69 E N 3.405 123.391 120.200 -0.356 0.000 2.249 69 E HA 0.652 5.003 4.350 0.000 0.000 0.280 69 E C -1.372 175.007 176.600 -0.368 0.000 1.016 69 E CA -0.139 56.042 56.400 -0.366 0.000 0.830 69 E CB 0.948 30.100 29.700 -0.913 0.000 1.081 69 E HN 0.403 nan 8.360 nan 0.000 0.395 70 F N 1.399 121.221 119.950 -0.213 0.000 2.556 70 F HA 0.273 4.800 4.527 0.000 0.000 0.327 70 F C 0.081 175.856 175.800 -0.042 0.000 1.059 70 F CA -1.092 56.853 58.000 -0.091 0.000 0.953 70 F CB 1.335 40.320 39.000 -0.026 0.000 1.227 70 F HN 0.303 nan 8.300 nan 0.000 0.478 71 D N 1.334 121.846 120.400 0.186 0.000 2.393 71 D HA 0.093 4.733 4.640 0.000 0.000 0.232 71 D C 0.165 176.587 176.300 0.203 0.000 1.192 71 D CA -0.180 53.908 54.000 0.148 0.000 0.882 71 D CB 0.296 41.164 40.800 0.114 0.000 1.038 71 D HN 0.478 nan 8.370 nan 0.000 0.499 72 D N 1.189 121.717 120.400 0.213 0.000 2.352 72 D HA -0.075 4.565 4.640 0.000 0.000 0.236 72 D C 0.911 177.379 176.300 0.280 0.000 1.148 72 D CA -0.036 54.137 54.000 0.287 0.000 0.844 72 D CB -0.174 40.899 40.800 0.455 0.000 0.933 72 D HN 0.191 nan 8.370 nan 0.000 0.507 73 S N -1.021 114.802 115.700 0.204 0.000 2.439 73 S HA -0.030 4.441 4.470 0.000 0.000 0.224 73 S C 1.112 175.797 174.600 0.141 0.000 1.029 73 S CA -0.346 57.959 58.200 0.174 0.000 0.946 73 S CB -0.766 62.512 63.200 0.131 0.000 0.797 73 S HN 0.328 nan 8.310 nan 0.000 0.504 74 C N 3.904 123.288 119.300 0.140 0.000 2.658 74 C HA 0.340 4.801 4.460 0.000 0.000 0.376 74 C C 1.771 176.833 174.990 0.120 0.000 1.202 74 C CA -0.425 58.663 59.018 0.117 0.000 1.435 74 C CB -1.612 26.206 27.740 0.129 0.000 2.076 74 C HN 0.610 nan 8.230 nan 0.000 0.569 75 E N 2.570 122.821 120.200 0.085 0.000 2.273 75 E HA -0.234 4.116 4.350 0.000 0.000 0.198 75 E C 1.554 178.173 176.600 0.031 0.000 1.002 75 E CA 2.105 58.547 56.400 0.070 0.000 0.828 75 E CB -0.055 29.646 29.700 0.002 0.000 0.747 75 E HN 0.886 nan 8.360 nan 0.000 0.491 76 D N -1.281 119.129 120.400 0.017 0.000 2.219 76 D HA -0.090 4.550 4.640 0.000 0.000 0.205 76 D C 0.560 176.908 176.300 0.080 0.000 0.970 76 D CA 0.695 54.686 54.000 -0.015 0.000 0.851 76 D CB -0.164 40.641 40.800 0.009 0.000 0.943 76 D HN -0.003 nan 8.370 nan 0.000 0.488 77 S N -0.745 115.059 115.700 0.174 0.000 2.452 77 S HA 0.612 5.082 4.470 0.000 0.000 0.284 77 S C 0.080 174.879 174.600 0.331 0.000 1.171 77 S CA 0.004 58.352 58.200 0.247 0.000 1.064 77 S CB 0.550 63.898 63.200 0.245 0.000 0.967 77 S HN 0.583 nan 8.310 nan 0.000 0.484 78 G N 3.731 112.744 108.800 0.355 0.000 2.452 78 G HA2 0.333 4.293 3.960 0.000 0.000 0.224 78 G HA3 0.333 4.293 3.960 0.000 0.000 0.224 78 G C -1.820 173.096 174.900 0.027 0.000 1.208 78 G CA -0.527 44.718 45.100 0.242 0.000 0.946 78 G HN 0.720 nan 8.290 nan 0.000 0.481 79 I N 0.664 121.107 120.570 -0.210 0.000 2.827 79 I HA 0.626 4.797 4.170 0.000 0.000 0.298 79 I C -0.323 175.698 176.117 -0.160 0.000 1.235 79 I CA -0.411 60.723 61.300 -0.276 0.000 1.021 79 I CB 2.411 40.047 38.000 -0.608 0.000 1.259 79 I HN 1.134 nan 8.210 nan 0.000 0.427 80 S N 3.170 118.807 115.700 -0.105 0.000 2.672 80 S HA 0.971 5.442 4.470 0.000 0.000 0.271 80 S C -0.294 174.259 174.600 -0.078 0.000 1.171 80 S CA -0.145 58.037 58.200 -0.031 0.000 0.817 80 S CB 1.487 64.730 63.200 0.072 0.000 1.150 80 S HN 1.699 nan 8.310 nan 0.000 0.478 81 G N -0.153 108.621 108.800 -0.043 0.000 2.568 81 G HA2 0.352 4.312 3.960 0.000 0.000 0.222 81 G HA3 0.352 4.312 3.960 0.000 0.000 0.222 81 G C 1.035 175.901 174.900 -0.056 0.000 1.321 81 G CA 0.666 45.740 45.100 -0.044 0.000 0.893 81 G HN 2.619 nan 8.290 nan 0.000 0.569 82 G N -0.242 108.545 108.800 -0.022 0.000 2.672 82 G HA2 -0.101 3.859 3.960 0.000 0.000 0.324 82 G HA3 -0.101 3.859 3.960 0.000 0.000 0.324 82 G C -0.333 174.581 174.900 0.023 0.000 1.286 82 G CA 1.927 47.042 45.100 0.026 0.000 1.004 82 G HN 1.604 nan 8.290 nan 0.000 0.548 83 P HA 0.314 nan 4.420 nan 0.000 0.261 83 P C 0.208 177.492 177.300 -0.027 0.000 1.352 83 P CA 0.082 63.182 63.100 0.000 0.000 0.891 83 P CB -0.082 31.631 31.700 0.020 0.000 1.383 84 L N -0.492 120.705 121.223 -0.044 0.000 2.289 84 L HA 0.480 4.820 4.340 0.000 0.000 0.285 84 L C 1.952 178.863 176.870 0.067 0.000 1.049 84 L CA -0.562 54.288 54.840 0.016 0.000 0.804 84 L CB 1.044 43.094 42.059 -0.015 0.000 1.195 84 L HN -0.131 nan 8.230 nan 0.000 0.428 85 G N 2.516 111.378 108.800 0.103 0.000 2.484 85 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 85 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 85 G C 0.489 175.419 174.900 0.050 0.000 1.130 85 G CA 0.278 45.416 45.100 0.063 0.000 0.784 85 G HN 0.781 nan 8.290 nan 0.000 0.543 86 N N -1.911 116.836 118.700 0.079 0.000 3.439 86 N HA 0.074 4.814 4.740 0.000 0.000 0.313 86 N C -1.440 174.126 175.510 0.093 0.000 1.598 86 N CA -0.746 52.327 53.050 0.040 0.000 0.830 86 N CB 0.479 38.947 38.487 -0.032 0.000 1.849 86 N HN 0.018 nan 8.380 nan 0.000 0.598 87 H N -0.366 118.664 119.070 -0.068 0.000 2.610 87 H HA 0.237 4.793 4.556 0.000 0.000 0.336 87 H C -1.234 174.006 175.328 -0.146 0.000 1.087 87 H CA 0.291 56.301 56.048 -0.063 0.000 1.405 87 H CB 0.498 30.200 29.762 -0.100 0.000 1.460 87 H HN 0.418 nan 8.280 nan 0.000 0.538 88 Y N 3.542 123.412 120.300 -0.717 0.000 2.350 88 Y HA 0.275 4.825 4.550 0.001 0.000 0.338 88 Y C 0.334 175.798 175.900 -0.727 0.000 0.961 88 Y CA -0.776 56.969 58.100 -0.591 0.000 1.100 88 Y CB 1.157 39.423 38.460 -0.323 0.000 1.179 88 Y HN 0.570 nan 8.280 nan 0.000 0.454 89 R N 2.433 122.591 120.500 -0.570 0.000 2.438 89 R HA 0.262 4.603 4.340 0.000 0.000 0.287 89 R C -0.820 175.520 176.300 0.067 0.000 1.077 89 R CA -0.685 55.233 56.100 -0.304 0.000 1.034 89 R CB 0.470 30.512 30.300 -0.431 0.000 0.993 89 R HN 0.530 nan 8.270 nan 0.000 0.459 90 L N 3.365 124.676 121.223 0.147 0.000 2.410 90 L HA 0.063 4.403 4.340 0.000 0.000 0.273 90 L C 0.743 177.601 176.870 -0.021 0.000 1.144 90 L CA 0.697 55.512 54.840 -0.043 0.000 0.863 90 L CB 0.812 42.737 42.059 -0.224 0.000 1.140 90 L HN 0.548 nan 8.230 nan 0.000 0.463 91 K N 2.712 123.082 120.400 -0.050 0.000 2.225 91 K HA 0.246 4.567 4.320 0.000 0.000 0.204 91 K C -0.391 176.166 176.600 -0.073 0.000 1.047 91 K CA 1.097 57.355 56.287 -0.047 0.000 0.970 91 K CB 0.394 32.735 32.500 -0.265 0.000 0.939 91 K HN 0.856 nan 8.250 nan 0.000 0.472 92 Q N -1.494 118.242 119.800 -0.107 0.000 2.738 92 Q HA 0.433 4.773 4.340 0.000 0.000 0.301 92 Q C -1.326 174.649 176.000 -0.042 0.000 0.901 92 Q CA -1.064 54.726 55.803 -0.020 0.000 0.756 92 Q CB 0.983 29.728 28.738 0.011 0.000 1.463 92 Q HN 0.051 nan 8.270 nan 0.000 0.432 93 F N -1.502 118.384 119.950 -0.108 0.000 2.608 93 F HA 0.873 5.400 4.527 0.000 0.000 0.309 93 F C -1.008 174.592 175.800 -0.334 0.000 1.103 93 F CA -0.643 57.164 58.000 -0.320 0.000 0.954 93 F CB 1.740 40.507 39.000 -0.388 0.000 1.267 93 F HN 0.834 nan 8.300 nan 0.000 0.444 94 H N 0.030 118.900 119.070 -0.333 0.000 2.960 94 H HA 0.732 5.288 4.556 0.000 0.000 0.303 94 H C -2.075 172.816 175.328 -0.728 0.000 1.412 94 H CA -1.174 54.466 56.048 -0.680 0.000 1.227 94 H CB 2.154 31.165 29.762 -1.252 0.000 1.912 94 H HN 0.635 nan 8.280 nan 0.000 0.583 95 F N -0.652 119.004 119.950 -0.490 0.000 2.629 95 F HA 0.474 5.001 4.527 0.001 0.000 0.316 95 F C 0.081 175.818 175.800 -0.106 0.000 1.081 95 F CA -0.679 57.249 58.000 -0.120 0.000 0.954 95 F CB 1.982 41.029 39.000 0.078 0.000 1.337 95 F HN 0.441 nan 8.300 nan 0.000 0.474 96 H N -0.466 118.873 119.070 0.448 0.000 2.821 96 H HA 0.482 5.039 4.556 0.000 0.000 0.373 96 H C -1.460 174.211 175.328 0.571 0.000 1.165 96 H CA -0.885 55.341 56.048 0.297 0.000 1.154 96 H CB 2.728 32.594 29.762 0.172 0.000 1.765 96 H HN 0.808 nan 8.280 nan 0.000 0.549 97 W N 0.425 121.943 121.300 0.362 0.000 2.895 97 W HA 0.628 5.288 4.660 0.000 0.000 0.377 97 W C -1.220 175.483 176.519 0.306 0.000 1.191 97 W CA -1.163 56.348 57.345 0.277 0.000 1.179 97 W CB 0.499 30.089 29.460 0.217 0.000 1.469 97 W HN 0.761 nan 8.180 nan 0.000 0.577 98 G N -0.818 108.211 108.800 0.382 0.000 2.788 98 G HA2 0.549 4.509 3.960 0.000 0.000 0.293 98 G HA3 0.549 4.509 3.960 0.000 0.000 0.293 98 G C 0.059 174.995 174.900 0.061 0.000 1.305 98 G CA -0.545 44.664 45.100 0.182 0.000 1.005 98 G HN 1.220 nan 8.290 nan 0.000 0.496 99 A N -1.046 121.739 122.820 -0.058 0.000 2.067 99 A HA 0.350 4.670 4.320 0.000 0.000 0.219 99 A C 1.514 178.946 177.584 -0.254 0.000 1.158 99 A CA 2.024 54.038 52.037 -0.040 0.000 0.661 99 A CB -0.654 18.418 19.000 0.120 0.000 0.801 99 A HN 1.306 nan 8.150 nan 0.000 0.452 100 T N -5.512 108.655 114.554 -0.646 0.000 2.804 100 T HA 0.452 4.803 4.350 0.000 0.000 0.290 100 T C -0.257 174.177 174.700 -0.443 0.000 1.099 100 T CA -0.227 61.559 62.100 -0.522 0.000 1.011 100 T CB 1.041 69.531 68.868 -0.630 0.000 1.291 100 T HN -0.055 nan 8.240 nan 0.000 0.523 101 D N -0.086 120.159 120.400 -0.260 0.000 2.347 101 D HA 0.046 4.686 4.640 0.000 0.000 0.213 101 D C 1.564 177.795 176.300 -0.114 0.000 0.985 101 D CA 0.530 54.441 54.000 -0.148 0.000 0.879 101 D CB 0.174 40.928 40.800 -0.077 0.000 0.919 101 D HN 0.637 nan 8.370 nan 0.000 0.526 102 E N -0.489 119.621 120.200 -0.149 0.000 2.274 102 E HA -0.043 4.307 4.350 0.000 0.000 0.194 102 E C 0.266 176.965 176.600 0.166 0.000 0.996 102 E CA 0.485 56.913 56.400 0.046 0.000 0.840 102 E CB 0.325 30.157 29.700 0.219 0.000 0.772 102 E HN 0.352 nan 8.360 nan 0.000 0.491 103 W N -2.642 118.643 121.300 -0.025 0.000 3.025 103 W HA 0.568 5.228 4.660 0.000 0.000 0.343 103 W C 0.177 176.665 176.519 -0.052 0.000 1.246 103 W CA -0.318 56.967 57.345 -0.100 0.000 1.178 103 W CB 0.427 29.802 29.460 -0.141 0.000 1.463 103 W HN -0.123 nan 8.180 nan 0.000 0.578 104 G N 0.098 108.935 108.800 0.061 0.000 3.609 104 G HA2 0.084 4.044 3.960 0.000 0.000 0.219 104 G HA3 0.084 4.044 3.960 0.000 0.000 0.219 104 G C 0.063 175.010 174.900 0.078 0.000 0.951 104 G CA 0.022 45.175 45.100 0.087 0.000 0.867 104 G HN 1.131 nan 8.290 nan 0.000 0.478 105 S N 0.543 116.306 115.700 0.106 0.000 2.585 105 S HA 0.506 4.977 4.470 0.000 0.000 0.273 105 S C 0.885 175.547 174.600 0.104 0.000 1.339 105 S CA 0.571 58.912 58.200 0.235 0.000 1.028 105 S CB 1.978 65.457 63.200 0.465 0.000 0.906 105 S HN 0.335 nan 8.310 nan 0.000 0.528 106 E N 0.769 121.075 120.200 0.178 0.000 2.042 106 E HA -0.008 4.342 4.350 0.000 0.000 0.189 106 E C 0.300 176.921 176.600 0.036 0.000 0.974 106 E CA 0.609 57.060 56.400 0.085 0.000 0.806 106 E CB -0.161 29.535 29.700 -0.005 0.000 0.769 106 E HN 0.711 nan 8.360 nan 0.000 0.451 107 H N -0.139 119.036 119.070 0.175 0.000 2.547 107 H HA 0.466 5.022 4.556 0.000 0.000 0.362 107 H C -0.421 175.060 175.328 0.254 0.000 1.181 107 H CA -0.121 56.043 56.048 0.193 0.000 1.376 107 H CB 1.386 31.322 29.762 0.290 0.000 1.488 107 H HN 0.094 nan 8.280 nan 0.000 0.583 108 A N 1.721 124.676 122.820 0.226 0.000 2.413 108 A HA 0.517 4.837 4.320 0.000 0.000 0.307 108 A C -0.929 176.686 177.584 0.051 0.000 1.087 108 A CA -0.629 51.457 52.037 0.083 0.000 0.750 108 A CB 1.489 20.485 19.000 -0.008 0.000 1.296 108 A HN 0.398 nan 8.150 nan 0.000 0.423 109 V N 2.460 122.395 119.914 0.035 0.000 2.376 109 V HA 0.386 4.506 4.120 0.000 0.000 0.287 109 V C -0.590 175.590 176.094 0.144 0.000 1.015 109 V CA -0.252 62.073 62.300 0.042 0.000 0.834 109 V CB 0.835 32.729 31.823 0.119 0.000 1.001 109 V HN 0.998 nan 8.190 nan 0.000 0.428 110 D N 4.269 124.746 120.400 0.128 0.000 2.800 110 D HA -0.181 4.459 4.640 0.000 0.000 0.232 110 D C 1.318 177.665 176.300 0.078 0.000 1.137 110 D CA 1.656 55.744 54.000 0.148 0.000 0.718 110 D CB -1.080 39.839 40.800 0.199 0.000 1.084 110 D HN 1.398 nan 8.370 nan 0.000 0.432 111 G N 0.201 109.023 108.800 0.037 0.000 2.155 111 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 111 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 111 G C 0.060 174.964 174.900 0.006 0.000 0.983 111 G CA 0.665 45.770 45.100 0.007 0.000 0.676 111 G HN 0.815 nan 8.290 nan 0.000 0.528 112 H N 1.100 120.118 119.070 -0.086 0.000 2.476 112 H HA 0.593 5.149 4.556 0.000 0.000 0.328 112 H C 0.253 175.425 175.328 -0.259 0.000 1.073 112 H CA 0.534 56.475 56.048 -0.178 0.000 1.229 112 H CB 1.155 30.779 29.762 -0.230 0.000 1.432 112 H HN 0.266 nan 8.280 nan 0.000 0.477 113 T N 2.927 116.954 114.554 -0.877 0.000 2.902 113 T HA 0.348 4.699 4.350 0.000 0.000 0.283 113 T C -0.435 173.737 174.700 -0.879 0.000 1.009 113 T CA -0.659 61.072 62.100 -0.614 0.000 1.051 113 T CB 1.040 69.758 68.868 -0.249 0.000 0.999 113 T HN 0.385 nan 8.240 nan 0.000 0.474 114 Y N 1.843 122.010 120.300 -0.221 0.000 2.453 114 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 114 Y C -1.263 174.670 175.900 0.055 0.000 1.186 114 Y CA -2.488 55.601 58.100 -0.018 0.000 1.200 114 Y CB 1.265 39.819 38.460 0.157 0.000 1.247 114 Y HN 0.418 nan 8.280 nan 0.000 0.482 115 P HA -0.061 nan 4.420 nan 0.000 0.223 115 P C -0.215 177.209 177.300 0.207 0.000 1.144 115 P CA 1.518 64.694 63.100 0.126 0.000 0.783 115 P CB 0.506 32.245 31.700 0.064 0.000 0.771 116 A N -1.387 121.616 122.820 0.304 0.000 2.536 116 A HA 0.647 4.967 4.320 0.000 0.000 0.293 116 A C -1.639 176.188 177.584 0.405 0.000 1.119 116 A CA -0.553 51.711 52.037 0.379 0.000 0.654 116 A CB 1.215 20.415 19.000 0.333 0.000 1.291 116 A HN -0.046 nan 8.150 nan 0.000 0.439 117 E N -0.241 120.208 120.200 0.416 0.000 2.406 117 E HA 0.438 4.788 4.350 0.000 0.000 0.297 117 E C -2.083 174.629 176.600 0.186 0.000 0.917 117 E CA -0.581 55.988 56.400 0.283 0.000 0.795 117 E CB 1.478 31.333 29.700 0.258 0.000 1.285 117 E HN 0.930 nan 8.360 nan 0.000 0.400 118 L N 4.210 125.453 121.223 0.034 0.000 2.357 118 L HA 0.487 4.827 4.340 0.000 0.000 0.273 118 L C -1.330 175.506 176.870 -0.058 0.000 1.080 118 L CA 0.039 54.698 54.840 -0.302 0.000 0.803 118 L CB 1.090 42.872 42.059 -0.461 0.000 1.174 118 L HN 0.638 nan 8.230 nan 0.000 0.443 119 H N 5.698 124.478 119.070 -0.483 0.000 2.906 119 H HA 0.383 4.940 4.556 0.001 0.000 0.324 119 H C -1.222 173.788 175.328 -0.530 0.000 0.973 119 H CA -1.094 54.685 56.048 -0.448 0.000 1.321 119 H CB 1.386 30.862 29.762 -0.477 0.000 1.535 119 H HN 0.360 nan 8.280 nan 0.000 0.518 120 L N 4.631 125.686 121.223 -0.280 0.000 2.260 120 L HA 0.184 4.525 4.340 0.000 0.000 0.289 120 L C 0.279 176.912 176.870 -0.396 0.000 1.057 120 L CA -0.401 54.235 54.840 -0.340 0.000 0.811 120 L CB 1.132 43.026 42.059 -0.276 0.000 1.184 120 L HN 0.364 nan 8.230 nan 0.000 0.429 121 V N 4.028 123.716 119.914 -0.376 0.000 2.394 121 V HA 0.540 4.661 4.120 0.000 0.000 0.282 121 V C -0.614 175.330 176.094 -0.250 0.000 1.031 121 V CA -0.281 61.891 62.300 -0.213 0.000 0.881 121 V CB 1.256 33.102 31.823 0.039 0.000 0.982 121 V HN 0.835 nan 8.190 nan 0.000 0.451 122 H N 6.235 125.345 119.070 0.066 0.000 2.679 122 H HA 0.766 5.322 4.556 0.000 0.000 0.367 122 H C -0.619 174.941 175.328 0.386 0.000 1.162 122 H CA -0.326 55.822 56.048 0.167 0.000 1.181 122 H CB 1.542 31.318 29.762 0.023 0.000 1.693 122 H HN 0.928 nan 8.280 nan 0.000 0.538 123 W N 1.038 122.564 121.300 0.377 0.000 2.864 123 W HA 0.395 5.055 4.660 0.000 0.000 0.343 123 W C -0.821 175.743 176.519 0.074 0.000 1.109 123 W CA -0.981 56.554 57.345 0.318 0.000 1.192 123 W CB 1.039 30.660 29.460 0.267 0.000 1.426 123 W HN 0.462 nan 8.180 nan 0.000 0.529 124 N N 2.209 120.876 118.700 -0.055 0.000 2.434 124 N HA -0.036 4.705 4.740 0.000 0.000 0.273 124 N C 1.199 176.504 175.510 -0.342 0.000 1.210 124 N CA 0.589 53.247 53.050 -0.653 0.000 0.992 124 N CB 0.647 38.978 38.487 -0.260 0.000 1.355 124 N HN 0.459 nan 8.380 nan 0.000 0.495 125 S N 0.928 116.185 115.700 -0.739 0.000 2.474 125 S HA -0.139 4.332 4.470 0.000 0.000 0.235 125 S C 1.728 176.204 174.600 -0.207 0.000 0.997 125 S CA 1.327 59.150 58.200 -0.628 0.000 0.949 125 S CB -0.315 62.464 63.200 -0.701 0.000 0.766 125 S HN 0.645 nan 8.310 nan 0.000 0.517 126 T N -1.016 113.420 114.554 -0.197 0.000 3.010 126 T HA 0.267 4.617 4.350 0.000 0.000 0.252 126 T C 1.602 176.241 174.700 -0.102 0.000 1.047 126 T CA 0.312 62.343 62.100 -0.115 0.000 1.140 126 T CB -0.175 68.625 68.868 -0.113 0.000 0.885 126 T HN 0.168 nan 8.240 nan 0.000 0.464 127 K N 0.222 120.548 120.400 -0.123 0.000 2.186 127 K HA 0.304 4.624 4.320 0.000 0.000 0.202 127 K C -0.425 175.894 176.600 -0.469 0.000 1.052 127 K CA 0.507 56.639 56.287 -0.258 0.000 0.965 127 K CB -0.063 32.299 32.500 -0.229 0.000 0.746 127 K HN 0.513 nan 8.250 nan 0.000 0.457 128 Y N -0.063 120.301 120.300 0.107 0.000 2.409 128 Y HA 0.220 4.770 4.550 0.001 0.000 0.343 128 Y C 1.254 177.355 175.900 0.336 0.000 0.973 128 Y CA -0.917 57.305 58.100 0.203 0.000 1.064 128 Y CB 1.857 40.462 38.460 0.243 0.000 1.207 128 Y HN -0.048 nan 8.280 nan 0.000 0.452 129 E N 1.807 122.204 120.200 0.328 0.000 2.150 129 E HA -0.153 4.197 4.350 0.000 0.000 0.193 129 E C 0.077 176.855 176.600 0.296 0.000 0.985 129 E CA 0.938 57.501 56.400 0.271 0.000 0.814 129 E CB 0.265 30.051 29.700 0.143 0.000 0.752 129 E HN 0.757 nan 8.360 nan 0.000 0.466 130 N N -2.203 116.550 118.700 0.088 0.000 2.853 130 N HA -0.093 4.647 4.740 0.000 0.000 0.258 130 N C -0.069 174.901 175.510 -0.901 0.000 1.444 130 N CA -0.573 52.220 53.050 -0.427 0.000 0.837 130 N CB 0.073 38.451 38.487 -0.181 0.000 1.489 130 N HN -0.061 nan 8.380 nan 0.000 0.529 131 Y N 0.836 120.312 120.300 -1.373 0.000 2.293 131 Y HA 0.040 4.590 4.550 0.000 0.000 0.291 131 Y C 1.952 177.570 175.900 -0.471 0.000 1.137 131 Y CA 1.836 59.262 58.100 -1.123 0.000 1.202 131 Y CB 0.066 37.933 38.460 -0.988 0.000 0.990 131 Y HN 0.597 nan 8.280 nan 0.000 0.537 132 K N 0.599 120.834 120.400 -0.275 0.000 2.026 132 K HA -0.137 4.184 4.320 0.000 0.000 0.208 132 K C 2.023 178.465 176.600 -0.263 0.000 1.048 132 K CA 1.414 57.571 56.287 -0.217 0.000 0.929 132 K CB -0.164 32.288 32.500 -0.081 0.000 0.713 132 K HN 0.029 nan 8.250 nan 0.000 0.439 133 K N -0.351 119.926 120.400 -0.205 0.000 2.305 133 K HA 0.145 4.465 4.320 0.000 0.000 0.199 133 K C 1.842 178.194 176.600 -0.414 0.000 1.047 133 K CA 0.848 57.047 56.287 -0.146 0.000 0.976 133 K CB 0.093 32.632 32.500 0.066 0.000 0.765 133 K HN 0.142 nan 8.250 nan 0.000 0.474 134 A N 0.772 123.285 122.820 -0.513 0.000 1.873 134 A HA -0.113 4.207 4.320 0.000 0.000 0.215 134 A C 2.249 179.457 177.584 -0.627 0.000 1.186 134 A CA 1.894 53.448 52.037 -0.804 0.000 0.616 134 A CB -0.564 18.363 19.000 -0.121 0.000 0.823 134 A HN 0.245 nan 8.150 nan 0.000 0.442 135 S N -0.473 114.890 115.700 -0.562 0.000 2.407 135 S HA -0.177 4.293 4.470 0.000 0.000 0.235 135 S C 1.656 176.087 174.600 -0.282 0.000 1.036 135 S CA 1.848 59.774 58.200 -0.457 0.000 1.013 135 S CB -0.524 62.345 63.200 -0.551 0.000 0.820 135 S HN 0.958 nan 8.310 nan 0.000 0.476 136 V N -1.910 117.838 119.914 -0.277 0.000 3.605 136 V HA 0.478 4.598 4.120 0.000 0.000 0.284 136 V C 0.968 176.980 176.094 -0.137 0.000 1.386 136 V CA 0.107 62.311 62.300 -0.160 0.000 1.053 136 V CB -0.515 31.246 31.823 -0.103 0.000 0.857 136 V HN 0.278 nan 8.190 nan 0.000 0.436 137 G N 0.186 108.819 108.800 -0.279 0.000 2.547 137 G HA2 0.485 4.446 3.960 0.000 0.000 0.291 137 G HA3 0.485 4.446 3.960 0.000 0.000 0.291 137 G C -0.689 174.213 174.900 0.003 0.000 1.211 137 G CA -0.368 44.668 45.100 -0.106 0.000 0.950 137 G HN 0.297 nan 8.290 nan 0.000 0.504 138 E N 0.393 120.704 120.200 0.185 0.000 2.373 138 E HA 0.114 4.465 4.350 0.000 0.000 0.267 138 E C 0.406 177.139 176.600 0.222 0.000 1.032 138 E CA 0.031 56.525 56.400 0.156 0.000 0.889 138 E CB 0.253 30.040 29.700 0.145 0.000 0.984 138 E HN 0.422 nan 8.360 nan 0.000 0.425 139 N N 2.410 121.206 118.700 0.160 0.000 2.716 139 N HA -0.203 4.538 4.740 0.000 0.000 0.250 139 N C 0.619 176.311 175.510 0.303 0.000 1.033 139 N CA 1.004 54.181 53.050 0.212 0.000 0.727 139 N CB -1.260 37.360 38.487 0.221 0.000 0.950 139 N HN 0.627 nan 8.380 nan 0.000 0.541 140 G N -1.293 107.580 108.800 0.122 0.000 2.603 140 G HA2 0.331 4.292 3.960 0.000 0.000 0.214 140 G HA3 0.331 4.292 3.960 0.000 0.000 0.214 140 G C 0.520 175.523 174.900 0.171 0.000 1.140 140 G CA 0.322 45.387 45.100 -0.060 0.000 0.800 140 G HN 0.320 nan 8.290 nan 0.000 0.533 141 L N -0.998 120.333 121.223 0.179 0.000 2.409 141 L HA 0.772 5.113 4.340 0.000 0.000 0.255 141 L C -0.946 175.847 176.870 -0.128 0.000 1.027 141 L CA -1.300 53.642 54.840 0.171 0.000 0.834 141 L CB 2.467 44.526 42.059 0.000 0.000 1.426 141 L HN -0.049 nan 8.230 nan 0.000 0.411 142 A N 1.202 123.849 122.820 -0.288 0.000 2.375 142 A HA 0.804 5.124 4.320 0.000 0.000 0.295 142 A C -1.279 176.104 177.584 -0.335 0.000 1.066 142 A CA -0.467 51.226 52.037 -0.573 0.000 0.722 142 A CB 1.632 19.984 19.000 -1.079 0.000 1.206 142 A HN 0.326 nan 8.150 nan 0.000 0.435 143 V N 4.095 123.689 119.914 -0.533 0.000 2.540 143 V HA 0.438 4.559 4.120 0.000 0.000 0.302 143 V C -0.159 175.666 176.094 -0.448 0.000 1.035 143 V CA -0.400 61.583 62.300 -0.530 0.000 0.873 143 V CB 1.695 32.881 31.823 -1.061 0.000 0.992 143 V HN 0.797 nan 8.190 nan 0.000 0.428 144 I N 3.334 123.761 120.570 -0.238 0.000 2.428 144 I HA 0.599 4.770 4.170 0.000 0.000 0.296 144 I C 0.770 176.775 176.117 -0.186 0.000 0.985 144 I CA -0.131 61.055 61.300 -0.190 0.000 1.260 144 I CB 1.727 39.664 38.000 -0.105 0.000 1.389 144 I HN 0.744 nan 8.210 nan 0.000 0.484 145 G N 5.215 113.928 108.800 -0.145 0.000 2.478 145 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 145 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 145 G C -1.140 173.601 174.900 -0.266 0.000 1.259 145 G CA -0.270 44.745 45.100 -0.141 0.000 0.933 145 G HN 0.340 nan 8.290 nan 0.000 0.478 146 V N 2.979 122.757 119.914 -0.227 0.000 2.444 146 V HA 0.431 4.551 4.120 0.000 0.000 0.294 146 V C -0.658 175.296 176.094 -0.233 0.000 1.022 146 V CA -0.806 61.353 62.300 -0.234 0.000 0.850 146 V CB 1.054 32.811 31.823 -0.110 0.000 0.992 146 V HN 0.592 nan 8.190 nan 0.000 0.426 147 F N 4.705 124.629 119.950 -0.042 0.000 2.418 147 F HA 0.516 5.044 4.527 0.000 0.000 0.341 147 F C 0.356 176.122 175.800 -0.056 0.000 1.120 147 F CA -0.455 57.463 58.000 -0.137 0.000 1.232 147 F CB 0.588 39.191 39.000 -0.662 0.000 1.175 147 F HN 0.170 nan 8.300 nan 0.000 0.569 148 L N 3.146 124.512 121.223 0.239 0.000 2.346 148 L HA 0.558 4.898 4.340 0.000 0.000 0.276 148 L C -0.428 176.585 176.870 0.238 0.000 1.006 148 L CA -0.932 54.028 54.840 0.200 0.000 0.817 148 L CB 2.026 44.198 42.059 0.189 0.000 1.272 148 L HN 0.670 nan 8.230 nan 0.000 0.421 149 K N 2.350 122.873 120.400 0.205 0.000 2.444 149 K HA 0.597 4.917 4.320 0.000 0.000 0.252 149 K C -1.376 175.307 176.600 0.138 0.000 0.993 149 K CA -0.974 55.456 56.287 0.239 0.000 0.847 149 K CB 1.984 34.675 32.500 0.319 0.000 1.340 149 K HN 0.195 nan 8.250 nan 0.000 0.446 150 L N 1.528 122.817 121.223 0.110 0.000 2.397 150 L HA 0.470 4.810 4.340 0.000 0.000 0.271 150 L C 0.921 177.832 176.870 0.069 0.000 1.148 150 L CA 0.982 55.859 54.840 0.062 0.000 0.825 150 L CB 0.341 42.423 42.059 0.037 0.000 1.117 150 L HN 1.156 nan 8.230 nan 0.000 0.456 151 G N 1.523 110.358 108.800 0.058 0.000 2.725 151 G HA2 0.449 4.409 3.960 0.000 0.000 0.098 151 G HA3 0.449 4.409 3.960 0.000 0.000 0.098 151 G C -0.894 174.041 174.900 0.059 0.000 1.188 151 G CA 0.206 45.341 45.100 0.058 0.000 1.237 151 G HN 0.768 nan 8.290 nan 0.000 0.596 152 A N -0.066 122.790 122.820 0.061 0.000 2.346 152 A HA 0.546 4.867 4.320 0.000 0.000 0.252 152 A C 0.358 177.998 177.584 0.095 0.000 1.089 152 A CA -0.089 51.991 52.037 0.072 0.000 0.797 152 A CB -0.159 18.870 19.000 0.049 0.000 1.047 152 A HN 0.849 nan 8.150 nan 0.000 0.494 153 H N 0.252 119.349 119.070 0.046 0.000 2.764 153 H HA 0.094 4.651 4.556 0.001 0.000 0.341 153 H C -0.706 174.690 175.328 0.114 0.000 1.072 153 H CA 0.650 56.738 56.048 0.067 0.000 1.444 153 H CB 0.150 29.939 29.762 0.045 0.000 1.458 153 H HN 0.769 nan 8.280 nan 0.000 0.572 154 H N 4.493 123.203 119.070 -0.599 0.000 2.581 154 H HA 0.057 4.613 4.556 0.000 0.000 0.308 154 H C 0.605 175.699 175.328 -0.390 0.000 1.040 154 H CA -0.827 55.020 56.048 -0.335 0.000 1.231 154 H CB 0.926 30.602 29.762 -0.144 0.000 1.396 154 H HN 0.680 nan 8.280 nan 0.000 0.467 155 Q N 3.448 123.246 119.800 -0.003 0.000 2.014 155 Q HA -0.204 4.136 4.340 0.000 0.000 0.207 155 Q C 2.226 178.367 176.000 0.234 0.000 0.993 155 Q CA 2.335 58.212 55.803 0.125 0.000 0.850 155 Q CB -0.506 28.290 28.738 0.097 0.000 0.916 155 Q HN 0.835 nan 8.270 nan 0.000 0.417 156 A N 0.208 123.236 122.820 0.348 0.000 1.933 156 A HA -0.151 4.169 4.320 0.000 0.000 0.218 156 A C 2.061 179.900 177.584 0.426 0.000 1.175 156 A CA 1.208 53.462 52.037 0.362 0.000 0.628 156 A CB -0.779 18.395 19.000 0.291 0.000 0.814 156 A HN 0.411 nan 8.150 nan 0.000 0.444 157 L N -0.891 120.486 121.223 0.257 0.000 2.079 157 L HA -0.240 4.101 4.340 0.000 0.000 0.210 157 L C 2.743 179.693 176.870 0.133 0.000 1.081 157 L CA 2.281 57.188 54.840 0.112 0.000 0.752 157 L CB -0.384 41.572 42.059 -0.172 0.000 0.896 157 L HN 0.509 nan 8.230 nan 0.000 0.433 158 Q N 0.517 120.394 119.800 0.130 0.000 2.181 158 Q HA -0.252 4.088 4.340 0.000 0.000 0.205 158 Q C 2.005 178.075 176.000 0.115 0.000 0.980 158 Q CA 1.745 57.631 55.803 0.138 0.000 0.862 158 Q CB -0.041 28.829 28.738 0.219 0.000 0.905 158 Q HN 0.372 nan 8.270 nan 0.000 0.429 159 K N -0.881 119.617 120.400 0.164 0.000 2.152 159 K HA -0.151 4.169 4.320 0.000 0.000 0.206 159 K C 1.594 178.184 176.600 -0.017 0.000 1.048 159 K CA 1.113 57.472 56.287 0.121 0.000 0.933 159 K CB -0.023 32.636 32.500 0.265 0.000 0.721 159 K HN 0.172 nan 8.250 nan 0.000 0.447 160 L N 0.026 121.211 121.223 -0.063 0.000 2.102 160 L HA -0.081 4.259 4.340 0.000 0.000 0.202 160 L C 2.211 178.954 176.870 -0.211 0.000 1.076 160 L CA 1.127 55.858 54.840 -0.181 0.000 0.761 160 L CB -0.828 41.155 42.059 -0.127 0.000 0.921 160 L HN -0.117 nan 8.230 nan 0.000 0.444 161 V N 0.137 119.986 119.914 -0.109 0.000 2.370 161 V HA -0.335 3.785 4.120 0.000 0.000 0.252 161 V C 2.154 178.181 176.094 -0.111 0.000 1.068 161 V CA 1.880 64.125 62.300 -0.092 0.000 1.061 161 V CB -0.600 31.243 31.823 0.033 0.000 0.656 161 V HN 0.408 nan 8.190 nan 0.000 0.455 162 D N -0.028 120.332 120.400 -0.067 0.000 2.218 162 D HA -0.102 4.538 4.640 0.000 0.000 0.204 162 D C 1.849 178.093 176.300 -0.093 0.000 0.976 162 D CA 1.667 55.633 54.000 -0.057 0.000 0.853 162 D CB -0.010 40.781 40.800 -0.015 0.000 0.939 162 D HN 0.578 nan 8.370 nan 0.000 0.481 163 V N -2.201 117.627 119.914 -0.144 0.000 3.621 163 V HA 0.106 4.226 4.120 0.000 0.000 0.285 163 V C 1.880 177.851 176.094 -0.204 0.000 1.346 163 V CA -0.028 62.183 62.300 -0.148 0.000 1.104 163 V CB -0.019 31.723 31.823 -0.135 0.000 0.913 163 V HN -0.097 nan 8.190 nan 0.000 0.432 164 L N 1.800 122.856 121.223 -0.279 0.000 2.081 164 L HA 0.012 4.352 4.340 0.000 0.000 0.212 164 L C 0.318 177.054 176.870 -0.225 0.000 1.080 164 L CA 2.339 56.970 54.840 -0.349 0.000 0.754 164 L CB -1.862 39.941 42.059 -0.428 0.000 0.893 164 L HN 0.357 nan 8.230 nan 0.000 0.433 165 P HA -0.155 nan 4.420 nan 0.000 0.223 165 P C 0.631 177.880 177.300 -0.086 0.000 1.144 165 P CA 1.105 64.139 63.100 -0.111 0.000 0.783 165 P CB 0.096 31.748 31.700 -0.080 0.000 0.771 166 E N -0.743 119.405 120.200 -0.087 0.000 2.474 166 E HA 0.095 4.446 4.350 0.000 0.000 0.195 166 E C 0.994 177.572 176.600 -0.036 0.000 1.039 166 E CA -0.021 56.350 56.400 -0.047 0.000 0.881 166 E CB 0.221 29.897 29.700 -0.041 0.000 0.970 166 E HN 0.128 nan 8.360 nan 0.000 0.486 167 V N 0.858 120.725 119.914 -0.079 0.000 2.925 167 V HA 0.154 4.274 4.120 0.000 0.000 0.361 167 V C 1.537 177.581 176.094 -0.084 0.000 1.361 167 V CA -0.124 62.145 62.300 -0.051 0.000 1.184 167 V CB 0.062 31.845 31.823 -0.068 0.000 1.245 167 V HN 0.014 nan 8.190 nan 0.000 0.575 168 R N -0.147 120.273 120.500 -0.134 0.000 2.152 168 R HA -0.043 4.298 4.340 0.000 0.000 0.232 168 R C 0.264 176.375 176.300 -0.316 0.000 1.117 168 R CA 1.125 57.077 56.100 -0.248 0.000 0.981 168 R CB 0.051 30.149 30.300 -0.337 0.000 0.870 168 R HN 0.650 nan 8.270 nan 0.000 0.451 169 H N -0.157 118.919 119.070 0.011 0.000 2.502 169 H HA 0.154 4.710 4.556 0.000 0.000 0.338 169 H C -0.562 174.801 175.328 0.058 0.000 1.155 169 H CA -0.814 55.254 56.048 0.033 0.000 1.237 169 H CB 1.203 30.985 29.762 0.033 0.000 1.534 169 H HN 0.028 nan 8.280 nan 0.000 0.523 170 K N 1.562 122.079 120.400 0.196 0.000 2.436 170 K HA -0.047 4.274 4.320 0.000 0.000 0.275 170 K C -0.582 176.135 176.600 0.195 0.000 0.999 170 K CA 0.028 56.417 56.287 0.170 0.000 0.980 170 K CB 0.435 33.029 32.500 0.157 0.000 0.919 170 K HN 0.732 nan 8.250 nan 0.000 0.484 171 D N -0.303 120.251 120.400 0.257 0.000 2.911 171 D HA -0.136 4.505 4.640 0.000 0.000 0.199 171 D C -0.685 175.761 176.300 0.243 0.000 1.041 171 D CA 1.400 55.577 54.000 0.296 0.000 1.013 171 D CB -1.352 39.555 40.800 0.178 0.000 1.093 171 D HN 0.758 nan 8.370 nan 0.000 0.431 172 T N 0.905 115.598 114.554 0.230 0.000 2.897 172 T HA 0.419 4.769 4.350 0.000 0.000 0.294 172 T C 0.473 175.297 174.700 0.207 0.000 1.004 172 T CA -0.115 62.084 62.100 0.167 0.000 1.106 172 T CB 1.602 70.557 68.868 0.145 0.000 0.949 172 T HN -0.005 nan 8.240 nan 0.000 0.520 173 Q N 0.888 120.757 119.800 0.116 0.000 2.416 173 Q HA 0.829 5.169 4.340 0.000 0.000 0.279 173 Q C -1.235 174.805 176.000 0.066 0.000 1.101 173 Q CA -0.847 55.031 55.803 0.125 0.000 0.830 173 Q CB 2.042 30.753 28.738 -0.045 0.000 1.402 173 Q HN 0.413 nan 8.270 nan 0.000 0.445 174 V N -0.155 119.813 119.914 0.090 0.000 2.932 174 V HA 0.827 4.947 4.120 0.000 0.000 0.307 174 V C -1.004 175.130 176.094 0.068 0.000 1.147 174 V CA -1.212 61.112 62.300 0.040 0.000 0.951 174 V CB 1.921 33.747 31.823 0.004 0.000 1.031 174 V HN 0.892 nan 8.190 nan 0.000 0.426 175 A N 5.261 128.100 122.820 0.031 0.000 2.340 175 A HA 0.844 5.165 4.320 0.000 0.000 0.268 175 A C -0.294 177.298 177.584 0.014 0.000 1.100 175 A CA -0.237 51.825 52.037 0.042 0.000 0.803 175 A CB 0.582 19.590 19.000 0.014 0.000 1.043 175 A HN 0.703 nan 8.150 nan 0.000 0.488 176 M N 1.433 121.033 119.600 0.001 0.000 2.535 176 M HA 0.453 4.933 4.480 0.000 0.000 0.314 176 M C 0.675 176.959 176.300 -0.026 0.000 1.153 176 M CA -0.275 55.000 55.300 -0.042 0.000 0.924 176 M CB 1.788 34.318 32.600 -0.117 0.000 1.710 176 M HN 0.895 nan 8.290 nan 0.000 0.451 177 G N 1.859 110.662 108.800 0.004 0.000 2.606 177 G HA2 0.649 4.609 3.960 0.000 0.000 0.262 177 G HA3 0.649 4.609 3.960 0.000 0.000 0.262 177 G C -2.818 172.118 174.900 0.060 0.000 1.394 177 G CA -1.052 44.067 45.100 0.032 0.000 1.044 177 G HN 0.363 nan 8.290 nan 0.000 0.553 178 P HA 0.302 nan 4.420 nan 0.000 0.267 178 P C -1.311 176.138 177.300 0.247 0.000 1.205 178 P CA 0.357 63.535 63.100 0.131 0.000 0.765 178 P CB 0.406 32.169 31.700 0.106 0.000 0.828 179 F N 2.552 122.565 119.950 0.104 0.000 2.588 179 F HA 0.326 4.854 4.527 0.000 0.000 0.318 179 F C -1.136 174.840 175.800 0.293 0.000 1.155 179 F CA -0.913 57.196 58.000 0.182 0.000 0.967 179 F CB 1.711 40.828 39.000 0.196 0.000 1.236 179 F HN 0.102 nan 8.300 nan 0.000 0.455 180 D N 7.596 127.826 120.400 -0.284 0.000 2.373 180 D HA 0.427 5.068 4.640 0.000 0.000 0.227 180 D C -2.042 174.063 176.300 -0.326 0.000 1.091 180 D CA -2.446 51.479 54.000 -0.124 0.000 0.840 180 D CB 2.077 42.825 40.800 -0.086 0.000 1.060 180 D HN 0.196 nan 8.370 nan 0.000 0.502 181 P HA -0.098 nan 4.420 nan 0.000 0.221 181 P C 0.994 178.202 177.300 -0.152 0.000 1.145 181 P CA 0.750 63.665 63.100 -0.308 0.000 0.795 181 P CB 0.293 31.552 31.700 -0.735 0.000 0.775 182 S N -1.269 114.488 115.700 0.095 0.000 2.419 182 S HA -0.157 4.313 4.470 0.000 0.000 0.233 182 S C 1.804 176.401 174.600 -0.005 0.000 1.016 182 S CA 1.101 59.359 58.200 0.097 0.000 0.974 182 S CB -1.515 61.734 63.200 0.081 0.000 0.786 182 S HN 0.268 nan 8.310 nan 0.000 0.492 183 C N 1.320 120.581 119.300 -0.066 0.000 2.466 183 C HA 0.176 4.636 4.460 0.000 0.000 0.283 183 C C 2.108 177.153 174.990 0.092 0.000 1.472 183 C CA 0.296 59.295 59.018 -0.032 0.000 1.765 183 C CB -1.629 26.043 27.740 -0.113 0.000 1.724 183 C HN 0.555 nan 8.230 nan 0.000 0.560 184 L N -0.887 120.351 121.223 0.024 0.000 2.463 184 L HA 0.152 4.492 4.340 0.000 0.000 0.219 184 L C 1.190 178.097 176.870 0.062 0.000 1.088 184 L CA 0.289 55.163 54.840 0.057 0.000 0.849 184 L CB -0.256 41.746 42.059 -0.094 0.000 1.012 184 L HN 0.329 nan 8.230 nan 0.000 0.468 185 M N 1.067 120.677 119.600 0.016 0.000 2.202 185 M HA 0.237 4.717 4.480 0.000 0.000 0.316 185 M C -2.127 174.194 176.300 0.035 0.000 1.138 185 M CA -1.530 53.777 55.300 0.010 0.000 1.151 185 M CB 0.127 32.723 32.600 -0.007 0.000 1.422 185 M HN -0.228 nan 8.290 nan 0.000 0.471 186 P HA 0.250 nan 4.420 nan 0.000 0.281 186 P C -0.370 176.932 177.300 0.003 0.000 1.264 186 P CA -0.289 62.825 63.100 0.023 0.000 0.824 186 P CB 0.847 32.564 31.700 0.029 0.000 1.092 187 A N 1.089 123.906 122.820 -0.004 0.000 1.877 187 A HA -0.119 4.202 4.320 0.000 0.000 0.216 187 A C 1.338 178.913 177.584 -0.014 0.000 1.186 187 A CA 1.239 53.269 52.037 -0.013 0.000 0.620 187 A CB -1.178 17.812 19.000 -0.016 0.000 0.822 187 A HN 0.669 nan 8.150 nan 0.000 0.443 188 C N 1.901 121.191 119.300 -0.017 0.000 2.555 188 C HA 0.397 4.857 4.460 0.000 0.000 0.385 188 C C 1.093 176.070 174.990 -0.022 0.000 1.296 188 C CA -0.701 58.300 59.018 -0.029 0.000 1.757 188 C CB -0.943 26.768 27.740 -0.048 0.000 2.445 188 C HN 0.421 nan 8.230 nan 0.000 0.571 189 R N 3.424 123.921 120.500 -0.005 0.000 2.586 189 R HA 0.172 4.513 4.340 0.000 0.000 0.306 189 R C -0.288 176.075 176.300 0.105 0.000 1.079 189 R CA -0.186 55.938 56.100 0.038 0.000 1.083 189 R CB -0.419 29.903 30.300 0.037 0.000 1.306 189 R HN 0.730 nan 8.270 nan 0.000 0.567 190 D N 1.718 122.101 120.400 -0.027 0.000 2.414 190 D HA 0.121 4.761 4.640 0.000 0.000 0.242 190 D C 0.136 176.380 176.300 -0.094 0.000 1.129 190 D CA 0.530 54.446 54.000 -0.140 0.000 0.885 190 D CB 0.473 40.996 40.800 -0.461 0.000 1.198 190 D HN 0.138 nan 8.370 nan 0.000 0.437 191 Y N -1.201 119.038 120.300 -0.102 0.000 2.689 191 Y HA 0.660 5.211 4.550 0.000 0.000 0.333 191 Y C -1.249 174.644 175.900 -0.012 0.000 1.190 191 Y CA -1.413 56.647 58.100 -0.067 0.000 1.063 191 Y CB 1.096 39.561 38.460 0.009 0.000 1.294 191 Y HN 0.246 nan 8.280 nan 0.000 0.466 192 W N 0.341 121.834 121.300 0.322 0.000 2.736 192 W HA 0.642 5.303 4.660 0.000 0.000 0.355 192 W C -0.771 175.954 176.519 0.344 0.000 1.102 192 W CA -0.685 56.782 57.345 0.203 0.000 1.164 192 W CB 2.297 31.839 29.460 0.137 0.000 1.422 192 W HN 0.727 nan 8.180 nan 0.000 0.572 193 T N 1.196 116.063 114.554 0.521 0.000 2.894 193 T HA 0.663 5.013 4.350 0.000 0.000 0.309 193 T C -1.825 173.110 174.700 0.391 0.000 1.208 193 T CA -0.245 62.091 62.100 0.392 0.000 1.016 193 T CB 1.611 70.676 68.868 0.329 0.000 1.192 193 T HN 0.401 nan 8.240 nan 0.000 0.491 194 Y N 1.078 121.500 120.300 0.204 0.000 2.638 194 Y HA 0.679 5.229 4.550 0.000 0.000 0.334 194 Y C -3.321 172.699 175.900 0.200 0.000 1.182 194 Y CA -2.088 56.109 58.100 0.161 0.000 1.102 194 Y CB 0.535 39.068 38.460 0.122 0.000 1.343 194 Y HN 0.474 nan 8.280 nan 0.000 0.463 195 P HA 0.479 nan 4.420 nan 0.000 0.281 195 P C -0.397 177.056 177.300 0.256 0.000 1.252 195 P CA 0.536 63.724 63.100 0.147 0.000 0.778 195 P CB 1.848 33.641 31.700 0.155 0.000 0.895 196 G N 1.756 110.699 108.800 0.238 0.000 3.058 196 G HA2 0.655 4.615 3.960 0.000 0.000 0.282 196 G HA3 0.655 4.615 3.960 0.000 0.000 0.282 196 G C -0.921 174.187 174.900 0.347 0.000 1.248 196 G CA -0.448 44.872 45.100 0.366 0.000 0.822 196 G HN 0.625 nan 8.290 nan 0.000 0.579 197 S N -1.584 114.372 115.700 0.427 0.000 2.740 197 S HA 0.761 5.231 4.470 0.000 0.000 0.300 197 S C -0.561 174.309 174.600 0.450 0.000 1.147 197 S CA -0.762 57.628 58.200 0.318 0.000 0.871 197 S CB 1.141 64.460 63.200 0.199 0.000 1.173 197 S HN 0.559 nan 8.310 nan 0.000 0.510 198 L N 1.210 122.609 121.223 0.293 0.000 2.436 198 L HA 0.366 4.706 4.340 0.000 0.000 0.265 198 L C 1.490 178.564 176.870 0.339 0.000 1.168 198 L CA -0.182 54.857 54.840 0.331 0.000 0.815 198 L CB 0.995 43.172 42.059 0.198 0.000 1.109 198 L HN 1.074 nan 8.230 nan 0.000 0.462 199 T N -3.718 111.091 114.554 0.425 0.000 3.163 199 T HA 0.125 4.475 4.350 0.000 0.000 0.252 199 T C 0.388 175.250 174.700 0.270 0.000 1.056 199 T CA -0.026 62.267 62.100 0.322 0.000 0.947 199 T CB -0.421 68.654 68.868 0.344 0.000 1.016 199 T HN 0.721 nan 8.240 nan 0.000 0.554 200 T N -1.349 113.338 114.554 0.222 0.000 2.901 200 T HA 0.663 5.014 4.350 0.000 0.000 0.293 200 T C -3.375 171.336 174.700 0.018 0.000 1.084 200 T CA -2.416 59.720 62.100 0.061 0.000 1.008 200 T CB 1.613 70.521 68.868 0.066 0.000 1.170 200 T HN -0.225 nan 8.240 nan 0.000 0.509 201 P HA 0.187 nan 4.420 nan 0.000 0.267 201 P C -1.555 175.739 177.300 -0.010 0.000 1.200 201 P CA -1.047 62.027 63.100 -0.042 0.000 0.772 201 P CB 0.076 31.727 31.700 -0.082 0.000 0.855 202 P HA 0.132 nan 4.420 nan 0.000 0.255 202 P C -0.071 177.235 177.300 0.011 0.000 1.301 202 P CA 0.225 63.322 63.100 -0.006 0.000 0.817 202 P CB -0.022 31.673 31.700 -0.009 0.000 1.259 203 L N -2.639 118.604 121.223 0.034 0.000 3.730 203 L HA -0.193 4.148 4.340 0.000 0.000 0.410 203 L C 0.497 177.404 176.870 0.061 0.000 1.234 203 L CA -0.042 54.835 54.840 0.062 0.000 0.911 203 L CB -2.497 39.590 42.059 0.045 0.000 1.942 203 L HN 0.118 nan 8.230 nan 0.000 0.860 204 A N 0.503 123.351 122.820 0.046 0.000 2.462 204 A HA 0.338 4.659 4.320 0.000 0.000 0.243 204 A C 0.969 178.589 177.584 0.061 0.000 1.076 204 A CA 0.077 52.133 52.037 0.033 0.000 0.773 204 A CB 0.130 19.126 19.000 -0.007 0.000 1.010 204 A HN 0.430 nan 8.150 nan 0.000 0.493 205 E N 1.936 122.173 120.200 0.061 0.000 2.122 205 E HA 0.149 4.499 4.350 0.000 0.000 0.288 205 E C 0.217 176.854 176.600 0.061 0.000 1.260 205 E CA 0.286 56.738 56.400 0.086 0.000 1.344 205 E CB -0.016 29.735 29.700 0.086 0.000 1.337 205 E HN 0.695 nan 8.360 nan 0.000 0.484 206 S N -0.904 114.817 115.700 0.034 0.000 2.629 206 S HA 0.164 4.634 4.470 0.000 0.000 0.236 206 S C 0.406 174.990 174.600 -0.028 0.000 1.010 206 S CA -0.467 57.729 58.200 -0.006 0.000 0.981 206 S CB 0.466 63.623 63.200 -0.071 0.000 0.919 206 S HN 0.052 nan 8.310 nan 0.000 0.514 207 V N 2.328 122.223 119.914 -0.032 0.000 2.435 207 V HA 0.463 4.583 4.120 0.000 0.000 0.290 207 V C -0.130 175.844 176.094 -0.200 0.000 1.030 207 V CA -0.422 61.767 62.300 -0.185 0.000 0.881 207 V CB 1.542 33.157 31.823 -0.347 0.000 0.983 207 V HN 0.322 nan 8.190 nan 0.000 0.445 208 T N 4.541 118.907 114.554 -0.312 0.000 2.762 208 T HA 0.299 4.649 4.350 0.000 0.000 0.303 208 T C -0.547 173.914 174.700 -0.398 0.000 0.977 208 T CA -0.097 61.844 62.100 -0.265 0.000 0.961 208 T CB 0.030 68.733 68.868 -0.274 0.000 0.944 208 T HN 0.550 nan 8.240 nan 0.000 0.481 209 W N 3.441 124.497 121.300 -0.406 0.000 2.287 209 W HA 0.510 5.170 4.660 0.000 0.000 0.313 209 W C 0.202 176.548 176.519 -0.289 0.000 1.267 209 W CA -0.770 56.321 57.345 -0.424 0.000 1.201 209 W CB 0.420 29.473 29.460 -0.679 0.000 1.196 209 W HN 0.461 nan 8.180 nan 0.000 0.536 210 I N 4.821 125.354 120.570 -0.061 0.000 2.502 210 I HA 0.140 4.310 4.170 0.000 0.000 0.276 210 I C -0.733 175.382 176.117 -0.003 0.000 1.057 210 I CA -0.746 60.497 61.300 -0.094 0.000 1.163 210 I CB 0.488 38.270 38.000 -0.363 0.000 1.288 210 I HN -0.057 nan 8.210 nan 0.000 0.479 211 V N 5.686 125.697 119.914 0.162 0.000 2.385 211 V HA 0.213 4.334 4.120 0.000 0.000 0.269 211 V C 0.395 176.646 176.094 0.263 0.000 1.043 211 V CA -0.726 61.635 62.300 0.102 0.000 0.906 211 V CB 1.090 32.944 31.823 0.051 0.000 0.995 211 V HN 0.561 nan 8.190 nan 0.000 0.467 212 Q N 3.601 123.459 119.800 0.097 0.000 2.332 212 Q HA 0.115 4.455 4.340 0.000 0.000 0.263 212 Q C 1.091 177.253 176.000 0.271 0.000 0.979 212 Q CA -0.055 55.832 55.803 0.139 0.000 0.885 212 Q CB 1.305 30.061 28.738 0.030 0.000 1.218 212 Q HN 0.678 nan 8.270 nan 0.000 0.405 213 K N 1.672 122.150 120.400 0.130 0.000 2.155 213 K HA -0.018 4.302 4.320 0.000 0.000 0.203 213 K C -0.177 176.547 176.600 0.206 0.000 1.052 213 K CA 0.842 57.199 56.287 0.117 0.000 0.948 213 K CB 0.460 32.570 32.500 -0.651 0.000 0.728 213 K HN 0.468 nan 8.250 nan 0.000 0.448 214 T N 4.520 119.132 114.554 0.096 0.000 2.767 214 T HA 0.303 4.653 4.350 0.000 0.000 0.284 214 T C -2.522 172.250 174.700 0.121 0.000 0.973 214 T CA -1.523 60.633 62.100 0.093 0.000 0.996 214 T CB 1.759 70.640 68.868 0.022 0.000 0.927 214 T HN 0.193 nan 8.240 nan 0.000 0.456 215 P HA 0.371 nan 4.420 nan 0.000 0.279 215 P C -0.562 176.800 177.300 0.102 0.000 1.252 215 P CA -0.576 62.583 63.100 0.100 0.000 0.811 215 P CB 1.050 32.761 31.700 0.018 0.000 1.035 216 V N -0.589 119.396 119.914 0.119 0.000 2.547 216 V HA 0.454 4.574 4.120 0.000 0.000 0.299 216 V C -0.149 176.044 176.094 0.164 0.000 1.040 216 V CA -0.777 61.610 62.300 0.145 0.000 0.913 216 V CB 1.176 33.118 31.823 0.199 0.000 0.992 216 V HN 0.430 nan 8.190 nan 0.000 0.449 217 E N 3.422 123.713 120.200 0.152 0.000 2.331 217 E HA 0.575 4.925 4.350 0.000 0.000 0.272 217 E C -0.327 176.367 176.600 0.158 0.000 1.036 217 E CA -0.402 56.077 56.400 0.132 0.000 0.864 217 E CB 1.875 31.629 29.700 0.091 0.000 1.035 217 E HN 0.945 nan 8.360 nan 0.000 0.408 218 V N -0.713 119.256 119.914 0.091 0.000 3.130 218 V HA 0.591 4.712 4.120 0.000 0.000 0.310 218 V C -0.213 175.889 176.094 0.014 0.000 1.158 218 V CA -1.013 61.309 62.300 0.037 0.000 1.029 218 V CB 1.964 33.754 31.823 -0.054 0.000 1.057 218 V HN 0.551 nan 8.190 nan 0.000 0.436 219 S N 1.207 116.913 115.700 0.010 0.000 2.632 219 S HA 0.550 5.021 4.470 0.000 0.000 0.271 219 S C -1.708 172.875 174.600 -0.028 0.000 1.260 219 S CA -1.126 57.099 58.200 0.041 0.000 1.010 219 S CB 1.441 64.734 63.200 0.155 0.000 0.965 219 S HN 0.792 nan 8.310 nan 0.000 0.534 220 P HA -0.089 nan 4.420 nan 0.000 0.217 220 P C 1.579 178.831 177.300 -0.081 0.000 1.150 220 P CA 1.207 64.269 63.100 -0.064 0.000 0.832 220 P CB -0.032 31.646 31.700 -0.037 0.000 0.787 221 S N -0.868 114.810 115.700 -0.037 0.000 2.399 221 S HA -0.229 4.241 4.470 0.000 0.000 0.231 221 S C 1.969 176.538 174.600 -0.053 0.000 1.022 221 S CA 1.097 59.276 58.200 -0.034 0.000 0.983 221 S CB -1.155 62.043 63.200 -0.002 0.000 0.803 221 S HN 0.231 nan 8.310 nan 0.000 0.480 222 Q N 0.055 119.817 119.800 -0.063 0.000 2.062 222 Q HA 0.138 4.479 4.340 0.000 0.000 0.196 222 Q C 2.171 177.966 176.000 -0.342 0.000 0.967 222 Q CA 1.015 56.754 55.803 -0.107 0.000 0.832 222 Q CB -0.326 28.356 28.738 -0.092 0.000 0.899 222 Q HN 0.425 nan 8.270 nan 0.000 0.442 223 L N 0.566 121.503 121.223 -0.476 0.000 2.131 223 L HA -0.126 4.214 4.340 0.000 0.000 0.210 223 L C 2.147 178.721 176.870 -0.493 0.000 1.092 223 L CA 1.596 55.978 54.840 -0.763 0.000 0.759 223 L CB -0.460 41.311 42.059 -0.480 0.000 0.903 223 L HN 0.042 nan 8.230 nan 0.000 0.435 224 S N -1.073 114.474 115.700 -0.255 0.000 2.368 224 S HA -0.237 4.233 4.470 0.000 0.000 0.225 224 S C 1.905 176.439 174.600 -0.110 0.000 1.030 224 S CA 1.610 59.722 58.200 -0.148 0.000 0.999 224 S CB -0.330 62.814 63.200 -0.093 0.000 0.844 224 S HN 0.438 nan 8.310 nan 0.000 0.459 225 M N 0.732 120.282 119.600 -0.083 0.000 2.267 225 M HA -0.043 4.437 4.480 0.000 0.000 0.263 225 M C 1.175 177.459 176.300 -0.027 0.000 1.063 225 M CA 1.349 56.626 55.300 -0.038 0.000 1.090 225 M CB -0.519 32.072 32.600 -0.015 0.000 1.392 225 M HN 0.192 nan 8.290 nan 0.000 0.422 226 F N 0.102 119.785 119.950 -0.446 0.000 2.171 226 F HA -0.106 4.421 4.527 0.000 0.000 0.300 226 F C 2.008 177.506 175.800 -0.504 0.000 1.090 226 F CA 1.302 58.863 58.000 -0.732 0.000 1.293 226 F CB -0.946 37.254 39.000 -1.333 0.000 1.013 226 F HN 0.146 nan 8.300 nan 0.000 0.486 227 R N -0.811 119.635 120.500 -0.089 0.000 2.328 227 R HA 0.009 4.349 4.340 0.000 0.000 0.200 227 R C 1.485 177.823 176.300 0.063 0.000 0.983 227 R CA 0.708 56.885 56.100 0.127 0.000 1.062 227 R CB -0.618 29.751 30.300 0.114 0.000 0.956 227 R HN 0.114 nan 8.270 nan 0.000 0.479 228 T N 0.497 115.044 114.554 -0.012 0.000 3.067 228 T HA 0.164 4.514 4.350 0.000 0.000 0.257 228 T C 0.809 175.466 174.700 -0.071 0.000 1.105 228 T CA 0.193 62.265 62.100 -0.047 0.000 1.104 228 T CB 0.220 69.040 68.868 -0.079 0.000 0.925 228 T HN 0.054 nan 8.240 nan 0.000 0.498 229 L N 1.400 122.592 121.223 -0.051 0.000 2.476 229 L HA 0.328 4.668 4.340 0.000 0.000 0.255 229 L C -0.330 176.473 176.870 -0.112 0.000 1.218 229 L CA -0.495 54.297 54.840 -0.081 0.000 0.819 229 L CB 0.195 42.252 42.059 -0.004 0.000 1.119 229 L HN 0.083 nan 8.230 nan 0.000 0.485 230 L N -0.208 120.925 121.223 -0.151 0.000 2.370 230 L HA 0.307 4.647 4.340 0.000 0.000 0.266 230 L C 0.275 177.069 176.870 -0.128 0.000 1.002 230 L CA -0.147 54.614 54.840 -0.133 0.000 0.818 230 L CB 1.487 43.502 42.059 -0.073 0.000 1.325 230 L HN 0.308 nan 8.230 nan 0.000 0.418 231 F N -0.659 119.318 119.950 0.046 0.000 2.416 231 F HA 0.027 4.554 4.527 0.000 0.000 0.296 231 F C 1.478 177.311 175.800 0.055 0.000 1.099 231 F CA 0.192 58.215 58.000 0.038 0.000 1.427 231 F CB -0.082 38.934 39.000 0.028 0.000 1.079 231 F HN 0.480 nan 8.300 nan 0.000 0.536 232 S N -0.277 115.572 115.700 0.248 0.000 2.610 232 S HA 0.626 5.097 4.470 0.000 0.000 0.273 232 S C 0.532 175.261 174.600 0.217 0.000 1.274 232 S CA -0.474 57.845 58.200 0.199 0.000 1.023 232 S CB 1.337 64.644 63.200 0.178 0.000 0.962 232 S HN 0.185 nan 8.310 nan 0.000 0.523 233 G N 0.869 109.768 108.800 0.165 0.000 2.535 233 G HA2 0.420 4.380 3.960 0.000 0.000 0.282 233 G HA3 0.420 4.380 3.960 0.000 0.000 0.282 233 G C -0.308 174.626 174.900 0.057 0.000 1.350 233 G CA -1.220 43.962 45.100 0.136 0.000 1.039 233 G HN 0.758 nan 8.290 nan 0.000 0.509 234 R N -0.924 119.473 120.500 -0.172 0.000 2.539 234 R HA 0.421 4.761 4.340 0.000 0.000 0.275 234 R C 1.204 177.415 176.300 -0.148 0.000 1.077 234 R CA 0.753 56.610 56.100 -0.405 0.000 1.097 234 R CB 0.812 30.829 30.300 -0.472 0.000 1.018 234 R HN 1.021 nan 8.270 nan 0.000 0.483 235 G N 1.287 110.021 108.800 -0.111 0.000 2.299 235 G HA2 -0.298 3.663 3.960 0.000 0.000 0.237 235 G HA3 -0.298 3.663 3.960 0.000 0.000 0.237 235 G C 0.201 175.101 174.900 -0.001 0.000 1.027 235 G CA 0.067 45.142 45.100 -0.042 0.000 0.619 235 G HN 0.601 nan 8.290 nan 0.000 0.513 236 E N 1.329 121.541 120.200 0.021 0.000 2.376 236 E HA 0.422 4.773 4.350 0.000 0.000 0.254 236 E C 0.652 177.291 176.600 0.064 0.000 1.213 236 E CA -0.199 56.229 56.400 0.046 0.000 0.945 236 E CB 0.338 30.078 29.700 0.067 0.000 1.057 236 E HN 0.514 nan 8.360 nan 0.000 0.479 237 E N 1.603 121.841 120.200 0.063 0.000 2.398 237 E HA -0.089 4.262 4.350 0.000 0.000 0.263 237 E C -0.365 176.289 176.600 0.091 0.000 1.046 237 E CA 0.075 56.515 56.400 0.066 0.000 0.908 237 E CB 0.538 30.271 29.700 0.055 0.000 0.963 237 E HN 0.420 nan 8.360 nan 0.000 0.431 238 E N 1.948 122.201 120.200 0.087 0.000 2.159 238 E HA -0.042 4.309 4.350 0.000 0.000 0.272 238 E C -0.997 175.666 176.600 0.104 0.000 1.138 238 E CA -0.026 56.432 56.400 0.096 0.000 0.915 238 E CB 0.271 30.016 29.700 0.075 0.000 1.028 238 E HN 0.332 nan 8.360 nan 0.000 0.423 239 D N 4.750 125.232 120.400 0.138 0.000 2.462 239 D HA 0.136 4.777 4.640 0.000 0.000 0.249 239 D C -0.555 175.893 176.300 0.247 0.000 1.117 239 D CA -0.667 53.453 54.000 0.201 0.000 0.900 239 D CB 0.861 41.797 40.800 0.226 0.000 1.039 239 D HN 0.106 nan 8.370 nan 0.000 0.516 240 V N 3.633 123.654 119.914 0.179 0.000 2.720 240 V HA -0.070 4.050 4.120 0.000 0.000 0.307 240 V C 1.234 177.324 176.094 -0.007 0.000 1.071 240 V CA 0.281 62.637 62.300 0.094 0.000 1.199 240 V CB 0.505 32.392 31.823 0.106 0.000 0.900 240 V HN 0.554 nan 8.190 nan 0.000 0.494 241 M N 7.153 126.567 119.600 -0.310 0.000 2.319 241 M HA 0.471 4.951 4.480 0.000 0.000 0.343 241 M C -0.703 175.513 176.300 -0.139 0.000 1.364 241 M CA -0.122 54.704 55.300 -0.790 0.000 1.292 241 M CB -0.013 32.236 32.600 -0.585 0.000 1.432 241 M HN 0.731 nan 8.290 nan 0.000 0.448 242 V N 2.107 122.003 119.914 -0.030 0.000 3.120 242 V HA 0.574 4.695 4.120 0.000 0.000 0.303 242 V C -0.435 175.716 176.094 0.096 0.000 1.238 242 V CA -1.134 61.209 62.300 0.071 0.000 1.008 242 V CB 1.971 33.927 31.823 0.222 0.000 1.064 242 V HN 0.851 nan 8.190 nan 0.000 0.434 243 N N 2.033 120.790 118.700 0.094 0.000 2.758 243 N HA -0.162 4.579 4.740 0.000 0.000 0.248 243 N C 0.131 175.552 175.510 -0.149 0.000 1.076 243 N CA 1.243 54.392 53.050 0.165 0.000 0.696 243 N CB -1.321 37.292 38.487 0.210 0.000 0.979 243 N HN 1.153 nan 8.380 nan 0.000 0.550 244 N N -0.179 118.381 118.700 -0.233 0.000 2.466 244 N HA 0.045 4.786 4.740 0.000 0.000 0.251 244 N C -0.214 175.266 175.510 -0.050 0.000 1.164 244 N CA -0.331 52.454 53.050 -0.442 0.000 0.888 244 N CB -0.545 37.254 38.487 -1.146 0.000 1.177 244 N HN 0.540 nan 8.380 nan 0.000 0.498 245 Y N -2.018 118.383 120.300 0.169 0.000 2.487 245 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 245 Y C 0.319 176.340 175.900 0.201 0.000 1.076 245 Y CA -1.727 56.519 58.100 0.244 0.000 1.115 245 Y CB 1.085 39.657 38.460 0.187 0.000 1.235 245 Y HN -0.101 nan 8.280 nan 0.000 0.468 246 R N 4.090 124.763 120.500 0.287 0.000 2.404 246 R HA 0.446 4.786 4.340 0.000 0.000 0.291 246 R C -2.541 173.874 176.300 0.192 0.000 1.025 246 R CA -2.067 54.130 56.100 0.161 0.000 0.991 246 R CB 0.825 31.201 30.300 0.126 0.000 1.053 246 R HN 0.611 nan 8.270 nan 0.000 0.479 247 P HA 0.004 nan 4.420 nan 0.000 0.272 247 P C -0.363 176.955 177.300 0.030 0.000 1.230 247 P CA -0.137 63.029 63.100 0.110 0.000 0.788 247 P CB 0.625 32.356 31.700 0.052 0.000 0.949 248 L N 1.774 122.998 121.223 0.000 0.000 2.540 248 L HA -0.013 4.328 4.340 0.000 0.000 0.276 248 L C 1.134 177.966 176.870 -0.063 0.000 1.212 248 L CA 0.550 55.354 54.840 -0.060 0.000 0.893 248 L CB -0.332 41.691 42.059 -0.061 0.000 1.138 248 L HN 0.300 nan 8.230 nan 0.000 0.491 249 Q N 4.783 124.527 119.800 -0.093 0.000 2.309 249 Q HA 0.463 4.803 4.340 0.000 0.000 0.264 249 Q C -2.271 173.673 176.000 -0.094 0.000 1.008 249 Q CA -2.021 53.737 55.803 -0.074 0.000 0.853 249 Q CB 1.877 30.579 28.738 -0.061 0.000 1.314 249 Q HN 0.350 nan 8.270 nan 0.000 0.448 250 P HA 0.020 nan 4.420 nan 0.000 0.271 250 P C 0.617 177.864 177.300 -0.089 0.000 1.216 250 P CA -0.336 62.718 63.100 -0.077 0.000 0.776 250 P CB 1.009 32.678 31.700 -0.050 0.000 0.881 251 L N 3.507 124.659 121.223 -0.118 0.000 2.187 251 L HA -0.177 4.163 4.340 0.000 0.000 0.213 251 L C 1.610 178.442 176.870 -0.063 0.000 1.100 251 L CA 1.525 56.286 54.840 -0.131 0.000 0.765 251 L CB -0.695 41.272 42.059 -0.153 0.000 0.904 251 L HN 0.508 nan 8.230 nan 0.000 0.437 252 R N -0.018 120.456 120.500 -0.044 0.000 3.992 252 R HA -0.266 4.074 4.340 0.000 0.000 0.330 252 R C 0.481 176.773 176.300 -0.014 0.000 0.242 252 R CA 1.826 57.914 56.100 -0.020 0.000 1.095 252 R CB -2.247 28.050 30.300 -0.004 0.000 1.002 252 R HN 0.613 nan 8.270 nan 0.000 0.559 253 D N 2.078 122.478 120.400 0.000 0.000 3.008 253 D HA 0.330 4.970 4.640 0.000 0.000 0.312 253 D C -0.146 176.165 176.300 0.019 0.000 1.361 253 D CA -0.279 53.725 54.000 0.007 0.000 0.858 253 D CB 0.181 40.989 40.800 0.013 0.000 1.098 253 D HN 0.177 nan 8.370 nan 0.000 0.482 254 R N 0.385 120.892 120.500 0.013 0.000 2.536 254 R HA 0.424 4.764 4.340 0.000 0.000 0.279 254 R C -0.063 176.258 176.300 0.035 0.000 1.001 254 R CA -0.990 55.135 56.100 0.041 0.000 1.027 254 R CB 1.320 31.655 30.300 0.058 0.000 1.096 254 R HN -0.093 nan 8.270 nan 0.000 0.502 255 K N 2.996 123.436 120.400 0.067 0.000 2.267 255 K HA 0.187 4.507 4.320 0.000 0.000 0.282 255 K C -0.741 175.919 176.600 0.099 0.000 1.078 255 K CA -0.195 56.130 56.287 0.063 0.000 0.903 255 K CB 0.739 33.275 32.500 0.059 0.000 1.111 255 K HN 0.439 nan 8.250 nan 0.000 0.475 256 L N 5.934 127.199 121.223 0.070 0.000 2.288 256 L HA 0.288 4.629 4.340 0.000 0.000 0.283 256 L C -0.220 176.726 176.870 0.127 0.000 1.072 256 L CA -0.403 54.501 54.840 0.107 0.000 0.862 256 L CB 0.189 42.240 42.059 -0.013 0.000 1.245 256 L HN 0.446 nan 8.230 nan 0.000 0.432 257 R N 2.441 123.030 120.500 0.149 0.000 2.357 257 R HA 0.324 4.664 4.340 0.000 0.000 0.296 257 R C 0.070 176.415 176.300 0.076 0.000 1.052 257 R CA -0.288 55.857 56.100 0.075 0.000 0.988 257 R CB 1.486 31.804 30.300 0.031 0.000 1.025 257 R HN 0.675 nan 8.270 nan 0.000 0.469 258 S N -0.126 115.520 115.700 -0.091 0.000 2.501 258 S HA 0.143 4.614 4.470 0.000 0.000 0.301 258 S C 0.750 175.100 174.600 -0.417 0.000 1.096 258 S CA -0.795 57.179 58.200 -0.377 0.000 1.063 258 S CB 1.923 64.621 63.200 -0.836 0.000 1.042 258 S HN 0.644 nan 8.310 nan 0.000 0.494 259 S N 0.953 116.348 115.700 -0.509 0.000 2.575 259 S HA 0.276 4.747 4.470 0.000 0.000 0.215 259 S C 0.075 174.686 174.600 0.019 0.000 0.966 259 S CA -0.714 57.240 58.200 -0.411 0.000 0.911 259 S CB -0.990 61.663 63.200 -0.913 0.000 0.780 259 S HN 0.827 nan 8.310 nan 0.000 0.514 260 F N -0.376 119.548 119.950 -0.044 0.000 2.577 260 F HA 0.748 5.275 4.527 0.001 0.000 0.318 260 F C 0.136 175.890 175.800 -0.077 0.000 1.065 260 F CA -1.734 56.251 58.000 -0.025 0.000 0.929 260 F CB 0.950 39.844 39.000 -0.177 0.000 1.237 260 F HN -0.280 nan 8.300 nan 0.000 0.468 261 R N 0.000 120.275 120.500 -0.375 0.000 2.786 261 R HA 0.000 4.340 4.340 0.000 0.000 0.208 261 R CA 0.000 55.757 56.100 -0.572 0.000 0.921 261 R CB 0.000 29.942 30.300 -0.597 0.000 0.687 261 R HN 0.000 nan 8.270 nan 0.000 0.535