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_E 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 0.000 176.190 176.094 0.160 0.000 1.182 5 V CA 0.000 62.383 62.300 0.139 0.000 1.235 5 V CB 0.000 31.918 31.823 0.159 0.000 1.184 6 S N 3.801 119.572 115.700 0.119 0.000 2.565 6 S HA 0.888 5.357 4.470 -0.001 0.000 0.269 6 S C -3.300 171.037 174.600 -0.439 0.000 1.153 6 S CA -1.260 56.931 58.200 -0.016 0.000 0.835 6 S CB 2.236 65.407 63.200 -0.049 0.000 1.122 6 S HN 0.891 nan 8.310 nan 0.000 0.462 7 P HA 0.205 nan 4.420 nan 0.000 0.266 7 P C -2.605 174.232 177.300 -0.772 0.000 1.193 7 P CA -0.646 61.635 63.100 -1.364 0.000 0.770 7 P CB -1.016 30.178 31.700 -0.843 0.000 0.836 8 P HA 0.181 nan 4.420 nan 0.000 0.271 8 P C -2.420 174.733 177.300 -0.246 0.000 1.220 8 P CA -1.390 61.523 63.100 -0.312 0.000 0.768 8 P CB -0.693 30.912 31.700 -0.159 0.000 0.848 9 P HA 0.311 nan 4.420 nan 0.000 0.277 9 P C -2.511 174.737 177.300 -0.087 0.000 1.240 9 P CA -1.933 61.094 63.100 -0.122 0.000 0.798 9 P CB -0.935 30.709 31.700 -0.093 0.000 0.979 10 P HA 0.172 nan 4.420 nan 0.000 0.275 10 P C 1.162 178.439 177.300 -0.038 0.000 1.227 10 P CA -0.317 62.752 63.100 -0.052 0.000 0.781 10 P CB 0.406 32.077 31.700 -0.049 0.000 0.906 11 I N 0.393 120.947 120.570 -0.027 0.000 2.133 11 I HA -0.133 4.037 4.170 -0.001 0.000 0.238 11 I C 1.365 177.471 176.117 -0.020 0.000 1.074 11 I CA 1.358 62.645 61.300 -0.021 0.000 1.342 11 I CB -1.045 36.946 38.000 -0.015 0.000 1.053 11 I HN 0.244 nan 8.210 nan 0.000 0.404 12 A N 0.602 123.411 122.820 -0.018 0.000 3.585 12 A HA 0.145 4.465 4.320 -0.001 0.000 0.191 12 A C 0.636 178.207 177.584 -0.022 0.000 1.981 12 A CA 1.058 53.085 52.037 -0.017 0.000 1.145 12 A CB -0.573 18.419 19.000 -0.013 0.000 1.217 12 A HN 0.536 nan 8.150 nan 0.000 0.404 13 D N -0.903 119.484 120.400 -0.021 0.000 3.007 13 D HA 0.125 4.764 4.640 -0.001 0.000 0.363 13 D C -0.442 175.844 176.300 -0.023 0.000 1.474 13 D CA -0.261 53.724 54.000 -0.025 0.000 0.767 13 D CB 0.017 40.803 40.800 -0.023 0.000 1.227 13 D HN 0.433 nan 8.370 nan 0.000 0.471 14 E N 0.538 120.726 120.200 -0.021 0.000 2.349 14 E HA 0.407 4.756 4.350 -0.001 0.000 0.262 14 E C -2.444 174.143 176.600 -0.022 0.000 1.088 14 E CA -1.649 54.741 56.400 -0.016 0.000 0.899 14 E CB 0.600 30.295 29.700 -0.009 0.000 1.044 14 E HN 0.072 nan 8.360 nan 0.000 0.420 15 P HA 0.189 nan 4.420 nan 0.000 0.279 15 P C -0.478 176.816 177.300 -0.011 0.000 1.252 15 P CA -0.775 62.312 63.100 -0.022 0.000 0.811 15 P CB 0.591 32.280 31.700 -0.018 0.000 1.035 16 L N 1.486 122.699 121.223 -0.017 0.000 2.315 16 L HA 0.267 4.606 4.340 -0.001 0.000 0.283 16 L C -0.118 176.780 176.870 0.047 0.000 1.089 16 L CA 0.607 55.454 54.840 0.012 0.000 0.833 16 L CB -0.214 41.831 42.059 -0.023 0.000 1.170 16 L HN 0.269 nan 8.230 nan 0.000 0.442 17 T N 5.178 119.780 114.554 0.081 0.000 2.743 17 T HA 0.400 4.750 4.350 -0.001 0.000 0.293 17 T C -0.348 174.446 174.700 0.158 0.000 0.945 17 T CA -0.255 61.901 62.100 0.094 0.000 1.030 17 T CB 0.586 69.500 68.868 0.077 0.000 0.912 17 T HN 0.370 nan 8.240 nan 0.000 0.483 18 V N 6.351 126.342 119.914 0.128 0.000 2.328 18 V HA 0.294 4.413 4.120 -0.001 0.000 0.278 18 V C 0.369 176.556 176.094 0.155 0.000 1.021 18 V CA -1.118 61.285 62.300 0.171 0.000 0.838 18 V CB 0.934 32.786 31.823 0.049 0.000 0.999 18 V HN 0.778 nan 8.190 nan 0.000 0.447 19 N N 3.510 122.327 118.700 0.195 0.000 2.458 19 N HA 0.327 5.066 4.740 -0.001 0.000 0.270 19 N C 0.248 175.870 175.510 0.187 0.000 1.102 19 N CA -0.009 53.139 53.050 0.164 0.000 0.967 19 N CB 2.003 40.577 38.487 0.144 0.000 1.078 19 N HN 0.814 nan 8.380 nan 0.000 0.471 20 T N -1.333 113.333 114.554 0.188 0.000 2.940 20 T HA 0.838 5.187 4.350 -0.001 0.000 0.288 20 T C 0.160 175.032 174.700 0.288 0.000 1.045 20 T CA -0.958 61.278 62.100 0.227 0.000 1.018 20 T CB 2.140 71.145 68.868 0.228 0.000 1.151 20 T HN 0.444 nan 8.240 nan 0.000 0.529 21 G N 0.559 109.543 108.800 0.307 0.000 2.717 21 G HA2 0.545 4.504 3.960 -0.001 0.000 0.300 21 G HA3 0.545 4.504 3.960 -0.001 0.000 0.300 21 G C -1.552 173.537 174.900 0.315 0.000 1.424 21 G CA -0.855 44.457 45.100 0.353 0.000 1.033 21 G HN 0.894 nan 8.290 nan 0.000 0.577 22 I N 1.757 122.532 120.570 0.342 0.000 2.389 22 I HA 0.346 4.515 4.170 -0.001 0.000 0.288 22 I C -1.237 175.210 176.117 0.550 0.000 0.999 22 I CA -0.966 60.558 61.300 0.374 0.000 1.129 22 I CB 2.169 40.266 38.000 0.162 0.000 1.288 22 I HN 0.561 nan 8.210 nan 0.000 0.444 23 Y N 7.486 127.986 120.300 0.333 0.000 2.464 23 Y HA 0.494 5.044 4.550 -0.001 0.000 0.326 23 Y C -0.521 175.408 175.900 0.049 0.000 0.969 23 Y CA -0.743 57.509 58.100 0.254 0.000 1.270 23 Y CB 0.814 39.466 38.460 0.319 0.000 1.103 23 Y HN 0.378 nan 8.280 nan 0.000 0.491 24 L N 7.374 128.336 121.223 -0.435 0.000 2.499 24 L HA 0.046 4.386 4.340 -0.001 0.000 0.273 24 L C 0.570 177.164 176.870 -0.460 0.000 1.195 24 L CA 0.676 55.221 54.840 -0.492 0.000 0.882 24 L CB 0.525 42.218 42.059 -0.610 0.000 1.133 24 L HN 0.781 nan 8.230 nan 0.000 0.483 25 I N 0.094 120.474 120.570 -0.317 0.000 3.443 25 I HA 0.145 4.315 4.170 -0.001 0.000 0.277 25 I C 0.427 176.444 176.117 -0.167 0.000 1.169 25 I CA 0.426 61.591 61.300 -0.225 0.000 1.419 25 I CB 0.414 38.255 38.000 -0.265 0.000 1.331 25 I HN 0.543 nan 8.210 nan 0.000 0.458 26 E N 0.279 120.385 120.200 -0.157 0.000 2.293 26 E HA 0.425 4.774 4.350 -0.001 0.000 0.270 26 E C -1.700 174.905 176.600 0.009 0.000 0.879 26 E CA -0.403 55.960 56.400 -0.061 0.000 0.756 26 E CB 2.780 32.445 29.700 -0.059 0.000 1.208 26 E HN -0.029 nan 8.360 nan 0.000 0.428 27 C N 3.572 122.877 119.300 0.009 0.000 2.432 27 C HA 0.715 5.174 4.460 -0.001 0.000 0.334 27 C C -1.270 173.722 174.990 0.003 0.000 1.155 27 C CA -0.595 58.402 59.018 -0.035 0.000 1.335 27 C CB -0.607 27.026 27.740 -0.177 0.000 1.964 27 C HN 0.707 nan 8.230 nan 0.000 0.444 28 Y N -0.091 120.100 120.300 -0.181 0.000 2.744 28 Y HA 0.702 5.251 4.550 -0.001 0.000 0.330 28 Y C 0.262 176.123 175.900 -0.065 0.000 1.263 28 Y CA -1.355 56.636 58.100 -0.181 0.000 1.065 28 Y CB 0.066 38.413 38.460 -0.188 0.000 1.306 28 Y HN 0.493 nan 8.280 nan 0.000 0.459 29 S N 0.394 116.124 115.700 0.050 0.000 3.524 29 S HA -0.234 4.235 4.470 -0.001 0.000 0.377 29 S C -0.520 174.087 174.600 0.012 0.000 0.949 29 S CA 0.744 58.958 58.200 0.024 0.000 1.264 29 S CB -1.484 61.713 63.200 -0.004 0.000 0.918 29 S HN 0.761 nan 8.310 nan 0.000 0.517 30 L N 2.229 123.476 121.223 0.040 0.000 2.385 30 L HA 0.231 4.570 4.340 -0.001 0.000 0.285 30 L C 0.233 177.191 176.870 0.147 0.000 1.125 30 L CA -0.202 54.657 54.840 0.032 0.000 0.890 30 L CB 0.344 42.282 42.059 -0.201 0.000 1.251 30 L HN 0.217 nan 8.230 nan 0.000 0.445 31 D N 3.639 124.117 120.400 0.130 0.000 2.339 31 D HA 0.008 4.647 4.640 -0.001 0.000 0.241 31 D C 0.482 176.906 176.300 0.205 0.000 1.183 31 D CA -0.121 53.969 54.000 0.150 0.000 0.859 31 D CB 1.134 41.989 40.800 0.091 0.000 1.067 31 D HN 0.574 nan 8.370 nan 0.000 0.484 32 D N 3.318 123.884 120.400 0.277 0.000 2.097 32 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 32 D C 1.557 177.993 176.300 0.227 0.000 0.984 32 D CA 0.785 55.023 54.000 0.397 0.000 0.826 32 D CB 0.388 41.470 40.800 0.470 0.000 0.973 32 D HN 0.471 nan 8.370 nan 0.000 0.460 33 K N 0.620 121.065 120.400 0.074 0.000 2.032 33 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 33 K C 2.001 178.620 176.600 0.032 0.000 1.048 33 K CA 1.317 57.596 56.287 -0.014 0.000 0.927 33 K CB -0.006 32.484 32.500 -0.016 0.000 0.712 33 K HN -0.005 nan 8.250 nan 0.000 0.441 34 A N 0.455 123.316 122.820 0.067 0.000 2.072 34 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 34 A C 0.165 177.804 177.584 0.093 0.000 1.156 34 A CA 0.742 52.816 52.037 0.061 0.000 0.701 34 A CB -0.059 18.968 19.000 0.044 0.000 0.816 34 A HN 0.484 nan 8.150 nan 0.000 0.458 35 E N -0.034 120.258 120.200 0.153 0.000 2.320 35 E HA -0.155 4.194 4.350 -0.001 0.000 0.234 35 E C 0.001 176.679 176.600 0.130 0.000 1.183 35 E CA 0.608 57.117 56.400 0.181 0.000 0.713 35 E CB -1.945 27.878 29.700 0.204 0.000 1.226 35 E HN 0.814 nan 8.360 nan 0.000 0.382 36 T N -1.870 112.748 114.554 0.106 0.000 2.901 36 T HA 0.808 5.157 4.350 -0.001 0.000 0.293 36 T C -0.511 174.248 174.700 0.099 0.000 1.084 36 T CA -0.852 61.275 62.100 0.045 0.000 1.008 36 T CB 1.825 70.672 68.868 -0.034 0.000 1.170 36 T HN 0.359 nan 8.240 nan 0.000 0.509 37 F N -1.317 118.543 119.950 -0.149 0.000 2.631 37 F HA 0.794 5.321 4.527 -0.001 0.000 0.308 37 F C -1.253 174.354 175.800 -0.321 0.000 1.097 37 F CA -1.295 56.562 58.000 -0.239 0.000 0.952 37 F CB 1.582 40.422 39.000 -0.267 0.000 1.307 37 F HN 0.624 nan 8.300 nan 0.000 0.450 38 K N 2.143 122.289 120.400 -0.424 0.000 2.138 38 K HA 0.759 5.079 4.320 -0.001 0.000 0.263 38 K C -1.568 174.648 176.600 -0.640 0.000 0.965 38 K CA -1.232 54.609 56.287 -0.742 0.000 0.868 38 K CB 2.651 34.435 32.500 -1.192 0.000 1.083 38 K HN 0.624 nan 8.250 nan 0.000 0.443 39 V N 2.334 121.966 119.914 -0.470 0.000 2.841 39 V HA 0.371 4.490 4.120 -0.001 0.000 0.310 39 V C -1.531 174.392 176.094 -0.285 0.000 1.090 39 V CA -0.720 61.417 62.300 -0.272 0.000 0.930 39 V CB 2.077 33.797 31.823 -0.171 0.000 1.014 39 V HN 0.806 nan 8.190 nan 0.000 0.425 40 N N 4.063 122.606 118.700 -0.262 0.000 2.461 40 N HA 0.823 5.562 4.740 -0.001 0.000 0.284 40 N C -0.937 174.273 175.510 -0.501 0.000 1.049 40 N CA 0.295 53.123 53.050 -0.369 0.000 0.889 40 N CB 2.045 40.446 38.487 -0.143 0.000 1.365 40 N HN 1.027 nan 8.380 nan 0.000 0.499 41 A N 2.187 124.526 122.820 -0.802 0.000 2.588 41 A HA 0.686 5.005 4.320 -0.001 0.000 0.290 41 A C -1.748 175.650 177.584 -0.310 0.000 1.136 41 A CA -0.523 51.187 52.037 -0.545 0.000 0.681 41 A CB 0.788 19.528 19.000 -0.434 0.000 1.282 41 A HN 0.378 nan 8.150 nan 0.000 0.421 42 F N 0.110 120.109 119.950 0.080 0.000 2.394 42 F HA 0.595 5.121 4.527 -0.001 0.000 0.340 42 F C 0.024 176.050 175.800 0.376 0.000 1.105 42 F CA -0.803 57.325 58.000 0.212 0.000 1.124 42 F CB 1.706 40.827 39.000 0.200 0.000 1.145 42 F HN 0.393 nan 8.300 nan 0.000 0.505 43 L N 4.184 125.795 121.223 0.647 0.000 2.319 43 L HA 0.550 4.889 4.340 -0.001 0.000 0.281 43 L C -0.359 176.731 176.870 0.366 0.000 1.005 43 L CA -0.225 54.915 54.840 0.499 0.000 0.828 43 L CB 1.129 43.443 42.059 0.425 0.000 1.227 43 L HN 0.529 nan 8.230 nan 0.000 0.415 44 S N 6.007 121.888 115.700 0.302 0.000 2.449 44 S HA 0.818 5.287 4.470 -0.001 0.000 0.310 44 S C -0.771 174.006 174.600 0.295 0.000 1.096 44 S CA -0.728 57.627 58.200 0.258 0.000 1.095 44 S CB 0.935 64.237 63.200 0.170 0.000 1.007 44 S HN 0.606 nan 8.310 nan 0.000 0.474 45 L N 2.597 124.060 121.223 0.400 0.000 2.385 45 L HA 0.738 5.077 4.340 -0.001 0.000 0.273 45 L C -0.181 176.961 176.870 0.454 0.000 0.990 45 L CA -0.570 54.515 54.840 0.409 0.000 0.821 45 L CB 2.212 44.472 42.059 0.336 0.000 1.279 45 L HN 0.774 nan 8.230 nan 0.000 0.412 46 S N 2.422 118.374 115.700 0.419 0.000 2.571 46 S HA 0.813 5.282 4.470 -0.001 0.000 0.284 46 S C -1.842 172.997 174.600 0.398 0.000 1.128 46 S CA -0.453 57.889 58.200 0.237 0.000 0.970 46 S CB 1.094 64.359 63.200 0.108 0.000 1.039 46 S HN 0.581 nan 8.310 nan 0.000 0.485 47 W N 2.891 124.241 121.300 0.082 0.000 3.153 47 W HA 0.651 5.310 4.660 -0.001 0.000 0.316 47 W C -1.753 174.813 176.519 0.079 0.000 1.255 47 W CA -0.968 56.428 57.345 0.085 0.000 1.192 47 W CB 0.469 30.006 29.460 0.129 0.000 1.400 47 W HN 0.648 nan 8.180 nan 0.000 0.568 48 K N 1.994 122.486 120.400 0.154 0.000 2.234 48 K HA 0.308 4.628 4.320 -0.001 0.000 0.277 48 K C -1.126 175.559 176.600 0.142 0.000 1.038 48 K CA -0.227 56.086 56.287 0.043 0.000 0.888 48 K CB 0.994 33.516 32.500 0.036 0.000 1.091 48 K HN 0.443 nan 8.250 nan 0.000 0.467 49 D N 4.133 124.575 120.400 0.071 0.000 2.438 49 D HA 0.221 4.861 4.640 -0.001 0.000 0.257 49 D C 0.540 176.868 176.300 0.047 0.000 1.148 49 D CA -0.344 53.727 54.000 0.118 0.000 0.902 49 D CB 0.617 41.559 40.800 0.237 0.000 1.062 49 D HN 0.620 nan 8.370 nan 0.000 0.518 50 R N 1.545 122.062 120.500 0.028 0.000 2.119 50 R HA -0.150 4.189 4.340 -0.001 0.000 0.246 50 R C 1.838 178.156 176.300 0.030 0.000 1.146 50 R CA 1.474 57.584 56.100 0.017 0.000 0.962 50 R CB 0.151 30.453 30.300 0.004 0.000 0.863 50 R HN 0.390 nan 8.270 nan 0.000 0.442 51 R N 0.087 120.604 120.500 0.029 0.000 2.185 51 R HA -0.181 4.159 4.340 -0.001 0.000 0.247 51 R C 1.921 178.262 176.300 0.068 0.000 1.159 51 R CA 1.264 57.387 56.100 0.037 0.000 0.988 51 R CB -0.331 29.984 30.300 0.024 0.000 0.871 51 R HN 0.303 nan 8.270 nan 0.000 0.458 52 L N 0.141 121.411 121.223 0.077 0.000 2.529 52 L HA 0.197 4.536 4.340 -0.001 0.000 0.223 52 L C 0.950 177.962 176.870 0.237 0.000 1.113 52 L CA -0.485 54.434 54.840 0.131 0.000 0.861 52 L CB -0.153 41.939 42.059 0.055 0.000 1.012 52 L HN 0.053 nan 8.230 nan 0.000 0.461 53 A N 1.353 124.263 122.820 0.150 0.000 2.540 53 A HA 0.270 4.589 4.320 -0.001 0.000 0.239 53 A C -0.301 177.396 177.584 0.187 0.000 1.061 53 A CA 0.260 52.358 52.037 0.102 0.000 0.758 53 A CB -0.353 18.652 19.000 0.008 0.000 0.991 53 A HN 0.321 nan 8.150 nan 0.000 0.502 54 F N -0.120 119.847 119.950 0.029 0.000 2.692 54 F HA 0.617 5.144 4.527 -0.000 0.000 0.320 54 F C -0.543 175.265 175.800 0.014 0.000 1.123 54 F CA -1.465 56.551 58.000 0.026 0.000 0.961 54 F CB 1.219 40.240 39.000 0.034 0.000 1.383 54 F HN 0.463 nan 8.300 nan 0.000 0.483 55 D N 2.203 122.682 120.400 0.131 0.000 2.277 55 D HA 0.270 4.909 4.640 -0.001 0.000 0.249 55 D C -1.920 174.436 176.300 0.093 0.000 1.134 55 D CA -1.901 52.120 54.000 0.034 0.000 0.863 55 D CB 2.092 42.934 40.800 0.069 0.000 1.143 55 D HN 0.279 nan 8.370 nan 0.000 0.458 56 P HA -0.073 nan 4.420 nan 0.000 0.218 56 P C 1.649 178.993 177.300 0.074 0.000 1.152 56 P CA 0.268 63.392 63.100 0.040 0.000 0.826 56 P CB 0.442 32.108 31.700 -0.056 0.000 0.790 57 V N 0.898 120.835 119.914 0.038 0.000 2.229 57 V HA -0.186 3.933 4.120 -0.001 0.000 0.243 57 V C 2.719 178.840 176.094 0.044 0.000 1.042 57 V CA 1.873 64.192 62.300 0.032 0.000 1.000 57 V CB -1.109 30.724 31.823 0.016 0.000 0.637 57 V HN 0.003 nan 8.190 nan 0.000 0.446 58 R N 0.174 120.704 120.500 0.051 0.000 2.075 58 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 58 R C 2.448 178.785 176.300 0.061 0.000 1.126 58 R CA 1.639 57.768 56.100 0.050 0.000 0.963 58 R CB -0.468 29.860 30.300 0.047 0.000 0.858 58 R HN 0.451 nan 8.270 nan 0.000 0.435 59 S N -0.685 115.078 115.700 0.105 0.000 2.474 59 S HA 0.001 4.470 4.470 -0.001 0.000 0.235 59 S C 1.551 176.187 174.600 0.059 0.000 0.997 59 S CA 0.869 59.128 58.200 0.099 0.000 0.949 59 S CB 0.192 63.512 63.200 0.200 0.000 0.766 59 S HN 0.696 nan 8.310 nan 0.000 0.517 60 G N 0.892 109.731 108.800 0.066 0.000 2.609 60 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.235 60 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.235 60 G C 0.444 175.374 174.900 0.050 0.000 1.177 60 G CA 0.508 45.633 45.100 0.042 0.000 0.707 60 G HN 1.127 nan 8.290 nan 0.000 0.513 61 V N -0.654 119.291 119.914 0.051 0.000 2.614 61 V HA 0.742 4.861 4.120 -0.001 0.000 0.291 61 V C 1.436 177.637 176.094 0.179 0.000 1.049 61 V CA 0.466 62.796 62.300 0.050 0.000 1.038 61 V CB 1.649 33.442 31.823 -0.049 0.000 0.980 61 V HN 0.426 nan 8.190 nan 0.000 0.481 62 R N 2.705 123.297 120.500 0.153 0.000 2.265 62 R HA 0.358 4.697 4.340 -0.001 0.000 0.194 62 R C -0.392 176.080 176.300 0.286 0.000 0.931 62 R CA 0.437 56.655 56.100 0.196 0.000 1.032 62 R CB 0.684 31.037 30.300 0.088 0.000 0.980 62 R HN 0.660 nan 8.270 nan 0.000 0.497 63 V N 1.215 121.259 119.914 0.216 0.000 2.841 63 V HA 0.333 4.452 4.120 -0.001 0.000 0.310 63 V C -0.982 175.113 176.094 0.001 0.000 1.090 63 V CA -0.949 61.461 62.300 0.184 0.000 0.930 63 V CB 2.498 34.373 31.823 0.087 0.000 1.014 63 V HN 0.004 nan 8.190 nan 0.000 0.425 64 K N 1.829 122.190 120.400 -0.065 0.000 2.270 64 K HA 0.678 4.998 4.320 -0.001 0.000 0.255 64 K C -0.737 175.771 176.600 -0.154 0.000 0.936 64 K CA -0.347 55.778 56.287 -0.271 0.000 0.809 64 K CB 2.002 34.163 32.500 -0.565 0.000 1.131 64 K HN 0.738 nan 8.250 nan 0.000 0.427 65 T N 2.676 117.077 114.554 -0.255 0.000 2.902 65 T HA 0.446 4.795 4.350 -0.001 0.000 0.283 65 T C -1.351 173.167 174.700 -0.303 0.000 1.009 65 T CA -0.161 61.846 62.100 -0.155 0.000 1.051 65 T CB 0.351 69.153 68.868 -0.109 0.000 0.999 65 T HN 0.371 nan 8.240 nan 0.000 0.474 66 Y N 0.379 120.679 120.300 0.000 0.000 2.553 66 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 66 Y C 0.275 176.199 175.900 0.039 0.000 1.019 66 Y CA -1.214 56.900 58.100 0.024 0.000 1.032 66 Y CB 1.525 40.016 38.460 0.051 0.000 1.284 66 Y HN 0.416 nan 8.280 nan 0.000 0.466 67 E N 2.899 123.239 120.200 0.232 0.000 2.266 67 E HA 0.213 4.562 4.350 -0.001 0.000 0.277 67 E C -1.904 174.798 176.600 0.169 0.000 1.018 67 E CA -1.906 54.585 56.400 0.152 0.000 0.840 67 E CB 1.375 31.137 29.700 0.105 0.000 1.082 67 E HN 0.364 nan 8.360 nan 0.000 0.395 68 P HA -0.276 nan 4.420 nan 0.000 0.219 68 P C 1.070 178.429 177.300 0.099 0.000 1.161 68 P CA 1.702 64.890 63.100 0.147 0.000 0.909 68 P CB 0.245 32.028 31.700 0.138 0.000 0.793 69 E N -0.240 120.011 120.200 0.084 0.000 2.204 69 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 69 E C 1.967 178.616 176.600 0.081 0.000 0.990 69 E CA 1.612 58.051 56.400 0.066 0.000 0.821 69 E CB -1.372 28.362 29.700 0.057 0.000 0.750 69 E HN 0.232 nan 8.360 nan 0.000 0.477 70 A N 2.111 125.001 122.820 0.116 0.000 1.933 70 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 70 A C 1.752 179.388 177.584 0.087 0.000 1.175 70 A CA 1.331 53.455 52.037 0.145 0.000 0.628 70 A CB -0.590 18.578 19.000 0.278 0.000 0.814 70 A HN 0.455 nan 8.150 nan 0.000 0.444 71 I N -7.346 113.253 120.570 0.048 0.000 2.957 71 I HA 0.654 4.823 4.170 -0.001 0.000 0.310 71 I C -0.456 175.733 176.117 0.120 0.000 1.063 71 I CA -1.442 59.873 61.300 0.026 0.000 1.033 71 I CB 1.330 39.242 38.000 -0.147 0.000 1.230 71 I HN 0.222 nan 8.210 nan 0.000 0.447 72 W N 4.916 126.228 121.300 0.020 0.000 2.303 72 W HA 0.632 5.291 4.660 -0.001 0.000 0.318 72 W C -1.347 175.187 176.519 0.025 0.000 1.362 72 W CA -0.107 57.239 57.345 0.001 0.000 1.234 72 W CB 0.572 30.025 29.460 -0.013 0.000 1.248 72 W HN 0.352 nan 8.180 nan 0.000 0.546 73 I N 9.647 129.654 120.570 -0.939 0.000 2.466 73 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 73 I C -1.628 173.418 176.117 -1.785 0.000 1.026 73 I CA -2.415 58.217 61.300 -1.113 0.000 1.078 73 I CB 1.933 39.616 38.000 -0.528 0.000 1.249 73 I HN 0.275 nan 8.210 nan 0.000 0.429 74 P HA 0.047 nan 4.420 nan 0.000 0.268 74 P C -0.735 176.092 177.300 -0.789 0.000 1.205 74 P CA -0.116 62.182 63.100 -1.337 0.000 0.771 74 P CB 0.574 31.697 31.700 -0.962 0.000 0.858 75 E N 2.321 122.207 120.200 -0.524 0.000 1.814 75 E HA 0.165 4.515 4.350 -0.001 0.000 0.264 75 E C -0.096 176.327 176.600 -0.295 0.000 1.179 75 E CA -0.342 55.847 56.400 -0.351 0.000 0.972 75 E CB -0.022 29.537 29.700 -0.236 0.000 1.077 75 E HN 0.290 nan 8.360 nan 0.000 0.417 76 I N 3.289 123.661 120.570 -0.330 0.000 2.365 76 I HA 0.292 4.462 4.170 -0.001 0.000 0.291 76 I C 0.545 176.473 176.117 -0.315 0.000 1.004 76 I CA -0.158 60.952 61.300 -0.317 0.000 1.311 76 I CB 0.878 38.670 38.000 -0.347 0.000 1.401 76 I HN 0.329 nan 8.210 nan 0.000 0.491 77 R N 4.463 124.778 120.500 -0.308 0.000 2.837 77 R HA 0.608 4.947 4.340 -0.001 0.000 0.271 77 R C -1.333 174.766 176.300 -0.335 0.000 0.993 77 R CA -0.752 55.199 56.100 -0.248 0.000 0.931 77 R CB 2.122 32.359 30.300 -0.105 0.000 1.206 77 R HN 0.203 nan 8.270 nan 0.000 0.474 78 F N 0.155 120.064 119.950 -0.068 0.000 2.399 78 F HA 0.209 4.736 4.527 -0.001 0.000 0.334 78 F C 1.362 177.178 175.800 0.026 0.000 1.097 78 F CA -0.524 57.462 58.000 -0.024 0.000 1.076 78 F CB 1.390 40.348 39.000 -0.070 0.000 1.162 78 F HN 0.203 nan 8.300 nan 0.000 0.495 79 V N 1.168 121.245 119.914 0.273 0.000 2.283 79 V HA -0.191 3.928 4.120 -0.001 0.000 0.239 79 V C 1.412 177.612 176.094 0.177 0.000 1.035 79 V CA 1.227 63.640 62.300 0.190 0.000 1.018 79 V CB -0.438 31.485 31.823 0.166 0.000 0.658 79 V HN 0.808 nan 8.190 nan 0.000 0.459 80 N N 2.347 121.192 118.700 0.241 0.000 3.111 80 N HA 0.073 4.812 4.740 -0.001 0.000 0.302 80 N C -0.330 175.220 175.510 0.067 0.000 1.317 80 N CA 0.187 53.339 53.050 0.169 0.000 1.151 80 N CB -0.036 38.606 38.487 0.258 0.000 1.456 80 N HN 0.476 nan 8.380 nan 0.000 0.547 81 V N -3.600 116.345 119.914 0.051 0.000 2.881 81 V HA 0.409 4.529 4.120 -0.001 0.000 0.316 81 V C 1.053 177.137 176.094 -0.017 0.000 1.070 81 V CA -0.897 61.388 62.300 -0.026 0.000 0.976 81 V CB 2.089 33.893 31.823 -0.031 0.000 1.038 81 V HN 0.013 nan 8.190 nan 0.000 0.446 82 E N 1.908 122.079 120.200 -0.049 0.000 2.016 82 E HA -0.009 4.340 4.350 -0.001 0.000 0.190 82 E C -0.065 176.527 176.600 -0.015 0.000 0.985 82 E CA 1.449 57.830 56.400 -0.032 0.000 0.802 82 E CB 0.104 29.774 29.700 -0.049 0.000 0.762 82 E HN 0.869 nan 8.360 nan 0.000 0.448 83 N N -0.959 117.730 118.700 -0.017 0.000 2.469 83 N HA 0.399 5.139 4.740 -0.001 0.000 0.286 83 N C -1.200 174.317 175.510 0.012 0.000 1.275 83 N CA -0.424 52.626 53.050 -0.000 0.000 0.790 83 N CB 1.498 39.985 38.487 -0.001 0.000 1.446 83 N HN 0.084 nan 8.380 nan 0.000 0.501 84 A N 0.654 123.490 122.820 0.026 0.000 2.540 84 A HA 0.134 4.454 4.320 -0.001 0.000 0.239 84 A C 0.362 177.979 177.584 0.055 0.000 1.061 84 A CA -0.036 52.029 52.037 0.047 0.000 0.758 84 A CB -0.283 18.739 19.000 0.036 0.000 0.991 84 A HN 0.761 nan 8.150 nan 0.000 0.502 85 R N 1.841 122.393 120.500 0.087 0.000 2.697 85 R HA 0.115 4.455 4.340 -0.001 0.000 0.265 85 R C -0.924 175.451 176.300 0.126 0.000 1.009 85 R CA -0.053 56.113 56.100 0.110 0.000 1.099 85 R CB 0.233 30.619 30.300 0.143 0.000 0.965 85 R HN 0.522 nan 8.270 nan 0.000 0.428 86 D N 1.413 121.897 120.400 0.139 0.000 2.365 86 D HA 0.362 5.001 4.640 -0.001 0.000 0.237 86 D C -1.046 175.361 176.300 0.180 0.000 1.190 86 D CA 0.103 54.176 54.000 0.121 0.000 0.867 86 D CB 1.092 41.943 40.800 0.085 0.000 1.050 86 D HN 0.673 nan 8.370 nan 0.000 0.491 87 A N 3.444 126.367 122.820 0.171 0.000 2.374 87 A HA 0.633 4.953 4.320 -0.001 0.000 0.317 87 A C -0.973 176.701 177.584 0.150 0.000 1.094 87 A CA -0.805 51.358 52.037 0.211 0.000 0.765 87 A CB 1.320 20.468 19.000 0.246 0.000 1.268 87 A HN 0.421 nan 8.150 nan 0.000 0.438 88 D N 0.984 121.472 120.400 0.147 0.000 2.593 88 D HA 0.410 5.050 4.640 -0.001 0.000 0.251 88 D C -0.642 175.711 176.300 0.087 0.000 1.140 88 D CA -0.097 53.964 54.000 0.102 0.000 0.855 88 D CB 1.925 42.775 40.800 0.084 0.000 1.267 88 D HN 0.186 nan 8.370 nan 0.000 0.532 89 V N 3.110 123.054 119.914 0.050 0.000 2.479 89 V HA 0.012 4.131 4.120 -0.001 0.000 0.281 89 V C 1.489 177.554 176.094 -0.048 0.000 1.031 89 V CA -0.011 62.262 62.300 -0.045 0.000 1.038 89 V CB 1.280 33.094 31.823 -0.014 0.000 0.981 89 V HN 0.422 nan 8.190 nan 0.000 0.478 90 V N 3.665 123.519 119.914 -0.099 0.000 2.426 90 V HA 0.098 4.217 4.120 -0.001 0.000 0.242 90 V C 0.546 176.584 176.094 -0.093 0.000 1.036 90 V CA 1.543 63.808 62.300 -0.059 0.000 1.044 90 V CB -0.077 31.717 31.823 -0.048 0.000 0.688 90 V HN 1.092 nan 8.190 nan 0.000 0.462 91 D N -2.042 118.262 120.400 -0.161 0.000 2.706 91 D HA 0.371 5.011 4.640 -0.001 0.000 0.227 91 D C -1.502 174.729 176.300 -0.115 0.000 1.233 91 D CA -0.439 53.493 54.000 -0.112 0.000 0.768 91 D CB 1.276 42.015 40.800 -0.102 0.000 1.490 91 D HN 0.082 nan 8.370 nan 0.000 0.458 92 I N 2.381 122.944 120.570 -0.011 0.000 2.448 92 I HA 0.371 4.541 4.170 -0.001 0.000 0.281 92 I C -0.644 175.523 176.117 0.083 0.000 1.027 92 I CA -0.530 60.814 61.300 0.073 0.000 1.111 92 I CB 1.870 39.982 38.000 0.186 0.000 1.236 92 I HN 0.208 nan 8.210 nan 0.000 0.452 93 S N 4.846 120.572 115.700 0.044 0.000 2.449 93 S HA 0.612 5.081 4.470 -0.001 0.000 0.310 93 S C -0.342 174.296 174.600 0.063 0.000 1.096 93 S CA -0.528 57.701 58.200 0.049 0.000 1.095 93 S CB 1.908 65.114 63.200 0.010 0.000 1.007 93 S HN 0.256 nan 8.310 nan 0.000 0.474 94 V N 3.974 123.975 119.914 0.145 0.000 2.417 94 V HA 0.530 4.650 4.120 -0.001 0.000 0.291 94 V C 0.343 176.604 176.094 0.278 0.000 1.024 94 V CA -0.747 61.664 62.300 0.186 0.000 0.861 94 V CB 1.664 33.673 31.823 0.310 0.000 0.985 94 V HN 0.949 nan 8.190 nan 0.000 0.436 95 S N 4.772 120.577 115.700 0.175 0.000 2.646 95 S HA 0.468 4.937 4.470 -0.001 0.000 0.276 95 S C -1.897 172.667 174.600 -0.061 0.000 1.222 95 S CA -1.438 56.831 58.200 0.116 0.000 1.014 95 S CB 1.505 64.708 63.200 0.004 0.000 0.991 95 S HN 0.483 nan 8.310 nan 0.000 0.533 96 P HA -0.162 nan 4.420 nan 0.000 0.218 96 P C 0.891 177.876 177.300 -0.524 0.000 1.146 96 P CA 1.477 63.893 63.100 -1.140 0.000 0.820 96 P CB -0.132 31.069 31.700 -0.831 0.000 0.778 97 D N -2.111 118.139 120.400 -0.251 0.000 2.355 97 D HA 0.029 4.668 4.640 -0.001 0.000 0.218 97 D C 1.297 177.554 176.300 -0.072 0.000 1.004 97 D CA 0.917 54.835 54.000 -0.136 0.000 0.880 97 D CB -0.580 40.162 40.800 -0.098 0.000 0.911 97 D HN 0.239 nan 8.370 nan 0.000 0.528 98 G N 0.090 108.864 108.800 -0.045 0.000 2.134 98 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.209 98 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.209 98 G C 0.168 175.031 174.900 -0.062 0.000 0.993 98 G CA 0.113 45.212 45.100 -0.002 0.000 0.669 98 G HN 0.381 nan 8.290 nan 0.000 0.519 99 T N 1.217 115.724 114.554 -0.079 0.000 2.814 99 T HA 0.478 4.827 4.350 -0.001 0.000 0.297 99 T C 0.595 175.166 174.700 -0.216 0.000 0.956 99 T CA -0.017 61.998 62.100 -0.142 0.000 1.123 99 T CB 1.964 70.779 68.868 -0.088 0.000 0.902 99 T HN 0.460 nan 8.240 nan 0.000 0.528 100 V N 5.171 124.796 119.914 -0.482 0.000 2.439 100 V HA 0.334 4.453 4.120 -0.001 0.000 0.282 100 V C 0.191 175.982 176.094 -0.505 0.000 1.039 100 V CA -0.677 61.243 62.300 -0.633 0.000 0.913 100 V CB 1.404 32.490 31.823 -1.228 0.000 0.983 100 V HN 0.784 nan 8.190 nan 0.000 0.460 101 Q N 3.908 123.568 119.800 -0.233 0.000 2.454 101 Q HA 0.337 4.677 4.340 -0.001 0.000 0.255 101 Q C -1.440 174.566 176.000 0.011 0.000 1.034 101 Q CA -0.469 55.284 55.803 -0.084 0.000 0.736 101 Q CB 2.255 30.964 28.738 -0.048 0.000 1.210 101 Q HN 0.806 nan 8.270 nan 0.000 0.500 102 Y N 2.884 123.164 120.300 -0.032 0.000 2.308 102 Y HA 0.530 5.080 4.550 -0.001 0.000 0.329 102 Y C -1.423 174.517 175.900 0.067 0.000 1.111 102 Y CA -0.799 57.348 58.100 0.077 0.000 1.179 102 Y CB 0.825 39.447 38.460 0.271 0.000 1.201 102 Y HN 0.538 nan 8.280 nan 0.000 0.483 103 L N 6.418 127.350 121.223 -0.485 0.000 2.464 103 L HA 0.460 4.799 4.340 -0.001 0.000 0.266 103 L C -1.643 174.924 176.870 -0.504 0.000 0.965 103 L CA -0.340 54.277 54.840 -0.372 0.000 0.833 103 L CB 2.022 43.890 42.059 -0.319 0.000 1.296 103 L HN 0.820 nan 8.230 nan 0.000 0.405 104 E N 3.562 123.657 120.200 -0.174 0.000 2.367 104 E HA 0.617 4.966 4.350 -0.001 0.000 0.273 104 E C -1.308 175.505 176.600 0.355 0.000 0.903 104 E CA -1.101 55.326 56.400 0.044 0.000 0.764 104 E CB 2.056 31.842 29.700 0.145 0.000 1.252 104 E HN 0.519 nan 8.360 nan 0.000 0.446 105 R N 2.368 123.074 120.500 0.342 0.000 2.387 105 R HA 0.476 4.815 4.340 -0.001 0.000 0.314 105 R C -1.360 175.085 176.300 0.241 0.000 0.958 105 R CA -0.611 55.676 56.100 0.312 0.000 0.846 105 R CB 0.687 31.095 30.300 0.180 0.000 1.147 105 R HN 0.615 nan 8.270 nan 0.000 0.447 106 F N 0.803 120.818 119.950 0.108 0.000 2.611 106 F HA 0.728 5.254 4.527 -0.001 0.000 0.324 106 F C -1.180 174.621 175.800 0.002 0.000 1.061 106 F CA -0.970 57.073 58.000 0.073 0.000 0.954 106 F CB 1.862 40.940 39.000 0.130 0.000 1.301 106 F HN 0.395 nan 8.300 nan 0.000 0.482 107 S N 1.228 116.962 115.700 0.056 0.000 2.538 107 S HA 0.965 5.435 4.470 -0.001 0.000 0.288 107 S C -1.026 173.624 174.600 0.083 0.000 1.108 107 S CA -0.303 57.867 58.200 -0.051 0.000 0.971 107 S CB 1.325 64.516 63.200 -0.014 0.000 1.041 107 S HN 1.667 nan 8.310 nan 0.000 0.483 108 A N 1.908 124.700 122.820 -0.046 0.000 2.606 108 A HA 0.808 5.127 4.320 -0.001 0.000 0.293 108 A C -0.966 176.455 177.584 -0.272 0.000 1.082 108 A CA -0.941 51.022 52.037 -0.124 0.000 0.685 108 A CB 1.503 20.387 19.000 -0.193 0.000 1.284 108 A HN 0.868 nan 8.150 nan 0.000 0.408 109 R N 1.406 121.753 120.500 -0.256 0.000 2.215 109 R HA 0.547 4.887 4.340 -0.001 0.000 0.337 109 R C -1.249 174.829 176.300 -0.370 0.000 1.010 109 R CA -0.237 55.671 56.100 -0.321 0.000 0.871 109 R CB 0.668 30.848 30.300 -0.201 0.000 1.134 109 R HN 0.540 nan 8.270 nan 0.000 0.477 110 V N 5.439 124.974 119.914 -0.632 0.000 2.498 110 V HA 0.192 4.312 4.120 -0.001 0.000 0.279 110 V C 0.128 176.004 176.094 -0.363 0.000 1.048 110 V CA -0.780 61.148 62.300 -0.620 0.000 0.967 110 V CB 1.471 32.617 31.823 -1.130 0.000 0.988 110 V HN 0.565 nan 8.190 nan 0.000 0.473 111 L N 4.513 125.660 121.223 -0.126 0.000 2.259 111 L HA 0.493 4.832 4.340 -0.001 0.000 0.288 111 L C 0.134 177.063 176.870 0.098 0.000 1.051 111 L CA 0.755 55.595 54.840 0.000 0.000 0.824 111 L CB 0.790 42.863 42.059 0.023 0.000 1.206 111 L HN 0.793 nan 8.230 nan 0.000 0.429 112 S N 7.105 122.899 115.700 0.157 0.000 2.733 112 S HA 0.611 5.080 4.470 -0.001 0.000 0.294 112 S C -2.572 172.133 174.600 0.176 0.000 1.149 112 S CA -0.937 57.398 58.200 0.224 0.000 1.034 112 S CB 1.654 65.060 63.200 0.343 0.000 1.015 112 S HN 0.392 nan 8.310 nan 0.000 0.486 113 P HA 0.273 nan 4.420 nan 0.000 0.269 113 P C -1.022 176.337 177.300 0.099 0.000 1.209 113 P CA -0.341 62.846 63.100 0.144 0.000 0.776 113 P CB 0.552 32.333 31.700 0.135 0.000 0.876 114 L N 1.410 122.675 121.223 0.069 0.000 2.342 114 L HA 0.438 4.777 4.340 -0.001 0.000 0.271 114 L C 0.376 177.157 176.870 -0.149 0.000 1.008 114 L CA -0.796 53.954 54.840 -0.150 0.000 0.818 114 L CB 1.585 43.380 42.059 -0.440 0.000 1.296 114 L HN 0.244 nan 8.230 nan 0.000 0.427 115 D N 1.108 121.394 120.400 -0.189 0.000 2.428 115 D HA 0.226 4.865 4.640 -0.001 0.000 0.221 115 D C 0.254 176.506 176.300 -0.079 0.000 1.123 115 D CA -0.203 53.751 54.000 -0.078 0.000 0.869 115 D CB 0.642 41.383 40.800 -0.097 0.000 1.032 115 D HN 0.254 nan 8.370 nan 0.000 0.506 116 F N 2.045 122.214 119.950 0.365 0.000 2.802 116 F HA 0.165 4.692 4.527 -0.001 0.000 0.300 116 F C 2.265 178.297 175.800 0.386 0.000 1.168 116 F CA -0.036 58.179 58.000 0.360 0.000 1.433 116 F CB 0.031 39.172 39.000 0.235 0.000 1.115 116 F HN 0.261 nan 8.300 nan 0.000 0.582 117 R N 0.435 121.173 120.500 0.398 0.000 2.113 117 R HA -0.172 4.168 4.340 -0.001 0.000 0.244 117 R C 1.590 178.079 176.300 0.316 0.000 1.142 117 R CA 1.623 57.923 56.100 0.334 0.000 0.953 117 R CB -0.226 30.098 30.300 0.040 0.000 0.860 117 R HN 0.232 nan 8.270 nan 0.000 0.438 118 R N -0.748 119.854 120.500 0.170 0.000 2.388 118 R HA 0.053 4.393 4.340 -0.001 0.000 0.247 118 R C -0.405 176.074 176.300 0.298 0.000 0.931 118 R CA -0.353 55.793 56.100 0.076 0.000 1.082 118 R CB 0.196 30.425 30.300 -0.118 0.000 1.135 118 R HN 0.170 nan 8.270 nan 0.000 0.525 119 Y N 3.453 123.865 120.300 0.186 0.000 2.712 119 Y HA -0.009 4.540 4.550 -0.001 0.000 0.333 119 Y C -1.634 174.266 175.900 -0.000 0.000 1.225 119 Y CA -1.552 56.596 58.100 0.079 0.000 1.499 119 Y CB 0.818 39.400 38.460 0.202 0.000 1.288 119 Y HN -0.016 nan 8.280 nan 0.000 0.575 120 P HA 0.074 nan 4.420 nan 0.000 0.254 120 P C -0.508 176.175 177.300 -1.028 0.000 1.494 120 P CA 0.461 62.633 63.100 -1.547 0.000 0.961 120 P CB -0.359 29.883 31.700 -2.430 0.000 1.493 121 F N 0.730 120.599 119.950 -0.135 0.000 2.668 121 F HA 0.149 4.676 4.527 -0.001 0.000 0.297 121 F C 1.117 176.963 175.800 0.076 0.000 1.124 121 F CA -0.942 57.025 58.000 -0.054 0.000 1.353 121 F CB -0.238 38.704 39.000 -0.097 0.000 0.992 121 F HN -0.051 nan 8.300 nan 0.000 0.524 122 D N -0.610 119.862 120.400 0.121 0.000 2.348 122 D HA 0.328 4.967 4.640 -0.001 0.000 0.249 122 D C -0.241 176.164 176.300 0.175 0.000 1.110 122 D CA -0.186 53.905 54.000 0.152 0.000 0.967 122 D CB 1.856 42.748 40.800 0.154 0.000 1.139 122 D HN -0.085 nan 8.370 nan 0.000 0.466 123 S N -0.163 115.645 115.700 0.181 0.000 2.599 123 S HA 0.434 4.903 4.470 -0.001 0.000 0.294 123 S C -0.706 173.985 174.600 0.152 0.000 1.094 123 S CA -0.798 57.528 58.200 0.209 0.000 0.931 123 S CB 2.022 65.306 63.200 0.141 0.000 1.093 123 S HN 0.407 nan 8.310 nan 0.000 0.488 124 Q N 0.726 120.593 119.800 0.113 0.000 2.495 124 Q HA 0.520 4.860 4.340 -0.001 0.000 0.287 124 Q C -1.298 174.653 176.000 -0.081 0.000 1.078 124 Q CA -0.656 55.135 55.803 -0.020 0.000 0.793 124 Q CB 2.003 30.661 28.738 -0.133 0.000 1.459 124 Q HN 0.601 nan 8.270 nan 0.000 0.422 125 T N 1.668 116.164 114.554 -0.098 0.000 2.977 125 T HA 0.477 4.826 4.350 -0.001 0.000 0.346 125 T C 0.194 174.731 174.700 -0.272 0.000 1.140 125 T CA -0.416 61.576 62.100 -0.180 0.000 1.040 125 T CB 0.040 68.830 68.868 -0.129 0.000 1.046 125 T HN 0.227 nan 8.240 nan 0.000 0.494 126 L N 3.893 124.924 121.223 -0.320 0.000 2.417 126 L HA 0.436 4.775 4.340 -0.001 0.000 0.268 126 L C 0.651 177.347 176.870 -0.290 0.000 1.158 126 L CA -0.645 54.047 54.840 -0.247 0.000 0.819 126 L CB 0.387 42.125 42.059 -0.535 0.000 1.112 126 L HN 0.511 nan 8.230 nan 0.000 0.458 127 H N 3.433 122.539 119.070 0.060 0.000 2.569 127 H HA 0.569 5.124 4.556 -0.001 0.000 0.357 127 H C -0.741 174.588 175.328 0.001 0.000 1.153 127 H CA -0.593 55.397 56.048 -0.097 0.000 1.193 127 H CB 2.750 32.272 29.762 -0.401 0.000 1.602 127 H HN 0.410 nan 8.280 nan 0.000 0.523 128 I N 3.264 123.884 120.570 0.084 0.000 2.476 128 I HA 0.112 4.281 4.170 -0.001 0.000 0.281 128 I C -1.137 175.101 176.117 0.202 0.000 1.040 128 I CA -0.573 60.860 61.300 0.221 0.000 1.094 128 I CB 0.947 39.160 38.000 0.356 0.000 1.219 128 I HN 0.368 nan 8.210 nan 0.000 0.450 129 Y N 6.183 126.714 120.300 0.385 0.000 2.367 129 Y HA 0.414 4.964 4.550 -0.001 0.000 0.342 129 Y C 0.154 176.196 175.900 0.238 0.000 0.979 129 Y CA -0.468 57.812 58.100 0.300 0.000 1.161 129 Y CB 0.964 39.543 38.460 0.198 0.000 1.155 129 Y HN 0.353 nan 8.280 nan 0.000 0.503 130 L N 5.326 126.735 121.223 0.310 0.000 2.326 130 L HA 0.506 4.845 4.340 -0.001 0.000 0.278 130 L C -0.424 176.467 176.870 0.034 0.000 1.092 130 L CA -0.501 54.343 54.840 0.006 0.000 0.810 130 L CB 1.407 43.485 42.059 0.032 0.000 1.153 130 L HN 0.671 nan 8.230 nan 0.000 0.439 131 I N 2.799 123.318 120.570 -0.086 0.000 2.865 131 I HA 0.532 4.702 4.170 -0.001 0.000 0.302 131 I C -1.443 174.603 176.117 -0.117 0.000 1.140 131 I CA -0.585 60.687 61.300 -0.048 0.000 1.021 131 I CB 2.777 40.784 38.000 0.011 0.000 1.233 131 I HN 0.264 nan 8.210 nan 0.000 0.427 132 V N 6.494 126.343 119.914 -0.108 0.000 2.808 132 V HA 0.567 4.687 4.120 -0.001 0.000 0.308 132 V C -1.052 174.963 176.094 -0.131 0.000 1.099 132 V CA -0.518 61.705 62.300 -0.128 0.000 0.920 132 V CB 2.143 33.891 31.823 -0.126 0.000 1.014 132 V HN 0.803 nan 8.190 nan 0.000 0.425 133 R N 4.282 124.710 120.500 -0.121 0.000 2.393 133 R HA 0.627 4.967 4.340 -0.001 0.000 0.310 133 R C -0.251 175.996 176.300 -0.089 0.000 0.968 133 R CA -0.286 55.742 56.100 -0.120 0.000 0.867 133 R CB 1.527 31.767 30.300 -0.101 0.000 1.124 133 R HN 0.759 nan 8.270 nan 0.000 0.450 134 S N 2.726 118.369 115.700 -0.094 0.000 2.572 134 S HA 0.117 4.586 4.470 -0.001 0.000 0.279 134 S C 0.411 174.982 174.600 -0.048 0.000 1.341 134 S CA -0.648 57.512 58.200 -0.067 0.000 1.043 134 S CB 0.972 64.126 63.200 -0.078 0.000 0.887 134 S HN 0.492 nan 8.310 nan 0.000 0.516 135 V N 0.337 120.233 119.914 -0.031 0.000 3.262 135 V HA 0.368 4.487 4.120 -0.001 0.000 0.313 135 V C 1.312 177.383 176.094 -0.038 0.000 1.070 135 V CA -0.582 61.705 62.300 -0.022 0.000 1.049 135 V CB 0.639 32.464 31.823 0.004 0.000 1.157 135 V HN 0.867 nan 8.190 nan 0.000 0.454 136 D N 0.544 120.924 120.400 -0.034 0.000 2.117 136 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 136 D C 1.990 178.261 176.300 -0.048 0.000 0.982 136 D CA 2.177 56.154 54.000 -0.038 0.000 0.828 136 D CB 0.095 40.877 40.800 -0.030 0.000 0.967 136 D HN 0.929 nan 8.370 nan 0.000 0.464 137 T N -0.954 113.564 114.554 -0.061 0.000 2.867 137 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 137 T C 1.368 176.016 174.700 -0.086 0.000 1.057 137 T CA 0.559 62.613 62.100 -0.077 0.000 1.136 137 T CB 0.095 68.905 68.868 -0.096 0.000 0.874 137 T HN 0.313 nan 8.240 nan 0.000 0.466 138 R N -0.331 120.114 120.500 -0.092 0.000 2.716 138 R HA 0.462 4.802 4.340 -0.001 0.000 0.271 138 R C -2.134 174.122 176.300 -0.074 0.000 1.028 138 R CA -0.997 55.050 56.100 -0.089 0.000 0.883 138 R CB 0.675 30.909 30.300 -0.111 0.000 1.250 138 R HN -0.174 nan 8.270 nan 0.000 0.465 139 N N 1.235 119.897 118.700 -0.063 0.000 2.444 139 N HA 0.364 5.104 4.740 -0.001 0.000 0.271 139 N C -0.682 174.798 175.510 -0.049 0.000 1.069 139 N CA -0.259 52.757 53.050 -0.056 0.000 0.965 139 N CB 0.907 39.364 38.487 -0.050 0.000 1.092 139 N HN 0.418 nan 8.380 nan 0.000 0.476 140 I N 1.333 121.875 120.570 -0.047 0.000 2.377 140 I HA 0.364 4.533 4.170 -0.001 0.000 0.293 140 I C -0.163 175.932 176.117 -0.036 0.000 0.987 140 I CA -0.895 60.387 61.300 -0.031 0.000 1.185 140 I CB 1.564 39.557 38.000 -0.011 0.000 1.341 140 I HN -0.047 nan 8.210 nan 0.000 0.455 141 V N 7.049 126.955 119.914 -0.014 0.000 2.604 141 V HA 0.475 4.594 4.120 -0.001 0.000 0.305 141 V C -0.074 176.028 176.094 0.014 0.000 1.043 141 V CA -0.601 61.695 62.300 -0.006 0.000 0.888 141 V CB 2.442 34.265 31.823 0.000 0.000 0.995 141 V HN 0.489 nan 8.190 nan 0.000 0.429 142 L N 4.111 125.345 121.223 0.018 0.000 2.360 142 L HA 0.898 5.237 4.340 -0.001 0.000 0.271 142 L C 0.132 177.034 176.870 0.054 0.000 1.057 142 L CA -0.316 54.548 54.840 0.040 0.000 0.803 142 L CB 1.692 43.777 42.059 0.044 0.000 1.207 142 L HN 0.752 nan 8.230 nan 0.000 0.445 143 A N 2.024 124.888 122.820 0.073 0.000 2.572 143 A HA 0.720 5.039 4.320 -0.001 0.000 0.295 143 A C -1.238 176.398 177.584 0.086 0.000 1.072 143 A CA -0.476 51.601 52.037 0.067 0.000 0.691 143 A CB 1.865 20.905 19.000 0.067 0.000 1.291 143 A HN 0.318 nan 8.150 nan 0.000 0.404 144 V N 2.119 122.066 119.914 0.055 0.000 2.383 144 V HA 0.314 4.433 4.120 -0.001 0.000 0.275 144 V C -0.479 175.661 176.094 0.075 0.000 1.036 144 V CA -0.275 62.061 62.300 0.060 0.000 0.889 144 V CB 1.391 33.186 31.823 -0.047 0.000 0.985 144 V HN 0.854 nan 8.190 nan 0.000 0.459 145 D N 4.643 125.114 120.400 0.118 0.000 2.479 145 D HA 0.251 4.891 4.640 -0.001 0.000 0.218 145 D C 1.047 177.413 176.300 0.111 0.000 1.131 145 D CA -0.237 53.826 54.000 0.104 0.000 0.916 145 D CB 0.981 41.851 40.800 0.117 0.000 1.022 145 D HN 0.438 nan 8.370 nan 0.000 0.515 146 L N 2.408 123.677 121.223 0.077 0.000 2.263 146 L HA -0.164 4.175 4.340 -0.001 0.000 0.216 146 L C 2.000 178.931 176.870 0.102 0.000 1.111 146 L CA 0.922 55.807 54.840 0.075 0.000 0.773 146 L CB -0.200 41.883 42.059 0.040 0.000 0.906 146 L HN 0.367 nan 8.230 nan 0.000 0.439 147 E N 0.452 120.709 120.200 0.095 0.000 2.338 147 E HA -0.149 4.201 4.350 -0.001 0.000 0.197 147 E C 1.368 178.042 176.600 0.124 0.000 1.007 147 E CA 0.974 57.431 56.400 0.094 0.000 0.849 147 E CB 0.199 29.940 29.700 0.069 0.000 0.774 147 E HN 0.324 nan 8.360 nan 0.000 0.506 148 K N -0.644 119.851 120.400 0.159 0.000 2.478 148 K HA 0.217 4.536 4.320 -0.001 0.000 0.205 148 K C -1.064 175.728 176.600 0.321 0.000 1.033 148 K CA -0.167 56.243 56.287 0.204 0.000 1.091 148 K CB 1.722 34.322 32.500 0.167 0.000 0.844 148 K HN -0.124 nan 8.250 nan 0.000 0.507 149 V N 0.768 120.876 119.914 0.324 0.000 2.417 149 V HA 0.714 4.833 4.120 -0.001 0.000 0.291 149 V C 0.404 176.747 176.094 0.415 0.000 1.024 149 V CA -0.674 61.865 62.300 0.398 0.000 0.861 149 V CB 1.370 33.356 31.823 0.272 0.000 0.985 149 V HN 0.429 nan 8.190 nan 0.000 0.436 150 G N 4.248 113.368 108.800 0.533 0.000 2.427 150 G HA2 0.668 4.628 3.960 -0.001 0.000 0.306 150 G HA3 0.668 4.628 3.960 -0.001 0.000 0.306 150 G C -1.592 173.294 174.900 -0.023 0.000 1.280 150 G CA -0.511 44.821 45.100 0.387 0.000 0.837 150 G HN 0.805 nan 8.290 nan 0.000 0.482 151 K N -0.658 119.499 120.400 -0.405 0.000 2.562 151 K HA 0.490 4.809 4.320 -0.001 0.000 0.267 151 K C -1.209 175.085 176.600 -0.509 0.000 0.938 151 K CA -0.817 55.071 56.287 -0.665 0.000 0.840 151 K CB 1.937 34.253 32.500 -0.307 0.000 1.390 151 K HN 0.789 nan 8.250 nan 0.000 0.428 152 N N 0.870 119.318 118.700 -0.419 0.000 2.513 152 N HA 0.042 4.782 4.740 -0.001 0.000 0.274 152 N C 0.092 175.596 175.510 -0.009 0.000 1.189 152 N CA 0.029 53.059 53.050 -0.033 0.000 0.975 152 N CB 0.859 39.413 38.487 0.111 0.000 1.157 152 N HN 0.527 nan 8.380 nan 0.000 0.465 153 D N 0.310 120.739 120.400 0.048 0.000 2.149 153 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 153 D C 0.393 176.715 176.300 0.037 0.000 0.990 153 D CA 1.350 55.374 54.000 0.041 0.000 0.839 153 D CB -0.248 40.581 40.800 0.048 0.000 0.948 153 D HN 0.677 nan 8.370 nan 0.000 0.460 154 D N 0.592 121.016 120.400 0.040 0.000 2.371 154 D HA -0.042 4.598 4.640 -0.001 0.000 0.221 154 D C 0.542 176.920 176.300 0.130 0.000 0.986 154 D CA 0.038 54.073 54.000 0.058 0.000 0.899 154 D CB -0.051 40.774 40.800 0.042 0.000 0.902 154 D HN 0.066 nan 8.370 nan 0.000 0.530 155 V N 2.850 122.805 119.914 0.069 0.000 2.420 155 V HA -0.003 4.116 4.120 -0.001 0.000 0.274 155 V C 0.016 176.187 176.094 0.128 0.000 1.003 155 V CA 0.052 62.381 62.300 0.047 0.000 1.092 155 V CB -1.362 30.408 31.823 -0.088 0.000 1.002 155 V HN 0.037 nan 8.190 nan 0.000 0.473 156 F N 5.271 125.207 119.950 -0.025 0.000 2.532 156 F HA 0.847 5.373 4.527 -0.001 0.000 0.321 156 F C -1.107 174.710 175.800 0.028 0.000 1.089 156 F CA -2.023 55.980 58.000 0.004 0.000 0.926 156 F CB 1.681 40.684 39.000 0.006 0.000 1.168 156 F HN 0.269 nan 8.300 nan 0.000 0.459 157 L N 3.918 125.089 121.223 -0.087 0.000 2.377 157 L HA 0.455 4.794 4.340 -0.001 0.000 0.270 157 L C -0.301 176.629 176.870 0.100 0.000 0.991 157 L CA -0.032 54.718 54.840 -0.152 0.000 0.851 157 L CB 1.242 43.230 42.059 -0.117 0.000 1.218 157 L HN 0.869 nan 8.230 nan 0.000 0.420 158 T N 4.257 118.850 114.554 0.065 0.000 2.777 158 T HA 0.276 4.625 4.350 -0.001 0.000 0.273 158 T C 1.225 176.094 174.700 0.281 0.000 1.016 158 T CA 1.463 63.703 62.100 0.234 0.000 1.156 158 T CB -0.116 68.877 68.868 0.208 0.000 1.019 158 T HN 1.208 nan 8.240 nan 0.000 0.503 159 G N 2.391 111.300 108.800 0.182 0.000 2.153 159 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.252 159 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.252 159 G C -0.236 174.563 174.900 -0.168 0.000 0.994 159 G CA 0.013 45.127 45.100 0.023 0.000 0.698 159 G HN 0.707 nan 8.290 nan 0.000 0.521 160 W N -0.586 120.747 121.300 0.054 0.000 3.033 160 W HA 0.615 5.274 4.660 -0.001 0.000 0.336 160 W C -0.733 175.800 176.519 0.023 0.000 1.173 160 W CA -0.875 56.489 57.345 0.031 0.000 1.185 160 W CB 1.392 30.851 29.460 -0.002 0.000 1.425 160 W HN -0.071 nan 8.180 nan 0.000 0.536 161 D N 1.908 122.480 120.400 0.287 0.000 2.278 161 D HA 0.407 5.047 4.640 -0.001 0.000 0.245 161 D C -0.643 175.747 176.300 0.150 0.000 1.052 161 D CA -0.405 53.697 54.000 0.169 0.000 0.834 161 D CB 1.905 42.772 40.800 0.113 0.000 1.194 161 D HN 0.167 nan 8.370 nan 0.000 0.481 162 I N 2.724 123.350 120.570 0.092 0.000 2.308 162 I HA 0.029 4.199 4.170 -0.001 0.000 0.293 162 I C 1.428 177.574 176.117 0.049 0.000 1.078 162 I CA -0.149 61.178 61.300 0.044 0.000 1.292 162 I CB 1.031 39.033 38.000 0.003 0.000 1.423 162 I HN 0.239 nan 8.210 nan 0.000 0.493 163 E N 3.240 123.469 120.200 0.048 0.000 2.021 163 E HA -0.017 4.332 4.350 -0.001 0.000 0.189 163 E C 0.244 176.871 176.600 0.046 0.000 0.980 163 E CA 0.906 57.335 56.400 0.048 0.000 0.803 163 E CB 0.288 30.017 29.700 0.047 0.000 0.766 163 E HN 0.701 nan 8.360 nan 0.000 0.449 164 S N -1.307 114.422 115.700 0.047 0.000 2.537 164 S HA 0.494 4.963 4.470 -0.001 0.000 0.271 164 S C -1.498 173.177 174.600 0.126 0.000 1.148 164 S CA -0.966 57.274 58.200 0.067 0.000 0.868 164 S CB 0.885 64.104 63.200 0.031 0.000 1.115 164 S HN 0.060 nan 8.310 nan 0.000 0.461 165 F N 3.028 122.968 119.950 -0.018 0.000 2.430 165 F HA 0.664 5.191 4.527 -0.001 0.000 0.362 165 F C -0.084 175.739 175.800 0.038 0.000 1.103 165 F CA 0.083 58.083 58.000 0.000 0.000 1.045 165 F CB 1.334 40.333 39.000 -0.002 0.000 1.276 165 F HN 0.991 nan 8.300 nan 0.000 0.444 166 T N 2.133 116.435 114.554 -0.421 0.000 2.916 166 T HA 0.932 5.282 4.350 -0.001 0.000 0.292 166 T C -0.912 173.484 174.700 -0.506 0.000 1.064 166 T CA -0.923 60.959 62.100 -0.364 0.000 1.011 166 T CB 1.789 70.550 68.868 -0.178 0.000 1.152 166 T HN 0.797 nan 8.240 nan 0.000 0.510 167 A N 1.024 123.573 122.820 -0.451 0.000 2.371 167 A HA 0.688 5.007 4.320 -0.001 0.000 0.311 167 A C -0.371 177.003 177.584 -0.350 0.000 1.068 167 A CA -0.865 50.803 52.037 -0.615 0.000 0.744 167 A CB 1.499 19.881 19.000 -1.030 0.000 1.239 167 A HN 0.896 nan 8.150 nan 0.000 0.435 168 V N 4.635 124.388 119.914 -0.268 0.000 2.381 168 V HA 0.053 4.172 4.120 -0.001 0.000 0.257 168 V C 1.883 177.904 176.094 -0.121 0.000 1.057 168 V CA 0.549 62.771 62.300 -0.131 0.000 1.013 168 V CB 0.085 31.881 31.823 -0.046 0.000 1.069 168 V HN 1.066 nan 8.190 nan 0.000 0.484 169 V N 2.493 122.348 119.914 -0.100 0.000 2.363 169 V HA -0.194 3.926 4.120 -0.001 0.000 0.254 169 V C 1.277 177.354 176.094 -0.029 0.000 1.074 169 V CA 1.608 63.869 62.300 -0.065 0.000 1.069 169 V CB -0.486 31.312 31.823 -0.042 0.000 0.659 169 V HN 0.665 nan 8.190 nan 0.000 0.455 170 K N 3.129 123.521 120.400 -0.014 0.000 2.284 170 K HA 0.388 4.707 4.320 -0.001 0.000 0.287 170 K C -2.288 174.328 176.600 0.026 0.000 1.081 170 K CA -2.351 53.941 56.287 0.008 0.000 0.910 170 K CB 0.701 33.207 32.500 0.011 0.000 1.088 170 K HN 0.440 nan 8.250 nan 0.000 0.478 171 P HA 0.102 nan 4.420 nan 0.000 0.274 171 P C -1.144 176.208 177.300 0.087 0.000 1.231 171 P CA -0.554 62.587 63.100 0.067 0.000 0.790 171 P CB 1.191 32.927 31.700 0.060 0.000 0.951 172 A N 2.982 125.883 122.820 0.134 0.000 2.343 172 A HA 0.290 4.609 4.320 -0.001 0.000 0.305 172 A C -0.057 177.702 177.584 0.292 0.000 1.308 172 A CA -0.438 51.707 52.037 0.180 0.000 0.949 172 A CB -0.813 18.279 19.000 0.153 0.000 1.148 172 A HN 0.445 nan 8.150 nan 0.000 0.545 173 N N 2.295 121.119 118.700 0.207 0.000 2.419 173 N HA 0.742 5.482 4.740 -0.001 0.000 0.277 173 N C -0.785 174.851 175.510 0.210 0.000 1.006 173 N CA -0.045 53.074 53.050 0.114 0.000 0.923 173 N CB 1.221 39.722 38.487 0.023 0.000 1.140 173 N HN 0.608 nan 8.380 nan 0.000 0.488 174 F N -1.242 118.696 119.950 -0.019 0.000 2.713 174 F HA 0.790 5.317 4.527 -0.001 0.000 0.311 174 F C -0.970 174.817 175.800 -0.022 0.000 1.141 174 F CA -1.608 56.379 58.000 -0.022 0.000 0.939 174 F CB 0.750 39.732 39.000 -0.029 0.000 1.325 174 F HN 0.343 nan 8.300 nan 0.000 0.453 175 A N 2.134 125.023 122.820 0.114 0.000 2.331 175 A HA 0.737 5.056 4.320 -0.001 0.000 0.283 175 A C -1.486 176.164 177.584 0.109 0.000 1.142 175 A CA -0.518 51.533 52.037 0.023 0.000 0.812 175 A CB 1.085 20.107 19.000 0.037 0.000 1.074 175 A HN 1.085 nan 8.150 nan 0.000 0.497 176 L N 1.482 122.711 121.223 0.010 0.000 2.482 176 L HA 0.419 4.759 4.340 -0.001 0.000 0.269 176 L C -0.045 176.830 176.870 0.008 0.000 0.967 176 L CA 0.113 54.990 54.840 0.060 0.000 0.851 176 L CB 0.717 42.828 42.059 0.086 0.000 1.242 176 L HN 0.964 nan 8.230 nan 0.000 0.404 177 E N 4.001 124.212 120.200 0.019 0.000 2.230 177 E HA -0.265 4.085 4.350 -0.001 0.000 0.206 177 E C -0.261 176.334 176.600 -0.009 0.000 1.309 177 E CA 0.985 57.387 56.400 0.004 0.000 0.697 177 E CB -0.687 29.014 29.700 0.001 0.000 1.146 177 E HN 0.898 nan 8.360 nan 0.000 0.363 178 D N -1.152 119.244 120.400 -0.008 0.000 3.039 178 D HA -0.225 4.414 4.640 -0.001 0.000 0.222 178 D C -0.056 176.226 176.300 -0.029 0.000 1.179 178 D CA 1.279 55.270 54.000 -0.015 0.000 0.880 178 D CB -0.034 40.758 40.800 -0.012 0.000 1.115 178 D HN 0.304 nan 8.370 nan 0.000 0.416 179 R N -0.412 120.062 120.500 -0.044 0.000 2.808 179 R HA 0.535 4.875 4.340 -0.001 0.000 0.272 179 R C -0.446 175.789 176.300 -0.108 0.000 0.995 179 R CA -0.875 55.185 56.100 -0.067 0.000 0.917 179 R CB 1.475 31.735 30.300 -0.068 0.000 1.217 179 R HN -0.019 nan 8.270 nan 0.000 0.471 180 L N 1.061 122.210 121.223 -0.124 0.000 2.350 180 L HA 0.317 4.657 4.340 -0.001 0.000 0.275 180 L C -0.325 176.384 176.870 -0.268 0.000 1.099 180 L CA 0.296 55.027 54.840 -0.182 0.000 0.808 180 L CB 0.905 42.887 42.059 -0.128 0.000 1.149 180 L HN 0.547 nan 8.230 nan 0.000 0.442 181 E N 1.440 121.355 120.200 -0.474 0.000 2.272 181 E HA 0.425 4.774 4.350 -0.001 0.000 0.269 181 E C -1.582 174.686 176.600 -0.554 0.000 0.877 181 E CA -0.364 55.688 56.400 -0.581 0.000 0.755 181 E CB 1.865 31.051 29.700 -0.856 0.000 1.192 181 E HN 0.434 nan 8.360 nan 0.000 0.422 182 S N 3.539 119.079 115.700 -0.267 0.000 2.474 182 S HA 0.406 4.876 4.470 -0.001 0.000 0.321 182 S C -1.184 173.413 174.600 -0.005 0.000 1.080 182 S CA -0.713 57.425 58.200 -0.104 0.000 1.106 182 S CB 0.307 63.471 63.200 -0.061 0.000 0.984 182 S HN 0.428 nan 8.310 nan 0.000 0.464 183 K N 5.566 126.038 120.400 0.120 0.000 2.345 183 K HA 0.577 4.896 4.320 -0.001 0.000 0.255 183 K C -1.405 175.313 176.600 0.198 0.000 0.934 183 K CA -0.706 55.697 56.287 0.194 0.000 0.801 183 K CB 0.928 33.617 32.500 0.315 0.000 1.137 183 K HN 0.579 nan 8.250 nan 0.000 0.424 184 L N 2.488 123.845 121.223 0.222 0.000 2.331 184 L HA 0.347 4.686 4.340 -0.001 0.000 0.275 184 L C -0.688 176.373 176.870 0.318 0.000 1.022 184 L CA -0.883 54.082 54.840 0.208 0.000 0.812 184 L CB 1.773 43.944 42.059 0.187 0.000 1.257 184 L HN 0.732 nan 8.230 nan 0.000 0.435 185 D N 1.646 122.154 120.400 0.180 0.000 2.441 185 D HA 0.220 4.860 4.640 -0.001 0.000 0.231 185 D C -1.218 175.043 176.300 -0.066 0.000 1.073 185 D CA -0.206 53.876 54.000 0.137 0.000 0.850 185 D CB 0.482 41.429 40.800 0.245 0.000 1.062 185 D HN 0.128 nan 8.370 nan 0.000 0.524 186 Y N 2.006 122.279 120.300 -0.044 0.000 2.313 186 Y HA 0.296 4.846 4.550 -0.001 0.000 0.332 186 Y C 0.567 176.391 175.900 -0.128 0.000 1.071 186 Y CA -0.318 57.720 58.100 -0.102 0.000 1.169 186 Y CB 1.244 39.749 38.460 0.075 0.000 1.192 186 Y HN 0.149 nan 8.280 nan 0.000 0.487 187 Q N 4.106 123.815 119.800 -0.152 0.000 2.325 187 Q HA 0.405 4.744 4.340 -0.001 0.000 0.270 187 Q C -1.565 174.415 176.000 -0.033 0.000 1.020 187 Q CA -1.107 54.578 55.803 -0.196 0.000 0.785 187 Q CB 2.583 31.160 28.738 -0.267 0.000 1.259 187 Q HN 0.479 nan 8.270 nan 0.000 0.452 188 L N 2.977 124.208 121.223 0.013 0.000 2.264 188 L HA 0.385 4.724 4.340 -0.001 0.000 0.287 188 L C -0.767 176.027 176.870 -0.127 0.000 1.039 188 L CA -0.090 54.779 54.840 0.049 0.000 0.829 188 L CB 0.828 42.844 42.059 -0.071 0.000 1.211 188 L HN 0.486 nan 8.230 nan 0.000 0.427 189 R N 5.896 126.358 120.500 -0.065 0.000 2.254 189 R HA 0.702 5.042 4.340 -0.001 0.000 0.318 189 R C -0.636 175.640 176.300 -0.039 0.000 1.031 189 R CA -0.278 55.784 56.100 -0.063 0.000 0.905 189 R CB 0.818 31.102 30.300 -0.026 0.000 1.050 189 R HN 0.781 nan 8.270 nan 0.000 0.456 190 I N -1.014 119.537 120.570 -0.031 0.000 3.074 190 I HA 0.662 4.831 4.170 -0.001 0.000 0.310 190 I C -0.862 175.394 176.117 0.231 0.000 1.153 190 I CA -0.914 60.425 61.300 0.064 0.000 0.993 190 I CB 2.647 40.593 38.000 -0.089 0.000 1.237 190 I HN 0.532 nan 8.210 nan 0.000 0.443 191 S N 2.108 118.027 115.700 0.366 0.000 2.571 191 S HA 0.530 4.999 4.470 -0.001 0.000 0.284 191 S C -0.694 174.075 174.600 0.282 0.000 1.128 191 S CA -0.931 57.471 58.200 0.338 0.000 0.970 191 S CB 1.891 65.212 63.200 0.201 0.000 1.039 191 S HN 0.931 nan 8.310 nan 0.000 0.485 192 R N 1.564 122.026 120.500 -0.063 0.000 2.537 192 R HA 0.122 4.461 4.340 -0.001 0.000 0.280 192 R C -0.347 175.794 176.300 -0.264 0.000 1.058 192 R CA -0.016 55.678 56.100 -0.678 0.000 1.057 192 R CB 0.330 30.073 30.300 -0.928 0.000 0.973 192 R HN 0.758 nan 8.270 nan 0.000 0.438 193 Q N 4.722 124.343 119.800 -0.299 0.000 2.452 193 Q HA 0.012 4.351 4.340 -0.001 0.000 0.230 193 Q C -0.127 175.786 176.000 -0.146 0.000 1.180 193 Q CA -0.188 55.493 55.803 -0.202 0.000 0.914 193 Q CB 0.307 28.963 28.738 -0.137 0.000 1.408 193 Q HN 0.708 nan 8.270 nan 0.000 0.520 194 Y N -0.138 120.130 120.300 -0.053 0.000 2.509 194 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 194 Y C 1.435 177.408 175.900 0.122 0.000 1.133 194 Y CA -0.091 57.953 58.100 -0.093 0.000 1.283 194 Y CB -0.398 37.850 38.460 -0.353 0.000 1.001 194 Y HN 0.530 nan 8.280 nan 0.000 0.555 195 F N 2.863 122.651 119.950 -0.270 0.000 2.039 195 F HA -0.427 4.100 4.527 -0.001 0.000 0.296 195 F C 2.690 178.491 175.800 0.001 0.000 1.119 195 F CA 3.067 60.996 58.000 -0.119 0.000 1.211 195 F CB -0.917 37.970 39.000 -0.189 0.000 0.956 195 F HN 0.226 nan 8.300 nan 0.000 0.496 196 S N -1.109 114.678 115.700 0.145 0.000 2.419 196 S HA -0.277 4.193 4.470 -0.001 0.000 0.235 196 S C 1.824 176.291 174.600 -0.221 0.000 1.019 196 S CA 1.375 59.550 58.200 -0.041 0.000 0.982 196 S CB -1.508 61.657 63.200 -0.057 0.000 0.789 196 S HN 0.602 nan 8.310 nan 0.000 0.490 197 Y N 1.636 121.860 120.300 -0.128 0.000 2.333 197 Y HA 0.049 4.598 4.550 -0.001 0.000 0.290 197 Y C 2.180 177.990 175.900 -0.150 0.000 1.144 197 Y CA 0.746 58.758 58.100 -0.146 0.000 1.228 197 Y CB -0.611 37.705 38.460 -0.241 0.000 0.985 197 Y HN 0.245 nan 8.280 nan 0.000 0.542 198 I N 0.678 121.220 120.570 -0.047 0.000 2.090 198 I HA -0.229 3.940 4.170 -0.001 0.000 0.236 198 I C -0.417 175.588 176.117 -0.187 0.000 1.064 198 I CA 1.285 62.514 61.300 -0.119 0.000 1.324 198 I CB -1.464 36.439 38.000 -0.161 0.000 1.044 198 I HN 0.085 nan 8.210 nan 0.000 0.399 199 P HA -0.035 nan 4.420 nan 0.000 0.231 199 P C 0.721 177.963 177.300 -0.097 0.000 1.168 199 P CA 1.324 64.332 63.100 -0.152 0.000 0.779 199 P CB -0.055 31.568 31.700 -0.129 0.000 0.844 200 N N -0.512 118.129 118.700 -0.099 0.000 2.402 200 N HA 0.113 4.852 4.740 -0.001 0.000 0.174 200 N C 1.729 177.242 175.510 0.004 0.000 1.027 200 N CA 0.878 53.906 53.050 -0.038 0.000 0.891 200 N CB 0.396 38.839 38.487 -0.073 0.000 1.016 200 N HN 0.265 nan 8.380 nan 0.000 0.439 201 I N -0.352 120.174 120.570 -0.073 0.000 3.878 201 I HA 0.116 4.286 4.170 -0.001 0.000 0.273 201 I C 1.759 177.689 176.117 -0.311 0.000 1.165 201 I CA -0.014 61.211 61.300 -0.125 0.000 1.360 201 I CB 0.264 38.306 38.000 0.070 0.000 1.539 201 I HN -0.176 nan 8.210 nan 0.000 0.447 202 I N 1.449 121.904 120.570 -0.191 0.000 2.058 202 I HA -0.303 3.867 4.170 -0.001 0.000 0.235 202 I C 2.458 178.347 176.117 -0.381 0.000 1.053 202 I CA 1.866 63.038 61.300 -0.214 0.000 1.313 202 I CB -0.532 37.420 38.000 -0.080 0.000 1.039 202 I HN 0.152 nan 8.210 nan 0.000 0.396 203 L N 0.302 121.266 121.223 -0.431 0.000 1.989 203 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 203 L C -0.183 176.111 176.870 -0.960 0.000 1.071 203 L CA 1.734 56.120 54.840 -0.756 0.000 0.749 203 L CB -2.217 39.414 42.059 -0.712 0.000 0.890 203 L HN 0.192 nan 8.230 nan 0.000 0.431 204 P HA -0.231 nan 4.420 nan 0.000 0.216 204 P C 1.850 178.813 177.300 -0.560 0.000 1.153 204 P CA 1.640 64.500 63.100 -0.401 0.000 0.858 204 P CB -0.038 31.497 31.700 -0.275 0.000 0.789 205 M N -1.375 117.740 119.600 -0.808 0.000 2.117 205 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 205 M C 1.808 177.802 176.300 -0.510 0.000 1.065 205 M CA 1.787 56.707 55.300 -0.634 0.000 1.114 205 M CB -0.507 31.777 32.600 -0.527 0.000 1.361 205 M HN -0.126 nan 8.290 nan 0.000 0.408 206 L N -0.760 120.068 121.223 -0.657 0.000 2.027 206 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 206 L C 2.309 178.504 176.870 -1.126 0.000 1.074 206 L CA 0.922 55.155 54.840 -1.012 0.000 0.745 206 L CB -0.812 40.702 42.059 -0.908 0.000 0.898 206 L HN 0.206 nan 8.230 nan 0.000 0.433 207 F N 0.921 120.498 119.950 -0.622 0.000 2.065 207 F HA -0.271 4.256 4.527 -0.001 0.000 0.298 207 F C 2.514 178.125 175.800 -0.316 0.000 1.112 207 F CA 1.658 59.448 58.000 -0.350 0.000 1.212 207 F CB -1.197 37.697 39.000 -0.176 0.000 0.975 207 F HN 0.087 nan 8.300 nan 0.000 0.476 208 I N -1.818 118.704 120.570 -0.080 0.000 2.286 208 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 208 I C 2.297 178.313 176.117 -0.169 0.000 1.115 208 I CA 1.380 62.648 61.300 -0.053 0.000 1.392 208 I CB -0.969 37.063 38.000 0.055 0.000 1.065 208 I HN 0.128 nan 8.210 nan 0.000 0.418 209 L N 0.412 121.374 121.223 -0.435 0.000 2.027 209 L HA -0.084 4.256 4.340 -0.001 0.000 0.206 209 L C 2.274 178.555 176.870 -0.981 0.000 1.074 209 L CA 1.861 56.215 54.840 -0.810 0.000 0.745 209 L CB -0.705 40.689 42.059 -1.108 0.000 0.898 209 L HN 0.120 nan 8.230 nan 0.000 0.433 210 F N -0.003 119.471 119.950 -0.793 0.000 2.134 210 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 210 F C 2.470 178.108 175.800 -0.271 0.000 1.097 210 F CA 1.035 58.695 58.000 -0.567 0.000 1.264 210 F CB -1.205 37.652 39.000 -0.239 0.000 1.001 210 F HN 0.061 nan 8.300 nan 0.000 0.479 211 I N 0.077 120.627 120.570 -0.034 0.000 2.264 211 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 211 I C 2.648 178.734 176.117 -0.053 0.000 1.111 211 I CA 1.668 62.953 61.300 -0.025 0.000 1.382 211 I CB -0.585 37.400 38.000 -0.025 0.000 1.060 211 I HN 0.205 nan 8.210 nan 0.000 0.418 212 S N 0.407 116.021 115.700 -0.144 0.000 2.383 212 S HA -0.218 4.251 4.470 -0.001 0.000 0.229 212 S C 1.702 176.226 174.600 -0.127 0.000 1.030 212 S CA 0.878 58.992 58.200 -0.143 0.000 1.002 212 S CB -0.666 62.389 63.200 -0.241 0.000 0.829 212 S HN 0.483 nan 8.310 nan 0.000 0.467 213 W N 3.008 124.161 121.300 -0.244 0.000 2.611 213 W HA 0.108 4.768 4.660 -0.001 0.000 0.251 213 W C 2.713 179.178 176.519 -0.089 0.000 1.265 213 W CA 0.889 58.055 57.345 -0.297 0.000 1.295 213 W CB -1.834 27.707 29.460 0.135 0.000 1.129 213 W HN 0.664 nan 8.180 nan 0.000 0.630 214 T N -2.483 112.172 114.554 0.168 0.000 3.007 214 T HA 0.025 4.374 4.350 -0.001 0.000 0.270 214 T C 1.910 176.711 174.700 0.168 0.000 1.107 214 T CA 1.210 63.440 62.100 0.217 0.000 1.118 214 T CB -0.330 68.586 68.868 0.080 0.000 0.889 214 T HN 0.016 nan 8.240 nan 0.000 0.506 215 A N 0.582 123.345 122.820 -0.096 0.000 2.172 215 A HA 0.221 4.540 4.320 -0.001 0.000 0.216 215 A C 1.531 179.038 177.584 -0.128 0.000 1.154 215 A CA 0.512 52.457 52.037 -0.153 0.000 0.701 215 A CB -1.005 17.835 19.000 -0.267 0.000 0.789 215 A HN 0.550 nan 8.150 nan 0.000 0.465 216 F N -2.314 117.651 119.950 0.025 0.000 2.748 216 F HA 0.050 4.576 4.527 -0.001 0.000 0.299 216 F C 1.208 176.742 175.800 -0.444 0.000 1.154 216 F CA -0.351 57.469 58.000 -0.300 0.000 1.446 216 F CB -0.212 38.431 39.000 -0.594 0.000 1.112 216 F HN 0.460 nan 8.300 nan 0.000 0.584 217 W N -0.123 121.242 121.300 0.109 0.000 2.506 217 W HA 0.388 5.048 4.660 -0.001 0.000 0.394 217 W C 0.324 176.868 176.519 0.042 0.000 0.920 217 W CA -0.149 57.238 57.345 0.070 0.000 2.221 217 W CB 0.411 29.905 29.460 0.057 0.000 1.197 217 W HN -0.204 nan 8.180 nan 0.000 0.627 218 S N -0.080 115.723 115.700 0.172 0.000 2.541 218 S HA 0.388 4.857 4.470 -0.001 0.000 0.280 218 S C 0.734 175.388 174.600 0.090 0.000 1.112 218 S CA -0.181 58.089 58.200 0.118 0.000 0.925 218 S CB 1.516 64.773 63.200 0.094 0.000 1.067 218 S HN 0.073 nan 8.310 nan 0.000 0.479 219 T N 0.201 114.807 114.554 0.086 0.000 3.040 219 T HA 0.229 4.579 4.350 -0.001 0.000 0.250 219 T C 0.779 175.549 174.700 0.117 0.000 1.058 219 T CA -0.007 62.146 62.100 0.088 0.000 0.988 219 T CB 0.071 68.978 68.868 0.065 0.000 0.993 219 T HN 0.466 nan 8.240 nan 0.000 0.519 220 S N 1.303 117.067 115.700 0.107 0.000 2.416 220 S HA 0.221 4.690 4.470 -0.001 0.000 0.302 220 S C 0.757 175.441 174.600 0.140 0.000 1.120 220 S CA -0.838 57.430 58.200 0.113 0.000 1.067 220 S CB -0.221 63.019 63.200 0.067 0.000 1.057 220 S HN 0.392 nan 8.310 nan 0.000 0.518 221 Y N 5.371 125.698 120.300 0.044 0.000 2.128 221 Y HA -0.184 4.365 4.550 -0.001 0.000 0.284 221 Y C 2.195 178.060 175.900 -0.058 0.000 1.154 221 Y CA 2.494 60.581 58.100 -0.022 0.000 1.149 221 Y CB -0.249 38.122 38.460 -0.149 0.000 0.976 221 Y HN 0.788 nan 8.280 nan 0.000 0.505 222 E N 0.331 120.482 120.200 -0.082 0.000 2.118 222 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 222 E C 2.316 178.834 176.600 -0.137 0.000 0.992 222 E CA 1.394 57.697 56.400 -0.162 0.000 0.804 222 E CB -1.138 28.530 29.700 -0.052 0.000 0.741 222 E HN 0.550 nan 8.360 nan 0.000 0.458 223 A N 1.734 124.514 122.820 -0.067 0.000 1.929 223 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 223 A C 1.992 179.533 177.584 -0.072 0.000 1.176 223 A CA 1.246 53.253 52.037 -0.051 0.000 0.628 223 A CB -0.356 18.637 19.000 -0.011 0.000 0.816 223 A HN 0.133 nan 8.150 nan 0.000 0.444 224 N N 0.370 119.022 118.700 -0.082 0.000 2.058 224 N HA -0.119 4.620 4.740 -0.001 0.000 0.191 224 N C 1.701 177.122 175.510 -0.148 0.000 1.037 224 N CA 1.531 54.526 53.050 -0.092 0.000 0.848 224 N CB -0.820 37.645 38.487 -0.037 0.000 1.021 224 N HN 0.189 nan 8.380 nan 0.000 0.422 225 V N 1.331 121.077 119.914 -0.280 0.000 2.324 225 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 225 V C 2.169 178.167 176.094 -0.160 0.000 1.060 225 V CA 1.942 64.062 62.300 -0.299 0.000 1.042 225 V CB -0.867 30.635 31.823 -0.535 0.000 0.650 225 V HN 0.398 nan 8.190 nan 0.000 0.450 226 T N -0.093 114.380 114.554 -0.135 0.000 2.674 226 T HA -0.135 4.214 4.350 -0.001 0.000 0.265 226 T C 1.867 176.536 174.700 -0.050 0.000 1.039 226 T CA 1.599 63.651 62.100 -0.079 0.000 1.150 226 T CB -0.287 68.540 68.868 -0.068 0.000 0.864 226 T HN 0.285 nan 8.240 nan 0.000 0.427 227 L N 0.696 121.888 121.223 -0.051 0.000 1.989 227 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 227 L C 2.649 179.518 176.870 -0.002 0.000 1.071 227 L CA 1.260 56.081 54.840 -0.031 0.000 0.749 227 L CB -0.563 41.468 42.059 -0.047 0.000 0.890 227 L HN 0.167 nan 8.230 nan 0.000 0.431 228 V N -1.419 118.492 119.914 -0.005 0.000 2.323 228 V HA -0.205 3.914 4.120 -0.001 0.000 0.244 228 V C 2.309 178.473 176.094 0.116 0.000 1.041 228 V CA 1.292 63.638 62.300 0.077 0.000 1.025 228 V CB -0.204 31.646 31.823 0.046 0.000 0.656 228 V HN 0.174 nan 8.190 nan 0.000 0.451 229 V N -0.006 119.928 119.914 0.033 0.000 2.261 229 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 229 V C 2.645 178.735 176.094 -0.007 0.000 1.047 229 V CA 2.413 64.721 62.300 0.012 0.000 1.015 229 V CB -0.723 31.092 31.823 -0.013 0.000 0.642 229 V HN 0.535 nan 8.190 nan 0.000 0.446 230 S N 0.450 116.146 115.700 -0.007 0.000 2.359 230 S HA -0.259 4.210 4.470 -0.001 0.000 0.223 230 S C 2.199 176.795 174.600 -0.006 0.000 1.039 230 S CA 2.281 60.475 58.200 -0.010 0.000 1.042 230 S CB -0.623 62.572 63.200 -0.008 0.000 0.915 230 S HN 0.888 nan 8.310 nan 0.000 0.439 231 T N 1.009 115.584 114.554 0.034 0.000 2.833 231 T HA -0.049 4.300 4.350 -0.001 0.000 0.269 231 T C 1.758 176.390 174.700 -0.114 0.000 1.054 231 T CA 1.203 63.345 62.100 0.070 0.000 1.135 231 T CB -0.577 68.405 68.868 0.189 0.000 0.869 231 T HN 0.223 nan 8.240 nan 0.000 0.466 232 L N 0.798 121.838 121.223 -0.306 0.000 2.083 232 L HA 0.151 4.490 4.340 -0.001 0.000 0.209 232 L C 2.317 179.000 176.870 -0.311 0.000 1.083 232 L CA 1.341 55.748 54.840 -0.723 0.000 0.752 232 L CB -0.679 41.124 42.059 -0.426 0.000 0.899 232 L HN 0.309 nan 8.230 nan 0.000 0.433 233 I N -0.390 120.098 120.570 -0.136 0.000 2.179 233 I HA -0.293 3.876 4.170 -0.001 0.000 0.242 233 I C 2.577 178.657 176.117 -0.061 0.000 1.088 233 I CA 1.263 62.523 61.300 -0.066 0.000 1.357 233 I CB -0.556 37.420 38.000 -0.040 0.000 1.051 233 I HN 0.369 nan 8.210 nan 0.000 0.409 234 A N -0.257 122.540 122.820 -0.038 0.000 1.972 234 A HA -0.312 4.007 4.320 -0.001 0.000 0.219 234 A C 2.135 179.776 177.584 0.095 0.000 1.169 234 A CA 2.131 54.176 52.037 0.014 0.000 0.635 234 A CB -0.974 18.080 19.000 0.090 0.000 0.810 234 A HN 0.566 nan 8.150 nan 0.000 0.446 235 H N -0.406 118.611 119.070 -0.087 0.000 2.357 235 H HA 0.027 4.582 4.556 -0.001 0.000 0.301 235 H C 1.732 177.006 175.328 -0.089 0.000 1.082 235 H CA 1.800 57.782 56.048 -0.110 0.000 1.342 235 H CB -0.222 29.262 29.762 -0.464 0.000 1.389 235 H HN 0.407 nan 8.280 nan 0.000 0.511 236 I N 0.408 120.921 120.570 -0.095 0.000 2.208 236 I HA -0.319 3.850 4.170 -0.001 0.000 0.245 236 I C 2.700 178.784 176.117 -0.055 0.000 1.097 236 I CA 1.130 62.428 61.300 -0.002 0.000 1.363 236 I CB -0.477 37.566 38.000 0.071 0.000 1.051 236 I HN 0.468 nan 8.210 nan 0.000 0.413 237 A N 0.711 123.465 122.820 -0.109 0.000 1.865 237 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 237 A C 2.111 179.547 177.584 -0.247 0.000 1.191 237 A CA 1.734 53.652 52.037 -0.198 0.000 0.623 237 A CB -1.100 17.724 19.000 -0.293 0.000 0.826 237 A HN 0.326 nan 8.150 nan 0.000 0.444 238 F N 0.471 120.333 119.950 -0.147 0.000 2.095 238 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 238 F C 2.372 178.082 175.800 -0.151 0.000 1.104 238 F CA 1.657 59.566 58.000 -0.152 0.000 1.232 238 F CB -0.640 38.249 39.000 -0.185 0.000 0.987 238 F HN 0.340 nan 8.300 nan 0.000 0.475 239 N N 1.239 119.899 118.700 -0.066 0.000 2.018 239 N HA -0.219 4.520 4.740 -0.001 0.000 0.196 239 N C 1.854 177.375 175.510 0.019 0.000 1.043 239 N CA 1.908 54.944 53.050 -0.022 0.000 0.856 239 N CB -0.595 37.916 38.487 0.039 0.000 1.042 239 N HN 0.315 nan 8.380 nan 0.000 0.423 240 I N 0.115 120.684 120.570 -0.002 0.000 2.151 240 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 240 I C 2.282 178.389 176.117 -0.017 0.000 1.080 240 I CA 0.826 62.119 61.300 -0.012 0.000 1.339 240 I CB -0.343 37.641 38.000 -0.027 0.000 1.039 240 I HN 0.207 nan 8.210 nan 0.000 0.409 241 L N 0.424 121.629 121.223 -0.030 0.000 2.012 241 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 241 L C 2.372 179.267 176.870 0.042 0.000 1.073 241 L CA 1.831 56.663 54.840 -0.013 0.000 0.748 241 L CB -0.486 41.548 42.059 -0.042 0.000 0.891 241 L HN -0.021 nan 8.230 nan 0.000 0.431 242 V N 0.639 120.599 119.914 0.076 0.000 2.270 242 V HA -0.282 3.838 4.120 -0.001 0.000 0.245 242 V C 2.617 178.729 176.094 0.031 0.000 1.043 242 V CA 1.921 64.288 62.300 0.112 0.000 1.014 242 V CB -0.872 31.040 31.823 0.149 0.000 0.645 242 V HN 0.750 nan 8.190 nan 0.000 0.447 243 E N 1.195 121.394 120.200 -0.002 0.000 2.204 243 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 243 E C 1.990 178.548 176.600 -0.069 0.000 0.990 243 E CA 1.848 58.217 56.400 -0.053 0.000 0.821 243 E CB -0.614 29.064 29.700 -0.037 0.000 0.750 243 E HN 0.711 nan 8.360 nan 0.000 0.477 244 T N -1.256 113.275 114.554 -0.037 0.000 2.915 244 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 244 T C 1.585 176.264 174.700 -0.035 0.000 1.071 244 T CA 0.964 63.042 62.100 -0.036 0.000 1.132 244 T CB -0.205 68.650 68.868 -0.021 0.000 0.878 244 T HN 0.029 nan 8.240 nan 0.000 0.479 245 N N 0.732 119.420 118.700 -0.020 0.000 2.314 245 N HA 0.355 5.094 4.740 -0.001 0.000 0.200 245 N C -0.490 174.963 175.510 -0.095 0.000 1.135 245 N CA 0.043 53.096 53.050 0.004 0.000 0.835 245 N CB 0.040 38.586 38.487 0.098 0.000 0.989 245 N HN 0.512 nan 8.380 nan 0.000 0.478 246 L N 0.752 121.845 121.223 -0.216 0.000 2.371 246 L HA 0.534 4.874 4.340 -0.001 0.000 0.262 246 L C -2.360 174.268 176.870 -0.403 0.000 1.006 246 L CA -1.845 52.719 54.840 -0.460 0.000 0.818 246 L CB 2.929 44.630 42.059 -0.597 0.000 1.354 246 L HN -0.148 nan 8.230 nan 0.000 0.415 247 P HA 0.180 nan 4.420 nan 0.000 0.278 247 P C -1.382 175.721 177.300 -0.327 0.000 1.258 247 P CA -0.673 62.226 63.100 -0.335 0.000 0.811 247 P CB 0.724 32.266 31.700 -0.264 0.000 1.063 248 K N 0.790 121.063 120.400 -0.211 0.000 2.315 248 K HA 0.224 4.544 4.320 -0.001 0.000 0.291 248 K C 0.446 176.912 176.600 -0.223 0.000 1.074 248 K CA -0.008 56.162 56.287 -0.195 0.000 0.936 248 K CB -0.285 32.137 32.500 -0.131 0.000 1.049 248 K HN 0.489 nan 8.250 nan 0.000 0.471 249 T N 0.016 114.371 114.554 -0.331 0.000 2.882 249 T HA 0.283 4.632 4.350 -0.001 0.000 0.287 249 T C -1.361 173.099 174.700 -0.401 0.000 0.992 249 T CA -1.722 60.066 62.100 -0.520 0.000 1.076 249 T CB 1.330 69.571 68.868 -1.044 0.000 0.961 249 T HN 0.331 nan 8.240 nan 0.000 0.490 250 P HA 0.147 nan 4.420 nan 0.000 0.249 250 P C -0.495 176.808 177.300 0.004 0.000 1.229 250 P CA 0.075 63.121 63.100 -0.089 0.000 0.788 250 P CB -0.384 31.325 31.700 0.014 0.000 1.072 251 Y N -2.671 117.654 120.300 0.042 0.000 2.598 251 Y HA 0.747 5.296 4.550 -0.001 0.000 0.340 251 Y C 0.078 176.032 175.900 0.089 0.000 1.038 251 Y CA -2.384 55.751 58.100 0.059 0.000 1.100 251 Y CB 0.453 38.956 38.460 0.072 0.000 1.281 251 Y HN -0.369 nan 8.280 nan 0.000 0.488 252 M N 2.983 122.792 119.600 0.348 0.000 2.180 252 M HA 0.337 4.817 4.480 -0.001 0.000 0.358 252 M C -0.190 176.440 176.300 0.550 0.000 1.233 252 M CA -0.074 55.422 55.300 0.328 0.000 1.114 252 M CB 0.944 33.724 32.600 0.301 0.000 1.594 252 M HN 0.909 nan 8.290 nan 0.000 0.467 253 T N 1.830 116.613 114.554 0.382 0.000 2.934 253 T HA 0.239 4.588 4.350 -0.001 0.000 0.283 253 T C 0.816 175.535 174.700 0.030 0.000 1.005 253 T CA -0.498 61.825 62.100 0.373 0.000 1.041 253 T CB 0.533 69.566 68.868 0.276 0.000 1.042 253 T HN 0.732 nan 8.240 nan 0.000 0.505 254 Y N 1.845 121.885 120.300 -0.433 0.000 2.128 254 Y HA -0.187 4.363 4.550 -0.001 0.000 0.284 254 Y C 2.679 178.402 175.900 -0.295 0.000 1.154 254 Y CA 2.253 59.776 58.100 -0.962 0.000 1.149 254 Y CB -0.794 37.334 38.460 -0.555 0.000 0.976 254 Y HN 0.770 nan 8.280 nan 0.000 0.505 255 T N -0.073 114.405 114.554 -0.127 0.000 2.708 255 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 255 T C 1.924 176.605 174.700 -0.031 0.000 1.037 255 T CA 1.452 63.507 62.100 -0.075 0.000 1.146 255 T CB -1.073 67.901 68.868 0.177 0.000 0.865 255 T HN 0.652 nan 8.240 nan 0.000 0.435 256 G N 1.189 110.007 108.800 0.031 0.000 2.476 256 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.218 256 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.218 256 G C 1.824 176.808 174.900 0.140 0.000 1.164 256 G CA 1.129 46.280 45.100 0.086 0.000 0.768 256 G HN 0.589 nan 8.290 nan 0.000 0.560 257 A N 0.957 123.826 122.820 0.081 0.000 1.851 257 A HA -0.060 4.259 4.320 -0.001 0.000 0.216 257 A C 2.434 180.121 177.584 0.171 0.000 1.195 257 A CA 1.625 53.759 52.037 0.161 0.000 0.622 257 A CB -0.541 18.521 19.000 0.104 0.000 0.831 257 A HN 0.383 nan 8.150 nan 0.000 0.444 258 I N 0.134 120.684 120.570 -0.033 0.000 2.091 258 I HA -0.316 3.854 4.170 -0.001 0.000 0.239 258 I C 2.388 178.606 176.117 0.167 0.000 1.061 258 I CA 1.583 62.876 61.300 -0.013 0.000 1.317 258 I CB -0.467 37.408 38.000 -0.207 0.000 1.031 258 I HN 0.341 nan 8.210 nan 0.000 0.401 259 I N 0.251 120.942 120.570 0.203 0.000 2.151 259 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 259 I C 2.643 179.101 176.117 0.568 0.000 1.080 259 I CA 2.085 63.600 61.300 0.359 0.000 1.339 259 I CB -0.878 37.277 38.000 0.258 0.000 1.039 259 I HN 0.246 nan 8.210 nan 0.000 0.409 260 F N 1.293 121.472 119.950 0.383 0.000 2.113 260 F HA -0.253 4.273 4.527 -0.001 0.000 0.297 260 F C 2.790 178.849 175.800 0.431 0.000 1.103 260 F CA 1.652 59.904 58.000 0.420 0.000 1.248 260 F CB -0.185 38.948 39.000 0.222 0.000 0.999 260 F HN -0.106 nan 8.300 nan 0.000 0.475 261 M N 0.486 120.237 119.600 0.252 0.000 2.082 261 M HA -0.272 4.208 4.480 -0.001 0.000 0.258 261 M C 2.140 178.659 176.300 0.365 0.000 1.069 261 M CA 2.170 57.621 55.300 0.252 0.000 1.102 261 M CB -0.570 32.229 32.600 0.332 0.000 1.336 261 M HN 0.326 nan 8.290 nan 0.000 0.404 262 I N -0.490 120.263 120.570 0.304 0.000 2.248 262 I HA -0.346 3.823 4.170 -0.001 0.000 0.248 262 I C 2.020 178.257 176.117 0.199 0.000 1.107 262 I CA 1.551 62.963 61.300 0.187 0.000 1.373 262 I CB -0.638 37.328 38.000 -0.058 0.000 1.055 262 I HN 0.314 nan 8.210 nan 0.000 0.418 263 Y N 0.721 121.060 120.300 0.064 0.000 2.128 263 Y HA -0.255 4.294 4.550 -0.001 0.000 0.284 263 Y C 2.409 178.407 175.900 0.164 0.000 1.154 263 Y CA 1.567 59.713 58.100 0.077 0.000 1.149 263 Y CB -0.505 37.909 38.460 -0.076 0.000 0.976 263 Y HN 0.068 nan 8.280 nan 0.000 0.505 264 L N -1.785 119.550 121.223 0.187 0.000 2.042 264 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 264 L C 2.143 179.165 176.870 0.254 0.000 1.076 264 L CA 1.398 56.330 54.840 0.153 0.000 0.749 264 L CB -0.806 41.251 42.059 -0.002 0.000 0.893 264 L HN 0.153 nan 8.230 nan 0.000 0.432 265 F N -1.235 118.859 119.950 0.240 0.000 2.095 265 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 265 F C 2.385 178.392 175.800 0.345 0.000 1.104 265 F CA 1.555 59.743 58.000 0.314 0.000 1.232 265 F CB -0.584 38.602 39.000 0.309 0.000 0.987 265 F HN -0.072 nan 8.300 nan 0.000 0.475 266 Y N -1.720 118.819 120.300 0.398 0.000 2.242 266 Y HA -0.252 4.297 4.550 -0.001 0.000 0.291 266 Y C 2.286 178.351 175.900 0.275 0.000 1.137 266 Y CA 1.462 59.718 58.100 0.261 0.000 1.181 266 Y CB -0.824 37.696 38.460 0.100 0.000 0.989 266 Y HN 0.033 nan 8.280 nan 0.000 0.527 267 F N -0.207 119.937 119.950 0.324 0.000 2.075 267 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 267 F C 2.201 178.126 175.800 0.209 0.000 1.113 267 F CA 1.401 59.535 58.000 0.224 0.000 1.218 267 F CB -0.694 38.405 39.000 0.165 0.000 0.984 267 F HN -0.214 nan 8.300 nan 0.000 0.472 268 V N 0.451 120.536 119.914 0.284 0.000 2.343 268 V HA -0.314 3.805 4.120 -0.001 0.000 0.247 268 V C 2.723 179.022 176.094 0.342 0.000 1.051 268 V CA 1.780 64.212 62.300 0.219 0.000 1.036 268 V CB -1.653 30.239 31.823 0.116 0.000 0.654 268 V HN 0.472 nan 8.190 nan 0.000 0.451 269 A N -0.297 122.816 122.820 0.488 0.000 1.940 269 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 269 A C 2.423 180.084 177.584 0.129 0.000 1.176 269 A CA 2.152 54.365 52.037 0.294 0.000 0.631 269 A CB -0.719 18.375 19.000 0.156 0.000 0.814 269 A HN 0.333 nan 8.150 nan 0.000 0.446 270 V N 0.717 120.672 119.914 0.068 0.000 2.295 270 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 270 V C 2.473 178.550 176.094 -0.029 0.000 1.049 270 V CA 1.864 64.159 62.300 -0.009 0.000 1.024 270 V CB -0.631 31.151 31.823 -0.068 0.000 0.648 270 V HN 0.533 nan 8.190 nan 0.000 0.447 271 I N -0.054 120.444 120.570 -0.120 0.000 2.091 271 I HA -0.243 3.926 4.170 -0.001 0.000 0.239 271 I C 2.624 178.762 176.117 0.035 0.000 1.061 271 I CA 1.848 63.096 61.300 -0.086 0.000 1.317 271 I CB -1.474 36.457 38.000 -0.116 0.000 1.031 271 I HN 0.438 nan 8.210 nan 0.000 0.401 272 E N 1.519 121.785 120.200 0.110 0.000 2.048 272 E HA -0.212 4.138 4.350 -0.001 0.000 0.202 272 E C 2.361 179.046 176.600 0.142 0.000 1.021 272 E CA 1.814 58.301 56.400 0.146 0.000 0.825 272 E CB -0.301 29.544 29.700 0.242 0.000 0.756 272 E HN 0.268 nan 8.360 nan 0.000 0.454 273 V N 0.921 120.928 119.914 0.154 0.000 2.380 273 V HA -0.275 3.845 4.120 -0.001 0.000 0.251 273 V C 2.480 178.751 176.094 0.295 0.000 1.063 273 V CA 2.234 64.652 62.300 0.197 0.000 1.055 273 V CB -0.727 31.174 31.823 0.129 0.000 0.657 273 V HN 0.351 nan 8.190 nan 0.000 0.455 274 T N -0.700 113.991 114.554 0.228 0.000 2.770 274 T HA -0.120 4.229 4.350 -0.001 0.000 0.263 274 T C 1.934 176.693 174.700 0.098 0.000 1.039 274 T CA 1.474 63.677 62.100 0.172 0.000 1.142 274 T CB -0.155 68.781 68.868 0.113 0.000 0.868 274 T HN 0.267 nan 8.240 nan 0.000 0.435 275 V N 1.853 121.814 119.914 0.079 0.000 2.233 275 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 275 V C 2.749 178.902 176.094 0.098 0.000 1.050 275 V CA 2.015 64.357 62.300 0.070 0.000 1.010 275 V CB -0.745 31.101 31.823 0.039 0.000 0.637 275 V HN 0.512 nan 8.190 nan 0.000 0.444 276 Q N -0.360 119.493 119.800 0.089 0.000 2.062 276 Q HA -0.348 3.991 4.340 -0.001 0.000 0.209 276 Q C 2.265 178.297 176.000 0.052 0.000 0.996 276 Q CA 2.793 58.639 55.803 0.072 0.000 0.859 276 Q CB -0.342 28.452 28.738 0.093 0.000 0.920 276 Q HN 0.870 nan 8.270 nan 0.000 0.415 277 H N -0.879 118.157 119.070 -0.057 0.000 2.321 277 H HA -0.195 4.360 4.556 -0.001 0.000 0.300 277 H C 1.872 177.111 175.328 -0.149 0.000 1.087 277 H CA 2.171 58.103 56.048 -0.194 0.000 1.319 277 H CB -0.672 28.693 29.762 -0.661 0.000 1.379 277 H HN 0.431 nan 8.280 nan 0.000 0.501 278 Y N 0.571 120.745 120.300 -0.210 0.000 2.114 278 Y HA -0.285 4.264 4.550 -0.001 0.000 0.282 278 Y C 2.309 178.092 175.900 -0.195 0.000 1.165 278 Y CA 2.052 60.033 58.100 -0.198 0.000 1.148 278 Y CB -0.357 38.055 38.460 -0.080 0.000 0.972 278 Y HN 0.237 nan 8.280 nan 0.000 0.504 279 L N 0.233 121.440 121.223 -0.028 0.000 2.046 279 L HA -0.267 4.073 4.340 -0.001 0.000 0.208 279 L C 2.614 179.382 176.870 -0.169 0.000 1.077 279 L CA 1.952 56.745 54.840 -0.078 0.000 0.747 279 L CB -0.605 41.453 42.059 -0.002 0.000 0.896 279 L HN 0.195 nan 8.230 nan 0.000 0.432 280 K N 0.092 120.377 120.400 -0.190 0.000 2.032 280 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 280 K C 2.010 178.456 176.600 -0.257 0.000 1.048 280 K CA 1.597 57.768 56.287 -0.194 0.000 0.927 280 K CB -0.060 32.339 32.500 -0.169 0.000 0.712 280 K HN 0.062 nan 8.250 nan 0.000 0.441 281 V N 1.511 121.180 119.914 -0.409 0.000 2.407 281 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 281 V C 1.879 177.787 176.094 -0.309 0.000 1.055 281 V CA 1.780 63.850 62.300 -0.383 0.000 1.049 281 V CB -0.376 31.141 31.823 -0.509 0.000 0.662 281 V HN 0.408 nan 8.190 nan 0.000 0.455 282 E N -0.183 119.800 120.200 -0.362 0.000 2.416 282 E HA 0.016 4.365 4.350 -0.001 0.000 0.189 282 E C 0.555 177.049 176.600 -0.176 0.000 1.091 282 E CA 0.251 56.472 56.400 -0.299 0.000 0.889 282 E CB -0.053 29.416 29.700 -0.383 0.000 1.015 282 E HN 0.567 nan 8.360 nan 0.000 0.479 283 S N 0.856 116.464 115.700 -0.154 0.000 3.614 283 S HA -0.222 4.248 4.470 -0.001 0.000 0.360 283 S C 0.074 174.626 174.600 -0.080 0.000 1.023 283 S CA 1.120 59.258 58.200 -0.104 0.000 1.114 283 S CB -1.304 61.846 63.200 -0.083 0.000 0.907 283 S HN 0.625 nan 8.310 nan 0.000 0.470 284 Q N -2.411 117.339 119.800 -0.083 0.000 2.928 284 Q HA 0.362 4.701 4.340 -0.001 0.000 0.353 284 Q C -2.816 173.154 176.000 -0.049 0.000 0.870 284 Q CA -1.774 53.995 55.803 -0.056 0.000 0.963 284 Q CB 0.776 29.488 28.738 -0.044 0.000 1.419 284 Q HN 0.172 nan 8.270 nan 0.000 0.396 285 P HA -0.087 nan 4.420 nan 0.000 0.228 285 P C 1.078 178.360 177.300 -0.029 0.000 1.151 285 P CA 1.335 64.412 63.100 -0.039 0.000 0.770 285 P CB 0.275 31.955 31.700 -0.035 0.000 0.786 286 A N 0.151 122.954 122.820 -0.028 0.000 1.897 286 A HA -0.143 4.177 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 0.998 53.020 52.037 -0.025 0.000 0.620 286 A CB -0.644 18.343 19.000 -0.022 0.000 0.821 286 A HN 0.027 nan 8.150 nan 0.000 0.443 287 R N -0.313 120.173 120.500 -0.023 0.000 2.066 287 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 287 R C 2.522 178.809 176.300 -0.022 0.000 1.131 287 R CA 1.297 57.385 56.100 -0.020 0.000 0.955 287 R CB -0.805 29.488 30.300 -0.012 0.000 0.851 287 R HN 0.495 nan 8.270 nan 0.000 0.432 288 A N 1.743 124.551 122.820 -0.019 0.000 1.873 288 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 288 A C 2.475 180.042 177.584 -0.028 0.000 1.193 288 A CA 2.082 54.110 52.037 -0.015 0.000 0.629 288 A CB -0.778 18.214 19.000 -0.015 0.000 0.826 288 A HN 0.398 nan 8.150 nan 0.000 0.447 289 A N 0.137 122.937 122.820 -0.033 0.000 1.940 289 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 289 A C 2.487 180.032 177.584 -0.065 0.000 1.176 289 A CA 2.611 54.620 52.037 -0.045 0.000 0.631 289 A CB -0.953 18.027 19.000 -0.035 0.000 0.814 289 A HN 1.065 nan 8.150 nan 0.000 0.446 290 S N -0.541 115.125 115.700 -0.056 0.000 2.436 290 S HA 0.027 4.497 4.470 -0.001 0.000 0.228 290 S C 1.807 176.359 174.600 -0.081 0.000 1.014 290 S CA 1.005 59.166 58.200 -0.065 0.000 0.950 290 S CB -0.585 62.587 63.200 -0.048 0.000 0.784 290 S HN 0.465 nan 8.310 nan 0.000 0.504 291 I N 2.293 122.821 120.570 -0.071 0.000 2.163 291 I HA -0.158 4.012 4.170 -0.001 0.000 0.240 291 I C 2.722 178.761 176.117 -0.131 0.000 1.081 291 I CA 1.578 62.832 61.300 -0.078 0.000 1.353 291 I CB -0.899 37.077 38.000 -0.040 0.000 1.054 291 I HN 0.324 nan 8.210 nan 0.000 0.407 292 T N 0.320 114.798 114.554 -0.127 0.000 2.720 292 T HA -0.197 4.152 4.350 -0.001 0.000 0.268 292 T C 2.015 176.521 174.700 -0.323 0.000 1.037 292 T CA 1.237 63.223 62.100 -0.189 0.000 1.144 292 T CB -0.352 68.448 68.868 -0.113 0.000 0.864 292 T HN 0.279 nan 8.240 nan 0.000 0.444 293 R N 0.805 121.156 120.500 -0.249 0.000 2.096 293 R HA 0.038 4.377 4.340 -0.001 0.000 0.235 293 R C 2.844 178.996 176.300 -0.246 0.000 1.127 293 R CA 1.233 57.181 56.100 -0.253 0.000 0.968 293 R CB -0.456 29.754 30.300 -0.150 0.000 0.861 293 R HN 0.426 nan 8.270 nan 0.000 0.440 294 A N 0.420 123.114 122.820 -0.210 0.000 1.873 294 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 294 A C 2.204 179.639 177.584 -0.249 0.000 1.186 294 A CA 1.564 53.492 52.037 -0.182 0.000 0.616 294 A CB -0.430 18.489 19.000 -0.136 0.000 0.823 294 A HN 0.221 nan 8.150 nan 0.000 0.442 295 S N -0.082 115.402 115.700 -0.360 0.000 2.365 295 S HA -0.227 4.242 4.470 -0.001 0.000 0.225 295 S C 1.985 176.133 174.600 -0.753 0.000 1.039 295 S CA 1.614 59.484 58.200 -0.550 0.000 1.033 295 S CB -0.407 62.212 63.200 -0.969 0.000 0.887 295 S HN 0.602 nan 8.310 nan 0.000 0.447 296 R N 0.240 120.279 120.500 -0.768 0.000 2.154 296 R HA -0.117 4.222 4.340 -0.001 0.000 0.248 296 R C 1.893 178.085 176.300 -0.179 0.000 1.155 296 R CA 1.587 57.349 56.100 -0.564 0.000 0.979 296 R CB -0.420 29.464 30.300 -0.694 0.000 0.869 296 R HN 0.439 nan 8.270 nan 0.000 0.452 297 I N -0.919 119.549 120.570 -0.171 0.000 2.729 297 I HA -0.009 4.161 4.170 -0.001 0.000 0.256 297 I C 2.414 178.477 176.117 -0.090 0.000 1.115 297 I CA 0.541 61.797 61.300 -0.074 0.000 1.446 297 I CB -0.243 37.724 38.000 -0.054 0.000 1.176 297 I HN 0.072 nan 8.210 nan 0.000 0.446 298 A N 1.314 124.054 122.820 -0.133 0.000 1.859 298 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 298 A C 2.167 179.656 177.584 -0.158 0.000 1.209 298 A CA 1.850 53.799 52.037 -0.147 0.000 0.639 298 A CB -1.328 17.555 19.000 -0.195 0.000 0.835 298 A HN 0.303 nan 8.150 nan 0.000 0.450 299 F N 0.348 120.075 119.950 -0.371 0.000 2.032 299 F HA -0.195 4.331 4.527 -0.001 0.000 0.297 299 F C -0.039 175.534 175.800 -0.379 0.000 1.125 299 F CA 2.763 60.501 58.000 -0.437 0.000 1.202 299 F CB -1.517 36.957 39.000 -0.877 0.000 0.958 299 F HN 0.206 nan 8.300 nan 0.000 0.491 300 P HA -0.135 nan 4.420 nan 0.000 0.215 300 P C 1.915 179.334 177.300 0.198 0.000 1.153 300 P CA 1.411 64.522 63.100 0.019 0.000 0.853 300 P CB -0.087 31.649 31.700 0.061 0.000 0.788 301 V N -0.263 119.708 119.914 0.096 0.000 2.261 301 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 301 V C 2.501 178.674 176.094 0.133 0.000 1.047 301 V CA 1.920 64.275 62.300 0.092 0.000 1.015 301 V CB -1.227 30.614 31.823 0.029 0.000 0.642 301 V HN -0.053 nan 8.190 nan 0.000 0.446 302 V N -0.711 119.283 119.914 0.134 0.000 2.343 302 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 302 V C 2.117 178.448 176.094 0.396 0.000 1.051 302 V CA 2.435 64.841 62.300 0.176 0.000 1.036 302 V CB -0.832 31.010 31.823 0.032 0.000 0.654 302 V HN 0.552 nan 8.190 nan 0.000 0.451 303 F N 0.052 120.250 119.950 0.414 0.000 2.069 303 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 303 F C 2.290 178.211 175.800 0.201 0.000 1.113 303 F CA 1.818 59.996 58.000 0.295 0.000 1.214 303 F CB -0.125 39.031 39.000 0.260 0.000 0.978 303 F HN 0.048 nan 8.300 nan 0.000 0.474 304 L N 0.400 121.743 121.223 0.201 0.000 2.083 304 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 304 L C 2.137 179.023 176.870 0.026 0.000 1.083 304 L CA 1.682 56.571 54.840 0.082 0.000 0.752 304 L CB -0.849 41.301 42.059 0.152 0.000 0.899 304 L HN 0.311 nan 8.230 nan 0.000 0.433 305 L N -0.099 121.164 121.223 0.066 0.000 2.027 305 L HA -0.167 4.173 4.340 -0.001 0.000 0.206 305 L C 2.928 179.830 176.870 0.053 0.000 1.074 305 L CA 1.337 56.209 54.840 0.053 0.000 0.745 305 L CB -0.962 41.132 42.059 0.058 0.000 0.898 305 L HN 0.311 nan 8.230 nan 0.000 0.433 306 A N 0.497 123.361 122.820 0.072 0.000 1.892 306 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 306 A C 1.981 179.589 177.584 0.040 0.000 1.188 306 A CA 2.479 54.571 52.037 0.091 0.000 0.631 306 A CB -0.848 18.260 19.000 0.180 0.000 0.822 306 A HN 0.468 nan 8.150 nan 0.000 0.447 307 N N -0.395 118.246 118.700 -0.099 0.000 2.120 307 N HA -0.077 4.662 4.740 -0.001 0.000 0.188 307 N C 1.530 177.077 175.510 0.061 0.000 1.024 307 N CA 1.557 54.555 53.050 -0.086 0.000 0.852 307 N CB -0.353 37.979 38.487 -0.259 0.000 1.003 307 N HN 0.556 nan 8.380 nan 0.000 0.424 308 I N 0.459 121.059 120.570 0.050 0.000 2.163 308 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 308 I C 1.797 178.014 176.117 0.168 0.000 1.085 308 I CA 1.020 62.373 61.300 0.088 0.000 1.347 308 I CB -0.262 37.766 38.000 0.046 0.000 1.044 308 I HN 0.144 nan 8.210 nan 0.000 0.408 309 I N 0.254 120.917 120.570 0.156 0.000 2.151 309 I HA -0.347 3.822 4.170 -0.001 0.000 0.243 309 I C 2.492 178.804 176.117 0.325 0.000 1.080 309 I CA 1.606 63.033 61.300 0.213 0.000 1.339 309 I CB -0.393 37.703 38.000 0.160 0.000 1.039 309 I HN 0.212 nan 8.210 nan 0.000 0.409 310 L N 0.337 121.753 121.223 0.322 0.000 1.976 310 L HA -0.249 4.090 4.340 -0.001 0.000 0.209 310 L C 2.900 180.128 176.870 0.596 0.000 1.071 310 L CA 1.633 56.756 54.840 0.472 0.000 0.746 310 L CB -0.797 41.498 42.059 0.394 0.000 0.890 310 L HN 0.281 nan 8.230 nan 0.000 0.432 311 A N -0.348 122.770 122.820 0.496 0.000 1.948 311 A HA -0.313 4.006 4.320 -0.001 0.000 0.220 311 A C 2.165 179.976 177.584 0.378 0.000 1.177 311 A CA 1.968 54.243 52.037 0.397 0.000 0.636 311 A CB -0.962 18.130 19.000 0.153 0.000 0.815 311 A HN 0.465 nan 8.150 nan 0.000 0.449 312 F N 0.405 120.477 119.950 0.204 0.000 2.075 312 F HA -0.138 4.389 4.527 -0.001 0.000 0.297 312 F C 1.994 177.870 175.800 0.128 0.000 1.113 312 F CA 1.839 59.920 58.000 0.136 0.000 1.218 312 F CB -0.203 38.849 39.000 0.087 0.000 0.984 312 F HN 0.138 nan 8.300 nan 0.000 0.472 313 L N -0.920 120.349 121.223 0.077 0.000 2.079 313 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 313 L C 2.269 178.970 176.870 -0.282 0.000 1.081 313 L CA 1.477 56.247 54.840 -0.117 0.000 0.752 313 L CB -0.754 41.319 42.059 0.024 0.000 0.896 313 L HN 0.193 nan 8.230 nan 0.000 0.433 314 F N -1.897 117.988 119.950 -0.107 0.000 2.569 314 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 314 F C 0.899 176.318 175.800 -0.635 0.000 1.115 314 F CA 0.179 57.972 58.000 -0.345 0.000 1.450 314 F CB 0.207 38.993 39.000 -0.356 0.000 1.107 314 F HN -0.168 nan 8.300 nan 0.000 0.563 315 F N 0.000 119.884 119.950 -0.109 0.000 2.286 315 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 315 F CA 0.000 57.907 58.000 -0.154 0.000 1.383 315 F CB 0.000 38.884 39.000 -0.193 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574