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 3p4w_1_D DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.191 176.094 0.162 0.000 1.182 5 V CA 0.000 62.385 62.300 0.142 0.000 1.235 5 V CB 0.000 31.919 31.823 0.161 0.000 1.184 6 S N 3.890 119.664 115.700 0.123 0.000 2.565 6 S HA 0.881 5.351 4.470 0.001 0.000 0.269 6 S C -3.296 171.038 174.600 -0.445 0.000 1.153 6 S CA -1.226 56.967 58.200 -0.012 0.000 0.835 6 S CB 2.232 65.403 63.200 -0.049 0.000 1.122 6 S HN 0.907 nan 8.310 nan 0.000 0.462 7 P HA 0.183 nan 4.420 nan 0.000 0.264 7 P C -2.590 174.237 177.300 -0.789 0.000 1.179 7 P CA -0.565 61.702 63.100 -1.388 0.000 0.763 7 P CB -1.042 30.142 31.700 -0.861 0.000 0.806 8 P HA 0.155 nan 4.420 nan 0.000 0.267 8 P C -2.378 174.767 177.300 -0.259 0.000 1.205 8 P CA -1.236 61.665 63.100 -0.332 0.000 0.765 8 P CB -0.749 30.840 31.700 -0.184 0.000 0.828 9 P HA 0.303 nan 4.420 nan 0.000 0.277 9 P C -2.507 174.735 177.300 -0.096 0.000 1.240 9 P CA -1.903 61.119 63.100 -0.131 0.000 0.798 9 P CB -0.938 30.703 31.700 -0.099 0.000 0.979 10 P HA 0.170 nan 4.420 nan 0.000 0.275 10 P C 1.160 178.434 177.300 -0.044 0.000 1.227 10 P CA -0.311 62.753 63.100 -0.060 0.000 0.781 10 P CB 0.392 32.058 31.700 -0.056 0.000 0.906 11 I N 0.439 120.988 120.570 -0.034 0.000 2.113 11 I HA -0.142 4.029 4.170 0.001 0.000 0.238 11 I C 1.362 177.464 176.117 -0.025 0.000 1.070 11 I CA 1.396 62.680 61.300 -0.026 0.000 1.332 11 I CB -1.041 36.947 38.000 -0.021 0.000 1.044 11 I HN 0.245 nan 8.210 nan 0.000 0.402 12 A N 0.575 123.381 122.820 -0.023 0.000 3.585 12 A HA 0.152 4.473 4.320 0.001 0.000 0.191 12 A C 0.633 178.202 177.584 -0.026 0.000 1.981 12 A CA 1.039 53.063 52.037 -0.021 0.000 1.145 12 A CB -0.566 18.424 19.000 -0.017 0.000 1.217 12 A HN 0.530 nan 8.150 nan 0.000 0.404 13 D N -0.871 119.514 120.400 -0.025 0.000 3.007 13 D HA 0.126 4.767 4.640 0.001 0.000 0.363 13 D C -0.447 175.836 176.300 -0.028 0.000 1.474 13 D CA -0.261 53.722 54.000 -0.029 0.000 0.767 13 D CB 0.023 40.808 40.800 -0.026 0.000 1.227 13 D HN 0.433 nan 8.370 nan 0.000 0.471 14 E N 0.519 120.703 120.200 -0.026 0.000 2.349 14 E HA 0.406 4.756 4.350 0.001 0.000 0.262 14 E C -2.444 174.140 176.600 -0.028 0.000 1.088 14 E CA -1.662 54.726 56.400 -0.021 0.000 0.899 14 E CB 0.589 30.281 29.700 -0.014 0.000 1.044 14 E HN 0.068 nan 8.360 nan 0.000 0.420 15 P HA 0.189 nan 4.420 nan 0.000 0.279 15 P C -0.500 176.788 177.300 -0.020 0.000 1.252 15 P CA -0.767 62.316 63.100 -0.028 0.000 0.811 15 P CB 0.575 32.261 31.700 -0.022 0.000 1.035 16 L N 1.451 122.657 121.223 -0.028 0.000 2.315 16 L HA 0.283 4.624 4.340 0.001 0.000 0.283 16 L C -0.139 176.753 176.870 0.036 0.000 1.089 16 L CA 0.556 55.394 54.840 -0.004 0.000 0.833 16 L CB -0.150 41.879 42.059 -0.050 0.000 1.170 16 L HN 0.265 nan 8.230 nan 0.000 0.442 17 T N 5.106 119.702 114.554 0.071 0.000 2.743 17 T HA 0.407 4.758 4.350 0.001 0.000 0.293 17 T C -0.362 174.428 174.700 0.151 0.000 0.945 17 T CA -0.260 61.892 62.100 0.087 0.000 1.030 17 T CB 0.657 69.567 68.868 0.070 0.000 0.912 17 T HN 0.363 nan 8.240 nan 0.000 0.483 18 V N 6.315 126.307 119.914 0.130 0.000 2.328 18 V HA 0.286 4.406 4.120 0.001 0.000 0.278 18 V C 0.460 176.650 176.094 0.159 0.000 1.021 18 V CA -1.088 61.320 62.300 0.181 0.000 0.838 18 V CB 0.916 32.791 31.823 0.086 0.000 0.999 18 V HN 0.780 nan 8.190 nan 0.000 0.447 19 N N 3.435 122.250 118.700 0.192 0.000 2.488 19 N HA 0.315 5.055 4.740 0.001 0.000 0.274 19 N C 0.227 175.845 175.510 0.181 0.000 1.111 19 N CA 0.036 53.181 53.050 0.158 0.000 0.974 19 N CB 1.946 40.514 38.487 0.136 0.000 1.089 19 N HN 0.821 nan 8.380 nan 0.000 0.465 20 T N -1.321 113.344 114.554 0.184 0.000 2.942 20 T HA 0.827 5.178 4.350 0.001 0.000 0.289 20 T C 0.108 174.978 174.700 0.283 0.000 1.044 20 T CA -0.952 61.283 62.100 0.225 0.000 1.023 20 T CB 2.141 71.146 68.868 0.227 0.000 1.123 20 T HN 0.437 nan 8.240 nan 0.000 0.512 21 G N 0.759 109.740 108.800 0.301 0.000 2.750 21 G HA2 0.546 4.506 3.960 0.001 0.000 0.298 21 G HA3 0.546 4.506 3.960 0.001 0.000 0.298 21 G C -1.486 173.604 174.900 0.317 0.000 1.412 21 G CA -0.846 44.463 45.100 0.348 0.000 1.078 21 G HN 0.897 nan 8.290 nan 0.000 0.573 22 I N 1.787 122.561 120.570 0.339 0.000 2.378 22 I HA 0.345 4.515 4.170 0.001 0.000 0.291 22 I C -1.175 175.273 176.117 0.551 0.000 0.992 22 I CA -0.976 60.548 61.300 0.375 0.000 1.154 22 I CB 2.099 40.199 38.000 0.167 0.000 1.315 22 I HN 0.557 nan 8.210 nan 0.000 0.448 23 Y N 7.484 127.984 120.300 0.333 0.000 2.464 23 Y HA 0.486 5.037 4.550 0.000 0.000 0.326 23 Y C -0.486 175.443 175.900 0.049 0.000 0.969 23 Y CA -0.741 57.511 58.100 0.253 0.000 1.270 23 Y CB 0.778 39.429 38.460 0.318 0.000 1.103 23 Y HN 0.379 nan 8.280 nan 0.000 0.491 24 L N 7.258 128.222 121.223 -0.432 0.000 2.540 24 L HA 0.034 4.375 4.340 0.001 0.000 0.276 24 L C 0.591 177.192 176.870 -0.450 0.000 1.212 24 L CA 0.698 55.245 54.840 -0.487 0.000 0.893 24 L CB 0.530 42.223 42.059 -0.610 0.000 1.138 24 L HN 0.776 nan 8.230 nan 0.000 0.491 25 I N 0.076 120.459 120.570 -0.312 0.000 3.443 25 I HA 0.145 4.316 4.170 0.001 0.000 0.277 25 I C 0.423 176.440 176.117 -0.166 0.000 1.169 25 I CA 0.432 61.598 61.300 -0.223 0.000 1.419 25 I CB 0.420 38.259 38.000 -0.268 0.000 1.331 25 I HN 0.545 nan 8.210 nan 0.000 0.458 26 E N 0.223 120.329 120.200 -0.158 0.000 2.293 26 E HA 0.425 4.776 4.350 0.001 0.000 0.270 26 E C -1.711 174.891 176.600 0.003 0.000 0.879 26 E CA -0.406 55.956 56.400 -0.063 0.000 0.756 26 E CB 2.799 32.464 29.700 -0.058 0.000 1.208 26 E HN -0.038 nan 8.360 nan 0.000 0.428 27 C N 3.473 122.773 119.300 0.001 0.000 2.432 27 C HA 0.721 5.181 4.460 0.001 0.000 0.334 27 C C -1.270 173.717 174.990 -0.004 0.000 1.155 27 C CA -0.600 58.394 59.018 -0.040 0.000 1.335 27 C CB -0.595 27.037 27.740 -0.181 0.000 1.964 27 C HN 0.706 nan 8.230 nan 0.000 0.444 28 Y N -0.141 120.051 120.300 -0.181 0.000 2.744 28 Y HA 0.698 5.248 4.550 0.000 0.000 0.330 28 Y C 0.252 176.114 175.900 -0.062 0.000 1.263 28 Y CA -1.347 56.644 58.100 -0.181 0.000 1.065 28 Y CB 0.066 38.413 38.460 -0.187 0.000 1.306 28 Y HN 0.492 nan 8.280 nan 0.000 0.459 29 S N 0.414 116.147 115.700 0.057 0.000 3.524 29 S HA -0.234 4.236 4.470 0.001 0.000 0.377 29 S C -0.521 174.088 174.600 0.015 0.000 0.949 29 S CA 0.750 58.967 58.200 0.029 0.000 1.264 29 S CB -1.467 61.734 63.200 0.000 0.000 0.918 29 S HN 0.763 nan 8.310 nan 0.000 0.517 30 L N 2.244 123.494 121.223 0.045 0.000 2.385 30 L HA 0.230 4.570 4.340 0.001 0.000 0.285 30 L C 0.243 177.205 176.870 0.153 0.000 1.125 30 L CA -0.215 54.647 54.840 0.037 0.000 0.890 30 L CB 0.342 42.283 42.059 -0.196 0.000 1.251 30 L HN 0.220 nan 8.230 nan 0.000 0.445 31 D N 3.641 124.121 120.400 0.134 0.000 2.339 31 D HA 0.003 4.643 4.640 0.001 0.000 0.241 31 D C 0.494 176.920 176.300 0.210 0.000 1.183 31 D CA -0.105 53.987 54.000 0.153 0.000 0.859 31 D CB 1.121 41.977 40.800 0.094 0.000 1.067 31 D HN 0.576 nan 8.370 nan 0.000 0.484 32 D N 3.336 123.904 120.400 0.280 0.000 2.097 32 D HA -0.139 4.501 4.640 0.001 0.000 0.197 32 D C 1.549 177.990 176.300 0.236 0.000 0.984 32 D CA 0.801 55.042 54.000 0.400 0.000 0.826 32 D CB 0.389 41.473 40.800 0.472 0.000 0.973 32 D HN 0.471 nan 8.370 nan 0.000 0.460 33 K N 0.600 121.047 120.400 0.079 0.000 2.032 33 K HA -0.107 4.213 4.320 0.001 0.000 0.209 33 K C 1.997 178.618 176.600 0.035 0.000 1.048 33 K CA 1.279 57.560 56.287 -0.011 0.000 0.927 33 K CB 0.003 32.494 32.500 -0.014 0.000 0.712 33 K HN -0.007 nan 8.250 nan 0.000 0.441 34 A N 0.449 123.311 122.820 0.070 0.000 2.072 34 A HA -0.045 4.275 4.320 0.001 0.000 0.216 34 A C 0.149 177.791 177.584 0.096 0.000 1.156 34 A CA 0.697 52.773 52.037 0.064 0.000 0.701 34 A CB -0.046 18.982 19.000 0.046 0.000 0.816 34 A HN 0.474 nan 8.150 nan 0.000 0.458 35 E N -0.024 120.269 120.200 0.156 0.000 2.320 35 E HA -0.154 4.197 4.350 0.001 0.000 0.234 35 E C -0.016 176.663 176.600 0.132 0.000 1.183 35 E CA 0.608 57.117 56.400 0.183 0.000 0.713 35 E CB -1.948 27.875 29.700 0.204 0.000 1.226 35 E HN 0.812 nan 8.360 nan 0.000 0.382 36 T N -1.873 112.746 114.554 0.108 0.000 2.901 36 T HA 0.809 5.160 4.350 0.001 0.000 0.293 36 T C -0.506 174.252 174.700 0.097 0.000 1.084 36 T CA -0.854 61.273 62.100 0.046 0.000 1.008 36 T CB 1.832 70.680 68.868 -0.033 0.000 1.170 36 T HN 0.360 nan 8.240 nan 0.000 0.509 37 F N -1.354 118.508 119.950 -0.148 0.000 2.631 37 F HA 0.796 5.324 4.527 0.001 0.000 0.308 37 F C -1.290 174.318 175.800 -0.320 0.000 1.097 37 F CA -1.301 56.556 58.000 -0.238 0.000 0.952 37 F CB 1.586 40.426 39.000 -0.267 0.000 1.307 37 F HN 0.624 nan 8.300 nan 0.000 0.450 38 K N 2.137 122.277 120.400 -0.434 0.000 2.138 38 K HA 0.757 5.077 4.320 0.001 0.000 0.263 38 K C -1.578 174.634 176.600 -0.647 0.000 0.965 38 K CA -1.227 54.613 56.287 -0.746 0.000 0.868 38 K CB 2.663 34.447 32.500 -1.192 0.000 1.083 38 K HN 0.624 nan 8.250 nan 0.000 0.443 39 V N 2.376 122.008 119.914 -0.470 0.000 2.841 39 V HA 0.377 4.497 4.120 0.001 0.000 0.310 39 V C -1.509 174.414 176.094 -0.286 0.000 1.090 39 V CA -0.720 61.417 62.300 -0.271 0.000 0.930 39 V CB 2.069 33.794 31.823 -0.163 0.000 1.014 39 V HN 0.803 nan 8.190 nan 0.000 0.425 40 N N 4.030 122.572 118.700 -0.264 0.000 2.461 40 N HA 0.822 5.562 4.740 0.001 0.000 0.284 40 N C -0.934 174.272 175.510 -0.507 0.000 1.049 40 N CA 0.286 53.114 53.050 -0.371 0.000 0.889 40 N CB 2.042 40.443 38.487 -0.142 0.000 1.365 40 N HN 1.025 nan 8.380 nan 0.000 0.499 41 A N 2.184 124.514 122.820 -0.816 0.000 2.588 41 A HA 0.683 5.003 4.320 0.001 0.000 0.290 41 A C -1.753 175.634 177.584 -0.328 0.000 1.136 41 A CA -0.523 51.180 52.037 -0.556 0.000 0.681 41 A CB 0.786 19.523 19.000 -0.439 0.000 1.282 41 A HN 0.379 nan 8.150 nan 0.000 0.421 42 F N 0.118 120.112 119.950 0.072 0.000 2.394 42 F HA 0.593 5.120 4.527 0.000 0.000 0.340 42 F C 0.026 176.052 175.800 0.376 0.000 1.105 42 F CA -0.810 57.315 58.000 0.208 0.000 1.124 42 F CB 1.705 40.825 39.000 0.199 0.000 1.145 42 F HN 0.394 nan 8.300 nan 0.000 0.505 43 L N 4.171 125.786 121.223 0.654 0.000 2.298 43 L HA 0.542 4.882 4.340 0.001 0.000 0.284 43 L C -0.333 176.761 176.870 0.373 0.000 1.013 43 L CA -0.233 54.911 54.840 0.508 0.000 0.824 43 L CB 1.142 43.467 42.059 0.443 0.000 1.221 43 L HN 0.527 nan 8.230 nan 0.000 0.418 44 S N 6.140 122.022 115.700 0.303 0.000 2.437 44 S HA 0.800 5.270 4.470 0.001 0.000 0.305 44 S C -0.750 174.022 174.600 0.286 0.000 1.109 44 S CA -0.720 57.630 58.200 0.252 0.000 1.099 44 S CB 0.802 64.098 63.200 0.160 0.000 1.004 44 S HN 0.612 nan 8.310 nan 0.000 0.475 45 L N 2.687 124.140 121.223 0.383 0.000 2.365 45 L HA 0.743 5.084 4.340 0.001 0.000 0.273 45 L C -0.162 176.929 176.870 0.369 0.000 1.000 45 L CA -0.606 54.461 54.840 0.378 0.000 0.819 45 L CB 2.224 44.487 42.059 0.340 0.000 1.284 45 L HN 0.770 nan 8.230 nan 0.000 0.418 46 S N 2.439 118.345 115.700 0.342 0.000 2.677 46 S HA 0.735 5.205 4.470 0.001 0.000 0.283 46 S C -1.713 173.064 174.600 0.295 0.000 1.159 46 S CA -0.520 57.767 58.200 0.145 0.000 1.001 46 S CB 0.836 64.077 63.200 0.068 0.000 1.032 46 S HN 0.565 nan 8.310 nan 0.000 0.487 47 W N 3.094 124.439 121.300 0.074 0.000 3.075 47 W HA 0.729 5.389 4.660 0.000 0.000 0.334 47 W C -1.526 175.033 176.519 0.066 0.000 1.243 47 W CA -1.053 56.339 57.345 0.078 0.000 1.170 47 W CB 0.609 30.148 29.460 0.132 0.000 1.452 47 W HN 0.600 nan 8.180 nan 0.000 0.572 48 K N 1.793 122.304 120.400 0.185 0.000 2.240 48 K HA 0.292 4.612 4.320 0.001 0.000 0.271 48 K C -1.324 175.382 176.600 0.177 0.000 1.018 48 K CA -0.298 56.027 56.287 0.063 0.000 0.874 48 K CB 1.013 33.533 32.500 0.033 0.000 1.098 48 K HN 0.448 nan 8.250 nan 0.000 0.458 49 D N 3.855 124.318 120.400 0.105 0.000 2.446 49 D HA 0.228 4.868 4.640 0.001 0.000 0.251 49 D C 0.506 176.829 176.300 0.039 0.000 1.137 49 D CA -0.328 53.752 54.000 0.134 0.000 0.890 49 D CB 0.801 41.757 40.800 0.261 0.000 1.071 49 D HN 0.589 nan 8.370 nan 0.000 0.528 50 R N 1.722 122.231 120.500 0.016 0.000 2.105 50 R HA -0.077 4.264 4.340 0.001 0.000 0.239 50 R C 1.738 178.044 176.300 0.009 0.000 1.135 50 R CA 1.223 57.321 56.100 -0.003 0.000 0.967 50 R CB 0.213 30.506 30.300 -0.012 0.000 0.861 50 R HN 0.363 nan 8.270 nan 0.000 0.442 51 R N 0.090 120.600 120.500 0.017 0.000 2.261 51 R HA -0.140 4.201 4.340 0.001 0.000 0.236 51 R C 1.540 177.874 176.300 0.057 0.000 1.141 51 R CA 0.983 57.101 56.100 0.029 0.000 1.001 51 R CB -0.163 30.150 30.300 0.021 0.000 0.866 51 R HN 0.277 nan 8.270 nan 0.000 0.468 52 L N -0.240 121.019 121.223 0.059 0.000 2.640 52 L HA 0.281 4.622 4.340 0.001 0.000 0.230 52 L C 0.799 177.774 176.870 0.176 0.000 1.123 52 L CA -0.594 54.312 54.840 0.110 0.000 0.900 52 L CB 0.120 42.194 42.059 0.024 0.000 1.146 52 L HN 0.024 nan 8.230 nan 0.000 0.484 53 A N 1.257 124.113 122.820 0.061 0.000 2.466 53 A HA 0.443 4.763 4.320 0.001 0.000 0.238 53 A C -0.398 177.223 177.584 0.062 0.000 1.074 53 A CA 0.195 52.197 52.037 -0.058 0.000 0.774 53 A CB -0.038 18.910 19.000 -0.086 0.000 1.015 53 A HN 0.284 nan 8.150 nan 0.000 0.498 54 F N -1.175 118.794 119.950 0.032 0.000 2.686 54 F HA 0.612 5.140 4.527 0.001 0.000 0.311 54 F C -0.953 174.858 175.800 0.019 0.000 1.128 54 F CA -1.733 56.285 58.000 0.030 0.000 0.946 54 F CB 0.967 39.992 39.000 0.040 0.000 1.336 54 F HN 0.456 nan 8.300 nan 0.000 0.457 55 D N 2.321 122.890 120.400 0.281 0.000 2.295 55 D HA 0.433 5.074 4.640 0.001 0.000 0.248 55 D C -1.865 174.607 176.300 0.288 0.000 1.154 55 D CA -2.146 51.962 54.000 0.180 0.000 0.857 55 D CB 1.589 42.453 40.800 0.106 0.000 1.117 55 D HN 0.224 nan 8.370 nan 0.000 0.468 56 P HA -0.155 nan 4.420 nan 0.000 0.218 56 P C 1.298 178.677 177.300 0.131 0.000 1.148 56 P CA 0.567 63.816 63.100 0.247 0.000 0.822 56 P CB 0.192 31.985 31.700 0.155 0.000 0.784 57 V N 0.215 120.182 119.914 0.089 0.000 2.244 57 V HA -0.185 3.935 4.120 0.001 0.000 0.244 57 V C 2.274 178.392 176.094 0.040 0.000 1.042 57 V CA 1.720 64.051 62.300 0.052 0.000 1.006 57 V CB -1.234 30.613 31.823 0.039 0.000 0.641 57 V HN 0.026 nan 8.190 nan 0.000 0.446 58 R N 0.086 120.613 120.500 0.045 0.000 2.339 58 R HA 0.038 4.378 4.340 0.001 0.000 0.199 58 R C 2.071 178.379 176.300 0.012 0.000 1.018 58 R CA 0.926 57.044 56.100 0.028 0.000 1.036 58 R CB -0.075 30.245 30.300 0.033 0.000 0.899 58 R HN 0.540 nan 8.270 nan 0.000 0.473 59 S N -1.212 114.494 115.700 0.010 0.000 2.545 59 S HA 0.124 4.595 4.470 0.001 0.000 0.232 59 S C 1.249 175.817 174.600 -0.053 0.000 1.070 59 S CA 0.445 58.615 58.200 -0.050 0.000 0.923 59 S CB 1.076 64.212 63.200 -0.108 0.000 0.806 59 S HN 0.504 nan 8.310 nan 0.000 0.506 60 G N 1.611 110.403 108.800 -0.014 0.000 2.179 60 G HA2 -0.224 3.736 3.960 0.001 0.000 0.257 60 G HA3 -0.224 3.736 3.960 0.001 0.000 0.257 60 G C -0.113 174.774 174.900 -0.022 0.000 1.010 60 G CA 0.443 45.536 45.100 -0.011 0.000 0.736 60 G HN 0.520 nan 8.290 nan 0.000 0.513 61 V N -0.967 118.931 119.914 -0.027 0.000 2.760 61 V HA 0.453 4.573 4.120 0.001 0.000 0.309 61 V C 1.212 177.341 176.094 0.057 0.000 1.077 61 V CA -0.768 61.510 62.300 -0.036 0.000 0.910 61 V CB 1.731 33.475 31.823 -0.132 0.000 1.008 61 V HN 0.254 nan 8.190 nan 0.000 0.424 62 R N 1.862 122.410 120.500 0.080 0.000 2.119 62 R HA 0.219 4.560 4.340 0.001 0.000 0.222 62 R C -0.083 176.360 176.300 0.237 0.000 1.088 62 R CA 0.798 56.984 56.100 0.144 0.000 0.984 62 R CB 0.373 30.718 30.300 0.075 0.000 0.884 62 R HN 0.495 nan 8.270 nan 0.000 0.447 63 V N 0.868 120.881 119.914 0.165 0.000 2.841 63 V HA 0.268 4.389 4.120 0.001 0.000 0.310 63 V C -0.717 175.405 176.094 0.047 0.000 1.090 63 V CA -0.980 61.436 62.300 0.193 0.000 0.930 63 V CB 2.581 34.459 31.823 0.093 0.000 1.014 63 V HN 0.011 nan 8.190 nan 0.000 0.425 64 K N 1.487 121.941 120.400 0.090 0.000 2.207 64 K HA 0.688 5.008 4.320 0.001 0.000 0.255 64 K C -0.757 175.823 176.600 -0.033 0.000 0.941 64 K CA -0.553 55.673 56.287 -0.102 0.000 0.825 64 K CB 2.140 34.526 32.500 -0.189 0.000 1.119 64 K HN 0.700 nan 8.250 nan 0.000 0.430 65 T N 2.027 116.466 114.554 -0.190 0.000 2.859 65 T HA 0.475 4.825 4.350 0.001 0.000 0.281 65 T C -1.150 173.387 174.700 -0.273 0.000 1.005 65 T CA -0.381 61.652 62.100 -0.112 0.000 1.025 65 T CB 0.391 69.208 68.868 -0.085 0.000 0.977 65 T HN 0.297 nan 8.240 nan 0.000 0.458 66 Y N 0.363 120.681 120.300 0.029 0.000 2.581 66 Y HA 0.414 4.964 4.550 0.000 0.000 0.345 66 Y C 0.326 176.259 175.900 0.055 0.000 1.036 66 Y CA -1.225 56.904 58.100 0.049 0.000 1.042 66 Y CB 1.506 40.014 38.460 0.079 0.000 1.289 66 Y HN 0.416 nan 8.280 nan 0.000 0.471 67 E N 2.905 123.251 120.200 0.242 0.000 2.249 67 E HA 0.204 4.554 4.350 0.001 0.000 0.280 67 E C -1.893 174.816 176.600 0.181 0.000 1.016 67 E CA -1.892 54.605 56.400 0.161 0.000 0.830 67 E CB 1.356 31.123 29.700 0.112 0.000 1.081 67 E HN 0.371 nan 8.360 nan 0.000 0.395 68 P HA -0.279 nan 4.420 nan 0.000 0.219 68 P C 1.072 178.437 177.300 0.109 0.000 1.161 68 P CA 1.711 64.905 63.100 0.156 0.000 0.909 68 P CB 0.241 32.027 31.700 0.144 0.000 0.793 69 E N -0.286 119.969 120.200 0.092 0.000 2.204 69 E HA -0.150 4.200 4.350 0.001 0.000 0.195 69 E C 1.950 178.605 176.600 0.092 0.000 0.990 69 E CA 1.591 58.035 56.400 0.073 0.000 0.821 69 E CB -1.331 28.407 29.700 0.063 0.000 0.750 69 E HN 0.235 nan 8.360 nan 0.000 0.477 70 A N 2.106 125.005 122.820 0.131 0.000 1.933 70 A HA 0.073 4.394 4.320 0.001 0.000 0.218 70 A C 1.750 179.401 177.584 0.112 0.000 1.175 70 A CA 1.311 53.447 52.037 0.165 0.000 0.628 70 A CB -0.571 18.613 19.000 0.306 0.000 0.814 70 A HN 0.452 nan 8.150 nan 0.000 0.444 71 I N -7.349 113.266 120.570 0.076 0.000 3.067 71 I HA 0.650 4.820 4.170 0.001 0.000 0.312 71 I C -0.453 175.746 176.117 0.136 0.000 1.073 71 I CA -1.436 59.896 61.300 0.053 0.000 1.016 71 I CB 1.327 39.267 38.000 -0.101 0.000 1.227 71 I HN 0.222 nan 8.210 nan 0.000 0.456 72 W N 4.894 126.212 121.300 0.031 0.000 2.368 72 W HA 0.624 5.285 4.660 0.001 0.000 0.316 72 W C -1.331 175.189 176.519 0.001 0.000 1.375 72 W CA -0.090 57.251 57.345 -0.008 0.000 1.261 72 W CB 0.558 29.996 29.460 -0.036 0.000 1.298 72 W HN 0.346 nan 8.180 nan 0.000 0.539 73 I N 9.716 129.707 120.570 -0.965 0.000 2.466 73 I HA 0.270 4.440 4.170 0.001 0.000 0.289 73 I C -1.639 173.397 176.117 -1.801 0.000 1.026 73 I CA -2.411 58.194 61.300 -1.158 0.000 1.078 73 I CB 1.918 39.615 38.000 -0.505 0.000 1.249 73 I HN 0.268 nan 8.210 nan 0.000 0.429 74 P HA 0.058 nan 4.420 nan 0.000 0.268 74 P C -0.752 176.078 177.300 -0.783 0.000 1.205 74 P CA -0.136 62.156 63.100 -1.348 0.000 0.771 74 P CB 0.569 31.701 31.700 -0.946 0.000 0.858 75 E N 2.373 122.261 120.200 -0.520 0.000 1.814 75 E HA 0.163 4.513 4.350 0.001 0.000 0.264 75 E C -0.065 176.363 176.600 -0.287 0.000 1.179 75 E CA -0.336 55.857 56.400 -0.344 0.000 0.972 75 E CB -0.039 29.523 29.700 -0.231 0.000 1.077 75 E HN 0.290 nan 8.360 nan 0.000 0.417 76 I N 3.233 123.610 120.570 -0.320 0.000 2.365 76 I HA 0.280 4.450 4.170 0.001 0.000 0.291 76 I C 0.587 176.520 176.117 -0.306 0.000 1.004 76 I CA -0.125 60.990 61.300 -0.307 0.000 1.311 76 I CB 0.837 38.636 38.000 -0.334 0.000 1.401 76 I HN 0.331 nan 8.210 nan 0.000 0.491 77 R N 4.457 124.776 120.500 -0.303 0.000 2.837 77 R HA 0.611 4.951 4.340 0.001 0.000 0.271 77 R C -1.325 174.768 176.300 -0.345 0.000 0.993 77 R CA -0.756 55.196 56.100 -0.247 0.000 0.931 77 R CB 2.079 32.315 30.300 -0.106 0.000 1.206 77 R HN 0.205 nan 8.270 nan 0.000 0.474 78 F N 0.099 120.008 119.950 -0.068 0.000 2.399 78 F HA 0.212 4.739 4.527 0.000 0.000 0.334 78 F C 1.352 177.168 175.800 0.027 0.000 1.097 78 F CA -0.537 57.448 58.000 -0.024 0.000 1.076 78 F CB 1.390 40.348 39.000 -0.069 0.000 1.162 78 F HN 0.199 nan 8.300 nan 0.000 0.495 79 V N 1.142 121.216 119.914 0.267 0.000 2.283 79 V HA -0.188 3.932 4.120 0.001 0.000 0.239 79 V C 1.417 177.619 176.094 0.179 0.000 1.035 79 V CA 1.202 63.615 62.300 0.189 0.000 1.018 79 V CB -0.432 31.490 31.823 0.166 0.000 0.658 79 V HN 0.809 nan 8.190 nan 0.000 0.459 80 N N 2.351 121.199 118.700 0.246 0.000 2.878 80 N HA 0.069 4.809 4.740 0.001 0.000 0.282 80 N C -0.320 175.234 175.510 0.073 0.000 1.284 80 N CA 0.193 53.348 53.050 0.174 0.000 1.053 80 N CB -0.070 38.577 38.487 0.266 0.000 1.382 80 N HN 0.477 nan 8.380 nan 0.000 0.529 81 V N -3.639 116.308 119.914 0.056 0.000 2.881 81 V HA 0.408 4.529 4.120 0.001 0.000 0.316 81 V C 1.048 177.134 176.094 -0.013 0.000 1.070 81 V CA -0.895 61.393 62.300 -0.020 0.000 0.976 81 V CB 2.091 33.900 31.823 -0.023 0.000 1.038 81 V HN 0.010 nan 8.190 nan 0.000 0.446 82 E N 1.946 122.119 120.200 -0.044 0.000 2.016 82 E HA -0.011 4.340 4.350 0.001 0.000 0.190 82 E C -0.073 176.520 176.600 -0.012 0.000 0.985 82 E CA 1.439 57.822 56.400 -0.029 0.000 0.802 82 E CB 0.105 29.777 29.700 -0.046 0.000 0.762 82 E HN 0.868 nan 8.360 nan 0.000 0.448 83 N N -0.954 117.737 118.700 -0.014 0.000 2.380 83 N HA 0.396 5.136 4.740 0.001 0.000 0.290 83 N C -1.217 174.302 175.510 0.014 0.000 1.236 83 N CA -0.415 52.636 53.050 0.002 0.000 0.780 83 N CB 1.570 40.058 38.487 0.001 0.000 1.438 83 N HN 0.081 nan 8.380 nan 0.000 0.491 84 A N 0.732 123.569 122.820 0.028 0.000 2.546 84 A HA 0.132 4.452 4.320 0.001 0.000 0.243 84 A C 0.379 177.997 177.584 0.057 0.000 1.063 84 A CA -0.040 52.026 52.037 0.049 0.000 0.757 84 A CB -0.280 18.743 19.000 0.038 0.000 0.991 84 A HN 0.767 nan 8.150 nan 0.000 0.503 85 R N 1.856 122.409 120.500 0.089 0.000 2.697 85 R HA 0.107 4.447 4.340 0.001 0.000 0.265 85 R C -0.954 175.423 176.300 0.129 0.000 1.009 85 R CA -0.036 56.132 56.100 0.112 0.000 1.099 85 R CB 0.237 30.624 30.300 0.144 0.000 0.965 85 R HN 0.516 nan 8.270 nan 0.000 0.428 86 D N 1.353 121.839 120.400 0.143 0.000 2.380 86 D HA 0.369 5.010 4.640 0.001 0.000 0.230 86 D C -1.050 175.359 176.300 0.182 0.000 1.154 86 D CA 0.092 54.166 54.000 0.124 0.000 0.859 86 D CB 1.129 41.981 40.800 0.087 0.000 1.045 86 D HN 0.673 nan 8.370 nan 0.000 0.495 87 A N 3.397 126.321 122.820 0.174 0.000 2.374 87 A HA 0.630 4.950 4.320 0.001 0.000 0.317 87 A C -0.958 176.719 177.584 0.155 0.000 1.094 87 A CA -0.800 51.365 52.037 0.214 0.000 0.765 87 A CB 1.315 20.465 19.000 0.251 0.000 1.268 87 A HN 0.403 nan 8.150 nan 0.000 0.438 88 D N 1.031 121.522 120.400 0.152 0.000 2.593 88 D HA 0.410 5.050 4.640 0.001 0.000 0.251 88 D C -0.612 175.743 176.300 0.092 0.000 1.140 88 D CA -0.096 53.968 54.000 0.106 0.000 0.855 88 D CB 1.922 42.775 40.800 0.087 0.000 1.267 88 D HN 0.188 nan 8.370 nan 0.000 0.532 89 V N 3.148 123.095 119.914 0.055 0.000 2.479 89 V HA 0.010 4.131 4.120 0.001 0.000 0.281 89 V C 1.483 177.549 176.094 -0.047 0.000 1.031 89 V CA 0.008 62.283 62.300 -0.042 0.000 1.038 89 V CB 1.223 33.037 31.823 -0.015 0.000 0.981 89 V HN 0.422 nan 8.190 nan 0.000 0.478 90 V N 3.644 123.500 119.914 -0.096 0.000 2.426 90 V HA 0.103 4.224 4.120 0.001 0.000 0.242 90 V C 0.544 176.581 176.094 -0.095 0.000 1.036 90 V CA 1.509 63.775 62.300 -0.056 0.000 1.044 90 V CB -0.044 31.756 31.823 -0.040 0.000 0.688 90 V HN 1.090 nan 8.190 nan 0.000 0.462 91 D N -1.851 118.448 120.400 -0.169 0.000 2.787 91 D HA 0.362 5.002 4.640 0.001 0.000 0.215 91 D C -1.457 174.766 176.300 -0.129 0.000 1.246 91 D CA -0.402 53.525 54.000 -0.121 0.000 0.798 91 D CB 1.222 41.956 40.800 -0.110 0.000 1.649 91 D HN 0.104 nan 8.370 nan 0.000 0.507 92 I N 2.602 123.158 120.570 -0.023 0.000 2.448 92 I HA 0.372 4.542 4.170 0.001 0.000 0.281 92 I C -0.510 175.655 176.117 0.079 0.000 1.027 92 I CA -0.553 60.783 61.300 0.060 0.000 1.111 92 I CB 1.831 39.936 38.000 0.175 0.000 1.236 92 I HN 0.221 nan 8.210 nan 0.000 0.452 93 S N 4.780 120.503 115.700 0.039 0.000 2.472 93 S HA 0.650 5.120 4.470 0.001 0.000 0.303 93 S C -0.408 174.227 174.600 0.059 0.000 1.099 93 S CA -0.524 57.706 58.200 0.051 0.000 1.077 93 S CB 1.951 65.157 63.200 0.009 0.000 1.031 93 S HN 0.271 nan 8.310 nan 0.000 0.487 94 V N 3.944 123.952 119.914 0.156 0.000 2.409 94 V HA 0.492 4.613 4.120 0.001 0.000 0.291 94 V C 0.328 176.557 176.094 0.226 0.000 1.020 94 V CA -0.785 61.627 62.300 0.185 0.000 0.848 94 V CB 1.498 33.540 31.823 0.364 0.000 0.990 94 V HN 0.955 nan 8.190 nan 0.000 0.430 95 S N 5.114 120.844 115.700 0.051 0.000 2.669 95 S HA 0.462 4.932 4.470 0.001 0.000 0.270 95 S C -1.826 172.561 174.600 -0.355 0.000 1.225 95 S CA -1.299 56.885 58.200 -0.026 0.000 0.991 95 S CB 1.394 64.557 63.200 -0.061 0.000 0.987 95 S HN 0.478 nan 8.310 nan 0.000 0.552 96 P HA -0.116 nan 4.420 nan 0.000 0.218 96 P C 0.806 177.686 177.300 -0.700 0.000 1.148 96 P CA 1.332 63.739 63.100 -1.155 0.000 0.822 96 P CB -0.186 31.179 31.700 -0.560 0.000 0.784 97 D N -1.404 118.780 120.400 -0.360 0.000 2.336 97 D HA 0.027 4.667 4.640 0.001 0.000 0.229 97 D C 1.167 177.365 176.300 -0.170 0.000 1.061 97 D CA 0.612 54.483 54.000 -0.215 0.000 0.875 97 D CB -0.953 39.766 40.800 -0.135 0.000 0.904 97 D HN 0.204 nan 8.370 nan 0.000 0.525 98 G N 0.283 108.962 108.800 -0.202 0.000 2.160 98 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 98 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 98 G C 0.164 174.993 174.900 -0.119 0.000 1.022 98 G CA 0.304 45.339 45.100 -0.109 0.000 0.741 98 G HN 0.411 nan 8.290 nan 0.000 0.508 99 T N 0.832 115.302 114.554 -0.139 0.000 2.761 99 T HA 0.475 4.825 4.350 0.001 0.000 0.296 99 T C 0.675 175.230 174.700 -0.241 0.000 0.934 99 T CA -0.142 61.857 62.100 -0.169 0.000 1.091 99 T CB 1.835 70.632 68.868 -0.119 0.000 0.896 99 T HN 0.448 nan 8.240 nan 0.000 0.515 100 V N 5.025 124.652 119.914 -0.478 0.000 2.481 100 V HA 0.353 4.473 4.120 0.001 0.000 0.286 100 V C 0.204 175.975 176.094 -0.538 0.000 1.042 100 V CA -0.699 61.228 62.300 -0.623 0.000 0.928 100 V CB 1.385 32.519 31.823 -1.149 0.000 0.986 100 V HN 0.781 nan 8.190 nan 0.000 0.462 101 Q N 3.506 123.138 119.800 -0.280 0.000 2.394 101 Q HA 0.364 4.704 4.340 0.001 0.000 0.261 101 Q C -1.576 174.407 176.000 -0.030 0.000 1.023 101 Q CA -0.478 55.248 55.803 -0.128 0.000 0.720 101 Q CB 2.357 31.050 28.738 -0.075 0.000 1.241 101 Q HN 0.806 nan 8.270 nan 0.000 0.483 102 Y N 2.965 123.209 120.300 -0.093 0.000 2.361 102 Y HA 0.595 5.146 4.550 0.000 0.000 0.332 102 Y C -1.547 174.376 175.900 0.039 0.000 1.101 102 Y CA -0.923 57.193 58.100 0.028 0.000 1.137 102 Y CB 0.945 39.524 38.460 0.198 0.000 1.207 102 Y HN 0.554 nan 8.280 nan 0.000 0.463 103 L N 6.253 127.184 121.223 -0.486 0.000 2.464 103 L HA 0.468 4.808 4.340 0.001 0.000 0.266 103 L C -1.654 174.922 176.870 -0.491 0.000 0.965 103 L CA -0.323 54.292 54.840 -0.374 0.000 0.833 103 L CB 2.009 43.871 42.059 -0.328 0.000 1.296 103 L HN 0.822 nan 8.230 nan 0.000 0.405 104 E N 3.585 123.691 120.200 -0.156 0.000 2.367 104 E HA 0.618 4.968 4.350 0.001 0.000 0.273 104 E C -1.322 175.499 176.600 0.368 0.000 0.903 104 E CA -1.100 55.335 56.400 0.059 0.000 0.764 104 E CB 2.068 31.869 29.700 0.169 0.000 1.252 104 E HN 0.520 nan 8.360 nan 0.000 0.446 105 R N 2.385 123.094 120.500 0.349 0.000 2.387 105 R HA 0.486 4.826 4.340 0.001 0.000 0.314 105 R C -1.379 175.065 176.300 0.240 0.000 0.958 105 R CA -0.620 55.664 56.100 0.308 0.000 0.846 105 R CB 0.713 31.117 30.300 0.174 0.000 1.147 105 R HN 0.616 nan 8.270 nan 0.000 0.447 106 F N 0.804 120.818 119.950 0.106 0.000 2.611 106 F HA 0.723 5.250 4.527 0.000 0.000 0.324 106 F C -1.203 174.597 175.800 0.000 0.000 1.061 106 F CA -0.963 57.079 58.000 0.071 0.000 0.954 106 F CB 1.892 40.969 39.000 0.129 0.000 1.301 106 F HN 0.400 nan 8.300 nan 0.000 0.482 107 S N 1.310 117.043 115.700 0.055 0.000 2.538 107 S HA 0.967 5.437 4.470 0.001 0.000 0.288 107 S C -1.033 173.617 174.600 0.084 0.000 1.108 107 S CA -0.286 57.883 58.200 -0.050 0.000 0.971 107 S CB 1.322 64.513 63.200 -0.015 0.000 1.041 107 S HN 1.706 nan 8.310 nan 0.000 0.483 108 A N 1.946 124.740 122.820 -0.043 0.000 2.594 108 A HA 0.802 5.122 4.320 0.001 0.000 0.295 108 A C -0.972 176.452 177.584 -0.266 0.000 1.071 108 A CA -0.927 51.040 52.037 -0.117 0.000 0.685 108 A CB 1.495 20.390 19.000 -0.175 0.000 1.285 108 A HN 0.869 nan 8.150 nan 0.000 0.405 109 R N 1.453 121.804 120.500 -0.249 0.000 2.215 109 R HA 0.546 4.886 4.340 0.001 0.000 0.337 109 R C -1.233 174.849 176.300 -0.364 0.000 1.010 109 R CA -0.236 55.674 56.100 -0.317 0.000 0.871 109 R CB 0.662 30.843 30.300 -0.198 0.000 1.134 109 R HN 0.541 nan 8.270 nan 0.000 0.477 110 V N 5.447 124.984 119.914 -0.629 0.000 2.498 110 V HA 0.188 4.308 4.120 0.001 0.000 0.279 110 V C 0.151 176.028 176.094 -0.361 0.000 1.048 110 V CA -0.772 61.160 62.300 -0.614 0.000 0.967 110 V CB 1.458 32.607 31.823 -1.125 0.000 0.988 110 V HN 0.565 nan 8.190 nan 0.000 0.473 111 L N 4.512 125.662 121.223 -0.122 0.000 2.268 111 L HA 0.493 4.833 4.340 0.001 0.000 0.289 111 L C 0.145 177.078 176.870 0.104 0.000 1.064 111 L CA 0.768 55.610 54.840 0.004 0.000 0.824 111 L CB 0.823 42.898 42.059 0.027 0.000 1.202 111 L HN 0.797 nan 8.230 nan 0.000 0.433 112 S N 7.108 122.905 115.700 0.162 0.000 2.736 112 S HA 0.611 5.082 4.470 0.001 0.000 0.285 112 S C -2.584 172.122 174.600 0.176 0.000 1.163 112 S CA -0.923 57.413 58.200 0.227 0.000 1.025 112 S CB 1.661 65.068 63.200 0.344 0.000 1.030 112 S HN 0.389 nan 8.310 nan 0.000 0.486 113 P HA 0.297 nan 4.420 nan 0.000 0.272 113 P C -1.022 176.336 177.300 0.095 0.000 1.223 113 P CA -0.365 62.820 63.100 0.141 0.000 0.784 113 P CB 0.557 32.337 31.700 0.133 0.000 0.923 114 L N 1.317 122.579 121.223 0.064 0.000 2.342 114 L HA 0.446 4.786 4.340 0.001 0.000 0.271 114 L C 0.352 177.129 176.870 -0.155 0.000 1.008 114 L CA -0.796 53.951 54.840 -0.155 0.000 0.818 114 L CB 1.581 43.372 42.059 -0.445 0.000 1.296 114 L HN 0.239 nan 8.230 nan 0.000 0.427 115 D N 1.038 121.322 120.400 -0.192 0.000 2.428 115 D HA 0.231 4.872 4.640 0.001 0.000 0.221 115 D C 0.223 176.474 176.300 -0.083 0.000 1.123 115 D CA -0.208 53.746 54.000 -0.076 0.000 0.869 115 D CB 0.652 41.395 40.800 -0.095 0.000 1.032 115 D HN 0.254 nan 8.370 nan 0.000 0.506 116 F N 2.052 122.219 119.950 0.362 0.000 2.811 116 F HA 0.175 4.703 4.527 0.000 0.000 0.301 116 F C 2.259 178.289 175.800 0.382 0.000 1.151 116 F CA -0.047 58.165 58.000 0.353 0.000 1.412 116 F CB 0.032 39.170 39.000 0.231 0.000 1.113 116 F HN 0.264 nan 8.300 nan 0.000 0.579 117 R N 0.428 121.168 120.500 0.401 0.000 2.113 117 R HA -0.173 4.167 4.340 0.001 0.000 0.244 117 R C 1.589 178.076 176.300 0.311 0.000 1.142 117 R CA 1.640 57.940 56.100 0.332 0.000 0.953 117 R CB -0.221 30.099 30.300 0.034 0.000 0.860 117 R HN 0.231 nan 8.270 nan 0.000 0.438 118 R N -0.783 119.818 120.500 0.168 0.000 2.388 118 R HA 0.054 4.395 4.340 0.001 0.000 0.247 118 R C -0.397 176.080 176.300 0.296 0.000 0.931 118 R CA -0.355 55.789 56.100 0.073 0.000 1.082 118 R CB 0.201 30.429 30.300 -0.120 0.000 1.135 118 R HN 0.170 nan 8.270 nan 0.000 0.525 119 Y N 3.487 123.898 120.300 0.185 0.000 2.712 119 Y HA -0.011 4.539 4.550 0.001 0.000 0.333 119 Y C -1.627 174.275 175.900 0.004 0.000 1.225 119 Y CA -1.538 56.610 58.100 0.079 0.000 1.499 119 Y CB 0.813 39.394 38.460 0.201 0.000 1.288 119 Y HN -0.017 nan 8.280 nan 0.000 0.575 120 P HA 0.072 nan 4.420 nan 0.000 0.258 120 P C -0.526 176.175 177.300 -0.999 0.000 1.416 120 P CA 0.467 62.654 63.100 -1.522 0.000 0.927 120 P CB -0.366 29.884 31.700 -2.416 0.000 1.444 121 F N 0.786 120.660 119.950 -0.126 0.000 2.730 121 F HA 0.155 4.683 4.527 0.001 0.000 0.295 121 F C 1.098 176.945 175.800 0.078 0.000 1.143 121 F CA -0.938 57.033 58.000 -0.048 0.000 1.367 121 F CB -0.220 38.726 39.000 -0.091 0.000 0.970 121 F HN -0.052 nan 8.300 nan 0.000 0.514 122 D N -0.637 119.840 120.400 0.129 0.000 2.348 122 D HA 0.349 4.990 4.640 0.001 0.000 0.249 122 D C -0.256 176.151 176.300 0.179 0.000 1.110 122 D CA -0.226 53.868 54.000 0.156 0.000 0.967 122 D CB 1.879 42.774 40.800 0.158 0.000 1.139 122 D HN -0.083 nan 8.370 nan 0.000 0.466 123 S N -0.149 115.662 115.700 0.185 0.000 2.599 123 S HA 0.444 4.914 4.470 0.001 0.000 0.294 123 S C -0.682 174.011 174.600 0.156 0.000 1.094 123 S CA -0.809 57.520 58.200 0.214 0.000 0.931 123 S CB 2.026 65.313 63.200 0.145 0.000 1.093 123 S HN 0.408 nan 8.310 nan 0.000 0.488 124 Q N 0.723 120.592 119.800 0.115 0.000 2.456 124 Q HA 0.511 4.851 4.340 0.001 0.000 0.283 124 Q C -1.315 174.635 176.000 -0.084 0.000 1.084 124 Q CA -0.645 55.145 55.803 -0.022 0.000 0.801 124 Q CB 2.023 30.680 28.738 -0.136 0.000 1.434 124 Q HN 0.599 nan 8.270 nan 0.000 0.419 125 T N 1.747 116.241 114.554 -0.101 0.000 2.977 125 T HA 0.479 4.830 4.350 0.001 0.000 0.346 125 T C 0.202 174.733 174.700 -0.282 0.000 1.140 125 T CA -0.415 61.575 62.100 -0.184 0.000 1.040 125 T CB 0.048 68.836 68.868 -0.132 0.000 1.046 125 T HN 0.226 nan 8.240 nan 0.000 0.494 126 L N 3.973 124.994 121.223 -0.336 0.000 2.397 126 L HA 0.437 4.777 4.340 0.001 0.000 0.271 126 L C 0.639 177.318 176.870 -0.319 0.000 1.148 126 L CA -0.660 54.016 54.840 -0.273 0.000 0.825 126 L CB 0.391 42.106 42.059 -0.572 0.000 1.117 126 L HN 0.511 nan 8.230 nan 0.000 0.456 127 H N 3.514 122.617 119.070 0.056 0.000 2.569 127 H HA 0.565 5.122 4.556 0.000 0.000 0.357 127 H C -0.731 174.594 175.328 -0.005 0.000 1.153 127 H CA -0.584 55.403 56.048 -0.101 0.000 1.193 127 H CB 2.738 32.255 29.762 -0.408 0.000 1.602 127 H HN 0.413 nan 8.280 nan 0.000 0.523 128 I N 3.346 123.964 120.570 0.080 0.000 2.476 128 I HA 0.111 4.281 4.170 0.001 0.000 0.281 128 I C -1.126 175.114 176.117 0.206 0.000 1.040 128 I CA -0.579 60.854 61.300 0.222 0.000 1.094 128 I CB 0.920 39.134 38.000 0.357 0.000 1.219 128 I HN 0.369 nan 8.210 nan 0.000 0.450 129 Y N 6.174 126.707 120.300 0.388 0.000 2.367 129 Y HA 0.409 4.959 4.550 0.000 0.000 0.342 129 Y C 0.165 176.202 175.900 0.229 0.000 0.979 129 Y CA -0.471 57.808 58.100 0.298 0.000 1.161 129 Y CB 0.939 39.519 38.460 0.199 0.000 1.155 129 Y HN 0.356 nan 8.280 nan 0.000 0.503 130 L N 5.326 126.729 121.223 0.300 0.000 2.326 130 L HA 0.498 4.839 4.340 0.001 0.000 0.278 130 L C -0.401 176.484 176.870 0.025 0.000 1.092 130 L CA -0.475 54.362 54.840 -0.005 0.000 0.810 130 L CB 1.386 43.462 42.059 0.028 0.000 1.153 130 L HN 0.671 nan 8.230 nan 0.000 0.439 131 I N 2.821 123.334 120.570 -0.094 0.000 2.865 131 I HA 0.553 4.724 4.170 0.001 0.000 0.302 131 I C -1.461 174.583 176.117 -0.121 0.000 1.140 131 I CA -0.594 60.672 61.300 -0.057 0.000 1.021 131 I CB 2.785 40.784 38.000 -0.002 0.000 1.233 131 I HN 0.268 nan 8.210 nan 0.000 0.427 132 V N 6.363 126.209 119.914 -0.114 0.000 2.777 132 V HA 0.529 4.649 4.120 0.001 0.000 0.306 132 V C -1.004 175.011 176.094 -0.132 0.000 1.112 132 V CA -0.519 61.704 62.300 -0.129 0.000 0.917 132 V CB 2.125 33.874 31.823 -0.124 0.000 1.018 132 V HN 0.809 nan 8.190 nan 0.000 0.426 133 R N 4.164 124.592 120.500 -0.120 0.000 2.368 133 R HA 0.641 4.981 4.340 0.001 0.000 0.302 133 R C -0.258 175.988 176.300 -0.089 0.000 1.002 133 R CA -0.242 55.786 56.100 -0.121 0.000 0.929 133 R CB 1.459 31.699 30.300 -0.100 0.000 1.073 133 R HN 0.751 nan 8.270 nan 0.000 0.464 134 S N 2.719 118.361 115.700 -0.096 0.000 2.580 134 S HA 0.194 4.664 4.470 0.001 0.000 0.274 134 S C 0.230 174.797 174.600 -0.054 0.000 1.329 134 S CA -0.783 57.375 58.200 -0.070 0.000 1.036 134 S CB 1.223 64.375 63.200 -0.081 0.000 0.919 134 S HN 0.493 nan 8.310 nan 0.000 0.515 135 V N 0.338 120.227 119.914 -0.040 0.000 3.369 135 V HA 0.379 4.500 4.120 0.001 0.000 0.309 135 V C 1.320 177.386 176.094 -0.046 0.000 1.069 135 V CA -0.547 61.733 62.300 -0.033 0.000 1.042 135 V CB 0.539 32.352 31.823 -0.016 0.000 1.192 135 V HN 0.868 nan 8.190 nan 0.000 0.447 136 D N 0.479 120.854 120.400 -0.041 0.000 2.097 136 D HA -0.172 4.469 4.640 0.001 0.000 0.197 136 D C 2.010 178.278 176.300 -0.054 0.000 0.984 136 D CA 2.211 56.185 54.000 -0.043 0.000 0.826 136 D CB 0.073 40.853 40.800 -0.034 0.000 0.973 136 D HN 0.927 nan 8.370 nan 0.000 0.460 137 T N -0.918 113.595 114.554 -0.068 0.000 2.833 137 T HA -0.136 4.214 4.350 0.001 0.000 0.269 137 T C 1.378 176.023 174.700 -0.092 0.000 1.054 137 T CA 0.621 62.671 62.100 -0.083 0.000 1.135 137 T CB 0.090 68.895 68.868 -0.104 0.000 0.869 137 T HN 0.323 nan 8.240 nan 0.000 0.466 138 R N 0.015 120.456 120.500 -0.099 0.000 2.712 138 R HA 0.457 4.798 4.340 0.001 0.000 0.272 138 R C -2.092 174.159 176.300 -0.082 0.000 1.032 138 R CA -0.975 55.067 56.100 -0.096 0.000 0.874 138 R CB 0.524 30.753 30.300 -0.119 0.000 1.256 138 R HN -0.037 nan 8.270 nan 0.000 0.468 139 N N 1.498 120.156 118.700 -0.070 0.000 2.422 139 N HA 0.285 5.025 4.740 0.001 0.000 0.264 139 N C -0.819 174.657 175.510 -0.056 0.000 1.063 139 N CA -0.463 52.550 53.050 -0.061 0.000 0.959 139 N CB 0.576 39.032 38.487 -0.052 0.000 1.087 139 N HN 0.519 nan 8.380 nan 0.000 0.483 140 I N 2.795 123.334 120.570 -0.051 0.000 2.321 140 I HA 0.334 4.505 4.170 0.001 0.000 0.291 140 I C -0.255 175.840 176.117 -0.037 0.000 0.998 140 I CA -1.023 60.257 61.300 -0.032 0.000 1.227 140 I CB 1.374 39.371 38.000 -0.006 0.000 1.368 140 I HN 0.082 nan 8.210 nan 0.000 0.466 141 V N 7.292 127.198 119.914 -0.015 0.000 2.628 141 V HA 0.484 4.604 4.120 0.001 0.000 0.306 141 V C 0.039 176.141 176.094 0.014 0.000 1.045 141 V CA -0.617 61.678 62.300 -0.007 0.000 0.905 141 V CB 2.554 34.376 31.823 -0.002 0.000 0.997 141 V HN 0.509 nan 8.190 nan 0.000 0.436 142 L N 3.980 125.214 121.223 0.017 0.000 2.343 142 L HA 0.894 5.235 4.340 0.001 0.000 0.275 142 L C 0.079 176.981 176.870 0.054 0.000 1.056 142 L CA -0.352 54.513 54.840 0.041 0.000 0.804 142 L CB 1.712 43.798 42.059 0.045 0.000 1.203 142 L HN 0.748 nan 8.230 nan 0.000 0.440 143 A N 2.091 124.955 122.820 0.074 0.000 2.539 143 A HA 0.730 5.050 4.320 0.001 0.000 0.296 143 A C -1.215 176.421 177.584 0.086 0.000 1.073 143 A CA -0.480 51.597 52.037 0.066 0.000 0.700 143 A CB 1.887 20.926 19.000 0.065 0.000 1.296 143 A HN 0.323 nan 8.150 nan 0.000 0.405 144 V N 2.108 122.055 119.914 0.055 0.000 2.383 144 V HA 0.304 4.425 4.120 0.001 0.000 0.275 144 V C -0.457 175.681 176.094 0.074 0.000 1.036 144 V CA -0.281 62.056 62.300 0.062 0.000 0.889 144 V CB 1.399 33.194 31.823 -0.045 0.000 0.985 144 V HN 0.857 nan 8.190 nan 0.000 0.459 145 D N 4.618 125.087 120.400 0.116 0.000 2.479 145 D HA 0.247 4.887 4.640 0.001 0.000 0.218 145 D C 1.050 177.414 176.300 0.107 0.000 1.131 145 D CA -0.222 53.839 54.000 0.100 0.000 0.916 145 D CB 0.969 41.835 40.800 0.110 0.000 1.022 145 D HN 0.436 nan 8.370 nan 0.000 0.515 146 L N 2.439 123.707 121.223 0.074 0.000 2.189 146 L HA -0.176 4.165 4.340 0.001 0.000 0.214 146 L C 2.025 178.954 176.870 0.098 0.000 1.097 146 L CA 0.971 55.854 54.840 0.071 0.000 0.764 146 L CB -0.204 41.877 42.059 0.038 0.000 0.900 146 L HN 0.365 nan 8.230 nan 0.000 0.436 147 E N 0.383 120.637 120.200 0.091 0.000 2.268 147 E HA -0.157 4.194 4.350 0.001 0.000 0.195 147 E C 1.411 178.084 176.600 0.121 0.000 0.995 147 E CA 1.014 57.468 56.400 0.091 0.000 0.836 147 E CB 0.183 29.922 29.700 0.065 0.000 0.763 147 E HN 0.328 nan 8.360 nan 0.000 0.491 148 K N -0.682 119.811 120.400 0.155 0.000 2.438 148 K HA 0.211 4.531 4.320 0.001 0.000 0.205 148 K C -1.020 175.769 176.600 0.315 0.000 1.033 148 K CA -0.162 56.245 56.287 0.200 0.000 1.089 148 K CB 1.699 34.295 32.500 0.160 0.000 0.857 148 K HN -0.123 nan 8.250 nan 0.000 0.522 149 V N 0.837 120.941 119.914 0.318 0.000 2.398 149 V HA 0.696 4.816 4.120 0.001 0.000 0.286 149 V C 0.424 176.763 176.094 0.409 0.000 1.026 149 V CA -0.647 61.888 62.300 0.392 0.000 0.868 149 V CB 1.331 33.313 31.823 0.265 0.000 0.982 149 V HN 0.428 nan 8.190 nan 0.000 0.443 150 G N 4.290 113.406 108.800 0.527 0.000 2.427 150 G HA2 0.674 4.635 3.960 0.001 0.000 0.306 150 G HA3 0.674 4.635 3.960 0.001 0.000 0.306 150 G C -1.574 173.305 174.900 -0.036 0.000 1.280 150 G CA -0.519 44.806 45.100 0.375 0.000 0.837 150 G HN 0.803 nan 8.290 nan 0.000 0.482 151 K N -0.678 119.470 120.400 -0.421 0.000 2.562 151 K HA 0.485 4.806 4.320 0.001 0.000 0.267 151 K C -1.214 175.073 176.600 -0.522 0.000 0.938 151 K CA -0.816 55.064 56.287 -0.678 0.000 0.840 151 K CB 1.899 34.211 32.500 -0.313 0.000 1.390 151 K HN 0.792 nan 8.250 nan 0.000 0.428 152 N N 0.815 119.261 118.700 -0.423 0.000 2.483 152 N HA 0.046 4.786 4.740 0.001 0.000 0.269 152 N C 0.080 175.584 175.510 -0.010 0.000 1.209 152 N CA 0.007 53.040 53.050 -0.029 0.000 0.969 152 N CB 0.854 39.412 38.487 0.118 0.000 1.173 152 N HN 0.527 nan 8.380 nan 0.000 0.475 153 D N 0.218 120.647 120.400 0.047 0.000 2.149 153 D HA -0.158 4.483 4.640 0.001 0.000 0.198 153 D C 0.365 176.688 176.300 0.037 0.000 0.990 153 D CA 1.306 55.330 54.000 0.040 0.000 0.839 153 D CB -0.234 40.595 40.800 0.048 0.000 0.948 153 D HN 0.673 nan 8.370 nan 0.000 0.460 154 D N 0.594 121.019 120.400 0.041 0.000 2.371 154 D HA -0.045 4.596 4.640 0.001 0.000 0.221 154 D C 0.564 176.942 176.300 0.130 0.000 0.986 154 D CA 0.044 54.079 54.000 0.059 0.000 0.899 154 D CB -0.063 40.763 40.800 0.043 0.000 0.902 154 D HN 0.065 nan 8.370 nan 0.000 0.530 155 V N 2.816 122.770 119.914 0.067 0.000 2.420 155 V HA 0.001 4.121 4.120 0.001 0.000 0.274 155 V C 0.008 176.175 176.094 0.123 0.000 1.003 155 V CA 0.023 62.350 62.300 0.044 0.000 1.092 155 V CB -1.344 30.424 31.823 -0.091 0.000 1.002 155 V HN 0.039 nan 8.190 nan 0.000 0.473 156 F N 5.279 125.214 119.950 -0.025 0.000 2.532 156 F HA 0.840 5.367 4.527 0.000 0.000 0.321 156 F C -1.110 174.707 175.800 0.028 0.000 1.089 156 F CA -2.016 55.986 58.000 0.003 0.000 0.926 156 F CB 1.655 40.657 39.000 0.004 0.000 1.168 156 F HN 0.272 nan 8.300 nan 0.000 0.459 157 L N 4.053 125.216 121.223 -0.100 0.000 2.377 157 L HA 0.458 4.798 4.340 0.001 0.000 0.270 157 L C -0.278 176.649 176.870 0.094 0.000 0.991 157 L CA -0.039 54.708 54.840 -0.155 0.000 0.851 157 L CB 1.223 43.210 42.059 -0.119 0.000 1.218 157 L HN 0.867 nan 8.230 nan 0.000 0.420 158 T N 4.340 118.927 114.554 0.054 0.000 2.718 158 T HA 0.267 4.617 4.350 0.001 0.000 0.265 158 T C 1.226 176.093 174.700 0.278 0.000 1.014 158 T CA 1.418 63.655 62.100 0.229 0.000 1.172 158 T CB -0.177 68.810 68.868 0.199 0.000 1.007 158 T HN 1.203 nan 8.240 nan 0.000 0.500 159 G N 2.406 111.313 108.800 0.179 0.000 2.168 159 G HA2 -0.235 3.726 3.960 0.001 0.000 0.257 159 G HA3 -0.235 3.726 3.960 0.001 0.000 0.257 159 G C -0.243 174.557 174.900 -0.166 0.000 0.997 159 G CA -0.010 45.103 45.100 0.023 0.000 0.708 159 G HN 0.708 nan 8.290 nan 0.000 0.520 160 W N -0.591 120.740 121.300 0.051 0.000 3.033 160 W HA 0.617 5.277 4.660 0.001 0.000 0.336 160 W C -0.718 175.814 176.519 0.020 0.000 1.173 160 W CA -0.874 56.488 57.345 0.029 0.000 1.185 160 W CB 1.389 30.846 29.460 -0.004 0.000 1.425 160 W HN -0.069 nan 8.180 nan 0.000 0.536 161 D N 1.925 122.493 120.400 0.280 0.000 2.278 161 D HA 0.407 5.047 4.640 0.001 0.000 0.245 161 D C -0.653 175.737 176.300 0.150 0.000 1.052 161 D CA -0.399 53.701 54.000 0.167 0.000 0.834 161 D CB 1.889 42.756 40.800 0.112 0.000 1.194 161 D HN 0.167 nan 8.370 nan 0.000 0.481 162 I N 2.733 123.359 120.570 0.093 0.000 2.291 162 I HA 0.032 4.202 4.170 0.001 0.000 0.292 162 I C 1.439 177.585 176.117 0.049 0.000 1.064 162 I CA -0.166 61.161 61.300 0.045 0.000 1.269 162 I CB 1.070 39.071 38.000 0.002 0.000 1.418 162 I HN 0.238 nan 8.210 nan 0.000 0.485 163 E N 3.247 123.476 120.200 0.049 0.000 2.021 163 E HA -0.023 4.327 4.350 0.001 0.000 0.189 163 E C 0.250 176.877 176.600 0.045 0.000 0.980 163 E CA 0.939 57.368 56.400 0.048 0.000 0.803 163 E CB 0.281 30.010 29.700 0.048 0.000 0.766 163 E HN 0.703 nan 8.360 nan 0.000 0.449 164 S N -1.339 114.389 115.700 0.046 0.000 2.537 164 S HA 0.494 4.965 4.470 0.001 0.000 0.271 164 S C -1.498 173.176 174.600 0.125 0.000 1.148 164 S CA -0.970 57.270 58.200 0.066 0.000 0.868 164 S CB 0.903 64.123 63.200 0.032 0.000 1.115 164 S HN 0.064 nan 8.310 nan 0.000 0.461 165 F N 2.995 122.934 119.950 -0.019 0.000 2.430 165 F HA 0.663 5.190 4.527 0.001 0.000 0.362 165 F C -0.091 175.731 175.800 0.037 0.000 1.103 165 F CA 0.075 58.074 58.000 -0.001 0.000 1.045 165 F CB 1.332 40.330 39.000 -0.003 0.000 1.276 165 F HN 0.991 nan 8.300 nan 0.000 0.444 166 T N 2.149 116.457 114.554 -0.409 0.000 2.916 166 T HA 0.934 5.284 4.350 0.001 0.000 0.292 166 T C -0.893 173.503 174.700 -0.507 0.000 1.064 166 T CA -0.916 60.968 62.100 -0.360 0.000 1.011 166 T CB 1.792 70.554 68.868 -0.178 0.000 1.152 166 T HN 0.802 nan 8.240 nan 0.000 0.510 167 A N 1.003 123.550 122.820 -0.454 0.000 2.371 167 A HA 0.688 5.008 4.320 0.001 0.000 0.311 167 A C -0.371 177.003 177.584 -0.351 0.000 1.068 167 A CA -0.868 50.797 52.037 -0.620 0.000 0.744 167 A CB 1.509 19.880 19.000 -1.048 0.000 1.239 167 A HN 0.894 nan 8.150 nan 0.000 0.435 168 V N 4.614 124.366 119.914 -0.269 0.000 2.381 168 V HA 0.053 4.173 4.120 0.001 0.000 0.257 168 V C 1.876 177.898 176.094 -0.121 0.000 1.057 168 V CA 0.547 62.769 62.300 -0.131 0.000 1.013 168 V CB 0.054 31.850 31.823 -0.045 0.000 1.069 168 V HN 1.059 nan 8.190 nan 0.000 0.484 169 V N 2.488 122.342 119.914 -0.100 0.000 2.363 169 V HA -0.197 3.923 4.120 0.001 0.000 0.254 169 V C 1.271 177.347 176.094 -0.030 0.000 1.074 169 V CA 1.625 63.885 62.300 -0.066 0.000 1.069 169 V CB -0.496 31.301 31.823 -0.043 0.000 0.659 169 V HN 0.672 nan 8.190 nan 0.000 0.455 170 K N 3.149 123.540 120.400 -0.015 0.000 2.284 170 K HA 0.387 4.707 4.320 0.001 0.000 0.287 170 K C -2.346 174.269 176.600 0.024 0.000 1.081 170 K CA -2.300 53.991 56.287 0.007 0.000 0.910 170 K CB 0.751 33.257 32.500 0.010 0.000 1.088 170 K HN 0.431 nan 8.250 nan 0.000 0.478 171 P HA 0.101 nan 4.420 nan 0.000 0.275 171 P C -1.140 176.209 177.300 0.080 0.000 1.228 171 P CA -0.537 62.601 63.100 0.063 0.000 0.786 171 P CB 1.291 33.024 31.700 0.054 0.000 0.927 172 A N 3.306 126.200 122.820 0.123 0.000 2.437 172 A HA 0.249 4.570 4.320 0.001 0.000 0.303 172 A C 0.016 177.755 177.584 0.258 0.000 1.324 172 A CA -0.419 51.717 52.037 0.165 0.000 0.983 172 A CB -0.916 18.178 19.000 0.156 0.000 1.142 172 A HN 0.444 nan 8.150 nan 0.000 0.541 173 N N 2.280 121.087 118.700 0.178 0.000 2.426 173 N HA 0.724 5.465 4.740 0.001 0.000 0.275 173 N C -0.713 174.920 175.510 0.206 0.000 1.019 173 N CA -0.016 53.096 53.050 0.103 0.000 0.941 173 N CB 1.049 39.546 38.487 0.017 0.000 1.123 173 N HN 0.606 nan 8.380 nan 0.000 0.486 174 F N -1.353 118.585 119.950 -0.020 0.000 2.693 174 F HA 0.783 5.310 4.527 0.001 0.000 0.309 174 F C -1.085 174.701 175.800 -0.023 0.000 1.129 174 F CA -1.607 56.379 58.000 -0.023 0.000 0.948 174 F CB 0.796 39.778 39.000 -0.030 0.000 1.315 174 F HN 0.348 nan 8.300 nan 0.000 0.447 175 A N 2.238 125.135 122.820 0.129 0.000 2.301 175 A HA 0.748 5.068 4.320 0.001 0.000 0.298 175 A C -1.570 176.085 177.584 0.118 0.000 1.185 175 A CA -0.572 51.481 52.037 0.026 0.000 0.830 175 A CB 1.133 20.151 19.000 0.031 0.000 1.112 175 A HN 1.075 nan 8.150 nan 0.000 0.508 176 L N 1.723 122.958 121.223 0.020 0.000 2.446 176 L HA 0.438 4.779 4.340 0.001 0.000 0.268 176 L C -0.023 176.855 176.870 0.014 0.000 0.975 176 L CA 0.203 55.087 54.840 0.074 0.000 0.848 176 L CB 0.489 42.620 42.059 0.121 0.000 1.225 176 L HN 0.946 nan 8.230 nan 0.000 0.410 177 E N 3.796 124.009 120.200 0.022 0.000 2.246 177 E HA -0.251 4.099 4.350 0.001 0.000 0.211 177 E C -0.302 176.293 176.600 -0.008 0.000 1.278 177 E CA 0.869 57.272 56.400 0.005 0.000 0.694 177 E CB -0.717 28.985 29.700 0.002 0.000 1.166 177 E HN 0.921 nan 8.360 nan 0.000 0.370 178 D N -0.911 119.485 120.400 -0.007 0.000 2.983 178 D HA -0.216 4.424 4.640 0.001 0.000 0.225 178 D C -0.301 175.981 176.300 -0.029 0.000 1.174 178 D CA 1.298 55.289 54.000 -0.015 0.000 0.831 178 D CB -0.069 40.724 40.800 -0.012 0.000 1.104 178 D HN 0.290 nan 8.370 nan 0.000 0.421 179 R N -0.011 120.462 120.500 -0.044 0.000 2.651 179 R HA 0.431 4.772 4.340 0.001 0.000 0.278 179 R C -0.251 175.982 176.300 -0.112 0.000 1.010 179 R CA -0.838 55.221 56.100 -0.068 0.000 0.896 179 R CB 1.483 31.743 30.300 -0.067 0.000 1.211 179 R HN 0.027 nan 8.270 nan 0.000 0.456 180 L N 1.577 122.725 121.223 -0.125 0.000 2.453 180 L HA 0.146 4.487 4.340 0.001 0.000 0.272 180 L C -0.039 176.662 176.870 -0.282 0.000 1.182 180 L CA 0.577 55.305 54.840 -0.186 0.000 0.858 180 L CB 0.460 42.444 42.059 -0.126 0.000 1.120 180 L HN 0.545 nan 8.230 nan 0.000 0.474 181 E N 2.166 122.055 120.200 -0.519 0.000 2.199 181 E HA 0.284 4.634 4.350 0.001 0.000 0.265 181 E C -1.375 174.878 176.600 -0.579 0.000 0.882 181 E CA -0.373 55.662 56.400 -0.609 0.000 0.759 181 E CB 1.797 31.003 29.700 -0.822 0.000 1.148 181 E HN 0.447 nan 8.360 nan 0.000 0.412 182 S N 3.994 119.530 115.700 -0.272 0.000 2.422 182 S HA 0.327 4.797 4.470 0.001 0.000 0.308 182 S C -0.935 173.648 174.600 -0.028 0.000 1.097 182 S CA -0.700 57.431 58.200 -0.116 0.000 1.099 182 S CB 0.200 63.360 63.200 -0.068 0.000 0.976 182 S HN 0.447 nan 8.310 nan 0.000 0.471 183 K N 5.611 126.062 120.400 0.085 0.000 2.292 183 K HA 0.586 4.906 4.320 0.001 0.000 0.257 183 K C -1.414 175.297 176.600 0.184 0.000 0.940 183 K CA -0.752 55.635 56.287 0.167 0.000 0.811 183 K CB 0.961 33.628 32.500 0.278 0.000 1.120 183 K HN 0.583 nan 8.250 nan 0.000 0.428 184 L N 2.402 123.755 121.223 0.218 0.000 2.334 184 L HA 0.353 4.693 4.340 0.001 0.000 0.273 184 L C -0.821 176.245 176.870 0.326 0.000 1.013 184 L CA -0.952 54.014 54.840 0.210 0.000 0.816 184 L CB 1.888 44.063 42.059 0.194 0.000 1.278 184 L HN 0.759 nan 8.230 nan 0.000 0.431 185 D N 1.573 122.088 120.400 0.192 0.000 2.441 185 D HA 0.225 4.865 4.640 0.001 0.000 0.231 185 D C -1.233 175.034 176.300 -0.055 0.000 1.073 185 D CA -0.192 53.899 54.000 0.151 0.000 0.850 185 D CB 0.512 41.463 40.800 0.252 0.000 1.062 185 D HN 0.130 nan 8.370 nan 0.000 0.524 186 Y N 2.029 122.307 120.300 -0.037 0.000 2.313 186 Y HA 0.295 4.845 4.550 0.001 0.000 0.332 186 Y C 0.551 176.377 175.900 -0.124 0.000 1.071 186 Y CA -0.310 57.729 58.100 -0.101 0.000 1.169 186 Y CB 1.245 39.748 38.460 0.072 0.000 1.192 186 Y HN 0.150 nan 8.280 nan 0.000 0.487 187 Q N 4.134 123.845 119.800 -0.149 0.000 2.325 187 Q HA 0.403 4.743 4.340 0.001 0.000 0.270 187 Q C -1.560 174.419 176.000 -0.035 0.000 1.020 187 Q CA -1.100 54.588 55.803 -0.192 0.000 0.785 187 Q CB 2.565 31.149 28.738 -0.257 0.000 1.259 187 Q HN 0.480 nan 8.270 nan 0.000 0.452 188 L N 2.972 124.198 121.223 0.005 0.000 2.264 188 L HA 0.379 4.719 4.340 0.001 0.000 0.287 188 L C -0.765 176.025 176.870 -0.132 0.000 1.039 188 L CA -0.097 54.766 54.840 0.039 0.000 0.829 188 L CB 0.820 42.830 42.059 -0.081 0.000 1.211 188 L HN 0.485 nan 8.230 nan 0.000 0.427 189 R N 5.930 126.390 120.500 -0.067 0.000 2.221 189 R HA 0.653 4.993 4.340 0.001 0.000 0.327 189 R C -0.525 175.752 176.300 -0.038 0.000 1.033 189 R CA -0.249 55.812 56.100 -0.064 0.000 0.887 189 R CB 0.703 30.987 30.300 -0.026 0.000 1.057 189 R HN 0.777 nan 8.270 nan 0.000 0.455 190 I N -0.938 119.610 120.570 -0.037 0.000 3.108 190 I HA 0.699 4.869 4.170 0.001 0.000 0.312 190 I C -0.747 175.511 176.117 0.236 0.000 1.095 190 I CA -0.945 60.392 61.300 0.062 0.000 1.000 190 I CB 2.582 40.522 38.000 -0.099 0.000 1.229 190 I HN 0.519 nan 8.210 nan 0.000 0.454 191 S N 1.639 117.576 115.700 0.396 0.000 2.572 191 S HA 0.501 4.971 4.470 0.001 0.000 0.274 191 S C -0.763 174.000 174.600 0.271 0.000 1.150 191 S CA -0.944 57.466 58.200 0.350 0.000 0.944 191 S CB 1.818 65.140 63.200 0.204 0.000 1.071 191 S HN 0.930 nan 8.310 nan 0.000 0.479 192 R N 1.553 121.998 120.500 -0.092 0.000 2.491 192 R HA 0.152 4.492 4.340 0.001 0.000 0.283 192 R C -0.359 175.776 176.300 -0.275 0.000 1.072 192 R CA -0.064 55.615 56.100 -0.701 0.000 1.048 192 R CB 0.366 30.100 30.300 -0.944 0.000 0.983 192 R HN 0.767 nan 8.270 nan 0.000 0.450 193 Q N 4.705 124.319 119.800 -0.310 0.000 2.452 193 Q HA 0.017 4.357 4.340 0.001 0.000 0.230 193 Q C -0.131 175.778 176.000 -0.151 0.000 1.180 193 Q CA -0.200 55.476 55.803 -0.212 0.000 0.914 193 Q CB 0.327 28.976 28.738 -0.148 0.000 1.408 193 Q HN 0.709 nan 8.270 nan 0.000 0.520 194 Y N -0.125 120.142 120.300 -0.056 0.000 2.509 194 Y HA -0.137 4.413 4.550 0.001 0.000 0.293 194 Y C 1.440 177.415 175.900 0.125 0.000 1.133 194 Y CA -0.078 57.965 58.100 -0.095 0.000 1.283 194 Y CB -0.403 37.838 38.460 -0.364 0.000 1.001 194 Y HN 0.530 nan 8.280 nan 0.000 0.555 195 F N 2.862 122.647 119.950 -0.275 0.000 2.050 195 F HA -0.432 4.096 4.527 0.001 0.000 0.294 195 F C 2.678 178.476 175.800 -0.003 0.000 1.113 195 F CA 3.051 60.978 58.000 -0.123 0.000 1.225 195 F CB -0.927 37.956 39.000 -0.195 0.000 0.953 195 F HN 0.228 nan 8.300 nan 0.000 0.501 196 S N -1.159 114.659 115.700 0.197 0.000 2.419 196 S HA -0.271 4.200 4.470 0.001 0.000 0.235 196 S C 1.820 176.306 174.600 -0.189 0.000 1.019 196 S CA 1.363 59.565 58.200 0.003 0.000 0.982 196 S CB -1.478 61.691 63.200 -0.052 0.000 0.789 196 S HN 0.597 nan 8.310 nan 0.000 0.490 197 Y N 1.624 121.862 120.300 -0.104 0.000 2.352 197 Y HA 0.073 4.623 4.550 0.001 0.000 0.292 197 Y C 2.167 177.988 175.900 -0.132 0.000 1.136 197 Y CA 0.655 58.677 58.100 -0.130 0.000 1.227 197 Y CB -0.607 37.714 38.460 -0.230 0.000 0.991 197 Y HN 0.242 nan 8.280 nan 0.000 0.545 198 I N 0.695 121.251 120.570 -0.024 0.000 2.090 198 I HA -0.226 3.945 4.170 0.001 0.000 0.236 198 I C -0.419 175.598 176.117 -0.167 0.000 1.064 198 I CA 1.268 62.508 61.300 -0.099 0.000 1.324 198 I CB -1.448 36.467 38.000 -0.142 0.000 1.044 198 I HN 0.084 nan 8.210 nan 0.000 0.399 199 P HA -0.031 nan 4.420 nan 0.000 0.231 199 P C 0.726 177.977 177.300 -0.081 0.000 1.168 199 P CA 1.311 64.332 63.100 -0.132 0.000 0.779 199 P CB -0.047 31.589 31.700 -0.106 0.000 0.844 200 N N -0.492 118.161 118.700 -0.078 0.000 2.402 200 N HA 0.111 4.851 4.740 0.001 0.000 0.174 200 N C 1.741 177.264 175.510 0.022 0.000 1.027 200 N CA 0.882 53.920 53.050 -0.020 0.000 0.891 200 N CB 0.377 38.832 38.487 -0.054 0.000 1.016 200 N HN 0.265 nan 8.380 nan 0.000 0.439 201 I N -0.321 120.216 120.570 -0.055 0.000 3.878 201 I HA 0.116 4.286 4.170 0.001 0.000 0.273 201 I C 1.768 177.705 176.117 -0.300 0.000 1.165 201 I CA -0.018 61.216 61.300 -0.110 0.000 1.360 201 I CB 0.249 38.297 38.000 0.081 0.000 1.539 201 I HN -0.176 nan 8.210 nan 0.000 0.447 202 I N 1.454 121.914 120.570 -0.183 0.000 2.058 202 I HA -0.310 3.860 4.170 0.001 0.000 0.235 202 I C 2.465 178.356 176.117 -0.376 0.000 1.053 202 I CA 1.884 63.059 61.300 -0.208 0.000 1.313 202 I CB -0.549 37.405 38.000 -0.077 0.000 1.039 202 I HN 0.154 nan 8.210 nan 0.000 0.396 203 L N 0.287 121.255 121.223 -0.425 0.000 1.989 203 L HA -0.167 4.173 4.340 0.001 0.000 0.211 203 L C -0.181 176.116 176.870 -0.956 0.000 1.071 203 L CA 1.745 56.132 54.840 -0.755 0.000 0.749 203 L CB -2.210 39.425 42.059 -0.706 0.000 0.890 203 L HN 0.194 nan 8.230 nan 0.000 0.431 204 P HA -0.231 nan 4.420 nan 0.000 0.216 204 P C 1.848 178.813 177.300 -0.558 0.000 1.153 204 P CA 1.644 64.506 63.100 -0.395 0.000 0.858 204 P CB -0.036 31.507 31.700 -0.262 0.000 0.789 205 M N -1.381 117.735 119.600 -0.806 0.000 2.117 205 M HA -0.143 4.337 4.480 0.001 0.000 0.262 205 M C 1.816 177.811 176.300 -0.508 0.000 1.065 205 M CA 1.777 56.694 55.300 -0.638 0.000 1.114 205 M CB -0.510 31.770 32.600 -0.533 0.000 1.361 205 M HN -0.127 nan 8.290 nan 0.000 0.408 206 L N -0.741 120.090 121.223 -0.654 0.000 2.027 206 L HA -0.186 4.154 4.340 0.001 0.000 0.206 206 L C 2.314 178.510 176.870 -1.123 0.000 1.074 206 L CA 0.966 55.202 54.840 -1.008 0.000 0.745 206 L CB -0.820 40.702 42.059 -0.895 0.000 0.898 206 L HN 0.208 nan 8.230 nan 0.000 0.433 207 F N 0.891 120.467 119.950 -0.624 0.000 2.065 207 F HA -0.266 4.261 4.527 0.001 0.000 0.298 207 F C 2.511 178.121 175.800 -0.317 0.000 1.112 207 F CA 1.627 59.415 58.000 -0.353 0.000 1.212 207 F CB -1.199 37.695 39.000 -0.176 0.000 0.975 207 F HN 0.089 nan 8.300 nan 0.000 0.476 208 I N -1.823 118.698 120.570 -0.081 0.000 2.286 208 I HA -0.200 3.970 4.170 0.001 0.000 0.248 208 I C 2.297 178.315 176.117 -0.165 0.000 1.115 208 I CA 1.375 62.644 61.300 -0.052 0.000 1.392 208 I CB -0.960 37.074 38.000 0.057 0.000 1.065 208 I HN 0.129 nan 8.210 nan 0.000 0.418 209 L N 0.406 121.371 121.223 -0.429 0.000 2.027 209 L HA -0.081 4.259 4.340 0.001 0.000 0.206 209 L C 2.274 178.563 176.870 -0.968 0.000 1.074 209 L CA 1.859 56.221 54.840 -0.797 0.000 0.745 209 L CB -0.700 40.705 42.059 -1.090 0.000 0.898 209 L HN 0.116 nan 8.230 nan 0.000 0.433 210 F N 0.003 119.480 119.950 -0.788 0.000 2.134 210 F HA -0.155 4.372 4.527 0.001 0.000 0.299 210 F C 2.467 178.104 175.800 -0.272 0.000 1.097 210 F CA 1.024 58.681 58.000 -0.573 0.000 1.264 210 F CB -1.200 37.654 39.000 -0.244 0.000 1.001 210 F HN 0.061 nan 8.300 nan 0.000 0.479 211 I N 0.088 120.637 120.570 -0.035 0.000 2.264 211 I HA -0.349 3.821 4.170 0.001 0.000 0.248 211 I C 2.648 178.733 176.117 -0.054 0.000 1.111 211 I CA 1.685 62.969 61.300 -0.026 0.000 1.382 211 I CB -0.590 37.395 38.000 -0.025 0.000 1.060 211 I HN 0.203 nan 8.210 nan 0.000 0.418 212 S N 0.373 115.988 115.700 -0.142 0.000 2.383 212 S HA -0.217 4.253 4.470 0.001 0.000 0.229 212 S C 1.699 176.221 174.600 -0.129 0.000 1.030 212 S CA 0.868 58.983 58.200 -0.141 0.000 1.002 212 S CB -0.664 62.394 63.200 -0.237 0.000 0.829 212 S HN 0.484 nan 8.310 nan 0.000 0.467 213 W N 3.008 124.163 121.300 -0.241 0.000 2.611 213 W HA 0.111 4.772 4.660 0.001 0.000 0.251 213 W C 2.710 179.173 176.519 -0.095 0.000 1.265 213 W CA 0.879 58.047 57.345 -0.294 0.000 1.295 213 W CB -1.818 27.726 29.460 0.140 0.000 1.129 213 W HN 0.663 nan 8.180 nan 0.000 0.630 214 T N -2.497 112.155 114.554 0.164 0.000 3.007 214 T HA 0.025 4.376 4.350 0.001 0.000 0.270 214 T C 1.914 176.714 174.700 0.165 0.000 1.107 214 T CA 1.203 63.434 62.100 0.217 0.000 1.118 214 T CB -0.338 68.579 68.868 0.083 0.000 0.889 214 T HN 0.014 nan 8.240 nan 0.000 0.506 215 A N 0.599 123.358 122.820 -0.103 0.000 2.172 215 A HA 0.212 4.532 4.320 0.001 0.000 0.216 215 A C 1.532 179.034 177.584 -0.137 0.000 1.154 215 A CA 0.536 52.476 52.037 -0.161 0.000 0.701 215 A CB -1.019 17.815 19.000 -0.277 0.000 0.789 215 A HN 0.552 nan 8.150 nan 0.000 0.465 216 F N -2.330 117.631 119.950 0.018 0.000 2.748 216 F HA 0.052 4.580 4.527 0.001 0.000 0.299 216 F C 1.172 176.699 175.800 -0.456 0.000 1.154 216 F CA -0.349 57.466 58.000 -0.309 0.000 1.446 216 F CB -0.198 38.443 39.000 -0.598 0.000 1.112 216 F HN 0.455 nan 8.300 nan 0.000 0.584 217 W N -0.017 121.349 121.300 0.109 0.000 2.506 217 W HA 0.397 5.058 4.660 0.001 0.000 0.394 217 W C 0.305 176.849 176.519 0.042 0.000 0.920 217 W CA -0.168 57.219 57.345 0.070 0.000 2.221 217 W CB 0.422 29.917 29.460 0.058 0.000 1.197 217 W HN -0.204 nan 8.180 nan 0.000 0.627 218 S N -0.117 115.685 115.700 0.169 0.000 2.540 218 S HA 0.392 4.862 4.470 0.001 0.000 0.275 218 S C 0.724 175.377 174.600 0.088 0.000 1.123 218 S CA -0.180 58.090 58.200 0.116 0.000 0.907 218 S CB 1.506 64.761 63.200 0.092 0.000 1.081 218 S HN 0.073 nan 8.310 nan 0.000 0.476 219 T N 0.169 114.774 114.554 0.085 0.000 3.040 219 T HA 0.232 4.582 4.350 0.001 0.000 0.250 219 T C 0.778 175.548 174.700 0.116 0.000 1.058 219 T CA 0.004 62.156 62.100 0.087 0.000 0.988 219 T CB 0.073 68.980 68.868 0.064 0.000 0.993 219 T HN 0.469 nan 8.240 nan 0.000 0.519 220 S N 1.304 117.068 115.700 0.107 0.000 2.416 220 S HA 0.222 4.693 4.470 0.001 0.000 0.302 220 S C 0.757 175.442 174.600 0.141 0.000 1.120 220 S CA -0.839 57.429 58.200 0.113 0.000 1.067 220 S CB -0.212 63.029 63.200 0.068 0.000 1.057 220 S HN 0.390 nan 8.310 nan 0.000 0.518 221 Y N 5.375 125.704 120.300 0.047 0.000 2.128 221 Y HA -0.183 4.367 4.550 0.001 0.000 0.284 221 Y C 2.197 178.064 175.900 -0.056 0.000 1.154 221 Y CA 2.492 60.581 58.100 -0.018 0.000 1.149 221 Y CB -0.250 38.126 38.460 -0.139 0.000 0.976 221 Y HN 0.790 nan 8.280 nan 0.000 0.505 222 E N 0.317 120.472 120.200 -0.076 0.000 2.118 222 E HA -0.229 4.121 4.350 0.001 0.000 0.195 222 E C 2.310 178.830 176.600 -0.133 0.000 0.992 222 E CA 1.383 57.688 56.400 -0.158 0.000 0.804 222 E CB -1.120 28.550 29.700 -0.050 0.000 0.741 222 E HN 0.549 nan 8.360 nan 0.000 0.458 223 A N 1.736 124.518 122.820 -0.064 0.000 1.929 223 A HA -0.123 4.198 4.320 0.001 0.000 0.216 223 A C 1.990 179.531 177.584 -0.071 0.000 1.176 223 A CA 1.225 53.232 52.037 -0.049 0.000 0.628 223 A CB -0.354 18.640 19.000 -0.010 0.000 0.816 223 A HN 0.131 nan 8.150 nan 0.000 0.444 224 N N 0.381 119.033 118.700 -0.079 0.000 2.058 224 N HA -0.122 4.619 4.740 0.001 0.000 0.191 224 N C 1.700 177.122 175.510 -0.146 0.000 1.037 224 N CA 1.537 54.532 53.050 -0.091 0.000 0.848 224 N CB -0.817 37.648 38.487 -0.037 0.000 1.021 224 N HN 0.190 nan 8.380 nan 0.000 0.422 225 V N 1.333 121.081 119.914 -0.276 0.000 2.324 225 V HA -0.263 3.857 4.120 0.001 0.000 0.250 225 V C 2.170 178.167 176.094 -0.161 0.000 1.060 225 V CA 1.929 64.049 62.300 -0.300 0.000 1.042 225 V CB -0.861 30.638 31.823 -0.539 0.000 0.650 225 V HN 0.397 nan 8.190 nan 0.000 0.450 226 T N -0.058 114.415 114.554 -0.135 0.000 2.674 226 T HA -0.145 4.205 4.350 0.001 0.000 0.265 226 T C 1.866 176.536 174.700 -0.051 0.000 1.039 226 T CA 1.646 63.698 62.100 -0.080 0.000 1.150 226 T CB -0.299 68.528 68.868 -0.068 0.000 0.864 226 T HN 0.286 nan 8.240 nan 0.000 0.427 227 L N 0.693 121.885 121.223 -0.051 0.000 1.990 227 L HA -0.146 4.195 4.340 0.001 0.000 0.213 227 L C 2.649 179.518 176.870 -0.003 0.000 1.072 227 L CA 1.272 56.093 54.840 -0.032 0.000 0.755 227 L CB -0.568 41.463 42.059 -0.048 0.000 0.889 227 L HN 0.170 nan 8.230 nan 0.000 0.432 228 V N -1.459 118.451 119.914 -0.007 0.000 2.323 228 V HA -0.199 3.921 4.120 0.001 0.000 0.244 228 V C 2.302 178.464 176.094 0.114 0.000 1.041 228 V CA 1.263 63.609 62.300 0.076 0.000 1.025 228 V CB -0.182 31.667 31.823 0.043 0.000 0.656 228 V HN 0.173 nan 8.190 nan 0.000 0.451 229 V N 0.003 119.936 119.914 0.031 0.000 2.261 229 V HA -0.246 3.874 4.120 0.001 0.000 0.246 229 V C 2.646 178.735 176.094 -0.008 0.000 1.047 229 V CA 2.401 64.707 62.300 0.010 0.000 1.015 229 V CB -0.715 31.098 31.823 -0.016 0.000 0.642 229 V HN 0.534 nan 8.190 nan 0.000 0.446 230 S N 0.470 116.165 115.700 -0.008 0.000 2.359 230 S HA -0.259 4.211 4.470 0.001 0.000 0.223 230 S C 2.199 176.795 174.600 -0.007 0.000 1.039 230 S CA 2.278 60.471 58.200 -0.011 0.000 1.042 230 S CB -0.624 62.571 63.200 -0.009 0.000 0.915 230 S HN 0.888 nan 8.310 nan 0.000 0.439 231 T N 1.042 115.616 114.554 0.034 0.000 2.788 231 T HA -0.051 4.299 4.350 0.001 0.000 0.268 231 T C 1.761 176.391 174.700 -0.117 0.000 1.044 231 T CA 1.211 63.352 62.100 0.069 0.000 1.139 231 T CB -0.589 68.393 68.868 0.191 0.000 0.867 231 T HN 0.224 nan 8.240 nan 0.000 0.454 232 L N 0.829 121.866 121.223 -0.309 0.000 2.083 232 L HA 0.142 4.482 4.340 0.001 0.000 0.209 232 L C 2.321 179.001 176.870 -0.316 0.000 1.083 232 L CA 1.360 55.766 54.840 -0.724 0.000 0.752 232 L CB -0.683 41.122 42.059 -0.423 0.000 0.899 232 L HN 0.313 nan 8.230 nan 0.000 0.433 233 I N -0.402 120.084 120.570 -0.139 0.000 2.179 233 I HA -0.285 3.886 4.170 0.001 0.000 0.242 233 I C 2.572 178.650 176.117 -0.064 0.000 1.088 233 I CA 1.228 62.487 61.300 -0.070 0.000 1.357 233 I CB -0.555 37.421 38.000 -0.041 0.000 1.051 233 I HN 0.369 nan 8.210 nan 0.000 0.409 234 A N -0.244 122.550 122.820 -0.042 0.000 1.972 234 A HA -0.310 4.010 4.320 0.001 0.000 0.219 234 A C 2.130 179.767 177.584 0.089 0.000 1.169 234 A CA 2.096 54.139 52.037 0.009 0.000 0.635 234 A CB -0.960 18.092 19.000 0.087 0.000 0.810 234 A HN 0.557 nan 8.150 nan 0.000 0.446 235 H N -0.364 118.648 119.070 -0.097 0.000 2.357 235 H HA 0.020 4.577 4.556 0.001 0.000 0.301 235 H C 1.733 177.005 175.328 -0.095 0.000 1.082 235 H CA 1.822 57.798 56.048 -0.120 0.000 1.342 235 H CB -0.228 29.244 29.762 -0.485 0.000 1.389 235 H HN 0.407 nan 8.280 nan 0.000 0.511 236 I N 0.397 120.904 120.570 -0.105 0.000 2.194 236 I HA -0.329 3.841 4.170 0.001 0.000 0.246 236 I C 2.701 178.785 176.117 -0.055 0.000 1.093 236 I CA 1.172 62.469 61.300 -0.004 0.000 1.355 236 I CB -0.485 37.556 38.000 0.069 0.000 1.046 236 I HN 0.466 nan 8.210 nan 0.000 0.413 237 A N 0.655 123.410 122.820 -0.107 0.000 1.865 237 A HA -0.236 4.084 4.320 0.001 0.000 0.217 237 A C 2.114 179.552 177.584 -0.242 0.000 1.191 237 A CA 1.729 53.651 52.037 -0.193 0.000 0.623 237 A CB -1.094 17.736 19.000 -0.283 0.000 0.826 237 A HN 0.330 nan 8.150 nan 0.000 0.444 238 F N 0.460 120.320 119.950 -0.151 0.000 2.134 238 F HA -0.195 4.333 4.527 0.001 0.000 0.299 238 F C 2.369 178.078 175.800 -0.152 0.000 1.097 238 F CA 1.644 59.552 58.000 -0.153 0.000 1.264 238 F CB -0.619 38.269 39.000 -0.188 0.000 1.001 238 F HN 0.338 nan 8.300 nan 0.000 0.479 239 N N 1.250 119.911 118.700 -0.064 0.000 2.018 239 N HA -0.220 4.520 4.740 0.001 0.000 0.196 239 N C 1.852 177.376 175.510 0.022 0.000 1.043 239 N CA 1.904 54.944 53.050 -0.017 0.000 0.856 239 N CB -0.589 37.926 38.487 0.047 0.000 1.042 239 N HN 0.315 nan 8.380 nan 0.000 0.423 240 I N 0.107 120.677 120.570 0.000 0.000 2.151 240 I HA -0.283 3.887 4.170 0.001 0.000 0.243 240 I C 2.277 178.385 176.117 -0.015 0.000 1.080 240 I CA 0.839 62.133 61.300 -0.010 0.000 1.339 240 I CB -0.349 37.636 38.000 -0.025 0.000 1.039 240 I HN 0.209 nan 8.210 nan 0.000 0.409 241 L N 0.433 121.640 121.223 -0.027 0.000 2.042 241 L HA -0.182 4.158 4.340 0.001 0.000 0.210 241 L C 2.364 179.262 176.870 0.046 0.000 1.076 241 L CA 1.820 56.654 54.840 -0.010 0.000 0.749 241 L CB -0.494 41.540 42.059 -0.040 0.000 0.893 241 L HN -0.022 nan 8.230 nan 0.000 0.432 242 V N 0.663 120.625 119.914 0.080 0.000 2.270 242 V HA -0.280 3.840 4.120 0.001 0.000 0.245 242 V C 2.622 178.738 176.094 0.036 0.000 1.043 242 V CA 1.916 64.285 62.300 0.116 0.000 1.014 242 V CB -0.859 31.053 31.823 0.148 0.000 0.645 242 V HN 0.749 nan 8.190 nan 0.000 0.447 243 E N 1.182 121.383 120.200 0.002 0.000 2.204 243 E HA -0.260 4.090 4.350 0.001 0.000 0.195 243 E C 1.994 178.555 176.600 -0.065 0.000 0.990 243 E CA 1.856 58.226 56.400 -0.049 0.000 0.821 243 E CB -0.624 29.055 29.700 -0.035 0.000 0.750 243 E HN 0.709 nan 8.360 nan 0.000 0.477 244 T N -1.153 113.381 114.554 -0.034 0.000 2.915 244 T HA -0.057 4.294 4.350 0.001 0.000 0.269 244 T C 1.585 176.266 174.700 -0.031 0.000 1.071 244 T CA 0.997 63.077 62.100 -0.032 0.000 1.132 244 T CB -0.229 68.628 68.868 -0.018 0.000 0.878 244 T HN 0.053 nan 8.240 nan 0.000 0.479 245 N N 0.716 119.407 118.700 -0.015 0.000 2.322 245 N HA 0.324 5.064 4.740 0.001 0.000 0.194 245 N C -0.267 175.191 175.510 -0.086 0.000 1.126 245 N CA 0.116 53.173 53.050 0.012 0.000 0.845 245 N CB 0.164 38.717 38.487 0.110 0.000 0.976 245 N HN 0.498 nan 8.380 nan 0.000 0.475 246 L N 0.921 122.016 121.223 -0.212 0.000 2.371 246 L HA 0.513 4.853 4.340 0.001 0.000 0.262 246 L C -2.341 174.287 176.870 -0.404 0.000 1.006 246 L CA -1.870 52.696 54.840 -0.457 0.000 0.818 246 L CB 2.838 44.542 42.059 -0.592 0.000 1.354 246 L HN -0.166 nan 8.230 nan 0.000 0.415 247 P HA 0.178 nan 4.420 nan 0.000 0.278 247 P C -1.399 175.702 177.300 -0.331 0.000 1.258 247 P CA -0.672 62.224 63.100 -0.339 0.000 0.811 247 P CB 0.718 32.257 31.700 -0.269 0.000 1.063 248 K N 0.822 121.095 120.400 -0.212 0.000 2.315 248 K HA 0.229 4.550 4.320 0.001 0.000 0.291 248 K C 0.466 176.932 176.600 -0.224 0.000 1.074 248 K CA -0.021 56.148 56.287 -0.196 0.000 0.936 248 K CB -0.236 32.185 32.500 -0.131 0.000 1.049 248 K HN 0.493 nan 8.250 nan 0.000 0.471 249 T N -0.057 114.299 114.554 -0.330 0.000 2.882 249 T HA 0.286 4.636 4.350 0.001 0.000 0.287 249 T C -1.354 173.106 174.700 -0.401 0.000 0.992 249 T CA -1.712 60.078 62.100 -0.516 0.000 1.076 249 T CB 1.331 69.573 68.868 -1.042 0.000 0.961 249 T HN 0.335 nan 8.240 nan 0.000 0.490 250 P HA 0.149 nan 4.420 nan 0.000 0.249 250 P C -0.502 176.795 177.300 -0.004 0.000 1.229 250 P CA 0.071 63.115 63.100 -0.093 0.000 0.788 250 P CB -0.383 31.324 31.700 0.012 0.000 1.072 251 Y N -2.686 117.638 120.300 0.040 0.000 2.598 251 Y HA 0.744 5.294 4.550 0.001 0.000 0.340 251 Y C 0.077 176.028 175.900 0.086 0.000 1.038 251 Y CA -2.389 55.745 58.100 0.056 0.000 1.100 251 Y CB 0.467 38.969 38.460 0.070 0.000 1.281 251 Y HN -0.370 nan 8.280 nan 0.000 0.488 252 M N 3.050 122.854 119.600 0.341 0.000 2.185 252 M HA 0.328 4.808 4.480 0.001 0.000 0.357 252 M C -0.173 176.456 176.300 0.547 0.000 1.260 252 M CA -0.029 55.465 55.300 0.323 0.000 1.124 252 M CB 0.891 33.669 32.600 0.297 0.000 1.600 252 M HN 0.911 nan 8.290 nan 0.000 0.467 253 T N 1.845 116.624 114.554 0.376 0.000 2.934 253 T HA 0.239 4.590 4.350 0.001 0.000 0.283 253 T C 0.812 175.520 174.700 0.014 0.000 1.005 253 T CA -0.510 61.807 62.100 0.362 0.000 1.041 253 T CB 0.538 69.567 68.868 0.268 0.000 1.042 253 T HN 0.730 nan 8.240 nan 0.000 0.505 254 Y N 1.841 121.874 120.300 -0.444 0.000 2.128 254 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 254 Y C 2.660 178.378 175.900 -0.303 0.000 1.154 254 Y CA 2.264 59.785 58.100 -0.965 0.000 1.149 254 Y CB -0.800 37.321 38.460 -0.564 0.000 0.976 254 Y HN 0.771 nan 8.280 nan 0.000 0.505 255 T N -0.085 114.386 114.554 -0.139 0.000 2.708 255 T HA -0.168 4.183 4.350 0.001 0.000 0.266 255 T C 1.941 176.620 174.700 -0.036 0.000 1.037 255 T CA 1.453 63.503 62.100 -0.084 0.000 1.146 255 T CB -1.099 67.867 68.868 0.165 0.000 0.865 255 T HN 0.647 nan 8.240 nan 0.000 0.435 256 G N 1.253 110.070 108.800 0.028 0.000 2.476 256 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 256 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 256 G C 1.825 176.807 174.900 0.136 0.000 1.164 256 G CA 1.152 46.302 45.100 0.083 0.000 0.768 256 G HN 0.592 nan 8.290 nan 0.000 0.560 257 A N 0.953 123.818 122.820 0.076 0.000 1.851 257 A HA -0.063 4.257 4.320 0.001 0.000 0.216 257 A C 2.436 180.121 177.584 0.169 0.000 1.195 257 A CA 1.635 53.766 52.037 0.156 0.000 0.622 257 A CB -0.539 18.522 19.000 0.102 0.000 0.831 257 A HN 0.387 nan 8.150 nan 0.000 0.444 258 I N 0.129 120.679 120.570 -0.033 0.000 2.091 258 I HA -0.316 3.854 4.170 0.001 0.000 0.239 258 I C 2.389 178.607 176.117 0.169 0.000 1.061 258 I CA 1.598 62.890 61.300 -0.013 0.000 1.317 258 I CB -0.475 37.400 38.000 -0.208 0.000 1.031 258 I HN 0.341 nan 8.210 nan 0.000 0.401 259 I N 0.250 120.942 120.570 0.204 0.000 2.145 259 I HA -0.363 3.807 4.170 0.001 0.000 0.244 259 I C 2.644 179.109 176.117 0.579 0.000 1.075 259 I CA 2.080 63.600 61.300 0.366 0.000 1.332 259 I CB -0.859 37.300 38.000 0.266 0.000 1.033 259 I HN 0.245 nan 8.210 nan 0.000 0.410 260 F N 1.285 121.463 119.950 0.381 0.000 2.113 260 F HA -0.258 4.269 4.527 0.001 0.000 0.297 260 F C 2.794 178.851 175.800 0.428 0.000 1.103 260 F CA 1.675 59.923 58.000 0.412 0.000 1.248 260 F CB -0.184 38.946 39.000 0.217 0.000 0.999 260 F HN -0.107 nan 8.300 nan 0.000 0.475 261 M N 0.482 120.244 119.600 0.270 0.000 2.082 261 M HA -0.274 4.207 4.480 0.001 0.000 0.258 261 M C 2.147 178.672 176.300 0.376 0.000 1.069 261 M CA 2.169 57.627 55.300 0.264 0.000 1.102 261 M CB -0.568 32.233 32.600 0.335 0.000 1.336 261 M HN 0.326 nan 8.290 nan 0.000 0.404 262 I N -0.511 120.245 120.570 0.309 0.000 2.248 262 I HA -0.349 3.821 4.170 0.001 0.000 0.248 262 I C 2.023 178.265 176.117 0.208 0.000 1.107 262 I CA 1.575 62.989 61.300 0.190 0.000 1.373 262 I CB -0.640 37.326 38.000 -0.057 0.000 1.055 262 I HN 0.315 nan 8.210 nan 0.000 0.418 263 Y N 0.711 121.048 120.300 0.061 0.000 2.128 263 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 263 Y C 2.411 178.408 175.900 0.163 0.000 1.154 263 Y CA 1.549 59.695 58.100 0.077 0.000 1.149 263 Y CB -0.487 37.929 38.460 -0.074 0.000 0.976 263 Y HN 0.068 nan 8.280 nan 0.000 0.505 264 L N -1.768 119.570 121.223 0.191 0.000 2.042 264 L HA -0.262 4.078 4.340 0.001 0.000 0.210 264 L C 2.142 179.167 176.870 0.258 0.000 1.076 264 L CA 1.405 56.337 54.840 0.154 0.000 0.749 264 L CB -0.813 41.246 42.059 0.001 0.000 0.893 264 L HN 0.156 nan 8.230 nan 0.000 0.432 265 F N -1.245 118.850 119.950 0.241 0.000 2.126 265 F HA -0.272 4.256 4.527 0.001 0.000 0.299 265 F C 2.377 178.382 175.800 0.342 0.000 1.096 265 F CA 1.544 59.731 58.000 0.312 0.000 1.255 265 F CB -0.568 38.617 39.000 0.308 0.000 0.997 265 F HN -0.066 nan 8.300 nan 0.000 0.479 266 Y N -1.768 118.773 120.300 0.401 0.000 2.242 266 Y HA -0.243 4.308 4.550 0.001 0.000 0.291 266 Y C 2.275 178.340 175.900 0.275 0.000 1.137 266 Y CA 1.408 59.666 58.100 0.263 0.000 1.181 266 Y CB -0.806 37.717 38.460 0.104 0.000 0.989 266 Y HN 0.030 nan 8.280 nan 0.000 0.527 267 F N -0.217 119.928 119.950 0.325 0.000 2.075 267 F HA -0.223 4.305 4.527 0.001 0.000 0.297 267 F C 2.203 178.128 175.800 0.208 0.000 1.113 267 F CA 1.401 59.535 58.000 0.223 0.000 1.218 267 F CB -0.688 38.410 39.000 0.164 0.000 0.984 267 F HN -0.216 nan 8.300 nan 0.000 0.472 268 V N 0.450 120.541 119.914 0.295 0.000 2.343 268 V HA -0.318 3.803 4.120 0.001 0.000 0.247 268 V C 2.717 179.019 176.094 0.346 0.000 1.051 268 V CA 1.782 64.218 62.300 0.227 0.000 1.036 268 V CB -1.667 30.229 31.823 0.121 0.000 0.654 268 V HN 0.470 nan 8.190 nan 0.000 0.451 269 A N -0.300 122.811 122.820 0.485 0.000 1.940 269 A HA -0.176 4.145 4.320 0.001 0.000 0.219 269 A C 2.420 180.079 177.584 0.124 0.000 1.176 269 A CA 2.132 54.342 52.037 0.289 0.000 0.631 269 A CB -0.702 18.387 19.000 0.148 0.000 0.814 269 A HN 0.336 nan 8.150 nan 0.000 0.446 270 V N 0.697 120.649 119.914 0.064 0.000 2.295 270 V HA -0.258 3.863 4.120 0.001 0.000 0.246 270 V C 2.468 178.543 176.094 -0.033 0.000 1.049 270 V CA 1.838 64.129 62.300 -0.015 0.000 1.024 270 V CB -0.630 31.146 31.823 -0.079 0.000 0.648 270 V HN 0.531 nan 8.190 nan 0.000 0.447 271 I N -0.020 120.477 120.570 -0.121 0.000 2.118 271 I HA -0.242 3.928 4.170 0.001 0.000 0.241 271 I C 2.628 178.767 176.117 0.037 0.000 1.070 271 I CA 1.831 63.081 61.300 -0.083 0.000 1.327 271 I CB -1.458 36.478 38.000 -0.105 0.000 1.034 271 I HN 0.437 nan 8.210 nan 0.000 0.405 272 E N 1.485 121.752 120.200 0.112 0.000 2.049 272 E HA -0.202 4.149 4.350 0.001 0.000 0.198 272 E C 2.368 179.054 176.600 0.143 0.000 1.007 272 E CA 1.725 58.213 56.400 0.148 0.000 0.809 272 E CB -0.245 29.602 29.700 0.246 0.000 0.749 272 E HN 0.273 nan 8.360 nan 0.000 0.450 273 V N 0.943 120.948 119.914 0.151 0.000 2.324 273 V HA -0.286 3.834 4.120 0.001 0.000 0.250 273 V C 2.522 178.788 176.094 0.287 0.000 1.060 273 V CA 2.280 64.698 62.300 0.196 0.000 1.042 273 V CB -0.815 31.087 31.823 0.133 0.000 0.650 273 V HN 0.349 nan 8.190 nan 0.000 0.450 274 T N -0.522 114.168 114.554 0.227 0.000 2.737 274 T HA -0.143 4.207 4.350 0.001 0.000 0.265 274 T C 1.936 176.693 174.700 0.095 0.000 1.038 274 T CA 1.565 63.765 62.100 0.166 0.000 1.144 274 T CB -0.237 68.694 68.868 0.106 0.000 0.866 274 T HN 0.264 nan 8.240 nan 0.000 0.434 275 V N 1.801 121.761 119.914 0.078 0.000 2.233 275 V HA -0.262 3.859 4.120 0.001 0.000 0.247 275 V C 2.750 178.903 176.094 0.099 0.000 1.050 275 V CA 2.049 64.391 62.300 0.071 0.000 1.010 275 V CB -0.758 31.090 31.823 0.042 0.000 0.637 275 V HN 0.515 nan 8.190 nan 0.000 0.444 276 Q N -0.381 119.474 119.800 0.091 0.000 2.045 276 Q HA -0.345 3.995 4.340 0.001 0.000 0.206 276 Q C 2.268 178.303 176.000 0.057 0.000 0.991 276 Q CA 2.778 58.625 55.803 0.074 0.000 0.851 276 Q CB -0.338 28.456 28.738 0.094 0.000 0.911 276 Q HN 0.873 nan 8.270 nan 0.000 0.418 277 H N -0.885 118.153 119.070 -0.052 0.000 2.321 277 H HA -0.194 4.362 4.556 0.001 0.000 0.300 277 H C 1.864 177.106 175.328 -0.143 0.000 1.087 277 H CA 2.151 58.088 56.048 -0.185 0.000 1.319 277 H CB -0.660 28.716 29.762 -0.643 0.000 1.379 277 H HN 0.428 nan 8.280 nan 0.000 0.501 278 Y N 0.559 120.738 120.300 -0.202 0.000 2.114 278 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 278 Y C 2.247 178.030 175.900 -0.194 0.000 1.165 278 Y CA 2.040 60.023 58.100 -0.196 0.000 1.148 278 Y CB -0.278 38.134 38.460 -0.079 0.000 0.972 278 Y HN 0.235 nan 8.280 nan 0.000 0.504 279 L N 0.119 121.321 121.223 -0.035 0.000 2.056 279 L HA -0.232 4.109 4.340 0.001 0.000 0.207 279 L C 2.582 179.351 176.870 -0.169 0.000 1.078 279 L CA 1.793 56.583 54.840 -0.083 0.000 0.749 279 L CB -0.603 41.454 42.059 -0.004 0.000 0.901 279 L HN 0.161 nan 8.230 nan 0.000 0.433 280 K N 0.272 120.560 120.400 -0.187 0.000 2.032 280 K HA -0.178 4.142 4.320 0.001 0.000 0.209 280 K C 2.026 178.475 176.600 -0.252 0.000 1.048 280 K CA 1.595 57.769 56.287 -0.189 0.000 0.927 280 K CB -0.065 32.337 32.500 -0.162 0.000 0.712 280 K HN 0.057 nan 8.250 nan 0.000 0.441 281 V N 1.525 121.196 119.914 -0.406 0.000 2.407 281 V HA -0.183 3.937 4.120 0.001 0.000 0.248 281 V C 1.882 177.791 176.094 -0.309 0.000 1.055 281 V CA 1.799 63.869 62.300 -0.383 0.000 1.049 281 V CB -0.380 31.133 31.823 -0.516 0.000 0.662 281 V HN 0.410 nan 8.190 nan 0.000 0.455 282 E N -0.210 119.773 120.200 -0.360 0.000 2.416 282 E HA 0.019 4.369 4.350 0.001 0.000 0.189 282 E C 0.573 177.067 176.600 -0.176 0.000 1.091 282 E CA 0.239 56.461 56.400 -0.298 0.000 0.889 282 E CB -0.053 29.416 29.700 -0.384 0.000 1.015 282 E HN 0.563 nan 8.360 nan 0.000 0.479 283 S N 0.883 116.491 115.700 -0.154 0.000 3.614 283 S HA -0.222 4.248 4.470 0.001 0.000 0.360 283 S C 0.085 174.637 174.600 -0.080 0.000 1.023 283 S CA 1.123 59.261 58.200 -0.103 0.000 1.114 283 S CB -1.277 61.873 63.200 -0.083 0.000 0.907 283 S HN 0.621 nan 8.310 nan 0.000 0.470 284 Q N -2.370 117.380 119.800 -0.083 0.000 2.928 284 Q HA 0.363 4.703 4.340 0.001 0.000 0.353 284 Q C -2.802 173.169 176.000 -0.049 0.000 0.870 284 Q CA -1.778 53.991 55.803 -0.056 0.000 0.963 284 Q CB 0.779 29.490 28.738 -0.044 0.000 1.419 284 Q HN 0.174 nan 8.270 nan 0.000 0.396 285 P HA -0.083 nan 4.420 nan 0.000 0.228 285 P C 1.075 178.358 177.300 -0.029 0.000 1.151 285 P CA 1.315 64.392 63.100 -0.038 0.000 0.770 285 P CB 0.280 31.960 31.700 -0.034 0.000 0.786 286 A N 0.151 122.954 122.820 -0.027 0.000 1.897 286 A HA -0.141 4.179 4.320 0.001 0.000 0.215 286 A C 2.263 179.832 177.584 -0.025 0.000 1.181 286 A CA 0.995 53.018 52.037 -0.024 0.000 0.620 286 A CB -0.647 18.340 19.000 -0.022 0.000 0.821 286 A HN 0.024 nan 8.150 nan 0.000 0.443 287 R N -0.318 120.168 120.500 -0.023 0.000 2.066 287 R HA -0.072 4.268 4.340 0.001 0.000 0.232 287 R C 2.523 178.811 176.300 -0.021 0.000 1.131 287 R CA 1.301 57.389 56.100 -0.020 0.000 0.955 287 R CB -0.801 29.492 30.300 -0.012 0.000 0.851 287 R HN 0.495 nan 8.270 nan 0.000 0.432 288 A N 1.726 124.535 122.820 -0.018 0.000 1.865 288 A HA -0.170 4.150 4.320 0.001 0.000 0.217 288 A C 2.473 180.041 177.584 -0.027 0.000 1.191 288 A CA 2.070 54.099 52.037 -0.014 0.000 0.623 288 A CB -0.768 18.224 19.000 -0.013 0.000 0.826 288 A HN 0.399 nan 8.150 nan 0.000 0.444 289 A N 0.149 122.950 122.820 -0.032 0.000 1.940 289 A HA -0.137 4.183 4.320 0.001 0.000 0.219 289 A C 2.487 180.033 177.584 -0.063 0.000 1.176 289 A CA 2.604 54.614 52.037 -0.044 0.000 0.631 289 A CB -0.953 18.027 19.000 -0.033 0.000 0.814 289 A HN 1.060 nan 8.150 nan 0.000 0.446 290 S N -0.548 115.120 115.700 -0.054 0.000 2.436 290 S HA 0.030 4.500 4.470 0.001 0.000 0.228 290 S C 1.805 176.358 174.600 -0.080 0.000 1.014 290 S CA 1.009 59.171 58.200 -0.063 0.000 0.950 290 S CB -0.579 62.593 63.200 -0.047 0.000 0.784 290 S HN 0.465 nan 8.310 nan 0.000 0.504 291 I N 2.285 122.814 120.570 -0.069 0.000 2.202 291 I HA -0.156 4.015 4.170 0.001 0.000 0.242 291 I C 2.715 178.755 176.117 -0.128 0.000 1.091 291 I CA 1.564 62.819 61.300 -0.076 0.000 1.368 291 I CB -0.883 37.094 38.000 -0.038 0.000 1.058 291 I HN 0.323 nan 8.210 nan 0.000 0.410 292 T N 0.329 114.807 114.554 -0.125 0.000 2.684 292 T HA -0.200 4.150 4.350 0.001 0.000 0.267 292 T C 2.014 176.523 174.700 -0.318 0.000 1.036 292 T CA 1.246 63.235 62.100 -0.186 0.000 1.148 292 T CB -0.355 68.447 68.868 -0.110 0.000 0.863 292 T HN 0.280 nan 8.240 nan 0.000 0.436 293 R N 0.813 121.166 120.500 -0.245 0.000 2.096 293 R HA 0.038 4.379 4.340 0.001 0.000 0.235 293 R C 2.846 179.000 176.300 -0.244 0.000 1.127 293 R CA 1.225 57.176 56.100 -0.249 0.000 0.968 293 R CB -0.460 29.751 30.300 -0.148 0.000 0.861 293 R HN 0.426 nan 8.270 nan 0.000 0.440 294 A N 0.436 123.130 122.820 -0.209 0.000 1.873 294 A HA -0.120 4.200 4.320 0.001 0.000 0.215 294 A C 2.205 179.640 177.584 -0.248 0.000 1.186 294 A CA 1.587 53.515 52.037 -0.181 0.000 0.616 294 A CB -0.436 18.483 19.000 -0.136 0.000 0.823 294 A HN 0.222 nan 8.150 nan 0.000 0.442 295 S N -0.097 115.388 115.700 -0.360 0.000 2.365 295 S HA -0.225 4.246 4.470 0.001 0.000 0.225 295 S C 1.987 176.135 174.600 -0.752 0.000 1.039 295 S CA 1.607 59.475 58.200 -0.553 0.000 1.033 295 S CB -0.404 62.212 63.200 -0.974 0.000 0.887 295 S HN 0.602 nan 8.310 nan 0.000 0.447 296 R N 0.255 120.297 120.500 -0.762 0.000 2.154 296 R HA -0.111 4.229 4.340 0.001 0.000 0.248 296 R C 1.894 178.090 176.300 -0.174 0.000 1.155 296 R CA 1.571 57.335 56.100 -0.560 0.000 0.979 296 R CB -0.420 29.466 30.300 -0.691 0.000 0.869 296 R HN 0.441 nan 8.270 nan 0.000 0.452 297 I N -0.907 119.562 120.570 -0.167 0.000 2.729 297 I HA -0.008 4.163 4.170 0.001 0.000 0.256 297 I C 2.423 178.486 176.117 -0.090 0.000 1.115 297 I CA 0.532 61.789 61.300 -0.072 0.000 1.446 297 I CB -0.252 37.716 38.000 -0.053 0.000 1.176 297 I HN 0.070 nan 8.210 nan 0.000 0.446 298 A N 1.342 124.081 122.820 -0.135 0.000 1.859 298 A HA -0.262 4.058 4.320 0.001 0.000 0.218 298 A C 2.168 179.652 177.584 -0.165 0.000 1.209 298 A CA 1.850 53.797 52.037 -0.151 0.000 0.639 298 A CB -1.321 17.559 19.000 -0.200 0.000 0.835 298 A HN 0.303 nan 8.150 nan 0.000 0.450 299 F N 0.342 120.065 119.950 -0.379 0.000 2.027 299 F HA -0.191 4.337 4.527 0.001 0.000 0.297 299 F C -0.037 175.533 175.800 -0.383 0.000 1.129 299 F CA 2.747 60.479 58.000 -0.447 0.000 1.195 299 F CB -1.511 36.960 39.000 -0.882 0.000 0.960 299 F HN 0.205 nan 8.300 nan 0.000 0.485 300 P HA -0.138 nan 4.420 nan 0.000 0.215 300 P C 1.911 179.330 177.300 0.199 0.000 1.153 300 P CA 1.423 64.536 63.100 0.021 0.000 0.853 300 P CB -0.090 31.647 31.700 0.063 0.000 0.788 301 V N -0.283 119.688 119.914 0.096 0.000 2.261 301 V HA -0.211 3.909 4.120 0.001 0.000 0.246 301 V C 2.497 178.670 176.094 0.132 0.000 1.047 301 V CA 1.920 64.275 62.300 0.092 0.000 1.015 301 V CB -1.225 30.615 31.823 0.028 0.000 0.642 301 V HN -0.051 nan 8.190 nan 0.000 0.446 302 V N -0.725 119.268 119.914 0.132 0.000 2.343 302 V HA -0.285 3.836 4.120 0.001 0.000 0.247 302 V C 2.116 178.450 176.094 0.399 0.000 1.051 302 V CA 2.411 64.815 62.300 0.173 0.000 1.036 302 V CB -0.833 31.002 31.823 0.020 0.000 0.654 302 V HN 0.548 nan 8.190 nan 0.000 0.451 303 F N 0.090 120.294 119.950 0.424 0.000 2.069 303 F HA -0.206 4.321 4.527 0.000 0.000 0.298 303 F C 2.296 178.218 175.800 0.203 0.000 1.113 303 F CA 1.832 60.014 58.000 0.302 0.000 1.214 303 F CB -0.134 39.025 39.000 0.265 0.000 0.978 303 F HN 0.050 nan 8.300 nan 0.000 0.474 304 L N 0.416 121.760 121.223 0.203 0.000 2.083 304 L HA -0.211 4.129 4.340 0.001 0.000 0.209 304 L C 2.136 179.024 176.870 0.030 0.000 1.083 304 L CA 1.704 56.595 54.840 0.083 0.000 0.752 304 L CB -0.870 41.281 42.059 0.153 0.000 0.899 304 L HN 0.315 nan 8.230 nan 0.000 0.433 305 L N -0.113 121.151 121.223 0.068 0.000 2.027 305 L HA -0.166 4.174 4.340 0.001 0.000 0.206 305 L C 2.924 179.828 176.870 0.056 0.000 1.074 305 L CA 1.328 56.201 54.840 0.056 0.000 0.745 305 L CB -0.938 41.157 42.059 0.060 0.000 0.898 305 L HN 0.314 nan 8.230 nan 0.000 0.433 306 A N 0.489 123.353 122.820 0.074 0.000 1.892 306 A HA -0.285 4.036 4.320 0.001 0.000 0.218 306 A C 1.978 179.586 177.584 0.041 0.000 1.188 306 A CA 2.471 54.564 52.037 0.092 0.000 0.631 306 A CB -0.848 18.259 19.000 0.179 0.000 0.822 306 A HN 0.468 nan 8.150 nan 0.000 0.447 307 N N -0.388 118.253 118.700 -0.098 0.000 2.120 307 N HA -0.080 4.660 4.740 0.001 0.000 0.188 307 N C 1.531 177.079 175.510 0.062 0.000 1.024 307 N CA 1.565 54.563 53.050 -0.086 0.000 0.852 307 N CB -0.353 37.979 38.487 -0.258 0.000 1.003 307 N HN 0.556 nan 8.380 nan 0.000 0.424 308 I N 0.458 121.060 120.570 0.052 0.000 2.163 308 I HA -0.266 3.904 4.170 0.001 0.000 0.243 308 I C 1.795 178.015 176.117 0.171 0.000 1.085 308 I CA 1.020 62.375 61.300 0.092 0.000 1.347 308 I CB -0.263 37.768 38.000 0.051 0.000 1.044 308 I HN 0.144 nan 8.210 nan 0.000 0.408 309 I N 0.265 120.930 120.570 0.159 0.000 2.151 309 I HA -0.348 3.823 4.170 0.001 0.000 0.243 309 I C 2.490 178.801 176.117 0.323 0.000 1.080 309 I CA 1.608 63.038 61.300 0.216 0.000 1.339 309 I CB -0.394 37.703 38.000 0.162 0.000 1.039 309 I HN 0.211 nan 8.210 nan 0.000 0.409 310 L N 0.330 121.744 121.223 0.319 0.000 1.976 310 L HA -0.249 4.091 4.340 0.001 0.000 0.209 310 L C 2.899 180.124 176.870 0.591 0.000 1.071 310 L CA 1.636 56.756 54.840 0.467 0.000 0.746 310 L CB -0.802 41.491 42.059 0.391 0.000 0.890 310 L HN 0.281 nan 8.230 nan 0.000 0.432 311 A N -0.348 122.768 122.820 0.493 0.000 1.948 311 A HA -0.310 4.010 4.320 0.001 0.000 0.220 311 A C 2.166 179.971 177.584 0.369 0.000 1.177 311 A CA 1.937 54.214 52.037 0.400 0.000 0.636 311 A CB -0.956 18.141 19.000 0.161 0.000 0.815 311 A HN 0.460 nan 8.150 nan 0.000 0.449 312 F N 0.458 120.529 119.950 0.202 0.000 2.075 312 F HA -0.151 4.377 4.527 0.001 0.000 0.297 312 F C 2.004 177.879 175.800 0.125 0.000 1.113 312 F CA 1.872 59.953 58.000 0.135 0.000 1.218 312 F CB -0.219 38.832 39.000 0.085 0.000 0.984 312 F HN 0.138 nan 8.300 nan 0.000 0.472 313 L N -0.902 120.346 121.223 0.041 0.000 2.079 313 L HA -0.254 4.086 4.340 0.001 0.000 0.210 313 L C 2.295 178.977 176.870 -0.314 0.000 1.081 313 L CA 1.531 56.284 54.840 -0.146 0.000 0.752 313 L CB -0.780 41.281 42.059 0.003 0.000 0.896 313 L HN 0.200 nan 8.230 nan 0.000 0.433 314 F N -1.946 117.930 119.950 -0.123 0.000 2.569 314 F HA 0.104 4.631 4.527 0.001 0.000 0.295 314 F C 0.909 176.320 175.800 -0.648 0.000 1.115 314 F CA 0.166 57.951 58.000 -0.358 0.000 1.450 314 F CB 0.206 38.986 39.000 -0.368 0.000 1.107 314 F HN -0.169 nan 8.300 nan 0.000 0.563 315 F N 0.000 119.878 119.950 -0.120 0.000 2.286 315 F HA 0.000 4.527 4.527 0.001 0.000 0.279 315 F CA 0.000 57.903 58.000 -0.162 0.000 1.383 315 F CB 0.000 38.881 39.000 -0.199 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574