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 2qfx_1_D DATA FIRST_RESID 2 DATA SEQUENCE FSKIKVKQPV VELDGDEMTR IIWDKIKKKL ILPYLDVDLK YYDLSVESRD DATA SEQUENCE ATSDKITQDA AEAIKKYGVG IKCATITPDE ARVKEFNLHK MWKSPNGTIR DATA SEQUENCE NILGGTVFRE PIVIPRIPRL VPRWEKPIII GRHAHGDQYK ATDTLIPGPG DATA SEQUENCE SLELVYKPSD PTTAQPQTLK VYDYKGSGVA MAMYNTDESI EGFAHSSFKL DATA SEQUENCE AIDKKLNLFL STKNTILKKY DGRFKDIFQE VYEAQYKSKF EQLGIHYEHR DATA SEQUENCE LIDDMVAQMI KSKGGFIMAL KNYDGDVQSD IVAQGFGSLG LMTSILVTPD DATA SEQUENCE GKTFESEAAH GTVTRHYRKY QKGEETSTNS IASIFAWSRG LLKRGELDNT DATA SEQUENCE PALCKFANIL ESATLNTVQQ DGIMTKDLAL ACGNNERSAY VTTEEFLDAV DATA SEQUENCE EKRLQKEIKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.772 175.800 -0.046 0.000 0.967 2 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 2 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 3 S N 1.324 117.115 115.700 0.151 0.000 2.720 3 S HA 0.480 4.950 4.470 -0.000 0.000 0.278 3 S C -1.287 173.303 174.600 -0.017 0.000 1.172 3 S CA -0.668 57.482 58.200 -0.083 0.000 1.019 3 S CB 2.149 65.189 63.200 -0.266 0.000 1.049 3 S HN 0.293 nan 8.310 nan 0.000 0.483 4 K N 2.741 123.106 120.400 -0.059 0.000 2.174 4 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 4 K C -0.393 176.163 176.600 -0.074 0.000 1.015 4 K CA -0.514 55.729 56.287 -0.074 0.000 0.933 4 K CB 0.978 33.420 32.500 -0.097 0.000 1.025 4 K HN 0.648 nan 8.250 nan 0.000 0.463 5 I N 3.454 123.968 120.570 -0.093 0.000 2.352 5 I HA 0.072 4.242 4.170 -0.000 0.000 0.290 5 I C 0.332 176.403 176.117 -0.077 0.000 1.036 5 I CA -0.258 60.995 61.300 -0.079 0.000 1.336 5 I CB 0.529 38.471 38.000 -0.097 0.000 1.407 5 I HN 0.306 nan 8.210 nan 0.000 0.497 6 K N 5.204 125.574 120.400 -0.050 0.000 2.298 6 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 6 K C -0.757 175.828 176.600 -0.025 0.000 1.032 6 K CA -0.473 55.791 56.287 -0.039 0.000 0.958 6 K CB 1.539 34.021 32.500 -0.030 0.000 0.978 6 K HN 0.333 nan 8.250 nan 0.000 0.472 7 V N 4.674 124.577 119.914 -0.018 0.000 2.350 7 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 7 V C 1.275 177.373 176.094 0.007 0.000 1.028 7 V CA -0.412 61.888 62.300 0.001 0.000 0.860 7 V CB 1.113 32.942 31.823 0.011 0.000 0.990 7 V HN 0.800 nan 8.190 nan 0.000 0.453 8 K N 3.420 123.829 120.400 0.015 0.000 1.980 8 K HA -0.118 4.202 4.320 -0.000 0.000 0.229 8 K C 0.903 177.521 176.600 0.030 0.000 1.026 8 K CA 1.262 57.562 56.287 0.022 0.000 1.055 8 K CB -0.001 32.515 32.500 0.027 0.000 0.741 8 K HN 0.625 nan 8.250 nan 0.000 0.448 9 Q N 1.173 121.001 119.800 0.047 0.000 2.454 9 Q HA 0.135 4.475 4.340 -0.000 0.000 0.247 9 Q C -2.127 173.892 176.000 0.032 0.000 1.028 9 Q CA -1.350 54.493 55.803 0.067 0.000 0.910 9 Q CB 0.448 29.250 28.738 0.108 0.000 1.276 9 Q HN 0.390 nan 8.270 nan 0.000 0.489 10 P HA 0.207 nan 4.420 nan 0.000 0.276 10 P C -0.748 176.501 177.300 -0.086 0.000 1.244 10 P CA -0.345 62.686 63.100 -0.115 0.000 0.801 10 P CB 0.896 32.405 31.700 -0.319 0.000 1.006 11 V N 1.997 121.885 119.914 -0.044 0.000 2.448 11 V HA 0.171 4.291 4.120 -0.000 0.000 0.295 11 V C 0.274 176.392 176.094 0.039 0.000 1.025 11 V CA -0.814 61.503 62.300 0.028 0.000 0.859 11 V CB 2.007 33.882 31.823 0.086 0.000 0.988 11 V HN 0.256 nan 8.190 nan 0.000 0.431 12 V N 4.413 124.371 119.914 0.075 0.000 2.530 12 V HA 0.363 4.483 4.120 -0.000 0.000 0.282 12 V C 0.218 176.390 176.094 0.130 0.000 1.048 12 V CA -0.283 62.104 62.300 0.146 0.000 0.997 12 V CB 1.238 33.163 31.823 0.169 0.000 0.987 12 V HN 0.961 nan 8.190 nan 0.000 0.477 13 E N 5.526 125.852 120.200 0.211 0.000 2.185 13 E HA 0.476 4.826 4.350 -0.000 0.000 0.261 13 E C -1.459 175.233 176.600 0.154 0.000 0.879 13 E CA -0.709 55.819 56.400 0.213 0.000 0.756 13 E CB 1.458 31.404 29.700 0.412 0.000 1.152 13 E HN 0.718 nan 8.360 nan 0.000 0.416 14 L N 3.734 124.946 121.223 -0.019 0.000 2.277 14 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 14 L C 0.454 177.079 176.870 -0.408 0.000 1.028 14 L CA -0.993 53.735 54.840 -0.188 0.000 0.835 14 L CB 0.745 42.669 42.059 -0.225 0.000 1.215 14 L HN 0.500 nan 8.230 nan 0.000 0.425 15 D N 1.718 121.865 120.400 -0.423 0.000 2.384 15 D HA 0.463 5.103 4.640 -0.000 0.000 0.244 15 D C 0.236 176.247 176.300 -0.481 0.000 1.251 15 D CA 0.401 54.100 54.000 -0.501 0.000 0.961 15 D CB 2.103 42.813 40.800 -0.149 0.000 1.116 15 D HN 0.670 nan 8.370 nan 0.000 0.484 16 G N -0.061 108.477 108.800 -0.437 0.000 3.310 16 G HA2 0.314 4.274 3.960 -0.000 0.000 0.174 16 G HA3 0.314 4.274 3.960 -0.000 0.000 0.174 16 G C -0.987 173.783 174.900 -0.217 0.000 1.097 16 G CA -0.289 44.616 45.100 -0.326 0.000 0.795 16 G HN 0.519 nan 8.290 nan 0.000 0.670 17 D N -0.382 119.894 120.400 -0.206 0.000 2.566 17 D HA 0.391 5.031 4.640 -0.000 0.000 0.254 17 D C -0.051 176.097 176.300 -0.253 0.000 1.090 17 D CA -0.276 53.601 54.000 -0.205 0.000 1.034 17 D CB 2.268 42.935 40.800 -0.221 0.000 1.434 17 D HN 0.560 nan 8.370 nan 0.000 0.509 18 E N -0.481 119.448 120.200 -0.452 0.000 3.574 18 E HA -0.354 3.995 4.350 -0.000 0.000 0.379 18 E C 1.148 177.434 176.600 -0.522 0.000 1.582 18 E CA 1.171 56.958 56.400 -1.022 0.000 1.849 18 E CB -0.645 28.538 29.700 -0.862 0.000 1.717 18 E HN 0.362 nan 8.360 nan 0.000 0.433 19 M N 1.077 120.536 119.600 -0.236 0.000 2.106 19 M HA -0.162 4.318 4.480 -0.000 0.000 0.259 19 M C 2.337 178.670 176.300 0.055 0.000 1.068 19 M CA 2.941 58.275 55.300 0.056 0.000 1.100 19 M CB -0.730 31.951 32.600 0.136 0.000 1.351 19 M HN 0.615 nan 8.290 nan 0.000 0.404 20 T N -2.094 112.489 114.554 0.048 0.000 2.867 20 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 20 T C 1.892 176.692 174.700 0.167 0.000 1.057 20 T CA 1.447 63.633 62.100 0.142 0.000 1.136 20 T CB -0.613 68.326 68.868 0.117 0.000 0.874 20 T HN 0.550 nan 8.240 nan 0.000 0.466 21 R N 1.308 121.838 120.500 0.051 0.000 2.073 21 R HA -0.008 4.332 4.340 -0.000 0.000 0.234 21 R C 2.423 178.842 176.300 0.198 0.000 1.134 21 R CA 1.490 57.647 56.100 0.096 0.000 0.952 21 R CB -0.623 29.674 30.300 -0.005 0.000 0.850 21 R HN 0.441 nan 8.270 nan 0.000 0.433 22 I N 0.699 121.337 120.570 0.113 0.000 2.151 22 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 22 I C 2.404 178.621 176.117 0.166 0.000 1.080 22 I CA 1.570 62.931 61.300 0.103 0.000 1.339 22 I CB -0.329 37.650 38.000 -0.035 0.000 1.039 22 I HN 0.282 nan 8.210 nan 0.000 0.409 23 I N -0.345 120.344 120.570 0.198 0.000 2.226 23 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 23 I C 2.512 178.801 176.117 0.286 0.000 1.100 23 I CA 1.370 62.809 61.300 0.230 0.000 1.374 23 I CB -0.446 37.708 38.000 0.258 0.000 1.057 23 I HN 0.514 nan 8.210 nan 0.000 0.413 24 W N 2.276 123.677 121.300 0.169 0.000 2.321 24 W HA -0.308 4.352 4.660 -0.000 0.000 0.306 24 W C 2.165 178.793 176.519 0.182 0.000 1.217 24 W CA 2.232 59.723 57.345 0.243 0.000 1.257 24 W CB -0.323 29.288 29.460 0.253 0.000 1.145 24 W HN 0.241 nan 8.180 nan 0.000 0.509 25 D N 0.136 120.731 120.400 0.325 0.000 2.087 25 D HA -0.218 4.422 4.640 -0.000 0.000 0.192 25 D C 2.211 178.522 176.300 0.019 0.000 0.993 25 D CA 2.330 56.432 54.000 0.171 0.000 0.828 25 D CB -0.286 40.617 40.800 0.172 0.000 0.968 25 D HN 0.092 nan 8.370 nan 0.000 0.448 26 K N 0.060 120.484 120.400 0.039 0.000 2.160 26 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 26 K C 2.368 178.911 176.600 -0.095 0.000 1.047 26 K CA 0.811 57.093 56.287 -0.007 0.000 0.930 26 K CB -0.126 32.398 32.500 0.039 0.000 0.720 26 K HN 0.354 nan 8.250 nan 0.000 0.450 27 I N 2.091 122.564 120.570 -0.160 0.000 2.252 27 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 27 I C 2.534 178.322 176.117 -0.547 0.000 1.102 27 I CA 1.380 62.479 61.300 -0.335 0.000 1.385 27 I CB -0.350 37.393 38.000 -0.428 0.000 1.064 27 I HN 0.242 nan 8.210 nan 0.000 0.414 28 K N 1.005 121.012 120.400 -0.655 0.000 2.167 28 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 28 K C 1.979 178.379 176.600 -0.334 0.000 1.052 28 K CA 0.797 56.672 56.287 -0.686 0.000 0.956 28 K CB -0.080 32.023 32.500 -0.662 0.000 0.735 28 K HN 0.023 nan 8.250 nan 0.000 0.451 29 K N 1.682 121.954 120.400 -0.213 0.000 1.963 29 K HA -0.059 4.261 4.320 -0.000 0.000 0.216 29 K C 2.004 178.539 176.600 -0.110 0.000 1.045 29 K CA 2.044 58.254 56.287 -0.128 0.000 0.954 29 K CB -0.087 32.367 32.500 -0.076 0.000 0.732 29 K HN 0.133 nan 8.250 nan 0.000 0.442 30 K N 0.195 120.544 120.400 -0.084 0.000 2.057 30 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 30 K C 1.862 178.495 176.600 0.054 0.000 1.049 30 K CA 1.476 57.745 56.287 -0.030 0.000 0.931 30 K CB -0.102 32.381 32.500 -0.029 0.000 0.714 30 K HN 0.099 nan 8.250 nan 0.000 0.440 31 L N 0.064 121.281 121.223 -0.010 0.000 2.590 31 L HA 0.150 4.490 4.340 -0.000 0.000 0.227 31 L C 1.650 178.620 176.870 0.168 0.000 1.099 31 L CA -0.161 54.725 54.840 0.077 0.000 0.872 31 L CB 0.056 42.068 42.059 -0.079 0.000 1.088 31 L HN 0.078 nan 8.230 nan 0.000 0.479 32 I N -0.573 119.981 120.570 -0.027 0.000 3.393 32 I HA 0.005 4.175 4.170 -0.000 0.000 0.250 32 I C 2.250 178.316 176.117 -0.085 0.000 1.122 32 I CA 0.569 61.829 61.300 -0.068 0.000 1.484 32 I CB -0.692 37.053 38.000 -0.425 0.000 1.468 32 I HN 0.094 nan 8.210 nan 0.000 0.461 33 L N 1.537 122.669 121.223 -0.152 0.000 2.043 33 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 33 L C -0.444 176.316 176.870 -0.183 0.000 1.075 33 L CA 1.892 56.643 54.840 -0.148 0.000 0.752 33 L CB -1.982 39.992 42.059 -0.141 0.000 0.891 33 L HN 0.185 nan 8.230 nan 0.000 0.432 34 P HA -0.135 nan 4.420 nan 0.000 0.226 34 P C 0.444 177.347 177.300 -0.662 0.000 1.153 34 P CA 1.359 64.172 63.100 -0.477 0.000 0.777 34 P CB 0.038 31.353 31.700 -0.642 0.000 0.794 35 Y N -2.609 117.558 120.300 -0.222 0.000 2.471 35 Y HA 0.335 4.885 4.550 -0.000 0.000 0.249 35 Y C 0.845 176.487 175.900 -0.429 0.000 1.116 35 Y CA -0.300 57.605 58.100 -0.324 0.000 1.240 35 Y CB 0.369 38.549 38.460 -0.466 0.000 1.251 35 Y HN -0.225 nan 8.280 nan 0.000 0.527 36 L N 0.402 121.477 121.223 -0.245 0.000 2.381 36 L HA 0.409 4.748 4.340 -0.000 0.000 0.268 36 L C -1.180 175.610 176.870 -0.134 0.000 0.997 36 L CA -0.857 53.849 54.840 -0.225 0.000 0.818 36 L CB 2.193 44.102 42.059 -0.250 0.000 1.310 36 L HN -0.159 nan 8.230 nan 0.000 0.416 37 D N 2.461 122.800 120.400 -0.102 0.000 2.499 37 D HA 0.388 5.028 4.640 -0.000 0.000 0.225 37 D C -0.794 175.478 176.300 -0.047 0.000 1.124 37 D CA -0.216 53.742 54.000 -0.070 0.000 0.938 37 D CB 0.823 41.585 40.800 -0.062 0.000 1.014 37 D HN 0.236 nan 8.370 nan 0.000 0.517 38 V N 0.656 120.550 119.914 -0.034 0.000 2.628 38 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 38 V C -0.219 175.876 176.094 0.003 0.000 1.045 38 V CA -1.031 61.267 62.300 -0.002 0.000 0.905 38 V CB 1.997 33.840 31.823 0.034 0.000 0.997 38 V HN 0.200 nan 8.190 nan 0.000 0.436 39 D N 3.734 124.134 120.400 -0.000 0.000 2.479 39 D HA 0.360 5.000 4.640 -0.000 0.000 0.218 39 D C -0.324 175.972 176.300 -0.008 0.000 1.131 39 D CA -0.115 53.874 54.000 -0.017 0.000 0.916 39 D CB 0.353 41.127 40.800 -0.043 0.000 1.022 39 D HN 0.667 nan 8.370 nan 0.000 0.515 40 L N 4.245 125.491 121.223 0.038 0.000 2.295 40 L HA 0.251 4.591 4.340 -0.000 0.000 0.288 40 L C 0.754 177.670 176.870 0.077 0.000 1.079 40 L CA -0.580 54.320 54.840 0.101 0.000 0.830 40 L CB 0.627 42.803 42.059 0.194 0.000 1.200 40 L HN 0.035 nan 8.230 nan 0.000 0.438 41 K N 4.257 124.681 120.400 0.039 0.000 2.083 41 K HA 0.056 4.376 4.320 -0.000 0.000 0.246 41 K C -0.492 176.131 176.600 0.039 0.000 1.160 41 K CA -0.281 56.001 56.287 -0.009 0.000 1.060 41 K CB -0.269 32.222 32.500 -0.015 0.000 1.417 41 K HN 0.289 nan 8.250 nan 0.000 0.329 42 Y N 2.152 122.384 120.300 -0.113 0.000 2.569 42 Y HA -0.083 4.467 4.550 -0.000 0.000 0.332 42 Y C -0.738 175.016 175.900 -0.243 0.000 1.120 42 Y CA 0.256 58.319 58.100 -0.061 0.000 1.416 42 Y CB 0.196 38.649 38.460 -0.011 0.000 1.210 42 Y HN 0.323 nan 8.280 nan 0.000 0.528 43 Y N 4.951 124.938 120.300 -0.520 0.000 2.646 43 Y HA 0.166 4.716 4.550 -0.000 0.000 0.334 43 Y C -0.208 175.269 175.900 -0.705 0.000 1.004 43 Y CA -1.348 56.467 58.100 -0.476 0.000 1.301 43 Y CB 0.555 38.868 38.460 -0.244 0.000 1.093 43 Y HN 0.555 nan 8.280 nan 0.000 0.530 44 D N 3.666 123.673 120.400 -0.654 0.000 2.434 44 D HA 0.089 4.729 4.640 -0.000 0.000 0.252 44 D C 0.149 176.310 176.300 -0.231 0.000 1.185 44 D CA 0.640 54.384 54.000 -0.428 0.000 0.886 44 D CB 0.905 41.636 40.800 -0.116 0.000 1.148 44 D HN 0.625 nan 8.370 nan 0.000 0.483 45 L N 2.953 124.032 121.223 -0.240 0.000 3.066 45 L HA 0.104 4.444 4.340 -0.000 0.000 0.265 45 L C 0.968 177.708 176.870 -0.218 0.000 1.232 45 L CA -0.405 54.305 54.840 -0.218 0.000 1.031 45 L CB -0.061 41.858 42.059 -0.233 0.000 1.379 45 L HN 0.285 nan 8.230 nan 0.000 0.563 46 S N -0.491 115.095 115.700 -0.190 0.000 2.592 46 S HA 0.057 4.527 4.470 -0.000 0.000 0.256 46 S C 1.630 176.079 174.600 -0.251 0.000 1.369 46 S CA -0.226 57.853 58.200 -0.200 0.000 0.984 46 S CB 1.047 64.169 63.200 -0.131 0.000 0.919 46 S HN 0.092 nan 8.310 nan 0.000 0.576 47 V N -0.580 119.123 119.914 -0.352 0.000 2.295 47 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 47 V C 2.320 178.251 176.094 -0.270 0.000 1.049 47 V CA 1.987 64.049 62.300 -0.397 0.000 1.024 47 V CB -1.772 29.595 31.823 -0.760 0.000 0.648 47 V HN 0.837 nan 8.190 nan 0.000 0.447 48 E N 1.309 121.389 120.200 -0.200 0.000 2.058 48 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 48 E C 2.455 179.003 176.600 -0.086 0.000 0.997 48 E CA 1.862 58.225 56.400 -0.062 0.000 0.801 48 E CB -0.545 29.169 29.700 0.024 0.000 0.746 48 E HN 0.628 nan 8.360 nan 0.000 0.450 49 S N 0.143 115.777 115.700 -0.110 0.000 2.344 49 S HA -0.173 4.297 4.470 -0.000 0.000 0.217 49 S C 1.966 176.453 174.600 -0.187 0.000 1.033 49 S CA 1.268 59.401 58.200 -0.112 0.000 1.017 49 S CB -0.106 63.031 63.200 -0.105 0.000 0.941 49 S HN 0.111 nan 8.310 nan 0.000 0.430 50 R N 0.405 120.748 120.500 -0.261 0.000 2.139 50 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 50 R C 2.091 178.012 176.300 -0.632 0.000 1.145 50 R CA 1.734 57.590 56.100 -0.407 0.000 0.976 50 R CB -0.464 29.588 30.300 -0.413 0.000 0.866 50 R HN 0.550 nan 8.270 nan 0.000 0.449 51 D N 0.030 120.154 120.400 -0.460 0.000 2.075 51 D HA -0.090 4.550 4.640 -0.000 0.000 0.196 51 D C 1.683 177.865 176.300 -0.197 0.000 0.985 51 D CA 1.658 55.453 54.000 -0.342 0.000 0.834 51 D CB -0.129 40.693 40.800 0.037 0.000 0.987 51 D HN 0.180 nan 8.370 nan 0.000 0.452 52 A N -0.922 121.842 122.820 -0.093 0.000 2.125 52 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 52 A C 2.166 179.697 177.584 -0.089 0.000 1.156 52 A CA 2.005 54.014 52.037 -0.047 0.000 0.671 52 A CB -0.731 18.260 19.000 -0.015 0.000 0.794 52 A HN 0.362 nan 8.150 nan 0.000 0.459 53 T N -1.561 112.891 114.554 -0.169 0.000 3.069 53 T HA 0.206 4.556 4.350 -0.000 0.000 0.252 53 T C 0.395 174.963 174.700 -0.220 0.000 1.053 53 T CA 0.918 62.925 62.100 -0.154 0.000 0.964 53 T CB -0.598 68.185 68.868 -0.142 0.000 1.005 53 T HN 0.480 nan 8.240 nan 0.000 0.532 54 S N 1.844 117.323 115.700 -0.367 0.000 3.631 54 S HA -0.199 4.271 4.470 -0.000 0.000 0.366 54 S C 0.489 174.727 174.600 -0.603 0.000 0.993 54 S CA 1.008 58.895 58.200 -0.522 0.000 1.167 54 S CB -1.976 61.226 63.200 0.004 0.000 0.909 54 S HN 0.941 nan 8.310 nan 0.000 0.478 55 D N -0.897 119.017 120.400 -0.810 0.000 3.077 55 D HA -0.231 4.409 4.640 -0.000 0.000 0.217 55 D C 0.891 177.068 176.300 -0.204 0.000 1.162 55 D CA 2.163 55.884 54.000 -0.465 0.000 0.943 55 D CB -0.622 40.028 40.800 -0.250 0.000 1.122 55 D HN 0.748 nan 8.370 nan 0.000 0.413 56 K N -0.182 120.116 120.400 -0.171 0.000 2.103 56 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 56 K C 2.226 178.783 176.600 -0.072 0.000 1.052 56 K CA 1.069 57.307 56.287 -0.082 0.000 0.945 56 K CB 0.033 32.502 32.500 -0.052 0.000 0.722 56 K HN 0.397 nan 8.250 nan 0.000 0.443 57 I N 1.457 121.973 120.570 -0.091 0.000 2.194 57 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 57 I C 1.789 177.852 176.117 -0.090 0.000 1.093 57 I CA 1.527 62.802 61.300 -0.042 0.000 1.355 57 I CB -0.102 37.862 38.000 -0.058 0.000 1.046 57 I HN 0.173 nan 8.210 nan 0.000 0.413 58 T N 0.429 114.900 114.554 -0.138 0.000 2.665 58 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 58 T C 1.884 176.492 174.700 -0.152 0.000 1.035 58 T CA 1.409 63.415 62.100 -0.158 0.000 1.151 58 T CB -0.273 68.513 68.868 -0.138 0.000 0.862 58 T HN 0.393 nan 8.240 nan 0.000 0.438 59 Q N 0.861 120.598 119.800 -0.105 0.000 2.061 59 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 59 Q C 2.207 178.143 176.000 -0.108 0.000 0.984 59 Q CA 1.489 57.243 55.803 -0.082 0.000 0.846 59 Q CB -0.497 28.216 28.738 -0.041 0.000 0.902 59 Q HN 0.581 nan 8.270 nan 0.000 0.421 60 D N 0.215 120.557 120.400 -0.097 0.000 2.084 60 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 60 D C 1.757 177.851 176.300 -0.342 0.000 0.990 60 D CA 1.449 55.401 54.000 -0.081 0.000 0.826 60 D CB -0.230 40.626 40.800 0.093 0.000 0.971 60 D HN 0.239 nan 8.370 nan 0.000 0.453 61 A N 1.423 123.843 122.820 -0.666 0.000 1.917 61 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 61 A C 2.351 179.599 177.584 -0.561 0.000 1.182 61 A CA 2.646 53.965 52.037 -1.197 0.000 0.633 61 A CB -0.758 17.752 19.000 -0.816 0.000 0.819 61 A HN 0.272 nan 8.150 nan 0.000 0.448 62 A N -0.427 122.202 122.820 -0.319 0.000 1.845 62 A HA -0.188 4.131 4.320 -0.000 0.000 0.215 62 A C 1.939 179.443 177.584 -0.133 0.000 1.195 62 A CA 1.762 53.688 52.037 -0.185 0.000 0.616 62 A CB -0.666 18.258 19.000 -0.128 0.000 0.832 62 A HN 0.597 nan 8.150 nan 0.000 0.443 63 E N -0.373 119.758 120.200 -0.114 0.000 2.153 63 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 63 E C 2.242 178.811 176.600 -0.051 0.000 0.988 63 E CA 0.827 57.186 56.400 -0.069 0.000 0.811 63 E CB -0.279 29.392 29.700 -0.048 0.000 0.746 63 E HN 0.618 nan 8.360 nan 0.000 0.466 64 A N 1.230 124.017 122.820 -0.055 0.000 1.851 64 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 64 A C 2.171 179.843 177.584 0.146 0.000 1.195 64 A CA 1.474 53.572 52.037 0.101 0.000 0.622 64 A CB -0.761 18.292 19.000 0.088 0.000 0.831 64 A HN 0.186 nan 8.150 nan 0.000 0.444 65 I N -0.637 119.960 120.570 0.046 0.000 2.151 65 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 65 I C 2.574 178.724 176.117 0.056 0.000 1.080 65 I CA 2.002 63.347 61.300 0.074 0.000 1.339 65 I CB -0.400 37.600 38.000 -0.000 0.000 1.039 65 I HN 0.383 nan 8.210 nan 0.000 0.409 66 K N 1.156 121.554 120.400 -0.004 0.000 2.089 66 K HA -0.288 4.032 4.320 -0.000 0.000 0.210 66 K C 2.200 178.777 176.600 -0.037 0.000 1.048 66 K CA 1.876 58.149 56.287 -0.024 0.000 0.926 66 K CB -0.053 32.421 32.500 -0.043 0.000 0.714 66 K HN 0.214 nan 8.250 nan 0.000 0.448 67 K N -0.385 119.964 120.400 -0.085 0.000 1.975 67 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 67 K C 2.043 178.521 176.600 -0.203 0.000 1.041 67 K CA 1.604 57.759 56.287 -0.221 0.000 0.942 67 K CB -0.276 31.953 32.500 -0.451 0.000 0.729 67 K HN 0.141 nan 8.250 nan 0.000 0.439 68 Y N -0.507 119.825 120.300 0.052 0.000 2.421 68 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 68 Y C 1.804 177.749 175.900 0.076 0.000 1.136 68 Y CA 0.874 59.012 58.100 0.064 0.000 1.255 68 Y CB 0.204 38.709 38.460 0.075 0.000 0.991 68 Y HN 0.616 nan 8.280 nan 0.000 0.552 69 G N -0.899 108.025 108.800 0.207 0.000 2.313 69 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 69 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 69 G C -0.261 174.788 174.900 0.249 0.000 1.023 69 G CA -0.049 45.175 45.100 0.207 0.000 0.626 69 G HN 0.102 nan 8.290 nan 0.000 0.503 70 V N 1.053 121.089 119.914 0.203 0.000 2.686 70 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 70 V C 0.487 176.648 176.094 0.111 0.000 1.065 70 V CA 0.017 62.414 62.300 0.161 0.000 0.894 70 V CB 1.609 33.487 31.823 0.092 0.000 1.004 70 V HN 1.116 nan 8.190 nan 0.000 0.424 71 G N 3.761 112.609 108.800 0.080 0.000 2.498 71 G HA2 0.853 4.813 3.960 -0.000 0.000 0.312 71 G HA3 0.853 4.813 3.960 -0.000 0.000 0.312 71 G C -1.363 173.522 174.900 -0.026 0.000 1.230 71 G CA -0.617 44.498 45.100 0.025 0.000 0.968 71 G HN 0.587 nan 8.290 nan 0.000 0.481 72 I N 0.763 121.287 120.570 -0.077 0.000 2.500 72 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 72 I C -0.501 175.565 176.117 -0.086 0.000 1.063 72 I CA -0.637 60.578 61.300 -0.141 0.000 1.062 72 I CB 2.407 40.143 38.000 -0.440 0.000 1.223 72 I HN 0.310 nan 8.210 nan 0.000 0.435 73 K N 5.836 126.160 120.400 -0.126 0.000 2.244 73 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 73 K C -0.746 175.513 176.600 -0.570 0.000 0.951 73 K CA -0.425 55.666 56.287 -0.327 0.000 0.826 73 K CB 2.029 34.385 32.500 -0.239 0.000 1.108 73 K HN 0.733 nan 8.250 nan 0.000 0.433 74 C N 3.256 121.881 119.300 -1.125 0.000 2.580 74 C HA 0.597 5.057 4.460 -0.000 0.000 0.371 74 C C 0.532 175.233 174.990 -0.483 0.000 1.308 74 C CA -0.436 57.939 59.018 -1.071 0.000 2.428 74 C CB -0.137 26.715 27.740 -1.479 0.000 2.529 74 C HN 0.887 nan 8.230 nan 0.000 0.657 75 A N 3.657 126.306 122.820 -0.284 0.000 2.450 75 A HA 0.540 4.860 4.320 -0.000 0.000 0.255 75 A C 0.525 177.991 177.584 -0.196 0.000 1.096 75 A CA 0.359 52.274 52.037 -0.202 0.000 0.778 75 A CB -0.036 18.894 19.000 -0.118 0.000 1.031 75 A HN 1.132 nan 8.150 nan 0.000 0.494 76 T N 0.273 114.719 114.554 -0.179 0.000 2.940 76 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 76 T C -0.097 174.528 174.700 -0.124 0.000 1.033 76 T CA -0.616 61.381 62.100 -0.171 0.000 1.033 76 T CB 0.936 69.695 68.868 -0.182 0.000 1.079 76 T HN 0.383 nan 8.240 nan 0.000 0.496 77 I N 2.304 122.792 120.570 -0.138 0.000 2.337 77 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 77 I C 0.453 176.535 176.117 -0.059 0.000 1.046 77 I CA -0.354 60.889 61.300 -0.096 0.000 1.324 77 I CB 0.813 38.724 38.000 -0.148 0.000 1.409 77 I HN 0.686 nan 8.210 nan 0.000 0.494 78 T N 8.653 123.199 114.554 -0.013 0.000 2.749 78 T HA 0.244 4.594 4.350 -0.000 0.000 0.295 78 T C -2.180 172.546 174.700 0.044 0.000 0.936 78 T CA -0.939 61.173 62.100 0.020 0.000 1.060 78 T CB 0.667 69.552 68.868 0.029 0.000 0.904 78 T HN 0.412 nan 8.240 nan 0.000 0.500 79 P HA 0.284 nan 4.420 nan 0.000 0.286 79 P C -0.878 176.456 177.300 0.056 0.000 1.269 79 P CA -0.496 62.656 63.100 0.087 0.000 0.787 79 P CB 1.077 32.859 31.700 0.137 0.000 0.920 80 D N 1.218 121.653 120.400 0.058 0.000 2.621 80 D HA 0.099 4.739 4.640 -0.000 0.000 0.255 80 D C 0.768 177.086 176.300 0.029 0.000 1.122 80 D CA -0.676 53.343 54.000 0.031 0.000 1.096 80 D CB 1.272 42.092 40.800 0.033 0.000 1.282 80 D HN 0.360 nan 8.370 nan 0.000 0.619 81 E N -0.206 120.000 120.200 0.010 0.000 2.097 81 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 81 E C 1.950 178.567 176.600 0.030 0.000 1.000 81 E CA 1.598 58.002 56.400 0.007 0.000 0.804 81 E CB -0.277 29.421 29.700 -0.004 0.000 0.740 81 E HN 0.540 nan 8.360 nan 0.000 0.454 82 A N 1.160 124.003 122.820 0.039 0.000 1.940 82 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 82 A C 2.116 179.748 177.584 0.080 0.000 1.176 82 A CA 1.238 53.304 52.037 0.049 0.000 0.631 82 A CB -0.362 18.667 19.000 0.048 0.000 0.814 82 A HN 0.110 nan 8.150 nan 0.000 0.446 83 R N -0.524 120.049 120.500 0.122 0.000 2.057 83 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 83 R C 2.178 178.632 176.300 0.258 0.000 1.136 83 R CA 1.372 57.611 56.100 0.232 0.000 0.952 83 R CB -1.524 28.923 30.300 0.245 0.000 0.848 83 R HN 0.390 nan 8.270 nan 0.000 0.430 84 V N 2.054 122.069 119.914 0.168 0.000 2.363 84 V HA -0.315 3.805 4.120 -0.000 0.000 0.254 84 V C 2.555 178.725 176.094 0.127 0.000 1.074 84 V CA 2.118 64.502 62.300 0.140 0.000 1.069 84 V CB -0.512 31.334 31.823 0.039 0.000 0.659 84 V HN 0.365 nan 8.190 nan 0.000 0.455 85 K N -0.219 120.231 120.400 0.083 0.000 2.025 85 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 85 K C 2.282 178.903 176.600 0.034 0.000 1.049 85 K CA 1.752 58.069 56.287 0.050 0.000 0.933 85 K CB -0.160 32.355 32.500 0.026 0.000 0.714 85 K HN 0.601 nan 8.250 nan 0.000 0.438 86 E N -0.259 119.943 120.200 0.004 0.000 2.021 86 E HA -0.215 4.135 4.350 -0.000 0.000 0.200 86 E C 1.536 178.004 176.600 -0.221 0.000 1.015 86 E CA 1.843 58.143 56.400 -0.167 0.000 0.824 86 E CB -0.150 29.357 29.700 -0.322 0.000 0.762 86 E HN 0.335 nan 8.360 nan 0.000 0.454 87 F N 0.254 120.250 119.950 0.078 0.000 2.780 87 F HA 0.146 4.673 4.527 -0.000 0.000 0.299 87 F C 1.094 176.949 175.800 0.092 0.000 1.146 87 F CA 0.368 58.420 58.000 0.087 0.000 1.428 87 F CB 0.040 39.096 39.000 0.095 0.000 1.115 87 F HN 0.077 nan 8.300 nan 0.000 0.583 88 N N 1.507 120.338 118.700 0.219 0.000 2.754 88 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 88 N C -0.242 175.391 175.510 0.206 0.000 1.093 88 N CA 0.149 53.298 53.050 0.165 0.000 0.699 88 N CB -1.225 37.339 38.487 0.128 0.000 1.016 88 N HN 0.234 nan 8.380 nan 0.000 0.552 89 L N -0.074 121.299 121.223 0.250 0.000 2.483 89 L HA -0.032 4.308 4.340 -0.000 0.000 0.277 89 L C 2.158 179.174 176.870 0.244 0.000 1.248 89 L CA 0.105 55.128 54.840 0.306 0.000 0.825 89 L CB 0.077 42.343 42.059 0.345 0.000 1.096 89 L HN 0.272 nan 8.230 nan 0.000 0.512 90 H N 0.462 119.674 119.070 0.237 0.000 2.317 90 H HA 0.139 4.695 4.556 -0.000 0.000 0.304 90 H C 0.542 175.769 175.328 -0.168 0.000 1.067 90 H CA 1.373 57.480 56.048 0.098 0.000 1.352 90 H CB 0.426 30.341 29.762 0.255 0.000 1.398 90 H HN 0.451 nan 8.280 nan 0.000 0.510 91 K N -0.623 119.331 120.400 -0.744 0.000 2.296 91 K HA 0.309 4.629 4.320 -0.000 0.000 0.243 91 K C -0.748 175.335 176.600 -0.862 0.000 1.082 91 K CA -1.113 54.532 56.287 -1.071 0.000 0.929 91 K CB 1.523 33.068 32.500 -1.592 0.000 1.353 91 K HN 0.084 nan 8.250 nan 0.000 0.536 92 M N 2.132 121.317 119.600 -0.693 0.000 2.999 92 M HA 0.232 4.712 4.480 -0.000 0.000 0.206 92 M C -1.627 174.502 176.300 -0.285 0.000 1.111 92 M CA -0.635 54.459 55.300 -0.344 0.000 0.946 92 M CB 0.278 32.761 32.600 -0.196 0.000 1.330 92 M HN 0.378 nan 8.290 nan 0.000 0.533 93 W N 2.450 123.738 121.300 -0.019 0.000 2.345 93 W HA -0.007 4.653 4.660 -0.000 0.000 0.346 93 W C 0.528 177.035 176.519 -0.021 0.000 1.243 93 W CA -0.005 57.329 57.345 -0.018 0.000 1.327 93 W CB 0.081 29.528 29.460 -0.021 0.000 1.187 93 W HN 0.322 nan 8.180 nan 0.000 0.588 94 K N 1.225 121.756 120.400 0.218 0.000 2.149 94 K HA 0.204 4.524 4.320 -0.000 0.000 0.245 94 K C 0.444 177.106 176.600 0.102 0.000 1.024 94 K CA -0.649 55.708 56.287 0.117 0.000 0.899 94 K CB 0.506 33.062 32.500 0.094 0.000 1.038 94 K HN 0.432 nan 8.250 nan 0.000 0.496 95 S N 1.882 117.621 115.700 0.065 0.000 2.510 95 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 95 S C -1.487 173.118 174.600 0.008 0.000 1.284 95 S CA -1.345 56.876 58.200 0.036 0.000 1.059 95 S CB 0.495 63.721 63.200 0.044 0.000 0.901 95 S HN 0.355 nan 8.310 nan 0.000 0.491 96 P HA -0.107 nan 4.420 nan 0.000 0.221 96 P C 0.725 177.981 177.300 -0.073 0.000 1.145 96 P CA 1.051 64.112 63.100 -0.064 0.000 0.795 96 P CB -0.034 31.601 31.700 -0.109 0.000 0.775 97 N N -0.184 118.475 118.700 -0.068 0.000 2.354 97 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 97 N C 2.037 177.507 175.510 -0.068 0.000 1.021 97 N CA 1.280 54.280 53.050 -0.084 0.000 0.887 97 N CB -0.503 37.926 38.487 -0.096 0.000 0.974 97 N HN 0.226 nan 8.380 nan 0.000 0.437 98 G N 0.795 109.582 108.800 -0.022 0.000 2.396 98 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.214 98 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.214 98 G C 1.600 176.502 174.900 0.002 0.000 1.166 98 G CA 0.878 45.984 45.100 0.010 0.000 0.793 98 G HN 0.188 nan 8.290 nan 0.000 0.533 99 T N 1.696 116.249 114.554 -0.001 0.000 2.652 99 T HA -0.107 4.242 4.350 -0.000 0.000 0.267 99 T C 2.391 177.076 174.700 -0.025 0.000 1.039 99 T CA 1.262 63.360 62.100 -0.003 0.000 1.153 99 T CB -0.217 68.643 68.868 -0.013 0.000 0.863 99 T HN 0.231 nan 8.240 nan 0.000 0.428 100 I N 0.629 121.167 120.570 -0.054 0.000 2.179 100 I HA -0.182 3.988 4.170 -0.000 0.000 0.242 100 I C 2.814 178.897 176.117 -0.057 0.000 1.088 100 I CA 1.420 62.679 61.300 -0.069 0.000 1.357 100 I CB -0.380 37.563 38.000 -0.094 0.000 1.051 100 I HN 0.116 nan 8.210 nan 0.000 0.409 101 R N 0.512 120.975 120.500 -0.063 0.000 2.120 101 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 101 R C 2.171 178.456 176.300 -0.024 0.000 1.123 101 R CA 1.559 57.618 56.100 -0.068 0.000 0.975 101 R CB -0.600 29.631 30.300 -0.114 0.000 0.866 101 R HN 0.525 nan 8.270 nan 0.000 0.446 102 N N 1.046 119.752 118.700 0.010 0.000 2.106 102 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 102 N C 1.814 177.357 175.510 0.056 0.000 1.029 102 N CA 1.050 54.151 53.050 0.085 0.000 0.848 102 N CB 0.046 38.585 38.487 0.088 0.000 1.007 102 N HN 0.138 nan 8.380 nan 0.000 0.423 103 I N 0.974 121.553 120.570 0.015 0.000 2.286 103 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 103 I C 1.833 177.935 176.117 -0.024 0.000 1.115 103 I CA 0.927 62.224 61.300 -0.005 0.000 1.392 103 I CB -0.031 37.956 38.000 -0.022 0.000 1.065 103 I HN 0.224 nan 8.210 nan 0.000 0.418 104 L N -0.297 120.906 121.223 -0.034 0.000 2.298 104 L HA 0.324 4.664 4.340 -0.000 0.000 0.209 104 L C 1.295 178.134 176.870 -0.051 0.000 1.084 104 L CA 0.279 55.092 54.840 -0.046 0.000 0.816 104 L CB -0.900 41.128 42.059 -0.051 0.000 0.967 104 L HN 0.358 nan 8.230 nan 0.000 0.460 105 G N -0.002 108.771 108.800 -0.043 0.000 2.915 105 G HA2 0.157 4.117 3.960 -0.000 0.000 0.337 105 G HA3 0.157 4.117 3.960 -0.000 0.000 0.337 105 G C 0.208 175.085 174.900 -0.039 0.000 1.477 105 G CA -0.213 44.859 45.100 -0.046 0.000 0.916 105 G HN 0.870 nan 8.290 nan 0.000 0.550 106 G N -2.165 106.636 108.800 0.001 0.000 2.466 106 G HA2 0.473 4.433 3.960 -0.000 0.000 0.316 106 G HA3 0.473 4.433 3.960 -0.000 0.000 0.316 106 G C -0.196 174.694 174.900 -0.017 0.000 1.270 106 G CA 0.401 45.514 45.100 0.021 0.000 0.982 106 G HN 2.126 nan 8.290 nan 0.000 0.506 107 T N 0.159 114.671 114.554 -0.069 0.000 2.837 107 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 107 T C 0.191 174.650 174.700 -0.402 0.000 0.984 107 T CA -0.307 61.625 62.100 -0.280 0.000 1.049 107 T CB 1.802 70.418 68.868 -0.419 0.000 0.947 107 T HN 1.029 nan 8.240 nan 0.000 0.472 108 V N 4.452 124.130 119.914 -0.393 0.000 2.311 108 V HA 0.374 4.494 4.120 -0.000 0.000 0.275 108 V C -0.633 175.299 176.094 -0.270 0.000 1.022 108 V CA -0.787 61.364 62.300 -0.249 0.000 0.830 108 V CB -0.270 31.445 31.823 -0.179 0.000 1.012 108 V HN 0.730 nan 8.190 nan 0.000 0.452 109 F N 4.523 124.497 119.950 0.040 0.000 2.404 109 F HA 0.657 5.184 4.527 -0.000 0.000 0.345 109 F C 0.824 176.629 175.800 0.008 0.000 1.110 109 F CA -0.364 57.661 58.000 0.041 0.000 1.130 109 F CB 0.979 40.013 39.000 0.057 0.000 1.129 109 F HN 0.308 nan 8.300 nan 0.000 0.500 110 R N 2.501 123.097 120.500 0.160 0.000 2.621 110 R HA 0.552 4.892 4.340 -0.000 0.000 0.284 110 R C -1.239 175.055 176.300 -0.010 0.000 0.998 110 R CA -1.053 55.079 56.100 0.052 0.000 0.895 110 R CB 2.827 33.128 30.300 0.002 0.000 1.195 110 R HN 0.801 nan 8.270 nan 0.000 0.450 111 E N 2.186 122.347 120.200 -0.065 0.000 2.392 111 E HA 0.476 4.826 4.350 -0.000 0.000 0.279 111 E C -2.926 173.532 176.600 -0.236 0.000 0.964 111 E CA -2.304 53.988 56.400 -0.180 0.000 0.777 111 E CB 2.648 32.240 29.700 -0.180 0.000 1.249 111 E HN 0.155 nan 8.360 nan 0.000 0.449 112 P HA 0.133 nan 4.420 nan 0.000 0.272 112 P C -0.329 176.787 177.300 -0.307 0.000 1.240 112 P CA -0.166 62.692 63.100 -0.403 0.000 0.791 112 P CB 0.858 32.089 31.700 -0.783 0.000 0.978 113 I N 1.281 121.694 120.570 -0.262 0.000 2.328 113 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 113 I C 0.059 176.073 176.117 -0.173 0.000 1.012 113 I CA -1.005 60.127 61.300 -0.281 0.000 1.195 113 I CB 1.490 39.171 38.000 -0.531 0.000 1.350 113 I HN -0.016 nan 8.210 nan 0.000 0.464 114 V N 8.025 127.878 119.914 -0.102 0.000 2.408 114 V HA 0.299 4.419 4.120 -0.000 0.000 0.267 114 V C 0.285 176.384 176.094 0.007 0.000 1.047 114 V CA -0.155 62.134 62.300 -0.019 0.000 0.937 114 V CB 1.031 32.863 31.823 0.016 0.000 0.999 114 V HN 0.475 nan 8.190 nan 0.000 0.472 115 I N 7.689 128.271 120.570 0.020 0.000 2.371 115 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 115 I C -1.491 174.652 176.117 0.043 0.000 1.031 115 I CA -1.843 59.477 61.300 0.032 0.000 1.180 115 I CB 1.810 39.825 38.000 0.025 0.000 1.336 115 I HN 0.419 nan 8.210 nan 0.000 0.467 116 P HA -0.255 nan 4.420 nan 0.000 0.219 116 P C 1.610 178.933 177.300 0.039 0.000 1.158 116 P CA 1.457 64.583 63.100 0.044 0.000 0.895 116 P CB 0.072 31.796 31.700 0.040 0.000 0.792 117 R N -0.868 119.654 120.500 0.037 0.000 2.241 117 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 117 R C 0.330 176.648 176.300 0.030 0.000 1.101 117 R CA 0.791 56.911 56.100 0.034 0.000 0.995 117 R CB -0.274 30.049 30.300 0.037 0.000 0.870 117 R HN 0.085 nan 8.270 nan 0.000 0.463 118 I N 2.847 123.436 120.570 0.032 0.000 2.321 118 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 118 I C -2.171 173.966 176.117 0.034 0.000 0.998 118 I CA -3.222 58.095 61.300 0.027 0.000 1.227 118 I CB 0.956 38.969 38.000 0.022 0.000 1.368 118 I HN -0.036 nan 8.210 nan 0.000 0.466 119 P HA 0.464 nan 4.420 nan 0.000 0.276 119 P C -0.684 176.622 177.300 0.009 0.000 1.252 119 P CA -0.648 62.459 63.100 0.011 0.000 0.802 119 P CB 0.776 32.473 31.700 -0.005 0.000 1.035 120 R N 0.177 120.667 120.500 -0.015 0.000 2.720 120 R HA 0.456 4.796 4.340 -0.000 0.000 0.272 120 R C 1.112 177.343 176.300 -0.115 0.000 0.991 120 R CA -0.764 55.309 56.100 -0.045 0.000 1.010 120 R CB 0.599 30.851 30.300 -0.080 0.000 1.141 120 R HN 0.342 nan 8.270 nan 0.000 0.494 121 L N 0.681 121.817 121.223 -0.145 0.000 2.395 121 L HA 0.085 4.425 4.340 -0.000 0.000 0.218 121 L C 0.168 176.848 176.870 -0.316 0.000 1.130 121 L CA 0.606 55.337 54.840 -0.181 0.000 0.826 121 L CB 0.375 42.349 42.059 -0.141 0.000 0.941 121 L HN 0.291 nan 8.230 nan 0.000 0.451 122 V N 0.486 120.103 119.914 -0.496 0.000 2.260 122 V HA 0.178 4.298 4.120 -0.000 0.000 0.263 122 V C -1.506 174.239 176.094 -0.581 0.000 1.036 122 V CA -0.920 60.916 62.300 -0.774 0.000 0.874 122 V CB 0.934 31.717 31.823 -1.732 0.000 1.116 122 V HN -0.001 nan 8.190 nan 0.000 0.454 123 P HA -0.229 nan 4.420 nan 0.000 0.219 123 P C 1.704 178.918 177.300 -0.144 0.000 1.153 123 P CA 1.462 64.450 63.100 -0.186 0.000 0.865 123 P CB 0.211 31.826 31.700 -0.142 0.000 0.788 124 R N -1.997 118.389 120.500 -0.190 0.000 2.148 124 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 124 R C 0.242 176.587 176.300 0.074 0.000 1.088 124 R CA 0.294 56.356 56.100 -0.063 0.000 0.985 124 R CB -0.123 30.140 30.300 -0.062 0.000 0.880 124 R HN 0.148 nan 8.270 nan 0.000 0.451 125 W N 1.738 122.930 121.300 -0.180 0.000 2.253 125 W HA 0.049 4.709 4.660 -0.000 0.000 0.322 125 W C 0.929 177.360 176.519 -0.147 0.000 1.342 125 W CA -0.430 56.769 57.345 -0.244 0.000 1.218 125 W CB 0.391 29.451 29.460 -0.667 0.000 1.205 125 W HN 0.305 nan 8.180 nan 0.000 0.551 126 E N 0.507 120.815 120.200 0.180 0.000 2.603 126 E HA 0.107 4.457 4.350 -0.000 0.000 0.218 126 E C -0.019 176.680 176.600 0.164 0.000 0.878 126 E CA -0.280 56.209 56.400 0.148 0.000 1.348 126 E CB 0.525 30.286 29.700 0.102 0.000 1.318 126 E HN 0.265 nan 8.360 nan 0.000 0.673 127 K N 1.913 122.408 120.400 0.158 0.000 2.270 127 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 127 K C -2.768 173.907 176.600 0.124 0.000 0.936 127 K CA -2.705 53.646 56.287 0.108 0.000 0.809 127 K CB 1.755 34.291 32.500 0.060 0.000 1.131 127 K HN -0.211 nan 8.250 nan 0.000 0.427 128 P HA -0.000 nan 4.420 nan 0.000 0.266 128 P C -0.845 176.300 177.300 -0.259 0.000 1.195 128 P CA 0.278 63.286 63.100 -0.153 0.000 0.768 128 P CB 0.414 31.979 31.700 -0.225 0.000 0.838 129 I N 3.848 124.195 120.570 -0.372 0.000 2.339 129 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 129 I C 0.220 176.134 176.117 -0.340 0.000 0.994 129 I CA -0.498 60.493 61.300 -0.514 0.000 1.191 129 I CB 0.777 38.432 38.000 -0.574 0.000 1.343 129 I HN 0.138 nan 8.210 nan 0.000 0.458 130 I N 6.690 127.128 120.570 -0.220 0.000 2.412 130 I HA 0.356 4.526 4.170 -0.000 0.000 0.296 130 I C -0.423 175.723 176.117 0.049 0.000 0.987 130 I CA -0.750 60.511 61.300 -0.064 0.000 1.180 130 I CB 1.684 39.682 38.000 -0.003 0.000 1.340 130 I HN 0.288 nan 8.210 nan 0.000 0.455 131 I N 4.943 125.558 120.570 0.076 0.000 2.330 131 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 131 I C 0.694 176.908 176.117 0.162 0.000 1.001 131 I CA -0.293 61.071 61.300 0.105 0.000 1.193 131 I CB 1.077 39.096 38.000 0.033 0.000 1.345 131 I HN 0.626 nan 8.210 nan 0.000 0.461 132 G N 6.756 115.681 108.800 0.208 0.000 2.696 132 G HA2 0.289 4.249 3.960 -0.000 0.000 0.329 132 G HA3 0.289 4.249 3.960 -0.000 0.000 0.329 132 G C 0.186 175.171 174.900 0.142 0.000 0.973 132 G CA -0.595 44.589 45.100 0.139 0.000 1.257 132 G HN 0.587 nan 8.290 nan 0.000 0.456 133 R N 2.169 122.615 120.500 -0.091 0.000 2.234 133 R HA 0.153 4.493 4.340 -0.000 0.000 0.324 133 R C -0.288 175.782 176.300 -0.384 0.000 1.054 133 R CA -0.656 55.344 56.100 -0.167 0.000 0.912 133 R CB 0.259 30.454 30.300 -0.176 0.000 1.030 133 R HN 0.672 nan 8.270 nan 0.000 0.455 134 H N 3.086 121.645 119.070 -0.852 0.000 2.929 134 H HA 0.067 4.623 4.556 -0.000 0.000 0.317 134 H C 0.054 175.103 175.328 -0.466 0.000 1.031 134 H CA 0.298 55.686 56.048 -1.100 0.000 1.466 134 H CB 1.148 30.208 29.762 -1.171 0.000 1.482 134 H HN 0.792 nan 8.280 nan 0.000 0.561 135 A N 5.318 127.916 122.820 -0.369 0.000 2.423 135 A HA -0.008 4.312 4.320 -0.000 0.000 0.246 135 A C 1.471 178.878 177.584 -0.296 0.000 1.278 135 A CA -0.202 51.639 52.037 -0.327 0.000 0.903 135 A CB -0.356 18.511 19.000 -0.221 0.000 0.997 135 A HN 0.967 nan 8.150 nan 0.000 0.510 136 H N -0.862 117.818 119.070 -0.649 0.000 2.273 136 H HA 0.158 4.714 4.556 -0.000 0.000 0.317 136 H C 1.653 176.828 175.328 -0.255 0.000 1.062 136 H CA 1.379 57.181 56.048 -0.411 0.000 1.419 136 H CB 0.347 29.895 29.762 -0.358 0.000 1.442 136 H HN 0.400 nan 8.280 nan 0.000 0.542 137 G N -0.631 107.723 108.800 -0.743 0.000 2.542 137 G HA2 0.138 4.098 3.960 -0.000 0.000 0.208 137 G HA3 0.138 4.098 3.960 -0.000 0.000 0.208 137 G C -0.519 174.198 174.900 -0.306 0.000 1.976 137 G CA 0.558 45.234 45.100 -0.707 0.000 0.722 137 G HN 0.515 nan 8.290 nan 0.000 0.798 138 D N -0.143 120.135 120.400 -0.203 0.000 3.292 138 D HA -0.226 4.414 4.640 -0.000 0.000 0.175 138 D C 1.852 178.038 176.300 -0.190 0.000 1.192 138 D CA 1.735 55.696 54.000 -0.064 0.000 1.026 138 D CB -0.614 40.213 40.800 0.046 0.000 0.538 138 D HN 0.508 nan 8.370 nan 0.000 0.566 139 Q N 0.133 119.789 119.800 -0.240 0.000 2.515 139 Q HA -0.092 4.248 4.340 -0.000 0.000 0.214 139 Q C 1.091 176.801 176.000 -0.483 0.000 0.971 139 Q CA 0.982 56.557 55.803 -0.380 0.000 0.952 139 Q CB -0.326 28.117 28.738 -0.492 0.000 0.999 139 Q HN 0.705 nan 8.270 nan 0.000 0.524 140 Y N 0.015 120.234 120.300 -0.135 0.000 2.457 140 Y HA 0.269 4.819 4.550 -0.000 0.000 0.263 140 Y C 1.041 176.867 175.900 -0.123 0.000 1.164 140 Y CA 0.027 58.062 58.100 -0.108 0.000 1.274 140 Y CB 0.882 39.279 38.460 -0.105 0.000 1.097 140 Y HN -0.103 nan 8.280 nan 0.000 0.523 141 K N 0.466 120.808 120.400 -0.096 0.000 3.307 141 K HA 0.473 4.793 4.320 -0.000 0.000 0.188 141 K C -0.715 175.818 176.600 -0.112 0.000 1.063 141 K CA 0.056 56.290 56.287 -0.089 0.000 0.949 141 K CB 0.227 32.634 32.500 -0.155 0.000 0.707 141 K HN 0.086 nan 8.250 nan 0.000 0.441 142 A N -0.136 122.625 122.820 -0.097 0.000 2.263 142 A HA 0.803 5.123 4.320 -0.000 0.000 0.318 142 A C -0.374 177.214 177.584 0.007 0.000 1.111 142 A CA -0.233 51.769 52.037 -0.058 0.000 0.901 142 A CB 0.692 19.618 19.000 -0.123 0.000 1.280 142 A HN 0.118 nan 8.150 nan 0.000 0.503 143 T N 1.750 116.320 114.554 0.026 0.000 2.847 143 T HA 0.543 4.893 4.350 -0.000 0.000 0.291 143 T C -1.411 173.290 174.700 0.003 0.000 0.998 143 T CA -0.609 61.508 62.100 0.027 0.000 0.967 143 T CB 0.873 69.777 68.868 0.060 0.000 0.954 143 T HN 0.758 nan 8.240 nan 0.000 0.441 144 D N 1.164 121.555 120.400 -0.015 0.000 2.547 144 D HA 0.714 5.354 4.640 -0.000 0.000 0.231 144 D C -0.817 175.470 176.300 -0.022 0.000 1.099 144 D CA -0.632 53.354 54.000 -0.023 0.000 0.901 144 D CB 2.411 43.184 40.800 -0.045 0.000 1.478 144 D HN 0.473 nan 8.370 nan 0.000 0.471 145 T N -0.008 114.533 114.554 -0.021 0.000 2.886 145 T HA 0.408 4.758 4.350 -0.000 0.000 0.330 145 T C -1.475 173.204 174.700 -0.034 0.000 1.488 145 T CA -0.659 61.423 62.100 -0.030 0.000 1.054 145 T CB 0.962 69.812 68.868 -0.030 0.000 1.348 145 T HN 0.261 nan 8.240 nan 0.000 0.489 146 L N 3.224 124.422 121.223 -0.041 0.000 2.436 146 L HA 0.536 4.876 4.340 -0.000 0.000 0.265 146 L C 0.017 176.837 176.870 -0.083 0.000 1.168 146 L CA -0.297 54.516 54.840 -0.045 0.000 0.815 146 L CB 0.582 42.618 42.059 -0.037 0.000 1.109 146 L HN 0.544 nan 8.230 nan 0.000 0.462 147 I N 4.672 125.177 120.570 -0.109 0.000 2.355 147 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 147 I C -1.323 174.709 176.117 -0.141 0.000 0.999 147 I CA -1.931 59.234 61.300 -0.226 0.000 1.163 147 I CB 1.417 39.093 38.000 -0.539 0.000 1.316 147 I HN 0.478 nan 8.210 nan 0.000 0.454 148 P HA -0.033 nan 4.420 nan 0.000 0.217 148 P C 0.589 177.861 177.300 -0.048 0.000 1.150 148 P CA 1.178 64.237 63.100 -0.069 0.000 0.832 148 P CB 1.086 32.747 31.700 -0.065 0.000 0.787 149 G N -1.535 107.227 108.800 -0.064 0.000 2.427 149 G HA2 0.377 4.337 3.960 -0.000 0.000 0.306 149 G HA3 0.377 4.337 3.960 -0.000 0.000 0.306 149 G C -3.316 171.583 174.900 -0.002 0.000 1.280 149 G CA -0.846 44.246 45.100 -0.013 0.000 0.837 149 G HN -0.202 nan 8.290 nan 0.000 0.482 150 P HA 0.445 nan 4.420 nan 0.000 0.265 150 P C 0.457 177.768 177.300 0.018 0.000 1.187 150 P CA 1.363 64.494 63.100 0.053 0.000 0.766 150 P CB 1.067 32.782 31.700 0.027 0.000 0.820 151 G N 0.517 109.343 108.800 0.043 0.000 2.320 151 G HA2 0.432 4.392 3.960 -0.000 0.000 0.296 151 G HA3 0.432 4.392 3.960 -0.000 0.000 0.296 151 G C -1.304 173.633 174.900 0.061 0.000 1.306 151 G CA -0.301 44.807 45.100 0.013 0.000 0.836 151 G HN 0.559 nan 8.290 nan 0.000 0.517 152 S N -0.579 115.147 115.700 0.042 0.000 2.565 152 S HA 0.771 5.240 4.470 -0.000 0.000 0.290 152 S C -0.626 174.040 174.600 0.110 0.000 1.150 152 S CA -0.721 57.523 58.200 0.073 0.000 1.058 152 S CB 1.674 64.896 63.200 0.037 0.000 1.032 152 S HN 1.187 nan 8.310 nan 0.000 0.510 153 L N 2.594 123.924 121.223 0.179 0.000 2.372 153 L HA 0.622 4.962 4.340 -0.000 0.000 0.273 153 L C -0.909 176.048 176.870 0.145 0.000 0.989 153 L CA -0.084 54.876 54.840 0.200 0.000 0.841 153 L CB 1.042 43.351 42.059 0.417 0.000 1.225 153 L HN 1.002 nan 8.230 nan 0.000 0.414 154 E N 4.227 124.487 120.200 0.101 0.000 2.312 154 E HA 0.420 4.770 4.350 -0.000 0.000 0.267 154 E C -1.110 175.539 176.600 0.082 0.000 0.894 154 E CA -0.818 55.633 56.400 0.085 0.000 0.773 154 E CB 3.019 32.758 29.700 0.066 0.000 1.241 154 E HN 0.291 nan 8.360 nan 0.000 0.432 155 L N 3.638 124.912 121.223 0.084 0.000 2.321 155 L HA 0.355 4.695 4.340 -0.000 0.000 0.272 155 L C -1.262 175.666 176.870 0.098 0.000 1.050 155 L CA -0.521 54.372 54.840 0.088 0.000 0.893 155 L CB 0.736 42.848 42.059 0.088 0.000 1.272 155 L HN 0.360 nan 8.230 nan 0.000 0.435 156 V N 5.518 125.489 119.914 0.095 0.000 2.461 156 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 156 V C -0.452 175.740 176.094 0.162 0.000 1.047 156 V CA -0.536 61.827 62.300 0.104 0.000 0.955 156 V CB 1.247 33.108 31.823 0.064 0.000 0.988 156 V HN 0.571 nan 8.190 nan 0.000 0.471 157 Y N 4.855 125.166 120.300 0.018 0.000 2.393 157 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 157 Y C -0.227 175.676 175.900 0.006 0.000 0.988 157 Y CA -1.663 56.443 58.100 0.011 0.000 1.078 157 Y CB 1.826 40.296 38.460 0.016 0.000 1.203 157 Y HN 0.588 nan 8.280 nan 0.000 0.453 158 K N 8.178 128.275 120.400 -0.506 0.000 2.705 158 K HA 0.296 4.616 4.320 -0.000 0.000 0.238 158 K C -2.637 173.574 176.600 -0.647 0.000 0.996 158 K CA -1.748 54.240 56.287 -0.497 0.000 1.007 158 K CB 1.375 33.753 32.500 -0.204 0.000 1.206 158 K HN 0.516 nan 8.250 nan 0.000 0.488 159 P HA 0.050 nan 4.420 nan 0.000 0.273 159 P C 0.068 177.245 177.300 -0.206 0.000 1.258 159 P CA -0.154 62.657 63.100 -0.482 0.000 0.802 159 P CB 0.883 32.392 31.700 -0.319 0.000 1.040 160 S N -1.316 114.327 115.700 -0.095 0.000 2.427 160 S HA -0.026 4.444 4.470 -0.000 0.000 0.224 160 S C 0.576 175.148 174.600 -0.047 0.000 1.047 160 S CA 0.883 59.050 58.200 -0.056 0.000 0.953 160 S CB -0.271 62.915 63.200 -0.023 0.000 0.824 160 S HN 0.709 nan 8.310 nan 0.000 0.502 161 D N 1.303 121.682 120.400 -0.035 0.000 2.432 161 D HA 0.366 5.006 4.640 -0.000 0.000 0.265 161 D C -2.492 173.792 176.300 -0.026 0.000 1.160 161 D CA -2.230 51.755 54.000 -0.025 0.000 0.911 161 D CB 1.268 42.063 40.800 -0.009 0.000 1.052 161 D HN -0.124 nan 8.370 nan 0.000 0.508 162 P HA -0.092 nan 4.420 nan 0.000 0.231 162 P C 0.706 177.998 177.300 -0.014 0.000 1.154 162 P CA 0.875 63.953 63.100 -0.035 0.000 0.762 162 P CB 0.352 32.028 31.700 -0.041 0.000 0.790 163 T N -2.145 112.404 114.554 -0.008 0.000 2.781 163 T HA -0.059 4.291 4.350 -0.000 0.000 0.252 163 T C 1.714 176.419 174.700 0.008 0.000 1.039 163 T CA 1.539 63.639 62.100 -0.000 0.000 1.147 163 T CB -0.841 68.026 68.868 -0.001 0.000 0.865 163 T HN 0.118 nan 8.240 nan 0.000 0.423 164 T N 1.602 116.163 114.554 0.012 0.000 2.951 164 T HA 0.411 4.761 4.350 -0.000 0.000 0.268 164 T C 0.656 175.377 174.700 0.035 0.000 1.073 164 T CA 0.802 62.914 62.100 0.021 0.000 1.134 164 T CB -0.090 68.792 68.868 0.023 0.000 0.884 164 T HN 0.443 nan 8.240 nan 0.000 0.479 165 A N 0.394 123.238 122.820 0.041 0.000 2.569 165 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 165 A C -1.547 176.066 177.584 0.049 0.000 1.136 165 A CA -0.950 51.130 52.037 0.071 0.000 0.710 165 A CB 1.391 20.474 19.000 0.139 0.000 1.303 165 A HN 0.250 nan 8.150 nan 0.000 0.413 166 Q N 1.071 120.917 119.800 0.077 0.000 2.375 166 Q HA 0.511 4.851 4.340 -0.000 0.000 0.271 166 Q C -2.489 173.550 176.000 0.066 0.000 1.074 166 Q CA -2.009 53.820 55.803 0.043 0.000 0.808 166 Q CB 2.287 31.050 28.738 0.042 0.000 1.327 166 Q HN 0.658 nan 8.270 nan 0.000 0.441 167 P HA -0.140 nan 4.420 nan 0.000 0.272 167 P C -1.001 176.368 177.300 0.115 0.000 1.239 167 P CA 0.312 63.398 63.100 -0.022 0.000 0.807 167 P CB 0.649 32.314 31.700 -0.058 0.000 0.951 168 Q N -1.321 118.569 119.800 0.151 0.000 2.295 168 Q HA 0.403 4.743 4.340 -0.000 0.000 0.268 168 Q C -1.254 174.819 176.000 0.123 0.000 1.010 168 Q CA -0.440 55.459 55.803 0.159 0.000 0.856 168 Q CB 2.262 31.134 28.738 0.223 0.000 1.349 168 Q HN 0.285 nan 8.270 nan 0.000 0.412 169 T N 2.746 117.352 114.554 0.085 0.000 3.305 169 T HA 0.346 4.696 4.350 -0.000 0.000 0.348 169 T C -0.408 174.331 174.700 0.065 0.000 1.394 169 T CA -0.390 61.752 62.100 0.071 0.000 1.549 169 T CB 0.005 68.903 68.868 0.050 0.000 0.962 169 T HN 0.304 nan 8.240 nan 0.000 0.609 170 L N 1.977 123.244 121.223 0.073 0.000 2.380 170 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 170 L C 0.588 177.499 176.870 0.068 0.000 1.138 170 L CA -0.772 54.108 54.840 0.066 0.000 0.832 170 L CB 0.468 42.567 42.059 0.068 0.000 1.124 170 L HN 0.211 nan 8.230 nan 0.000 0.454 171 K N 2.135 122.572 120.400 0.062 0.000 2.285 171 K HA 0.213 4.533 4.320 -0.000 0.000 0.286 171 K C 0.217 176.869 176.600 0.085 0.000 1.072 171 K CA -0.209 56.119 56.287 0.068 0.000 0.913 171 K CB 1.295 33.826 32.500 0.052 0.000 1.067 171 K HN 0.409 nan 8.250 nan 0.000 0.479 172 V N 4.521 124.503 119.914 0.113 0.000 2.878 172 V HA 0.136 4.256 4.120 -0.000 0.000 0.250 172 V C -0.277 175.942 176.094 0.209 0.000 1.075 172 V CA 0.427 62.805 62.300 0.129 0.000 1.096 172 V CB -0.814 31.087 31.823 0.128 0.000 0.724 172 V HN 0.825 nan 8.190 nan 0.000 0.467 173 Y N -1.036 119.276 120.300 0.021 0.000 2.823 173 Y HA 0.267 4.817 4.550 -0.000 0.000 0.377 173 Y C -2.125 173.786 175.900 0.018 0.000 1.158 173 Y CA -1.575 56.501 58.100 -0.040 0.000 1.269 173 Y CB 0.946 39.299 38.460 -0.178 0.000 1.444 173 Y HN 0.007 nan 8.280 nan 0.000 0.497 174 D N 4.073 123.984 120.400 -0.814 0.000 2.464 174 D HA 0.207 4.847 4.640 -0.000 0.000 0.243 174 D C -1.040 174.773 176.300 -0.812 0.000 1.104 174 D CA -0.133 53.545 54.000 -0.537 0.000 0.883 174 D CB 0.523 41.132 40.800 -0.318 0.000 1.050 174 D HN 0.333 nan 8.370 nan 0.000 0.524 175 Y N 1.086 121.109 120.300 -0.460 0.000 2.683 175 Y HA -0.022 4.528 4.550 -0.000 0.000 0.340 175 Y C 1.733 177.552 175.900 -0.135 0.000 1.245 175 Y CA 0.453 58.448 58.100 -0.175 0.000 1.485 175 Y CB 0.693 39.179 38.460 0.043 0.000 1.328 175 Y HN 0.111 nan 8.280 nan 0.000 0.603 176 K N 1.529 121.979 120.400 0.083 0.000 2.706 176 K HA 0.450 4.770 4.320 -0.000 0.000 0.203 176 K C -0.057 176.595 176.600 0.086 0.000 1.102 176 K CA -0.010 56.303 56.287 0.045 0.000 1.058 176 K CB 0.732 33.231 32.500 -0.001 0.000 0.779 176 K HN 0.875 nan 8.250 nan 0.000 0.483 177 G N 0.437 109.328 108.800 0.152 0.000 2.316 177 G HA2 0.054 4.014 3.960 -0.000 0.000 0.296 177 G HA3 0.054 4.014 3.960 -0.000 0.000 0.296 177 G C -1.012 174.000 174.900 0.186 0.000 1.399 177 G CA -0.875 44.303 45.100 0.130 0.000 0.833 177 G HN 0.042 nan 8.290 nan 0.000 0.565 178 S N -0.945 114.823 115.700 0.114 0.000 2.584 178 S HA 0.801 5.271 4.470 -0.000 0.000 0.270 178 S C 0.806 175.503 174.600 0.162 0.000 1.346 178 S CA 0.824 59.080 58.200 0.092 0.000 1.018 178 S CB 1.564 64.787 63.200 0.039 0.000 0.899 178 S HN 2.348 nan 8.310 nan 0.000 0.542 179 G N -0.105 108.786 108.800 0.152 0.000 2.562 179 G HA2 0.572 4.532 3.960 -0.000 0.000 0.190 179 G HA3 0.572 4.532 3.960 -0.000 0.000 0.190 179 G C -0.853 174.127 174.900 0.133 0.000 1.196 179 G CA -0.081 45.141 45.100 0.203 0.000 0.986 179 G HN 1.885 nan 8.290 nan 0.000 0.512 180 V N -3.070 116.954 119.914 0.183 0.000 3.114 180 V HA 1.012 5.132 4.120 -0.000 0.000 0.308 180 V C -0.291 175.889 176.094 0.144 0.000 1.168 180 V CA -0.167 62.188 62.300 0.091 0.000 1.015 180 V CB 1.187 33.028 31.823 0.030 0.000 1.050 180 V HN 2.422 nan 8.190 nan 0.000 0.433 181 A N 3.847 126.714 122.820 0.078 0.000 2.566 181 A HA 1.083 5.403 4.320 -0.000 0.000 0.292 181 A C -0.749 176.852 177.584 0.027 0.000 1.112 181 A CA -0.208 51.885 52.037 0.094 0.000 0.707 181 A CB 2.222 21.304 19.000 0.137 0.000 1.302 181 A HN 2.562 nan 8.150 nan 0.000 0.409 182 M N -0.362 119.250 119.600 0.021 0.000 2.660 182 M HA 0.752 5.232 4.480 -0.000 0.000 0.281 182 M C -1.365 174.939 176.300 0.005 0.000 1.131 182 M CA -0.192 55.105 55.300 -0.004 0.000 0.858 182 M CB 1.460 34.032 32.600 -0.046 0.000 1.732 182 M HN 2.103 nan 8.290 nan 0.000 0.516 183 A N 3.526 126.359 122.820 0.021 0.000 2.539 183 A HA 1.017 5.337 4.320 -0.000 0.000 0.296 183 A C -0.980 176.647 177.584 0.070 0.000 1.073 183 A CA -0.627 51.442 52.037 0.054 0.000 0.700 183 A CB 1.988 21.041 19.000 0.089 0.000 1.296 183 A HN 1.388 nan 8.150 nan 0.000 0.405 184 M N -0.027 119.638 119.600 0.109 0.000 2.843 184 M HA 0.927 5.407 4.480 -0.000 0.000 0.273 184 M C -1.123 175.337 176.300 0.268 0.000 1.286 184 M CA -0.766 54.590 55.300 0.094 0.000 0.807 184 M CB 1.973 34.536 32.600 -0.062 0.000 1.684 184 M HN 1.236 nan 8.290 nan 0.000 0.458 185 Y N -2.386 118.016 120.300 0.170 0.000 2.853 185 Y HA 0.803 5.353 4.550 -0.000 0.000 0.326 185 Y C -1.783 174.179 175.900 0.104 0.000 1.384 185 Y CA -1.052 57.139 58.100 0.152 0.000 1.077 185 Y CB 1.375 39.874 38.460 0.065 0.000 1.395 185 Y HN 0.909 nan 8.280 nan 0.000 0.451 186 N N 0.087 118.924 118.700 0.228 0.000 3.126 186 N HA 0.178 4.918 4.740 -0.000 0.000 0.233 186 N C -1.626 173.998 175.510 0.190 0.000 1.069 186 N CA 0.048 53.219 53.050 0.202 0.000 1.071 186 N CB 2.301 40.894 38.487 0.175 0.000 1.683 186 N HN 1.063 nan 8.380 nan 0.000 0.586 187 T N -0.621 114.113 114.554 0.300 0.000 2.899 187 T HA 0.229 4.579 4.350 -0.000 0.000 0.295 187 T C 0.850 175.569 174.700 0.031 0.000 1.033 187 T CA -0.052 62.132 62.100 0.140 0.000 1.084 187 T CB 0.928 69.876 68.868 0.133 0.000 0.979 187 T HN 0.329 nan 8.240 nan 0.000 0.532 188 D N 0.186 120.574 120.400 -0.021 0.000 2.269 188 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 188 D C 1.699 177.982 176.300 -0.028 0.000 0.963 188 D CA 0.937 54.901 54.000 -0.060 0.000 0.864 188 D CB 0.233 41.003 40.800 -0.050 0.000 0.936 188 D HN 0.884 nan 8.370 nan 0.000 0.505 189 E N 0.624 120.827 120.200 0.004 0.000 2.016 189 E HA -0.134 4.215 4.350 -0.000 0.000 0.190 189 E C 2.052 178.675 176.600 0.038 0.000 0.985 189 E CA 0.781 57.190 56.400 0.015 0.000 0.802 189 E CB 0.009 29.712 29.700 0.005 0.000 0.762 189 E HN -0.122 nan 8.360 nan 0.000 0.448 190 S N 0.272 116.009 115.700 0.062 0.000 2.368 190 S HA -0.199 4.270 4.470 -0.000 0.000 0.226 190 S C 2.001 176.706 174.600 0.175 0.000 1.044 190 S CA 1.683 59.983 58.200 0.167 0.000 1.062 190 S CB -0.448 62.930 63.200 0.297 0.000 0.931 190 S HN 0.370 nan 8.310 nan 0.000 0.440 191 I N 1.066 121.666 120.570 0.050 0.000 2.361 191 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 191 I C 2.562 178.649 176.117 -0.051 0.000 1.133 191 I CA 1.299 62.537 61.300 -0.102 0.000 1.413 191 I CB -0.470 37.321 38.000 -0.349 0.000 1.073 191 I HN 0.408 nan 8.210 nan 0.000 0.424 192 E N 0.891 121.074 120.200 -0.028 0.000 2.106 192 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 192 E C 2.299 178.931 176.600 0.053 0.000 0.984 192 E CA 1.211 57.598 56.400 -0.022 0.000 0.806 192 E CB -0.188 29.539 29.700 0.045 0.000 0.750 192 E HN 0.599 nan 8.360 nan 0.000 0.458 193 G N 1.015 109.879 108.800 0.106 0.000 2.414 193 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 193 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 193 G C 1.394 176.383 174.900 0.148 0.000 1.188 193 G CA 0.363 45.557 45.100 0.157 0.000 0.783 193 G HN 0.300 nan 8.290 nan 0.000 0.537 194 F N 2.192 122.097 119.950 -0.074 0.000 2.063 194 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 194 F C 2.904 178.545 175.800 -0.265 0.000 1.109 194 F CA 1.545 59.479 58.000 -0.109 0.000 1.212 194 F CB 0.030 38.870 39.000 -0.266 0.000 0.973 194 F HN 0.265 nan 8.300 nan 0.000 0.480 195 A N -0.348 122.012 122.820 -0.766 0.000 1.940 195 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 195 A C 1.976 179.082 177.584 -0.796 0.000 1.176 195 A CA 1.847 52.871 52.037 -1.689 0.000 0.631 195 A CB -1.176 16.875 19.000 -1.580 0.000 0.814 195 A HN 0.625 nan 8.150 nan 0.000 0.446 196 H N -0.580 118.339 119.070 -0.252 0.000 2.307 196 H HA -0.014 4.542 4.556 -0.000 0.000 0.303 196 H C 2.597 177.895 175.328 -0.051 0.000 1.073 196 H CA 1.581 57.604 56.048 -0.042 0.000 1.338 196 H CB -0.388 29.424 29.762 0.084 0.000 1.389 196 H HN 0.468 nan 8.280 nan 0.000 0.503 197 S N 0.373 116.172 115.700 0.165 0.000 2.387 197 S HA -0.140 4.330 4.470 -0.000 0.000 0.230 197 S C 2.428 177.196 174.600 0.281 0.000 1.035 197 S CA 1.313 59.675 58.200 0.270 0.000 1.014 197 S CB -0.088 63.345 63.200 0.387 0.000 0.836 197 S HN 0.354 nan 8.310 nan 0.000 0.466 198 S N 0.983 116.726 115.700 0.072 0.000 2.345 198 S HA -0.005 4.465 4.470 -0.000 0.000 0.220 198 S C 1.535 176.051 174.600 -0.141 0.000 1.031 198 S CA 1.107 59.300 58.200 -0.012 0.000 0.996 198 S CB -0.466 62.562 63.200 -0.287 0.000 0.882 198 S HN 0.474 nan 8.310 nan 0.000 0.445 199 F N 2.060 121.887 119.950 -0.205 0.000 2.134 199 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 199 F C 2.220 177.933 175.800 -0.146 0.000 1.097 199 F CA 0.818 58.684 58.000 -0.223 0.000 1.264 199 F CB -0.562 37.851 39.000 -0.978 0.000 1.001 199 F HN 0.088 nan 8.300 nan 0.000 0.479 200 K N 0.333 120.723 120.400 -0.017 0.000 2.001 200 K HA -0.229 4.091 4.320 -0.000 0.000 0.214 200 K C 2.178 178.791 176.600 0.023 0.000 1.050 200 K CA 1.794 58.122 56.287 0.068 0.000 0.934 200 K CB -0.863 31.697 32.500 0.099 0.000 0.718 200 K HN 0.256 nan 8.250 nan 0.000 0.443 201 L N 0.624 121.825 121.223 -0.036 0.000 2.042 201 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 201 L C 2.424 179.242 176.870 -0.088 0.000 1.076 201 L CA 1.363 56.117 54.840 -0.144 0.000 0.749 201 L CB -0.398 41.433 42.059 -0.380 0.000 0.893 201 L HN 0.251 nan 8.230 nan 0.000 0.432 202 A N 0.239 123.044 122.820 -0.024 0.000 1.917 202 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 202 A C 2.083 179.558 177.584 -0.182 0.000 1.182 202 A CA 2.101 54.106 52.037 -0.054 0.000 0.633 202 A CB -0.759 18.279 19.000 0.064 0.000 0.819 202 A HN 0.527 nan 8.150 nan 0.000 0.448 203 I N -0.810 119.663 120.570 -0.161 0.000 2.233 203 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 203 I C 2.301 178.366 176.117 -0.087 0.000 1.093 203 I CA 1.761 62.964 61.300 -0.162 0.000 1.380 203 I CB -0.527 37.463 38.000 -0.017 0.000 1.067 203 I HN 0.362 nan 8.210 nan 0.000 0.413 204 D N 1.207 121.576 120.400 -0.052 0.000 2.133 204 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 204 D C 1.980 178.243 176.300 -0.062 0.000 0.997 204 D CA 1.493 55.465 54.000 -0.047 0.000 0.840 204 D CB 0.138 40.906 40.800 -0.054 0.000 0.947 204 D HN 0.128 nan 8.370 nan 0.000 0.452 205 K N -0.210 120.143 120.400 -0.079 0.000 2.374 205 K HA 0.079 4.399 4.320 -0.000 0.000 0.196 205 K C -0.072 176.489 176.600 -0.065 0.000 1.023 205 K CA -0.015 56.230 56.287 -0.069 0.000 1.103 205 K CB 0.517 32.972 32.500 -0.074 0.000 0.848 205 K HN 0.080 nan 8.250 nan 0.000 0.528 206 K N 1.236 121.581 120.400 -0.093 0.000 3.419 206 K HA -0.165 4.155 4.320 -0.000 0.000 0.272 206 K C -0.934 175.623 176.600 -0.073 0.000 0.973 206 K CA 0.363 56.588 56.287 -0.103 0.000 0.749 206 K CB -1.398 31.063 32.500 -0.065 0.000 1.403 206 K HN 0.160 nan 8.250 nan 0.000 0.456 207 L N 0.284 121.458 121.223 -0.081 0.000 2.371 207 L HA 0.406 4.746 4.340 -0.000 0.000 0.262 207 L C 0.378 177.256 176.870 0.013 0.000 1.006 207 L CA -1.326 53.516 54.840 0.003 0.000 0.818 207 L CB 1.633 43.715 42.059 0.039 0.000 1.354 207 L HN 0.095 nan 8.230 nan 0.000 0.415 208 N N 1.971 120.734 118.700 0.105 0.000 2.492 208 N HA 0.294 5.034 4.740 -0.000 0.000 0.260 208 N C -0.810 174.737 175.510 0.061 0.000 1.215 208 N CA -0.053 53.037 53.050 0.068 0.000 0.923 208 N CB 1.472 39.977 38.487 0.030 0.000 1.092 208 N HN 0.409 nan 8.380 nan 0.000 0.448 209 L N 1.783 123.028 121.223 0.036 0.000 2.334 209 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 209 L C -1.187 175.519 176.870 -0.273 0.000 1.020 209 L CA -0.695 54.210 54.840 0.109 0.000 0.812 209 L CB 0.811 43.097 42.059 0.379 0.000 1.264 209 L HN 0.435 nan 8.230 nan 0.000 0.439 210 F N 4.158 124.167 119.950 0.098 0.000 2.617 210 F HA 0.331 4.858 4.527 -0.000 0.000 0.325 210 F C -0.505 175.246 175.800 -0.082 0.000 1.179 210 F CA -0.502 57.445 58.000 -0.089 0.000 0.965 210 F CB 1.806 40.724 39.000 -0.137 0.000 1.232 210 F HN 0.173 nan 8.300 nan 0.000 0.461 211 L N 3.555 124.784 121.223 0.010 0.000 2.272 211 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 211 L C -0.773 175.913 176.870 -0.308 0.000 1.032 211 L CA 0.096 54.833 54.840 -0.172 0.000 0.810 211 L CB 1.407 43.265 42.059 -0.335 0.000 1.205 211 L HN 0.546 nan 8.230 nan 0.000 0.422 212 S N 3.128 118.673 115.700 -0.258 0.000 2.475 212 S HA 0.758 5.228 4.470 -0.000 0.000 0.298 212 S C -0.353 174.095 174.600 -0.254 0.000 1.119 212 S CA -0.308 57.704 58.200 -0.313 0.000 1.085 212 S CB 1.929 65.020 63.200 -0.183 0.000 1.028 212 S HN 0.766 nan 8.310 nan 0.000 0.489 213 T N 1.813 116.217 114.554 -0.251 0.000 2.792 213 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 213 T C -0.988 173.715 174.700 0.004 0.000 1.310 213 T CA -0.669 61.401 62.100 -0.050 0.000 1.007 213 T CB 1.402 70.403 68.868 0.221 0.000 1.335 213 T HN 0.306 nan 8.240 nan 0.000 0.504 214 K N 2.182 122.595 120.400 0.022 0.000 3.174 214 K HA 0.277 4.597 4.320 -0.000 0.000 0.207 214 K C 1.167 177.798 176.600 0.052 0.000 1.190 214 K CA -0.412 55.886 56.287 0.019 0.000 1.054 214 K CB -0.438 32.048 32.500 -0.023 0.000 1.154 214 K HN 0.479 nan 8.250 nan 0.000 0.495 215 N N -0.719 118.045 118.700 0.106 0.000 2.453 215 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 215 N C 0.823 176.367 175.510 0.056 0.000 1.041 215 N CA 1.569 54.673 53.050 0.091 0.000 0.900 215 N CB -0.274 38.258 38.487 0.075 0.000 0.961 215 N HN 0.295 nan 8.380 nan 0.000 0.443 216 T N -2.292 112.290 114.554 0.047 0.000 3.085 216 T HA 0.147 4.497 4.350 -0.000 0.000 0.263 216 T C 1.661 176.372 174.700 0.019 0.000 1.127 216 T CA 0.279 62.396 62.100 0.028 0.000 1.103 216 T CB 0.051 68.933 68.868 0.023 0.000 0.921 216 T HN 0.045 nan 8.240 nan 0.000 0.510 217 I N -0.271 120.309 120.570 0.016 0.000 3.132 217 I HA 0.327 4.497 4.170 -0.000 0.000 0.255 217 I C 0.444 176.566 176.117 0.009 0.000 1.118 217 I CA 0.067 61.368 61.300 0.002 0.000 1.463 217 I CB -0.755 37.236 38.000 -0.016 0.000 1.356 217 I HN 0.216 nan 8.210 nan 0.000 0.463 218 L N 2.528 123.761 121.223 0.016 0.000 2.422 218 L HA 0.248 4.588 4.340 -0.000 0.000 0.256 218 L C 1.482 178.406 176.870 0.090 0.000 1.202 218 L CA 0.244 55.108 54.840 0.040 0.000 1.119 218 L CB -0.140 41.922 42.059 0.006 0.000 1.383 218 L HN 0.087 nan 8.230 nan 0.000 0.411 219 K N 0.369 120.813 120.400 0.072 0.000 2.147 219 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 219 K C 1.430 178.087 176.600 0.095 0.000 1.049 219 K CA 1.429 57.759 56.287 0.071 0.000 0.936 219 K CB 0.233 32.761 32.500 0.047 0.000 0.722 219 K HN 0.434 nan 8.250 nan 0.000 0.446 220 K N -0.299 120.171 120.400 0.118 0.000 2.056 220 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 220 K C 2.053 178.766 176.600 0.189 0.000 1.035 220 K CA 0.763 57.123 56.287 0.122 0.000 0.955 220 K CB -0.416 32.143 32.500 0.099 0.000 0.769 220 K HN 0.037 nan 8.250 nan 0.000 0.447 221 Y N 2.772 123.135 120.300 0.105 0.000 2.014 221 Y HA -0.354 4.196 4.550 -0.000 0.000 0.270 221 Y C 1.900 177.977 175.900 0.296 0.000 1.145 221 Y CA 1.974 60.179 58.100 0.174 0.000 1.106 221 Y CB -0.134 38.411 38.460 0.142 0.000 0.968 221 Y HN 0.101 nan 8.280 nan 0.000 0.484 222 D N -0.578 120.164 120.400 0.571 0.000 2.178 222 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 222 D C 2.237 178.762 176.300 0.375 0.000 0.980 222 D CA 1.296 55.563 54.000 0.444 0.000 0.842 222 D CB -0.844 40.074 40.800 0.198 0.000 0.948 222 D HN 0.565 nan 8.370 nan 0.000 0.472 223 G N 0.333 109.281 108.800 0.247 0.000 2.442 223 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.219 223 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.219 223 G C 1.811 176.803 174.900 0.154 0.000 1.141 223 G CA 0.685 45.873 45.100 0.147 0.000 0.763 223 G HN 0.143 nan 8.290 nan 0.000 0.554 224 R N 0.036 120.641 120.500 0.175 0.000 2.073 224 R HA 0.014 4.354 4.340 -0.000 0.000 0.234 224 R C 2.258 178.625 176.300 0.112 0.000 1.134 224 R CA 1.191 57.336 56.100 0.075 0.000 0.952 224 R CB -0.880 29.391 30.300 -0.048 0.000 0.850 224 R HN 0.395 nan 8.270 nan 0.000 0.433 225 F N 0.732 120.760 119.950 0.130 0.000 2.069 225 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 225 F C 2.356 178.240 175.800 0.141 0.000 1.113 225 F CA 1.932 60.032 58.000 0.168 0.000 1.214 225 F CB -0.532 38.553 39.000 0.141 0.000 0.978 225 F HN 0.064 nan 8.300 nan 0.000 0.474 226 K N 0.273 120.849 120.400 0.293 0.000 2.074 226 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 226 K C 1.699 178.389 176.600 0.151 0.000 1.048 226 K CA 2.047 58.420 56.287 0.142 0.000 0.926 226 K CB -0.229 32.181 32.500 -0.149 0.000 0.713 226 K HN 0.158 nan 8.250 nan 0.000 0.444 227 D N 0.673 121.146 120.400 0.122 0.000 2.075 227 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 227 D C 2.053 178.429 176.300 0.126 0.000 0.985 227 D CA 1.340 55.398 54.000 0.098 0.000 0.834 227 D CB -0.328 40.507 40.800 0.058 0.000 0.987 227 D HN 0.250 nan 8.370 nan 0.000 0.452 228 I N 0.456 121.099 120.570 0.122 0.000 2.145 228 I HA -0.318 3.852 4.170 -0.000 0.000 0.244 228 I C 2.342 178.539 176.117 0.133 0.000 1.075 228 I CA 1.017 62.370 61.300 0.088 0.000 1.332 228 I CB -0.290 37.733 38.000 0.039 0.000 1.033 228 I HN -0.101 nan 8.210 nan 0.000 0.410 229 F N 0.722 120.680 119.950 0.014 0.000 2.095 229 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 229 F C 2.741 178.571 175.800 0.051 0.000 1.104 229 F CA 1.876 59.890 58.000 0.023 0.000 1.232 229 F CB -0.657 38.323 39.000 -0.033 0.000 0.987 229 F HN 0.072 nan 8.300 nan 0.000 0.475 230 Q N 0.368 120.332 119.800 0.274 0.000 2.224 230 Q HA -0.147 4.193 4.340 -0.000 0.000 0.203 230 Q C 1.880 177.952 176.000 0.119 0.000 0.970 230 Q CA 1.516 57.447 55.803 0.213 0.000 0.865 230 Q CB -0.175 28.688 28.738 0.209 0.000 0.922 230 Q HN 0.479 nan 8.270 nan 0.000 0.445 231 E N -1.187 119.055 120.200 0.068 0.000 2.005 231 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 231 E C 1.908 178.473 176.600 -0.059 0.000 0.987 231 E CA 1.366 57.769 56.400 0.005 0.000 0.814 231 E CB -0.134 29.567 29.700 0.001 0.000 0.772 231 E HN 0.131 nan 8.360 nan 0.000 0.453 232 V N 1.130 120.991 119.914 -0.089 0.000 2.363 232 V HA -0.314 3.806 4.120 -0.000 0.000 0.254 232 V C 2.096 178.040 176.094 -0.251 0.000 1.074 232 V CA 2.133 64.328 62.300 -0.175 0.000 1.069 232 V CB -0.657 30.986 31.823 -0.301 0.000 0.659 232 V HN 0.343 nan 8.190 nan 0.000 0.455 233 Y N 1.250 121.219 120.300 -0.551 0.000 2.092 233 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 233 Y C 2.581 178.201 175.900 -0.466 0.000 1.126 233 Y CA 2.128 59.683 58.100 -0.907 0.000 1.111 233 Y CB -0.394 37.535 38.460 -0.884 0.000 0.987 233 Y HN 0.317 nan 8.280 nan 0.000 0.489 234 E N -0.135 119.902 120.200 -0.272 0.000 2.265 234 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 234 E C 2.172 178.608 176.600 -0.273 0.000 0.996 234 E CA 0.669 56.897 56.400 -0.287 0.000 0.832 234 E CB -0.226 29.420 29.700 -0.090 0.000 0.756 234 E HN 0.587 nan 8.360 nan 0.000 0.491 235 A N 1.331 124.003 122.820 -0.246 0.000 1.968 235 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 235 A C 1.663 179.065 177.584 -0.303 0.000 1.169 235 A CA 1.268 53.176 52.037 -0.216 0.000 0.638 235 A CB 0.116 19.025 19.000 -0.152 0.000 0.812 235 A HN 0.309 nan 8.150 nan 0.000 0.446 236 Q N -3.654 115.865 119.800 -0.468 0.000 2.010 236 Q HA 0.215 4.555 4.340 -0.000 0.000 0.219 236 Q C -0.775 174.668 176.000 -0.928 0.000 0.811 236 Q CA -0.144 55.283 55.803 -0.627 0.000 0.959 236 Q CB -0.737 27.629 28.738 -0.619 0.000 1.297 236 Q HN 0.590 nan 8.270 nan 0.000 0.385 237 Y N -0.329 119.696 120.300 -0.458 0.000 2.449 237 Y HA 0.227 4.777 4.550 -0.000 0.000 0.283 237 Y C 1.943 177.522 175.900 -0.535 0.000 1.079 237 Y CA -0.129 57.740 58.100 -0.385 0.000 1.099 237 Y CB 0.751 38.916 38.460 -0.491 0.000 1.354 237 Y HN 0.029 nan 8.280 nan 0.000 0.569 238 K N 1.133 120.917 120.400 -1.028 0.000 2.160 238 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 238 K C 1.509 177.933 176.600 -0.294 0.000 1.047 238 K CA 1.911 57.525 56.287 -1.121 0.000 0.930 238 K CB 0.005 31.844 32.500 -1.101 0.000 0.720 238 K HN 0.229 nan 8.250 nan 0.000 0.450 239 S N 1.236 116.807 115.700 -0.215 0.000 2.349 239 S HA -0.142 4.328 4.470 -0.000 0.000 0.216 239 S C 1.681 176.298 174.600 0.028 0.000 1.033 239 S CA 1.612 59.763 58.200 -0.081 0.000 1.021 239 S CB -0.328 62.812 63.200 -0.100 0.000 0.968 239 S HN 0.361 nan 8.310 nan 0.000 0.426 240 K N 0.498 120.944 120.400 0.076 0.000 2.113 240 K HA -0.099 4.220 4.320 -0.000 0.000 0.208 240 K C 1.815 178.521 176.600 0.177 0.000 1.047 240 K CA 1.411 57.773 56.287 0.124 0.000 0.928 240 K CB -0.414 32.185 32.500 0.165 0.000 0.716 240 K HN 0.170 nan 8.250 nan 0.000 0.446 241 F N 1.968 121.947 119.950 0.048 0.000 2.095 241 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 241 F C 2.190 177.994 175.800 0.007 0.000 1.104 241 F CA 1.537 59.589 58.000 0.087 0.000 1.232 241 F CB -0.231 38.915 39.000 0.244 0.000 0.987 241 F HN 0.087 nan 8.300 nan 0.000 0.475 242 E N -0.674 119.644 120.200 0.197 0.000 2.150 242 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 242 E C 2.107 178.724 176.600 0.028 0.000 0.985 242 E CA 0.956 57.401 56.400 0.074 0.000 0.814 242 E CB -0.357 29.384 29.700 0.067 0.000 0.752 242 E HN 0.532 nan 8.360 nan 0.000 0.466 243 Q N 0.748 120.569 119.800 0.035 0.000 2.084 243 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 243 Q C 2.149 178.147 176.000 -0.003 0.000 0.978 243 Q CA 1.065 56.877 55.803 0.015 0.000 0.844 243 Q CB 0.064 28.812 28.738 0.018 0.000 0.898 243 Q HN 0.277 nan 8.270 nan 0.000 0.426 244 L N -1.418 119.794 121.223 -0.018 0.000 2.313 244 L HA 0.082 4.422 4.340 -0.000 0.000 0.214 244 L C 1.221 178.054 176.870 -0.062 0.000 1.119 244 L CA 0.584 55.394 54.840 -0.050 0.000 0.809 244 L CB 0.091 42.090 42.059 -0.100 0.000 0.933 244 L HN 0.544 nan 8.230 nan 0.000 0.449 245 G N 1.266 110.018 108.800 -0.079 0.000 2.142 245 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 245 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 245 G C 0.135 174.896 174.900 -0.231 0.000 1.015 245 G CA 0.275 45.304 45.100 -0.119 0.000 0.716 245 G HN 0.427 nan 8.290 nan 0.000 0.508 246 I N -2.149 118.270 120.570 -0.252 0.000 2.530 246 I HA 0.876 5.046 4.170 -0.000 0.000 0.297 246 I C -0.170 175.889 176.117 -0.097 0.000 1.011 246 I CA -1.588 59.592 61.300 -0.200 0.000 1.107 246 I CB 1.443 39.316 38.000 -0.211 0.000 1.285 246 I HN 0.035 nan 8.210 nan 0.000 0.436 247 H N 3.719 122.928 119.070 0.232 0.000 2.573 247 H HA 0.521 5.077 4.556 -0.000 0.000 0.351 247 H C -1.360 174.091 175.328 0.204 0.000 1.163 247 H CA -0.649 55.564 56.048 0.276 0.000 1.205 247 H CB 1.355 31.164 29.762 0.078 0.000 1.605 247 H HN 0.678 nan 8.280 nan 0.000 0.525 248 Y N 0.655 121.002 120.300 0.077 0.000 2.457 248 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 248 Y C -0.601 175.141 175.900 -0.264 0.000 1.119 248 Y CA -0.967 56.992 58.100 -0.234 0.000 1.143 248 Y CB 1.543 39.545 38.460 -0.763 0.000 1.230 248 Y HN 0.823 nan 8.280 nan 0.000 0.469 249 E N 3.678 122.876 120.200 -1.671 0.000 2.537 249 E HA 0.097 4.447 4.350 -0.000 0.000 0.301 249 E C -2.038 174.084 176.600 -0.796 0.000 0.990 249 E CA -0.709 55.094 56.400 -0.995 0.000 0.828 249 E CB 0.723 30.162 29.700 -0.434 0.000 1.243 249 E HN 0.881 nan 8.360 nan 0.000 0.414 250 H N 4.884 123.641 119.070 -0.521 0.000 2.511 250 H HA 0.514 5.070 4.556 -0.000 0.000 0.346 250 H C -0.854 174.413 175.328 -0.102 0.000 1.128 250 H CA 0.224 56.146 56.048 -0.211 0.000 1.342 250 H CB 0.864 30.592 29.762 -0.057 0.000 1.470 250 H HN 0.508 nan 8.280 nan 0.000 0.546 251 R N 3.498 123.611 120.500 -0.645 0.000 2.739 251 R HA 0.289 4.629 4.340 -0.000 0.000 0.271 251 R C -0.645 175.410 176.300 -0.408 0.000 1.010 251 R CA -1.110 54.798 56.100 -0.319 0.000 0.897 251 R CB 1.963 32.140 30.300 -0.205 0.000 1.236 251 R HN 0.515 nan 8.270 nan 0.000 0.466 252 L N 2.178 123.317 121.223 -0.141 0.000 2.410 252 L HA 0.056 4.396 4.340 -0.000 0.000 0.273 252 L C 1.993 178.787 176.870 -0.127 0.000 1.152 252 L CA -0.012 54.778 54.840 -0.083 0.000 0.855 252 L CB 0.469 42.516 42.059 -0.020 0.000 1.129 252 L HN 0.636 nan 8.230 nan 0.000 0.463 253 I N 2.239 122.741 120.570 -0.113 0.000 2.181 253 I HA -0.342 3.828 4.170 -0.000 0.000 0.247 253 I C 1.636 177.704 176.117 -0.083 0.000 1.081 253 I CA 1.942 63.182 61.300 -0.101 0.000 1.340 253 I CB -0.218 37.743 38.000 -0.066 0.000 1.036 253 I HN 0.750 nan 8.210 nan 0.000 0.417 254 D N 0.311 120.674 120.400 -0.063 0.000 2.108 254 D HA -0.261 4.378 4.640 -0.000 0.000 0.190 254 D C 1.969 178.228 176.300 -0.069 0.000 0.995 254 D CA 1.874 55.843 54.000 -0.052 0.000 0.834 254 D CB -0.496 40.281 40.800 -0.039 0.000 0.967 254 D HN 0.474 nan 8.370 nan 0.000 0.446 255 D N -0.516 119.835 120.400 -0.082 0.000 2.106 255 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 255 D C 1.923 178.133 176.300 -0.149 0.000 0.997 255 D CA 0.974 54.913 54.000 -0.103 0.000 0.834 255 D CB -0.277 40.460 40.800 -0.104 0.000 0.956 255 D HN 0.023 nan 8.370 nan 0.000 0.448 256 M N 0.269 119.757 119.600 -0.187 0.000 2.073 256 M HA -0.175 4.305 4.480 -0.000 0.000 0.258 256 M C 2.286 178.482 176.300 -0.174 0.000 1.070 256 M CA 2.041 57.188 55.300 -0.256 0.000 1.103 256 M CB -0.745 31.709 32.600 -0.245 0.000 1.321 256 M HN 0.117 nan 8.290 nan 0.000 0.405 257 V N -1.543 118.315 119.914 -0.094 0.000 2.594 257 V HA -0.076 4.044 4.120 -0.000 0.000 0.253 257 V C 2.224 178.314 176.094 -0.006 0.000 1.069 257 V CA 1.698 63.980 62.300 -0.030 0.000 1.082 257 V CB -2.233 29.585 31.823 -0.009 0.000 0.680 257 V HN 0.507 nan 8.190 nan 0.000 0.469 258 A N -0.785 122.013 122.820 -0.038 0.000 1.930 258 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 258 A C 2.233 179.800 177.584 -0.029 0.000 1.176 258 A CA 1.214 53.238 52.037 -0.023 0.000 0.632 258 A CB -0.475 18.503 19.000 -0.037 0.000 0.819 258 A HN 0.513 nan 8.150 nan 0.000 0.445 259 Q N -0.778 118.966 119.800 -0.093 0.000 2.124 259 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 259 Q C 2.099 178.053 176.000 -0.076 0.000 0.977 259 Q CA 1.714 57.434 55.803 -0.138 0.000 0.850 259 Q CB -0.457 28.103 28.738 -0.297 0.000 0.901 259 Q HN 0.833 nan 8.270 nan 0.000 0.429 260 M N -0.178 119.399 119.600 -0.038 0.000 2.059 260 M HA -0.166 4.314 4.480 -0.000 0.000 0.259 260 M C 1.729 178.258 176.300 0.381 0.000 1.072 260 M CA 1.423 56.819 55.300 0.160 0.000 1.117 260 M CB -0.073 32.611 32.600 0.139 0.000 1.320 260 M HN 0.067 nan 8.290 nan 0.000 0.408 261 I N 1.507 122.270 120.570 0.320 0.000 2.399 261 I HA -0.273 3.897 4.170 -0.000 0.000 0.254 261 I C 2.136 178.386 176.117 0.221 0.000 1.146 261 I CA 1.778 63.277 61.300 0.332 0.000 1.412 261 I CB -1.267 36.809 38.000 0.126 0.000 1.076 261 I HN 0.563 nan 8.210 nan 0.000 0.432 262 K N 0.437 120.937 120.400 0.167 0.000 2.373 262 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 262 K C 0.854 177.543 176.600 0.147 0.000 1.025 262 K CA -0.180 56.166 56.287 0.098 0.000 1.115 262 K CB 0.211 32.731 32.500 0.033 0.000 0.858 262 K HN 0.209 nan 8.250 nan 0.000 0.525 263 S N 0.750 116.608 115.700 0.264 0.000 2.652 263 S HA 0.213 4.683 4.470 -0.000 0.000 0.267 263 S C 0.565 175.370 174.600 0.343 0.000 1.201 263 S CA -0.730 57.633 58.200 0.272 0.000 0.996 263 S CB 0.989 64.397 63.200 0.348 0.000 1.054 263 S HN 0.243 nan 8.310 nan 0.000 0.561 264 K N 0.237 120.809 120.400 0.288 0.000 2.399 264 K HA 0.305 4.625 4.320 -0.000 0.000 0.204 264 K C 0.939 177.661 176.600 0.204 0.000 1.023 264 K CA 0.348 56.780 56.287 0.241 0.000 1.127 264 K CB -0.148 32.451 32.500 0.166 0.000 0.856 264 K HN 0.945 nan 8.250 nan 0.000 0.514 265 G N 0.504 109.404 108.800 0.167 0.000 2.877 265 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.279 265 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.279 265 G C 0.329 175.163 174.900 -0.111 0.000 1.431 265 G CA -0.320 44.660 45.100 -0.200 0.000 0.883 265 G HN 0.462 nan 8.290 nan 0.000 0.547 266 G N -2.174 106.400 108.800 -0.377 0.000 2.309 266 G HA2 0.487 4.447 3.960 -0.000 0.000 0.183 266 G HA3 0.487 4.447 3.960 -0.000 0.000 0.183 266 G C 0.048 174.968 174.900 0.033 0.000 1.063 266 G CA 0.663 45.701 45.100 -0.103 0.000 0.768 266 G HN 2.401 nan 8.290 nan 0.000 0.490 267 F N -2.167 117.830 119.950 0.077 0.000 2.817 267 F HA 0.824 5.351 4.527 -0.000 0.000 0.317 267 F C -0.651 175.221 175.800 0.121 0.000 1.168 267 F CA -2.393 55.690 58.000 0.138 0.000 0.911 267 F CB 0.868 40.045 39.000 0.296 0.000 1.337 267 F HN 0.054 nan 8.300 nan 0.000 0.464 268 I N 2.108 122.939 120.570 0.435 0.000 2.441 268 I HA 0.477 4.646 4.170 -0.000 0.000 0.295 268 I C -0.815 175.577 176.117 0.457 0.000 0.994 268 I CA -0.785 60.705 61.300 0.316 0.000 1.144 268 I CB 1.965 40.100 38.000 0.226 0.000 1.314 268 I HN 0.521 nan 8.210 nan 0.000 0.445 269 M N 5.415 125.221 119.600 0.343 0.000 2.036 269 M HA 0.437 4.917 4.480 -0.000 0.000 0.337 269 M C -0.182 176.253 176.300 0.226 0.000 1.012 269 M CA -0.494 54.984 55.300 0.297 0.000 0.962 269 M CB 1.508 34.244 32.600 0.226 0.000 1.423 269 M HN 0.696 nan 8.290 nan 0.000 0.405 270 A N 5.336 128.279 122.820 0.205 0.000 2.450 270 A HA 0.742 5.062 4.320 -0.000 0.000 0.255 270 A C -0.640 177.070 177.584 0.210 0.000 1.096 270 A CA 0.002 52.165 52.037 0.211 0.000 0.778 270 A CB 0.275 19.270 19.000 -0.008 0.000 1.031 270 A HN 0.891 nan 8.150 nan 0.000 0.494 271 L N 1.933 123.397 121.223 0.401 0.000 2.466 271 L HA 0.363 4.703 4.340 -0.000 0.000 0.258 271 L C -0.187 176.798 176.870 0.191 0.000 0.973 271 L CA -0.884 54.079 54.840 0.206 0.000 0.826 271 L CB 2.340 44.446 42.059 0.078 0.000 1.372 271 L HN 0.727 nan 8.230 nan 0.000 0.409 272 K N 1.271 121.705 120.400 0.057 0.000 2.414 272 K HA 0.014 4.334 4.320 -0.000 0.000 0.272 272 K C 0.831 177.435 176.600 0.006 0.000 0.993 272 K CA -0.250 56.032 56.287 -0.009 0.000 0.964 272 K CB 0.401 32.798 32.500 -0.172 0.000 0.925 272 K HN 0.469 nan 8.250 nan 0.000 0.487 273 N N 1.715 120.414 118.700 -0.002 0.000 2.157 273 N HA -0.319 4.421 4.740 -0.000 0.000 0.198 273 N C 1.584 177.143 175.510 0.082 0.000 0.987 273 N CA 2.055 55.076 53.050 -0.049 0.000 0.899 273 N CB -0.431 38.063 38.487 0.010 0.000 1.077 273 N HN 0.639 nan 8.380 nan 0.000 0.586 274 Y N 1.742 122.173 120.300 0.217 0.000 2.128 274 Y HA -0.171 4.379 4.550 -0.000 0.000 0.284 274 Y C 2.146 178.096 175.900 0.083 0.000 1.154 274 Y CA 2.045 60.303 58.100 0.263 0.000 1.149 274 Y CB -0.517 37.992 38.460 0.082 0.000 0.976 274 Y HN 0.184 nan 8.280 nan 0.000 0.505 275 D N -0.654 119.747 120.400 0.001 0.000 2.117 275 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 275 D C 2.304 178.532 176.300 -0.120 0.000 0.987 275 D CA 1.526 55.474 54.000 -0.088 0.000 0.829 275 D CB -0.697 40.098 40.800 -0.008 0.000 0.961 275 D HN 0.539 nan 8.370 nan 0.000 0.460 276 G N 0.893 109.642 108.800 -0.085 0.000 2.408 276 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 276 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 276 G C 1.404 176.226 174.900 -0.130 0.000 1.150 276 G CA 0.743 45.791 45.100 -0.085 0.000 0.776 276 G HN 0.179 nan 8.290 nan 0.000 0.542 277 D N 0.560 120.851 120.400 -0.182 0.000 2.078 277 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 277 D C 2.735 178.929 176.300 -0.177 0.000 0.990 277 D CA 1.407 55.293 54.000 -0.190 0.000 0.827 277 D CB -0.321 40.377 40.800 -0.171 0.000 0.975 277 D HN 0.169 nan 8.370 nan 0.000 0.451 278 V N 1.333 121.082 119.914 -0.275 0.000 2.261 278 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 278 V C 2.689 178.719 176.094 -0.106 0.000 1.047 278 V CA 1.567 63.736 62.300 -0.219 0.000 1.015 278 V CB -0.602 31.023 31.823 -0.330 0.000 0.642 278 V HN 0.241 nan 8.190 nan 0.000 0.446 279 Q N 0.565 120.310 119.800 -0.091 0.000 2.170 279 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 279 Q C 2.568 178.567 176.000 -0.003 0.000 0.976 279 Q CA 1.934 57.721 55.803 -0.026 0.000 0.858 279 Q CB -0.810 27.917 28.738 -0.018 0.000 0.907 279 Q HN 0.840 nan 8.270 nan 0.000 0.433 280 S N 0.720 116.403 115.700 -0.027 0.000 2.399 280 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 280 S C 1.404 176.011 174.600 0.011 0.000 1.022 280 S CA 1.205 59.395 58.200 -0.016 0.000 0.983 280 S CB -0.101 63.076 63.200 -0.039 0.000 0.803 280 S HN 0.150 nan 8.310 nan 0.000 0.480 281 D N 1.540 121.942 120.400 0.003 0.000 2.178 281 D HA 0.118 4.758 4.640 -0.000 0.000 0.202 281 D C 1.823 178.162 176.300 0.065 0.000 0.974 281 D CA 0.731 54.746 54.000 0.025 0.000 0.841 281 D CB -0.244 40.559 40.800 0.004 0.000 0.953 281 D HN 0.448 nan 8.370 nan 0.000 0.478 282 I N 0.110 120.725 120.570 0.075 0.000 2.286 282 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 282 I C 2.232 178.503 176.117 0.256 0.000 1.104 282 I CA 0.461 61.842 61.300 0.135 0.000 1.397 282 I CB 0.077 38.148 38.000 0.119 0.000 1.072 282 I HN -0.113 nan 8.210 nan 0.000 0.417 283 V N 1.046 121.089 119.914 0.216 0.000 2.358 283 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 283 V C 2.682 179.028 176.094 0.420 0.000 1.047 283 V CA 1.838 64.310 62.300 0.287 0.000 1.035 283 V CB -1.064 30.794 31.823 0.058 0.000 0.658 283 V HN 0.450 nan 8.190 nan 0.000 0.452 284 A N -0.032 122.912 122.820 0.206 0.000 1.834 284 A HA -0.337 3.983 4.320 -0.000 0.000 0.216 284 A C 2.212 179.931 177.584 0.225 0.000 1.203 284 A CA 2.390 54.523 52.037 0.160 0.000 0.621 284 A CB -0.831 18.213 19.000 0.072 0.000 0.841 284 A HN 0.507 nan 8.150 nan 0.000 0.446 285 Q N -0.067 119.831 119.800 0.165 0.000 2.197 285 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 285 Q C 1.826 177.917 176.000 0.151 0.000 0.984 285 Q CA 2.264 58.140 55.803 0.123 0.000 0.869 285 Q CB -0.983 27.801 28.738 0.077 0.000 0.906 285 Q HN 0.575 nan 8.270 nan 0.000 0.426 286 G N -1.267 107.698 108.800 0.274 0.000 2.402 286 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 286 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 286 G C 0.965 175.959 174.900 0.156 0.000 1.162 286 G CA 0.607 45.814 45.100 0.178 0.000 0.777 286 G HN 0.418 nan 8.290 nan 0.000 0.539 287 F N 0.729 120.875 119.950 0.326 0.000 2.502 287 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 287 F C 2.202 178.053 175.800 0.084 0.000 1.111 287 F CA 1.120 59.258 58.000 0.231 0.000 1.445 287 F CB 0.630 39.736 39.000 0.176 0.000 1.081 287 F HN 0.326 nan 8.300 nan 0.000 0.558 288 G N -1.580 107.349 108.800 0.216 0.000 4.197 288 G HA2 0.194 4.154 3.960 -0.000 0.000 0.197 288 G HA3 0.194 4.154 3.960 -0.000 0.000 0.197 288 G C -0.170 174.761 174.900 0.051 0.000 1.033 288 G CA 0.202 45.362 45.100 0.100 0.000 0.876 288 G HN 0.452 nan 8.290 nan 0.000 0.314 289 S N -0.973 114.760 115.700 0.055 0.000 2.622 289 S HA 0.397 4.867 4.470 -0.000 0.000 0.275 289 S C 0.630 175.238 174.600 0.013 0.000 1.112 289 S CA -0.013 58.196 58.200 0.015 0.000 0.837 289 S CB 0.389 63.572 63.200 -0.028 0.000 1.082 289 S HN 0.594 nan 8.310 nan 0.000 0.456 290 L N 1.256 122.479 121.223 -0.000 0.000 2.187 290 L HA 0.041 4.381 4.340 -0.000 0.000 0.213 290 L C 2.500 179.383 176.870 0.022 0.000 1.100 290 L CA 1.735 56.585 54.840 0.017 0.000 0.765 290 L CB -0.901 41.157 42.059 -0.001 0.000 0.904 290 L HN 0.989 nan 8.230 nan 0.000 0.437 291 G N -0.293 108.472 108.800 -0.058 0.000 2.848 291 G HA2 0.049 4.009 3.960 -0.000 0.000 0.208 291 G HA3 0.049 4.009 3.960 -0.000 0.000 0.208 291 G C 0.940 175.816 174.900 -0.040 0.000 1.152 291 G CA -0.088 44.977 45.100 -0.059 0.000 0.789 291 G HN 0.261 nan 8.290 nan 0.000 0.531 292 L N 0.696 121.886 121.223 -0.055 0.000 2.825 292 L HA 0.591 4.931 4.340 -0.000 0.000 0.236 292 L C -0.285 176.506 176.870 -0.133 0.000 1.301 292 L CA -0.187 54.579 54.840 -0.123 0.000 0.977 292 L CB 0.440 42.439 42.059 -0.100 0.000 1.300 292 L HN 0.140 nan 8.230 nan 0.000 0.486 293 M N 1.277 120.811 119.600 -0.110 0.000 2.325 293 M HA 0.343 4.823 4.480 -0.000 0.000 0.285 293 M C -0.694 175.574 176.300 -0.054 0.000 1.119 293 M CA -0.305 54.936 55.300 -0.098 0.000 0.959 293 M CB 2.509 35.079 32.600 -0.051 0.000 1.737 293 M HN 0.220 nan 8.290 nan 0.000 0.486 294 T N 0.560 115.089 114.554 -0.043 0.000 2.909 294 T HA 0.681 5.031 4.350 -0.000 0.000 0.286 294 T C -0.407 174.313 174.700 0.033 0.000 1.002 294 T CA -0.625 61.499 62.100 0.040 0.000 1.074 294 T CB 1.575 70.503 68.868 0.100 0.000 0.984 294 T HN 0.626 nan 8.240 nan 0.000 0.495 295 S N 2.352 118.081 115.700 0.048 0.000 2.677 295 S HA 0.621 5.091 4.470 -0.000 0.000 0.283 295 S C -1.237 173.400 174.600 0.061 0.000 1.159 295 S CA -0.916 57.305 58.200 0.036 0.000 1.001 295 S CB 0.408 63.599 63.200 -0.014 0.000 1.032 295 S HN 0.869 nan 8.310 nan 0.000 0.487 296 I N 5.188 125.820 120.570 0.103 0.000 2.534 296 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 296 I C -1.494 174.715 176.117 0.153 0.000 1.077 296 I CA -1.112 60.272 61.300 0.140 0.000 1.051 296 I CB 1.549 39.665 38.000 0.192 0.000 1.234 296 I HN 0.656 nan 8.210 nan 0.000 0.425 297 L N 9.410 130.693 121.223 0.100 0.000 2.281 297 L HA 0.499 4.839 4.340 -0.000 0.000 0.285 297 L C -1.216 175.696 176.870 0.069 0.000 1.074 297 L CA 0.029 54.895 54.840 0.043 0.000 0.817 297 L CB 1.206 43.254 42.059 -0.018 0.000 1.168 297 L HN 0.328 nan 8.230 nan 0.000 0.434 298 V N 4.997 124.942 119.914 0.052 0.000 2.378 298 V HA 0.409 4.529 4.120 -0.000 0.000 0.288 298 V C 0.577 176.608 176.094 -0.106 0.000 1.016 298 V CA -0.340 61.924 62.300 -0.059 0.000 0.840 298 V CB 1.506 33.427 31.823 0.163 0.000 0.994 298 V HN 0.955 nan 8.190 nan 0.000 0.431 299 T N 3.539 117.961 114.554 -0.219 0.000 2.748 299 T HA 0.183 4.533 4.350 -0.000 0.000 0.304 299 T C -1.571 173.076 174.700 -0.088 0.000 1.041 299 T CA -0.983 61.036 62.100 -0.134 0.000 1.033 299 T CB 0.703 69.482 68.868 -0.149 0.000 0.995 299 T HN 0.418 nan 8.240 nan 0.000 0.536 300 P HA -0.058 nan 4.420 nan 0.000 0.215 300 P C 0.903 178.189 177.300 -0.025 0.000 1.153 300 P CA 1.125 64.226 63.100 0.002 0.000 0.853 300 P CB -0.121 31.585 31.700 0.010 0.000 0.788 301 D N -0.799 119.568 120.400 -0.055 0.000 2.137 301 D HA -0.102 4.538 4.640 -0.000 0.000 0.189 301 D C 1.652 177.921 176.300 -0.053 0.000 0.998 301 D CA 2.270 56.238 54.000 -0.054 0.000 0.839 301 D CB -1.059 39.703 40.800 -0.064 0.000 0.962 301 D HN 0.289 nan 8.370 nan 0.000 0.446 302 G N -0.656 108.069 108.800 -0.124 0.000 2.148 302 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.157 302 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.157 302 G C 0.464 175.313 174.900 -0.086 0.000 1.012 302 G CA 0.335 45.367 45.100 -0.114 0.000 0.677 302 G HN 0.494 nan 8.290 nan 0.000 0.506 303 K N -0.343 119.964 120.400 -0.156 0.000 2.619 303 K HA 0.398 4.718 4.320 -0.000 0.000 0.201 303 K C -0.382 176.220 176.600 0.003 0.000 1.090 303 K CA -0.071 56.242 56.287 0.044 0.000 1.063 303 K CB 0.894 33.431 32.500 0.063 0.000 0.810 303 K HN 0.146 nan 8.250 nan 0.000 0.506 304 T N 1.691 116.029 114.554 -0.360 0.000 3.170 304 T HA 0.481 4.831 4.350 -0.000 0.000 0.315 304 T C -1.382 173.115 174.700 -0.339 0.000 0.967 304 T CA -0.450 61.558 62.100 -0.153 0.000 1.024 304 T CB 0.349 69.155 68.868 -0.103 0.000 1.018 304 T HN 0.145 nan 8.240 nan 0.000 0.449 305 F N 1.173 121.145 119.950 0.037 0.000 2.563 305 F HA 0.649 5.176 4.527 -0.000 0.000 0.316 305 F C 0.346 176.155 175.800 0.015 0.000 1.076 305 F CA -1.107 56.914 58.000 0.035 0.000 0.921 305 F CB 1.984 41.012 39.000 0.046 0.000 1.209 305 F HN 0.346 nan 8.300 nan 0.000 0.462 306 E N 1.577 121.889 120.200 0.187 0.000 2.218 306 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 306 E C -1.665 174.981 176.600 0.076 0.000 0.879 306 E CA -0.405 56.043 56.400 0.081 0.000 0.762 306 E CB 2.047 31.753 29.700 0.011 0.000 1.166 306 E HN 0.583 nan 8.360 nan 0.000 0.415 307 S N 3.702 119.427 115.700 0.041 0.000 2.472 307 S HA 0.430 4.900 4.470 -0.000 0.000 0.303 307 S C -0.815 173.784 174.600 -0.001 0.000 1.099 307 S CA -0.467 57.754 58.200 0.036 0.000 1.077 307 S CB 0.887 64.106 63.200 0.031 0.000 1.031 307 S HN 0.635 nan 8.310 nan 0.000 0.487 308 E N 2.447 122.649 120.200 0.003 0.000 2.442 308 E HA 0.758 5.108 4.350 -0.000 0.000 0.271 308 E C -1.325 175.265 176.600 -0.017 0.000 1.002 308 E CA -1.410 54.975 56.400 -0.025 0.000 0.864 308 E CB 1.120 30.770 29.700 -0.082 0.000 1.573 308 E HN 0.578 nan 8.360 nan 0.000 0.456 309 A N -0.008 122.758 122.820 -0.091 0.000 2.324 309 A HA 0.665 4.985 4.320 -0.000 0.000 0.330 309 A C 0.536 177.977 177.584 -0.238 0.000 1.165 309 A CA -0.078 51.861 52.037 -0.164 0.000 0.813 309 A CB 1.163 19.947 19.000 -0.361 0.000 1.197 309 A HN 0.750 nan 8.150 nan 0.000 0.484 310 A N 1.340 124.078 122.820 -0.135 0.000 2.168 310 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 310 A C 0.961 178.499 177.584 -0.077 0.000 1.152 310 A CA 1.538 53.519 52.037 -0.094 0.000 0.716 310 A CB -1.030 17.948 19.000 -0.035 0.000 0.794 310 A HN 1.092 nan 8.150 nan 0.000 0.465 311 H N -2.835 116.224 119.070 -0.019 0.000 2.437 311 H HA 0.693 5.249 4.556 -0.000 0.000 0.338 311 H C 0.866 176.174 175.328 -0.033 0.000 1.495 311 H CA -0.440 55.592 56.048 -0.027 0.000 1.453 311 H CB 0.029 29.775 29.762 -0.026 0.000 1.707 311 H HN 0.073 nan 8.280 nan 0.000 0.655 312 G N -1.569 107.342 108.800 0.185 0.000 2.641 312 G HA2 0.266 4.226 3.960 -0.000 0.000 0.239 312 G HA3 0.266 4.226 3.960 -0.000 0.000 0.239 312 G C 0.626 175.616 174.900 0.151 0.000 1.402 312 G CA -0.282 44.870 45.100 0.088 0.000 1.046 312 G HN 0.922 nan 8.290 nan 0.000 0.565 313 T N -2.417 112.165 114.554 0.046 0.000 3.148 313 T HA 0.127 4.477 4.350 -0.000 0.000 0.253 313 T C 0.869 175.573 174.700 0.007 0.000 1.134 313 T CA 0.576 62.687 62.100 0.017 0.000 1.051 313 T CB -0.286 68.550 68.868 -0.054 0.000 0.959 313 T HN 1.221 nan 8.240 nan 0.000 0.525 314 V N 1.570 121.474 119.914 -0.016 0.000 5.616 314 V HA -0.297 3.823 4.120 -0.000 0.000 0.301 314 V C 1.820 177.902 176.094 -0.019 0.000 0.564 314 V CA 1.064 63.289 62.300 -0.126 0.000 0.653 314 V CB -3.393 28.284 31.823 -0.243 0.000 0.372 314 V HN 0.704 nan 8.190 nan 0.000 1.029 315 T N 0.104 114.686 114.554 0.046 0.000 2.624 315 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 315 T C 1.886 176.704 174.700 0.196 0.000 1.041 315 T CA 2.411 64.600 62.100 0.148 0.000 1.159 315 T CB -0.200 68.741 68.868 0.123 0.000 0.863 315 T HN 0.726 nan 8.240 nan 0.000 0.434 316 R N 0.046 120.626 120.500 0.133 0.000 2.133 316 R HA -0.156 4.184 4.340 -0.000 0.000 0.247 316 R C 2.368 178.842 176.300 0.289 0.000 1.151 316 R CA 1.897 58.106 56.100 0.182 0.000 0.971 316 R CB -0.465 29.933 30.300 0.165 0.000 0.866 316 R HN 0.684 nan 8.270 nan 0.000 0.447 317 H N -1.988 117.148 119.070 0.110 0.000 2.343 317 H HA -0.126 4.430 4.556 -0.000 0.000 0.303 317 H C 1.833 177.269 175.328 0.180 0.000 1.068 317 H CA 1.021 57.138 56.048 0.114 0.000 1.359 317 H CB -0.130 29.685 29.762 0.089 0.000 1.402 317 H HN 0.181 nan 8.280 nan 0.000 0.515 318 Y N 2.396 122.823 120.300 0.212 0.000 2.181 318 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 318 Y C 2.301 178.336 175.900 0.224 0.000 1.179 318 Y CA 1.204 59.413 58.100 0.181 0.000 1.179 318 Y CB -0.098 38.432 38.460 0.117 0.000 0.973 318 Y HN -0.012 nan 8.280 nan 0.000 0.519 319 R N 0.675 121.297 120.500 0.204 0.000 2.083 319 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 319 R C 2.181 178.503 176.300 0.037 0.000 1.137 319 R CA 1.713 57.866 56.100 0.089 0.000 0.951 319 R CB -0.658 29.709 30.300 0.113 0.000 0.851 319 R HN 0.418 nan 8.270 nan 0.000 0.434 320 K N -0.509 119.940 120.400 0.081 0.000 2.026 320 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 320 K C 2.123 178.741 176.600 0.031 0.000 1.048 320 K CA 1.560 57.876 56.287 0.048 0.000 0.929 320 K CB -0.449 32.083 32.500 0.052 0.000 0.713 320 K HN 0.132 nan 8.250 nan 0.000 0.439 321 Y N 2.405 122.664 120.300 -0.069 0.000 2.069 321 Y HA -0.336 4.214 4.550 -0.000 0.000 0.278 321 Y C 2.117 177.913 175.900 -0.173 0.000 1.175 321 Y CA 1.793 59.831 58.100 -0.103 0.000 1.134 321 Y CB -0.283 38.112 38.460 -0.108 0.000 0.965 321 Y HN 0.120 nan 8.280 nan 0.000 0.498 322 Q N 0.345 120.028 119.800 -0.194 0.000 2.376 322 Q HA -0.193 4.147 4.340 -0.000 0.000 0.211 322 Q C 0.511 176.394 176.000 -0.196 0.000 0.986 322 Q CA 1.689 57.341 55.803 -0.252 0.000 0.886 322 Q CB -0.212 28.390 28.738 -0.226 0.000 0.927 322 Q HN 0.625 nan 8.270 nan 0.000 0.457 323 K N -1.781 118.523 120.400 -0.160 0.000 3.045 323 K HA 0.351 4.671 4.320 -0.000 0.000 0.211 323 K C 0.222 176.749 176.600 -0.121 0.000 1.141 323 K CA 0.075 56.293 56.287 -0.115 0.000 1.036 323 K CB 0.407 32.868 32.500 -0.065 0.000 0.851 323 K HN 0.015 nan 8.250 nan 0.000 0.462 324 G N 1.440 110.125 108.800 -0.192 0.000 2.395 324 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.300 324 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.300 324 G C -0.758 174.085 174.900 -0.095 0.000 0.998 324 G CA 0.408 45.408 45.100 -0.166 0.000 1.046 324 G HN 0.630 nan 8.290 nan 0.000 0.513 325 E N 0.003 120.158 120.200 -0.075 0.000 2.227 325 E HA 0.351 4.701 4.350 -0.000 0.000 0.268 325 E C 0.498 177.108 176.600 0.016 0.000 0.907 325 E CA -0.823 55.565 56.400 -0.021 0.000 0.786 325 E CB 1.227 30.922 29.700 -0.009 0.000 1.191 325 E HN 0.664 nan 8.360 nan 0.000 0.411 326 E N 1.443 121.664 120.200 0.035 0.000 2.392 326 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 326 E C -0.683 175.966 176.600 0.082 0.000 1.024 326 E CA 0.077 56.520 56.400 0.072 0.000 0.903 326 E CB 0.778 30.523 29.700 0.075 0.000 0.963 326 E HN 0.138 nan 8.360 nan 0.000 0.432 327 T N 1.913 116.537 114.554 0.115 0.000 2.912 327 T HA 0.323 4.672 4.350 -0.000 0.000 0.288 327 T C -0.655 174.094 174.700 0.082 0.000 1.030 327 T CA -0.800 61.348 62.100 0.081 0.000 1.020 327 T CB 1.617 70.582 68.868 0.163 0.000 1.056 327 T HN 0.426 nan 8.240 nan 0.000 0.480 328 S N 1.943 117.630 115.700 -0.021 0.000 2.158 328 S HA 0.422 4.892 4.470 -0.000 0.000 0.160 328 S C -0.666 173.930 174.600 -0.007 0.000 1.693 328 S CA -0.530 57.664 58.200 -0.010 0.000 1.251 328 S CB -0.053 63.059 63.200 -0.147 0.000 1.153 328 S HN 0.678 nan 8.310 nan 0.000 0.439 329 T N 3.420 118.040 114.554 0.110 0.000 2.771 329 T HA 0.315 4.665 4.350 -0.000 0.000 0.281 329 T C 0.050 174.771 174.700 0.036 0.000 0.982 329 T CA -0.505 61.683 62.100 0.146 0.000 0.978 329 T CB 0.725 69.726 68.868 0.222 0.000 0.930 329 T HN 0.643 nan 8.240 nan 0.000 0.447 330 N N 1.738 120.401 118.700 -0.062 0.000 2.440 330 N HA 0.022 4.762 4.740 -0.000 0.000 0.265 330 N C 0.744 176.255 175.510 0.001 0.000 1.239 330 N CA -0.269 52.700 53.050 -0.136 0.000 0.909 330 N CB 0.402 38.783 38.487 -0.177 0.000 1.066 330 N HN 0.422 nan 8.380 nan 0.000 0.474 331 S N 3.164 118.935 115.700 0.118 0.000 2.556 331 S HA 0.114 4.584 4.470 -0.000 0.000 0.216 331 S C 1.643 176.432 174.600 0.316 0.000 0.970 331 S CA -0.381 57.985 58.200 0.277 0.000 0.912 331 S CB 0.086 63.511 63.200 0.375 0.000 0.790 331 S HN 0.573 nan 8.310 nan 0.000 0.504 332 I N 2.118 122.833 120.570 0.242 0.000 2.208 332 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 332 I C 2.758 179.025 176.117 0.249 0.000 1.097 332 I CA 1.282 62.736 61.300 0.256 0.000 1.363 332 I CB -0.495 37.539 38.000 0.057 0.000 1.051 332 I HN 0.322 nan 8.210 nan 0.000 0.413 333 A N 0.409 123.346 122.820 0.194 0.000 1.877 333 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 333 A C 2.511 180.284 177.584 0.315 0.000 1.186 333 A CA 2.251 54.419 52.037 0.219 0.000 0.620 333 A CB -0.798 18.389 19.000 0.312 0.000 0.822 333 A HN 0.402 nan 8.150 nan 0.000 0.443 334 S N 0.005 115.932 115.700 0.378 0.000 2.382 334 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 334 S C 1.790 176.659 174.600 0.447 0.000 1.027 334 S CA 1.450 59.908 58.200 0.429 0.000 0.991 334 S CB -0.523 62.973 63.200 0.493 0.000 0.823 334 S HN 0.530 nan 8.310 nan 0.000 0.469 335 I N 0.325 121.135 120.570 0.400 0.000 2.226 335 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 335 I C 1.822 178.130 176.117 0.318 0.000 1.100 335 I CA 1.334 62.829 61.300 0.324 0.000 1.374 335 I CB -0.355 37.815 38.000 0.282 0.000 1.057 335 I HN 0.198 nan 8.210 nan 0.000 0.413 336 F N 0.917 120.952 119.950 0.143 0.000 2.407 336 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 336 F C 2.485 178.345 175.800 0.099 0.000 1.097 336 F CA 0.850 58.906 58.000 0.094 0.000 1.422 336 F CB -0.843 38.196 39.000 0.065 0.000 1.067 336 F HN -0.013 nan 8.300 nan 0.000 0.539 337 A N -0.303 122.691 122.820 0.291 0.000 1.845 337 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 337 A C 2.063 179.695 177.584 0.079 0.000 1.195 337 A CA 1.674 53.804 52.037 0.155 0.000 0.616 337 A CB -1.464 17.633 19.000 0.163 0.000 0.832 337 A HN 0.461 nan 8.150 nan 0.000 0.443 338 W N 0.895 122.219 121.300 0.040 0.000 2.311 338 W HA -0.273 4.387 4.660 -0.000 0.000 0.326 338 W C 3.179 179.672 176.519 -0.043 0.000 1.239 338 W CA 2.852 60.177 57.345 -0.034 0.000 1.258 338 W CB -0.766 28.615 29.460 -0.131 0.000 1.165 338 W HN 0.494 nan 8.180 nan 0.000 0.466 339 S N 0.259 116.044 115.700 0.142 0.000 2.374 339 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 339 S C 1.938 176.506 174.600 -0.054 0.000 1.037 339 S CA 1.377 59.542 58.200 -0.059 0.000 1.024 339 S CB -0.504 62.498 63.200 -0.329 0.000 0.861 339 S HN 0.145 nan 8.310 nan 0.000 0.456 340 R N 1.336 121.824 120.500 -0.021 0.000 2.090 340 R HA 0.124 4.464 4.340 -0.000 0.000 0.228 340 R C 2.715 179.001 176.300 -0.023 0.000 1.110 340 R CA 1.240 57.332 56.100 -0.013 0.000 0.973 340 R CB -1.761 28.569 30.300 0.049 0.000 0.869 340 R HN 0.613 nan 8.270 nan 0.000 0.440 341 G N 1.210 110.011 108.800 0.002 0.000 2.421 341 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 341 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 341 G C 1.579 176.474 174.900 -0.008 0.000 1.171 341 G CA 0.371 45.462 45.100 -0.017 0.000 0.775 341 G HN 0.209 nan 8.290 nan 0.000 0.543 342 L N -0.121 121.136 121.223 0.056 0.000 2.131 342 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 342 L C 2.782 179.661 176.870 0.015 0.000 1.092 342 L CA 0.253 55.141 54.840 0.081 0.000 0.759 342 L CB -0.329 41.838 42.059 0.180 0.000 0.903 342 L HN 0.159 nan 8.230 nan 0.000 0.435 343 L N -0.428 120.777 121.223 -0.031 0.000 2.141 343 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 343 L C 2.660 179.455 176.870 -0.125 0.000 1.094 343 L CA 1.027 55.827 54.840 -0.067 0.000 0.763 343 L CB -0.168 41.843 42.059 -0.081 0.000 0.908 343 L HN 0.215 nan 8.230 nan 0.000 0.437 344 K N -0.431 119.848 120.400 -0.201 0.000 2.044 344 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 344 K C 2.084 178.538 176.600 -0.243 0.000 1.049 344 K CA 0.818 56.867 56.287 -0.396 0.000 0.945 344 K CB -0.351 31.719 32.500 -0.717 0.000 0.724 344 K HN 0.046 nan 8.250 nan 0.000 0.440 345 R N 0.907 121.333 120.500 -0.124 0.000 2.096 345 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 345 R C 2.227 178.512 176.300 -0.025 0.000 1.139 345 R CA 2.168 58.247 56.100 -0.035 0.000 0.952 345 R CB -1.226 29.084 30.300 0.016 0.000 0.854 345 R HN 0.330 nan 8.270 nan 0.000 0.436 346 G N -0.045 108.740 108.800 -0.025 0.000 2.440 346 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 346 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 346 G C 1.125 176.012 174.900 -0.022 0.000 1.154 346 G CA 0.945 46.038 45.100 -0.010 0.000 0.767 346 G HN 0.518 nan 8.290 nan 0.000 0.552 347 E N -0.169 119.998 120.200 -0.054 0.000 2.274 347 E HA 0.087 4.437 4.350 -0.000 0.000 0.194 347 E C 2.442 179.031 176.600 -0.018 0.000 0.996 347 E CA 0.088 56.462 56.400 -0.043 0.000 0.840 347 E CB -0.022 29.635 29.700 -0.072 0.000 0.772 347 E HN 0.394 nan 8.360 nan 0.000 0.491 348 L N 0.875 122.085 121.223 -0.021 0.000 2.127 348 L HA -0.079 4.261 4.340 -0.000 0.000 0.203 348 L C 1.493 178.383 176.870 0.034 0.000 1.080 348 L CA 0.777 55.633 54.840 0.026 0.000 0.768 348 L CB 0.074 42.163 42.059 0.049 0.000 0.924 348 L HN 0.024 nan 8.230 nan 0.000 0.444 349 D N -0.383 120.032 120.400 0.025 0.000 2.340 349 D HA -0.073 4.567 4.640 -0.000 0.000 0.220 349 D C 0.234 176.546 176.300 0.021 0.000 1.039 349 D CA 0.185 54.202 54.000 0.029 0.000 0.866 349 D CB -0.040 40.778 40.800 0.031 0.000 0.913 349 D HN 0.166 nan 8.370 nan 0.000 0.523 350 N N 1.251 119.960 118.700 0.015 0.000 2.727 350 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 350 N C -0.991 174.526 175.510 0.011 0.000 1.040 350 N CA 0.586 53.643 53.050 0.012 0.000 0.712 350 N CB -1.270 37.225 38.487 0.014 0.000 0.912 350 N HN 0.030 nan 8.380 nan 0.000 0.545 351 T N 1.003 115.563 114.554 0.012 0.000 3.368 351 T HA 0.222 4.572 4.350 -0.000 0.000 0.321 351 T C -1.197 173.513 174.700 0.017 0.000 1.830 351 T CA -0.953 61.156 62.100 0.014 0.000 1.494 351 T CB 1.327 70.205 68.868 0.017 0.000 1.045 351 T HN 0.172 nan 8.240 nan 0.000 0.729 352 P HA -0.231 nan 4.420 nan 0.000 0.220 352 P C 1.319 178.633 177.300 0.024 0.000 1.142 352 P CA 0.941 64.049 63.100 0.014 0.000 0.801 352 P CB 0.222 31.928 31.700 0.011 0.000 0.764 353 A N -0.316 122.521 122.820 0.029 0.000 1.935 353 A HA -0.023 4.297 4.320 -0.000 0.000 0.214 353 A C 2.383 180.014 177.584 0.077 0.000 1.178 353 A CA 0.519 52.583 52.037 0.044 0.000 0.640 353 A CB -1.314 17.704 19.000 0.029 0.000 0.825 353 A HN 0.144 nan 8.150 nan 0.000 0.447 354 L N -0.221 121.044 121.223 0.069 0.000 2.017 354 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 354 L C 2.656 179.602 176.870 0.125 0.000 1.073 354 L CA 1.877 56.784 54.840 0.113 0.000 0.745 354 L CB -0.501 41.601 42.059 0.073 0.000 0.894 354 L HN 0.537 nan 8.230 nan 0.000 0.432 355 C N 0.101 119.434 119.300 0.055 0.000 2.393 355 C HA -0.239 4.221 4.460 -0.000 0.000 0.276 355 C C 2.673 177.665 174.990 0.004 0.000 1.215 355 C CA 1.123 60.150 59.018 0.015 0.000 1.743 355 C CB -0.985 26.753 27.740 -0.003 0.000 2.044 355 C HN 0.472 nan 8.230 nan 0.000 0.464 356 K N -0.090 120.325 120.400 0.026 0.000 2.074 356 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 356 K C 1.821 178.422 176.600 0.002 0.000 1.048 356 K CA 1.806 58.100 56.287 0.011 0.000 0.926 356 K CB -0.464 32.057 32.500 0.034 0.000 0.713 356 K HN 0.559 nan 8.250 nan 0.000 0.444 357 F N 1.776 121.688 119.950 -0.063 0.000 2.102 357 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 357 F C 2.217 177.945 175.800 -0.120 0.000 1.105 357 F CA 1.304 59.249 58.000 -0.093 0.000 1.239 357 F CB -0.624 38.335 39.000 -0.068 0.000 0.991 357 F HN -0.015 nan 8.300 nan 0.000 0.474 358 A N 0.960 123.615 122.820 -0.276 0.000 1.873 358 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 358 A C 2.165 179.509 177.584 -0.399 0.000 1.193 358 A CA 2.130 53.951 52.037 -0.360 0.000 0.629 358 A CB -1.167 17.753 19.000 -0.133 0.000 0.826 358 A HN 0.576 nan 8.150 nan 0.000 0.447 359 N N 0.053 118.597 118.700 -0.260 0.000 2.120 359 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 359 N C 1.697 177.054 175.510 -0.256 0.000 1.024 359 N CA 1.701 54.620 53.050 -0.219 0.000 0.852 359 N CB -0.432 37.979 38.487 -0.127 0.000 1.003 359 N HN 0.601 nan 8.380 nan 0.000 0.424 360 I N 0.976 121.371 120.570 -0.292 0.000 2.439 360 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 360 I C 2.376 178.264 176.117 -0.382 0.000 1.139 360 I CA 0.435 61.567 61.300 -0.279 0.000 1.438 360 I CB -0.136 37.727 38.000 -0.229 0.000 1.085 360 I HN 0.120 nan 8.210 nan 0.000 0.427 361 L N 0.883 121.740 121.223 -0.610 0.000 2.046 361 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 361 L C 2.428 179.040 176.870 -0.430 0.000 1.077 361 L CA 1.886 56.353 54.840 -0.622 0.000 0.747 361 L CB -0.191 41.360 42.059 -0.847 0.000 0.896 361 L HN 0.309 nan 8.230 nan 0.000 0.432 362 E N -0.998 118.916 120.200 -0.477 0.000 2.046 362 E HA -0.215 4.135 4.350 -0.000 0.000 0.190 362 E C 2.241 178.752 176.600 -0.148 0.000 0.982 362 E CA 1.324 57.424 56.400 -0.500 0.000 0.800 362 E CB -0.006 29.323 29.700 -0.619 0.000 0.756 362 E HN 0.339 nan 8.360 nan 0.000 0.449 363 S N 0.133 115.748 115.700 -0.141 0.000 2.370 363 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 363 S C 2.038 176.614 174.600 -0.039 0.000 1.033 363 S CA 1.349 59.515 58.200 -0.057 0.000 1.011 363 S CB -0.195 62.960 63.200 -0.075 0.000 0.852 363 S HN 0.351 nan 8.310 nan 0.000 0.457 364 A N 0.280 123.043 122.820 -0.096 0.000 1.898 364 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 364 A C 2.358 179.926 177.584 -0.027 0.000 1.181 364 A CA 2.151 54.140 52.037 -0.079 0.000 0.620 364 A CB -1.456 17.460 19.000 -0.139 0.000 0.819 364 A HN 0.586 nan 8.150 nan 0.000 0.442 365 T N 0.695 115.250 114.554 0.002 0.000 2.708 365 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 365 T C 1.810 176.648 174.700 0.230 0.000 1.037 365 T CA 1.561 63.736 62.100 0.125 0.000 1.146 365 T CB -0.388 68.624 68.868 0.240 0.000 0.865 365 T HN 0.388 nan 8.240 nan 0.000 0.435 366 L N 1.028 122.383 121.223 0.219 0.000 2.044 366 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 366 L C 2.516 179.467 176.870 0.135 0.000 1.075 366 L CA 0.926 55.881 54.840 0.191 0.000 0.747 366 L CB -0.691 41.474 42.059 0.177 0.000 0.903 366 L HN 0.185 nan 8.230 nan 0.000 0.435 367 N N -0.227 118.526 118.700 0.089 0.000 2.364 367 N HA -0.136 4.604 4.740 -0.000 0.000 0.183 367 N C 1.751 177.302 175.510 0.069 0.000 1.022 367 N CA 1.578 54.665 53.050 0.061 0.000 0.883 367 N CB -0.409 38.094 38.487 0.028 0.000 0.965 367 N HN 0.327 nan 8.380 nan 0.000 0.438 368 T N 0.066 114.670 114.554 0.083 0.000 2.881 368 T HA -0.022 4.328 4.350 -0.000 0.000 0.270 368 T C 2.053 176.855 174.700 0.169 0.000 1.068 368 T CA 0.645 62.795 62.100 0.083 0.000 1.131 368 T CB 0.098 68.967 68.868 0.002 0.000 0.871 368 T HN 0.018 nan 8.240 nan 0.000 0.479 369 V N 0.273 120.307 119.914 0.201 0.000 2.521 369 V HA 0.003 4.123 4.120 -0.000 0.000 0.239 369 V C 2.474 178.630 176.094 0.102 0.000 1.053 369 V CA 0.860 63.263 62.300 0.171 0.000 1.073 369 V CB -0.307 31.607 31.823 0.153 0.000 0.746 369 V HN 0.206 nan 8.190 nan 0.000 0.476 370 Q N 0.372 120.225 119.800 0.088 0.000 1.975 370 Q HA -0.214 4.126 4.340 -0.000 0.000 0.205 370 Q C 2.266 178.298 176.000 0.053 0.000 0.990 370 Q CA 2.194 58.035 55.803 0.063 0.000 0.845 370 Q CB -0.345 28.428 28.738 0.057 0.000 0.913 370 Q HN 0.569 nan 8.270 nan 0.000 0.420 371 Q N -0.160 119.670 119.800 0.049 0.000 2.036 371 Q HA -0.033 4.307 4.340 -0.000 0.000 0.195 371 Q C 1.749 177.772 176.000 0.038 0.000 0.971 371 Q CA 1.413 57.239 55.803 0.037 0.000 0.826 371 Q CB -0.346 28.409 28.738 0.027 0.000 0.896 371 Q HN 0.494 nan 8.270 nan 0.000 0.449 372 D N -0.010 120.416 120.400 0.044 0.000 2.264 372 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 372 D C 0.949 177.282 176.300 0.055 0.000 0.966 372 D CA 1.176 55.202 54.000 0.042 0.000 0.864 372 D CB -0.141 40.681 40.800 0.038 0.000 0.933 372 D HN 0.496 nan 8.370 nan 0.000 0.499 373 G N 0.848 109.691 108.800 0.071 0.000 2.160 373 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 373 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 373 G C 0.149 175.110 174.900 0.101 0.000 1.008 373 G CA -0.033 45.112 45.100 0.075 0.000 0.724 373 G HN 0.383 nan 8.290 nan 0.000 0.514 374 I N 1.219 121.874 120.570 0.143 0.000 2.307 374 I HA 0.599 4.769 4.170 -0.000 0.000 0.289 374 I C 0.731 177.036 176.117 0.314 0.000 1.021 374 I CA -0.526 60.895 61.300 0.202 0.000 1.224 374 I CB 0.934 39.047 38.000 0.188 0.000 1.376 374 I HN 0.337 nan 8.210 nan 0.000 0.470 375 M N 3.745 123.472 119.600 0.211 0.000 2.631 375 M HA 0.630 5.110 4.480 -0.000 0.000 0.288 375 M C -0.501 175.820 176.300 0.035 0.000 1.260 375 M CA -0.712 54.619 55.300 0.052 0.000 0.842 375 M CB 2.173 34.777 32.600 0.007 0.000 1.743 375 M HN 0.353 nan 8.290 nan 0.000 0.461 376 T N -1.275 113.172 114.554 -0.177 0.000 2.816 376 T HA 0.250 4.600 4.350 -0.000 0.000 0.282 376 T C 0.825 175.447 174.700 -0.131 0.000 0.993 376 T CA -0.695 61.339 62.100 -0.111 0.000 0.994 376 T CB 1.534 70.261 68.868 -0.235 0.000 1.025 376 T HN 0.917 nan 8.240 nan 0.000 0.529 377 K N 0.844 121.013 120.400 -0.386 0.000 2.074 377 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 377 K C 1.912 178.308 176.600 -0.340 0.000 1.048 377 K CA 2.067 57.892 56.287 -0.770 0.000 0.926 377 K CB -0.417 31.299 32.500 -1.305 0.000 0.713 377 K HN 0.800 nan 8.250 nan 0.000 0.444 378 D N 0.859 121.121 120.400 -0.231 0.000 2.149 378 D HA -0.234 4.406 4.640 -0.000 0.000 0.198 378 D C 1.914 178.154 176.300 -0.099 0.000 0.990 378 D CA 1.238 55.158 54.000 -0.135 0.000 0.839 378 D CB -0.416 40.323 40.800 -0.102 0.000 0.948 378 D HN 0.361 nan 8.370 nan 0.000 0.460 379 L N 0.102 121.263 121.223 -0.103 0.000 2.341 379 L HA 0.140 4.480 4.340 -0.000 0.000 0.214 379 L C 2.775 179.631 176.870 -0.023 0.000 1.115 379 L CA 0.583 55.386 54.840 -0.062 0.000 0.820 379 L CB -0.288 41.723 42.059 -0.080 0.000 0.944 379 L HN 0.045 nan 8.230 nan 0.000 0.452 380 A N 0.459 123.273 122.820 -0.010 0.000 1.929 380 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 380 A C 2.224 179.825 177.584 0.027 0.000 1.176 380 A CA 0.964 53.032 52.037 0.051 0.000 0.628 380 A CB -0.369 18.733 19.000 0.169 0.000 0.816 380 A HN 0.321 nan 8.150 nan 0.000 0.444 381 L N -0.801 120.415 121.223 -0.011 0.000 2.093 381 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 381 L C 2.954 179.816 176.870 -0.013 0.000 1.085 381 L CA 0.981 55.813 54.840 -0.013 0.000 0.755 381 L CB -0.570 41.466 42.059 -0.038 0.000 0.904 381 L HN 0.416 nan 8.230 nan 0.000 0.435 382 A N -1.289 121.520 122.820 -0.019 0.000 2.178 382 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 382 A C 2.299 179.878 177.584 -0.008 0.000 1.157 382 A CA 1.395 53.422 52.037 -0.016 0.000 0.689 382 A CB -0.853 18.139 19.000 -0.014 0.000 0.787 382 A HN 0.534 nan 8.150 nan 0.000 0.465 383 C N -2.678 116.623 119.300 0.001 0.000 2.504 383 C HA 0.433 4.893 4.460 -0.000 0.000 0.279 383 C C 2.193 177.187 174.990 0.006 0.000 1.358 383 C CA 0.868 59.890 59.018 0.007 0.000 1.747 383 C CB -0.308 27.443 27.740 0.019 0.000 2.037 383 C HN 0.995 nan 8.230 nan 0.000 0.503 384 G N 0.414 109.218 108.800 0.007 0.000 2.192 384 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.193 384 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.193 384 G C -0.345 174.565 174.900 0.017 0.000 0.999 384 G CA -0.326 44.777 45.100 0.006 0.000 0.659 384 G HN 0.429 nan 8.290 nan 0.000 0.503 385 N N 1.786 120.504 118.700 0.030 0.000 2.415 385 N HA 0.248 4.988 4.740 -0.000 0.000 0.246 385 N C 0.460 176.010 175.510 0.066 0.000 1.078 385 N CA -0.354 52.722 53.050 0.043 0.000 0.942 385 N CB 0.762 39.280 38.487 0.051 0.000 1.140 385 N HN 0.236 nan 8.380 nan 0.000 0.501 386 N N 0.917 119.649 118.700 0.053 0.000 2.398 386 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 386 N C -0.084 175.479 175.510 0.087 0.000 1.122 386 N CA 0.186 53.277 53.050 0.068 0.000 0.866 386 N CB 0.667 39.177 38.487 0.039 0.000 0.970 386 N HN 0.666 nan 8.380 nan 0.000 0.462 387 E N 0.902 121.141 120.200 0.064 0.000 2.344 387 E HA 0.083 4.433 4.350 -0.000 0.000 0.270 387 E C 0.806 177.407 176.600 0.000 0.000 1.021 387 E CA -0.524 55.893 56.400 0.028 0.000 0.887 387 E CB 1.447 31.149 29.700 0.004 0.000 0.997 387 E HN -0.160 nan 8.360 nan 0.000 0.429 388 R N 2.467 122.922 120.500 -0.075 0.000 2.105 388 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 388 R C 1.794 177.805 176.300 -0.482 0.000 1.135 388 R CA 1.925 57.834 56.100 -0.317 0.000 0.967 388 R CB -0.887 29.291 30.300 -0.203 0.000 0.861 388 R HN 0.747 nan 8.270 nan 0.000 0.442 389 S N -0.604 114.957 115.700 -0.232 0.000 2.595 389 S HA 0.026 4.496 4.470 -0.000 0.000 0.235 389 S C 1.720 176.238 174.600 -0.136 0.000 0.974 389 S CA 0.712 58.807 58.200 -0.175 0.000 0.942 389 S CB -0.020 63.126 63.200 -0.091 0.000 0.766 389 S HN 0.351 nan 8.310 nan 0.000 0.536 390 A N 0.440 123.183 122.820 -0.128 0.000 2.081 390 A HA 0.405 4.725 4.320 -0.000 0.000 0.214 390 A C 0.614 178.245 177.584 0.077 0.000 1.158 390 A CA 0.106 52.145 52.037 0.004 0.000 0.724 390 A CB -0.264 18.785 19.000 0.082 0.000 0.826 390 A HN 0.806 nan 8.150 nan 0.000 0.463 391 Y N -2.834 117.474 120.300 0.014 0.000 2.605 391 Y HA 0.664 5.214 4.550 -0.000 0.000 0.343 391 Y C -0.205 175.717 175.900 0.036 0.000 1.036 391 Y CA -1.472 56.640 58.100 0.020 0.000 1.065 391 Y CB 0.699 39.159 38.460 -0.001 0.000 1.288 391 Y HN 0.208 nan 8.280 nan 0.000 0.481 392 V N -0.946 119.133 119.914 0.275 0.000 3.488 392 V HA 0.846 4.966 4.120 -0.000 0.000 0.291 392 V C 0.163 176.436 176.094 0.298 0.000 1.163 392 V CA -0.184 62.237 62.300 0.201 0.000 0.971 392 V CB 0.942 32.883 31.823 0.198 0.000 1.245 392 V HN 1.200 nan 8.190 nan 0.000 0.456 393 T N -3.235 111.449 114.554 0.218 0.000 2.912 393 T HA 0.352 4.702 4.350 -0.000 0.000 0.280 393 T C 1.033 175.865 174.700 0.219 0.000 0.989 393 T CA 0.397 62.622 62.100 0.208 0.000 0.995 393 T CB 0.898 69.859 68.868 0.157 0.000 1.077 393 T HN 0.820 nan 8.240 nan 0.000 0.531 394 T N 1.265 115.936 114.554 0.195 0.000 2.635 394 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 394 T C 1.692 176.525 174.700 0.223 0.000 1.040 394 T CA 2.103 64.328 62.100 0.209 0.000 1.156 394 T CB -0.483 68.497 68.868 0.186 0.000 0.863 394 T HN 0.761 nan 8.240 nan 0.000 0.430 395 E N 1.118 121.426 120.200 0.180 0.000 2.047 395 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 395 E C 2.316 178.989 176.600 0.121 0.000 0.987 395 E CA 0.966 57.451 56.400 0.142 0.000 0.799 395 E CB -0.292 29.483 29.700 0.125 0.000 0.752 395 E HN 0.575 nan 8.360 nan 0.000 0.449 396 E N -0.057 120.222 120.200 0.132 0.000 2.049 396 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 396 E C 1.843 178.511 176.600 0.114 0.000 1.007 396 E CA 1.204 57.669 56.400 0.110 0.000 0.809 396 E CB -0.299 29.473 29.700 0.120 0.000 0.749 396 E HN 0.206 nan 8.360 nan 0.000 0.450 397 F N 1.273 121.267 119.950 0.073 0.000 2.161 397 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 397 F C 1.860 177.696 175.800 0.060 0.000 1.089 397 F CA 1.332 59.373 58.000 0.069 0.000 1.282 397 F CB -0.139 38.908 39.000 0.080 0.000 1.010 397 F HN -0.061 nan 8.300 nan 0.000 0.485 398 L N -0.287 120.880 121.223 -0.093 0.000 2.109 398 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 398 L C 2.168 178.941 176.870 -0.162 0.000 1.086 398 L CA 1.263 56.002 54.840 -0.168 0.000 0.760 398 L CB -0.772 41.296 42.059 0.015 0.000 0.910 398 L HN 0.022 nan 8.230 nan 0.000 0.437 399 D N 0.260 120.612 120.400 -0.081 0.000 2.149 399 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 399 D C 2.210 178.452 176.300 -0.097 0.000 0.990 399 D CA 1.502 55.467 54.000 -0.059 0.000 0.839 399 D CB -0.027 40.764 40.800 -0.017 0.000 0.948 399 D HN 0.317 nan 8.370 nan 0.000 0.460 400 A N 0.451 123.186 122.820 -0.141 0.000 1.930 400 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 400 A C 2.483 179.940 177.584 -0.212 0.000 1.175 400 A CA 1.087 53.034 52.037 -0.150 0.000 0.627 400 A CB -0.569 18.351 19.000 -0.134 0.000 0.815 400 A HN 0.159 nan 8.150 nan 0.000 0.443 401 V N 0.077 119.775 119.914 -0.359 0.000 2.453 401 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 401 V C 2.464 178.456 176.094 -0.169 0.000 1.048 401 V CA 2.104 64.217 62.300 -0.311 0.000 1.049 401 V CB -0.686 30.886 31.823 -0.419 0.000 0.672 401 V HN 0.803 nan 8.190 nan 0.000 0.457 402 E N 0.564 120.685 120.200 -0.132 0.000 2.051 402 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 402 E C 2.296 178.879 176.600 -0.027 0.000 0.991 402 E CA 1.473 57.841 56.400 -0.053 0.000 0.799 402 E CB -0.082 29.602 29.700 -0.027 0.000 0.748 402 E HN 0.529 nan 8.360 nan 0.000 0.449 403 K N 0.250 120.624 120.400 -0.044 0.000 2.026 403 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 403 K C 2.446 179.027 176.600 -0.032 0.000 1.048 403 K CA 1.442 57.712 56.287 -0.028 0.000 0.929 403 K CB -0.122 32.359 32.500 -0.031 0.000 0.713 403 K HN 0.007 nan 8.250 nan 0.000 0.439 404 R N 0.958 121.426 120.500 -0.053 0.000 2.148 404 R HA -0.051 4.289 4.340 -0.000 0.000 0.227 404 R C 2.231 178.494 176.300 -0.062 0.000 1.103 404 R CA 0.704 56.773 56.100 -0.052 0.000 0.983 404 R CB -0.102 30.162 30.300 -0.059 0.000 0.874 404 R HN 0.202 nan 8.270 nan 0.000 0.451 405 L N 0.672 121.849 121.223 -0.077 0.000 2.027 405 L HA -0.206 4.134 4.340 -0.000 0.000 0.206 405 L C 1.976 178.804 176.870 -0.070 0.000 1.074 405 L CA 1.752 56.521 54.840 -0.118 0.000 0.745 405 L CB -0.361 41.603 42.059 -0.158 0.000 0.898 405 L HN 0.407 nan 8.230 nan 0.000 0.433 406 Q N -0.417 119.395 119.800 0.020 0.000 2.135 406 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 406 Q C 2.089 178.101 176.000 0.021 0.000 0.981 406 Q CA 1.464 57.316 55.803 0.083 0.000 0.856 406 Q CB -0.000 28.785 28.738 0.080 0.000 0.902 406 Q HN 0.413 nan 8.270 nan 0.000 0.425 407 K N 1.172 121.567 120.400 -0.009 0.000 1.984 407 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 407 K C 1.727 178.311 176.600 -0.026 0.000 1.046 407 K CA 1.183 57.458 56.287 -0.020 0.000 0.934 407 K CB -0.410 32.076 32.500 -0.023 0.000 0.717 407 K HN 0.310 nan 8.250 nan 0.000 0.438 408 E N 0.576 120.753 120.200 -0.040 0.000 2.463 408 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 408 E C 1.771 178.346 176.600 -0.042 0.000 1.045 408 E CA 0.379 56.751 56.400 -0.047 0.000 0.872 408 E CB -0.146 29.513 29.700 -0.069 0.000 0.797 408 E HN 0.309 nan 8.360 nan 0.000 0.538 409 I N 0.258 120.812 120.570 -0.028 0.000 2.867 409 I HA -0.122 4.048 4.170 -0.000 0.000 0.265 409 I C 1.857 177.988 176.117 0.023 0.000 1.162 409 I CA 0.278 61.582 61.300 0.006 0.000 1.471 409 I CB 0.021 38.046 38.000 0.042 0.000 1.123 409 I HN -0.075 nan 8.210 nan 0.000 0.440 410 K N 1.140 121.540 120.400 -0.001 0.000 2.444 410 K HA -0.125 4.195 4.320 -0.000 0.000 0.200 410 K C 0.862 177.461 176.600 -0.002 0.000 1.045 410 K CA 1.003 57.276 56.287 -0.023 0.000 0.934 410 K CB -0.131 32.342 32.500 -0.045 0.000 0.756 410 K HN 0.434 nan 8.250 nan 0.000 0.477 411 S N 0.000 115.703 115.700 0.005 0.000 2.498 411 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 411 S CA 0.000 58.206 58.200 0.010 0.000 1.107 411 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 411 S HN 0.000 nan 8.310 nan 0.000 0.517