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 1ypz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSLRYFYT AVSRPGLGEP WFIIVGYVDD MQVLRFSSKE ETPRMXXXAP DATA SEQUENCE WLEQEEADNW EQQTRIVTIQ GQLSERNLMT LVHFYNKSMD DSHTLQWLQG DATA SEQUENCE cDVEPDRHLc LWYNQLAYDS EDLPTLNENP SScTXXXXXX XXXXXXXVGN DATA SEQUENCE STVPHISQDL KSHcSDLLQK YLEKGKERLL RSDPPKAHVT RHPRPEGDVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE LGKEQSYTcH VYHEGLPEPL ILRWGG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.996 174.900 0.161 0.000 0.946 1 G CA 0.000 45.163 45.100 0.105 0.000 0.502 2 S N 0.258 115.992 115.700 0.057 0.000 2.617 2 S HA 0.753 5.223 4.470 -0.000 0.000 0.259 2 S C -0.059 174.540 174.600 -0.002 0.000 1.301 2 S CA 0.037 58.286 58.200 0.082 0.000 0.984 2 S CB 0.710 63.925 63.200 0.026 0.000 0.954 2 S HN 0.699 nan 8.310 nan 0.000 0.572 3 H N -0.840 118.272 119.070 0.070 0.000 3.042 3 H HA 0.521 5.077 4.556 -0.000 0.000 0.346 3 H C -1.286 174.094 175.328 0.087 0.000 1.294 3 H CA -0.303 55.796 56.048 0.085 0.000 1.141 3 H CB 1.844 31.671 29.762 0.108 0.000 1.872 3 H HN 0.635 nan 8.280 nan 0.000 0.541 4 S N 2.176 117.990 115.700 0.190 0.000 2.649 4 S HA 0.439 4.909 4.470 -0.000 0.000 0.274 4 S C -1.858 172.820 174.600 0.130 0.000 1.176 4 S CA -0.851 57.429 58.200 0.134 0.000 0.988 4 S CB 1.087 64.309 63.200 0.036 0.000 1.071 4 S HN 0.548 nan 8.310 nan 0.000 0.478 5 L N 2.902 124.217 121.223 0.152 0.000 2.334 5 L HA 0.915 5.255 4.340 -0.000 0.000 0.277 5 L C -0.323 176.608 176.870 0.102 0.000 1.075 5 L CA 0.213 55.126 54.840 0.122 0.000 0.804 5 L CB 1.105 43.290 42.059 0.210 0.000 1.174 5 L HN 0.910 nan 8.230 nan 0.000 0.438 6 R N 2.891 123.414 120.500 0.040 0.000 2.698 6 R HA 0.617 4.957 4.340 -0.000 0.000 0.275 6 R C -1.850 174.461 176.300 0.019 0.000 1.001 6 R CA -0.488 55.660 56.100 0.081 0.000 0.896 6 R CB 1.624 32.053 30.300 0.215 0.000 1.218 6 R HN 0.569 nan 8.270 nan 0.000 0.462 7 Y N 2.181 122.520 120.300 0.065 0.000 2.391 7 Y HA 0.521 5.071 4.550 -0.000 0.000 0.341 7 Y C -0.778 175.181 175.900 0.099 0.000 0.965 7 Y CA -0.734 57.477 58.100 0.186 0.000 1.067 7 Y CB 1.416 39.926 38.460 0.084 0.000 1.199 7 Y HN 0.367 nan 8.280 nan 0.000 0.450 8 F N 3.409 123.511 119.950 0.253 0.000 2.382 8 F HA 0.292 4.819 4.527 -0.000 0.000 0.361 8 F C -0.411 175.538 175.800 0.249 0.000 1.109 8 F CA -1.505 56.631 58.000 0.227 0.000 1.031 8 F CB 0.429 39.526 39.000 0.161 0.000 1.234 8 F HN 0.431 nan 8.300 nan 0.000 0.445 9 Y N 2.543 122.990 120.300 0.245 0.000 2.299 9 Y HA 0.642 5.192 4.550 -0.000 0.000 0.326 9 Y C -0.346 175.669 175.900 0.192 0.000 1.164 9 Y CA -0.080 58.120 58.100 0.166 0.000 1.234 9 Y CB 1.034 39.519 38.460 0.041 0.000 1.219 9 Y HN 0.567 nan 8.280 nan 0.000 0.497 10 T N 5.066 119.472 114.554 -0.247 0.000 3.172 10 T HA 0.694 5.044 4.350 -0.000 0.000 0.320 10 T C -1.375 173.154 174.700 -0.284 0.000 1.085 10 T CA -0.581 61.504 62.100 -0.026 0.000 1.052 10 T CB 1.032 69.955 68.868 0.092 0.000 1.107 10 T HN 0.824 nan 8.240 nan 0.000 0.458 11 A N 2.543 125.356 122.820 -0.011 0.000 2.435 11 A HA 0.968 5.288 4.320 -0.000 0.000 0.304 11 A C -0.981 176.708 177.584 0.176 0.000 1.064 11 A CA -0.736 51.311 52.037 0.016 0.000 0.727 11 A CB 1.485 20.569 19.000 0.140 0.000 1.284 11 A HN 0.698 nan 8.150 nan 0.000 0.415 12 V N 0.960 121.032 119.914 0.264 0.000 3.007 12 V HA 0.777 4.897 4.120 -0.000 0.000 0.311 12 V C 0.130 176.362 176.094 0.230 0.000 1.120 12 V CA -0.350 62.111 62.300 0.269 0.000 0.980 12 V CB 2.234 34.266 31.823 0.349 0.000 1.033 12 V HN 1.250 nan 8.190 nan 0.000 0.429 13 S N 3.162 118.951 115.700 0.148 0.000 2.607 13 S HA 0.855 5.325 4.470 -0.000 0.000 0.303 13 S C -0.510 174.121 174.600 0.053 0.000 1.086 13 S CA -0.949 57.314 58.200 0.106 0.000 0.995 13 S CB 2.817 66.065 63.200 0.081 0.000 1.084 13 S HN 0.766 nan 8.310 nan 0.000 0.507 14 R N 0.432 120.955 120.500 0.038 0.000 3.117 14 R HA 0.573 4.913 4.340 -0.000 0.000 0.137 14 R C -2.271 174.025 176.300 -0.007 0.000 0.996 14 R CA -1.655 54.448 56.100 0.004 0.000 0.604 14 R CB -1.205 29.104 30.300 0.015 0.000 1.038 14 R HN 0.368 nan 8.270 nan 0.000 0.389 15 P HA 0.011 nan 4.420 nan 0.000 0.335 15 P C 0.371 177.680 177.300 0.016 0.000 1.416 15 P CA 0.215 63.316 63.100 0.000 0.000 0.828 15 P CB -0.159 31.543 31.700 0.004 0.000 1.966 16 G N -0.726 108.087 108.800 0.022 0.000 3.609 16 G HA2 0.121 4.081 3.960 -0.000 0.000 0.280 16 G HA3 0.121 4.081 3.960 -0.000 0.000 0.280 16 G C 0.755 175.680 174.900 0.040 0.000 1.155 16 G CA -0.173 44.947 45.100 0.034 0.000 0.876 16 G HN 0.214 nan 8.290 nan 0.000 0.535 17 L N 0.137 121.384 121.223 0.040 0.000 2.633 17 L HA 0.060 4.400 4.340 -0.000 0.000 0.235 17 L C 2.428 179.331 176.870 0.056 0.000 1.163 17 L CA 0.637 55.503 54.840 0.044 0.000 0.859 17 L CB -0.335 41.749 42.059 0.042 0.000 0.973 17 L HN 0.416 nan 8.230 nan 0.000 0.451 18 G N 1.176 110.014 108.800 0.063 0.000 3.246 18 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.227 18 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.227 18 G C 0.433 175.388 174.900 0.091 0.000 1.291 18 G CA 0.599 45.744 45.100 0.075 0.000 0.900 18 G HN 0.681 nan 8.290 nan 0.000 0.538 19 E N 2.793 123.047 120.200 0.090 0.000 2.271 19 E HA 0.436 4.786 4.350 -0.000 0.000 0.255 19 E C -2.238 174.446 176.600 0.141 0.000 1.177 19 E CA -1.048 55.417 56.400 0.109 0.000 0.946 19 E CB 0.216 29.972 29.700 0.094 0.000 1.009 19 E HN 0.424 nan 8.360 nan 0.000 0.451 20 P HA 0.101 nan 4.420 nan 0.000 0.276 20 P C -1.282 176.164 177.300 0.244 0.000 1.252 20 P CA -0.618 62.600 63.100 0.196 0.000 0.802 20 P CB 0.472 32.282 31.700 0.184 0.000 1.035 21 W N 3.668 125.037 121.300 0.115 0.000 2.512 21 W HA 0.616 5.276 4.660 -0.000 0.000 0.335 21 W C -1.555 175.068 176.519 0.174 0.000 1.088 21 W CA -0.298 57.099 57.345 0.087 0.000 1.236 21 W CB 0.682 30.161 29.460 0.031 0.000 1.307 21 W HN 0.371 nan 8.180 nan 0.000 0.567 22 F N 5.836 124.784 119.950 -1.670 0.000 2.703 22 F HA 0.727 5.254 4.527 -0.000 0.000 0.308 22 F C -2.023 173.055 175.800 -1.204 0.000 1.126 22 F CA -1.863 55.276 58.000 -1.434 0.000 0.959 22 F CB 0.545 39.099 39.000 -0.744 0.000 1.297 22 F HN 0.248 nan 8.300 nan 0.000 0.441 23 I N 3.188 123.445 120.570 -0.523 0.000 3.074 23 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 23 I C -1.006 175.210 176.117 0.166 0.000 1.153 23 I CA -1.043 60.141 61.300 -0.193 0.000 0.993 23 I CB 2.653 40.586 38.000 -0.112 0.000 1.237 23 I HN 0.677 nan 8.210 nan 0.000 0.443 24 I N 4.844 125.576 120.570 0.269 0.000 2.867 24 I HA 0.116 4.286 4.170 -0.000 0.000 0.282 24 I C -0.354 175.933 176.117 0.283 0.000 1.437 24 I CA -0.506 60.984 61.300 0.317 0.000 0.918 24 I CB 1.307 39.527 38.000 0.368 0.000 1.612 24 I HN 0.213 nan 8.210 nan 0.000 0.592 25 V N 0.735 120.801 119.914 0.253 0.000 2.655 25 V HA 0.710 4.829 4.120 -0.000 0.000 0.300 25 V C 0.617 176.855 176.094 0.239 0.000 1.044 25 V CA 0.015 62.425 62.300 0.184 0.000 1.095 25 V CB 0.908 32.842 31.823 0.185 0.000 0.952 25 V HN 0.648 nan 8.190 nan 0.000 0.485 26 G N 3.815 112.635 108.800 0.034 0.000 2.644 26 G HA2 0.611 4.571 3.960 -0.000 0.000 0.300 26 G HA3 0.611 4.571 3.960 -0.000 0.000 0.300 26 G C -1.332 173.478 174.900 -0.150 0.000 1.395 26 G CA -0.483 44.544 45.100 -0.123 0.000 0.964 26 G HN 0.636 nan 8.290 nan 0.000 0.511 27 Y N 0.842 121.053 120.300 -0.148 0.000 2.519 27 Y HA 0.681 5.231 4.550 -0.000 0.000 0.324 27 Y C 0.232 176.059 175.900 -0.121 0.000 1.214 27 Y CA -1.142 56.898 58.100 -0.100 0.000 1.260 27 Y CB 2.493 40.939 38.460 -0.023 0.000 1.311 27 Y HN 0.295 nan 8.280 nan 0.000 0.505 28 V N 2.480 122.496 119.914 0.170 0.000 2.509 28 V HA 0.277 4.397 4.120 -0.000 0.000 0.289 28 V C -0.821 175.420 176.094 0.244 0.000 1.026 28 V CA -0.903 61.485 62.300 0.147 0.000 0.872 28 V CB 0.759 32.644 31.823 0.104 0.000 1.017 28 V HN 0.940 nan 8.190 nan 0.000 0.436 29 D N 2.887 123.396 120.400 0.181 0.000 3.369 29 D HA -0.193 4.447 4.640 -0.000 0.000 0.217 29 D C 0.351 176.748 176.300 0.162 0.000 1.532 29 D CA 1.305 55.376 54.000 0.119 0.000 1.126 29 D CB -0.116 40.793 40.800 0.183 0.000 0.683 29 D HN 0.658 nan 8.370 nan 0.000 0.827 30 D N 0.176 120.653 120.400 0.128 0.000 2.352 30 D HA 0.058 4.697 4.640 -0.000 0.000 0.236 30 D C 0.151 176.792 176.300 0.567 0.000 1.148 30 D CA 0.295 54.438 54.000 0.238 0.000 0.844 30 D CB -0.057 40.704 40.800 -0.065 0.000 0.933 30 D HN 0.122 nan 8.370 nan 0.000 0.507 31 M N 0.970 120.883 119.600 0.522 0.000 2.114 31 M HA 0.170 4.650 4.480 -0.000 0.000 0.332 31 M C 0.160 176.560 176.300 0.167 0.000 1.014 31 M CA -0.431 55.100 55.300 0.385 0.000 0.956 31 M CB 1.992 34.802 32.600 0.351 0.000 1.551 31 M HN -0.093 nan 8.290 nan 0.000 0.427 32 Q N 2.570 122.222 119.800 -0.246 0.000 2.332 32 Q HA 0.261 4.601 4.340 -0.000 0.000 0.263 32 Q C 0.381 176.203 176.000 -0.297 0.000 0.979 32 Q CA 0.055 55.328 55.803 -0.883 0.000 0.885 32 Q CB 1.029 29.081 28.738 -1.144 0.000 1.218 32 Q HN 0.745 nan 8.270 nan 0.000 0.405 33 V N 2.247 121.963 119.914 -0.329 0.000 3.502 33 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 33 V C -0.111 175.802 176.094 -0.301 0.000 1.461 33 V CA -0.223 61.895 62.300 -0.304 0.000 1.029 33 V CB 0.508 32.118 31.823 -0.355 0.000 0.843 33 V HN 0.586 nan 8.190 nan 0.000 0.438 34 L N 1.222 122.290 121.223 -0.259 0.000 2.482 34 L HA 0.716 5.056 4.340 -0.000 0.000 0.263 34 L C -1.001 175.831 176.870 -0.063 0.000 0.957 34 L CA -0.572 54.181 54.840 -0.145 0.000 0.836 34 L CB 2.042 44.043 42.059 -0.097 0.000 1.324 34 L HN 0.226 nan 8.230 nan 0.000 0.406 35 R N 4.410 124.907 120.500 -0.005 0.000 2.686 35 R HA 0.632 4.972 4.340 -0.000 0.000 0.283 35 R C -2.258 174.145 176.300 0.173 0.000 0.978 35 R CA -0.491 55.639 56.100 0.051 0.000 0.897 35 R CB 2.143 32.434 30.300 -0.016 0.000 1.192 35 R HN 0.677 nan 8.270 nan 0.000 0.457 36 F N 2.278 122.217 119.950 -0.018 0.000 2.655 36 F HA 0.223 4.750 4.527 -0.000 0.000 0.324 36 F C -1.149 174.581 175.800 -0.117 0.000 1.081 36 F CA -0.190 57.793 58.000 -0.028 0.000 1.088 36 F CB 1.204 40.240 39.000 0.061 0.000 1.327 36 F HN 0.740 nan 8.300 nan 0.000 0.522 37 S N 2.401 117.711 115.700 -0.651 0.000 4.323 37 S HA 0.696 5.165 4.470 -0.000 0.000 0.245 37 S C -0.880 172.854 174.600 -1.444 0.000 1.102 37 S CA -0.250 57.281 58.200 -1.115 0.000 1.550 37 S CB 0.980 63.735 63.200 -0.742 0.000 1.359 37 S HN 0.699 nan 8.310 nan 0.000 0.725 38 S N 1.130 116.169 115.700 -1.103 0.000 2.525 38 S HA 0.680 5.150 4.470 -0.000 0.000 0.290 38 S C -0.534 173.836 174.600 -0.384 0.000 1.152 38 S CA -0.671 57.154 58.200 -0.624 0.000 1.072 38 S CB 0.850 63.813 63.200 -0.396 0.000 1.027 38 S HN 0.903 nan 8.310 nan 0.000 0.500 39 K N 0.972 121.211 120.400 -0.269 0.000 3.510 39 K HA -0.158 4.162 4.320 -0.000 0.000 0.275 39 K C -1.383 175.068 176.600 -0.247 0.000 1.094 39 K CA 0.608 56.781 56.287 -0.190 0.000 0.822 39 K CB -1.391 31.037 32.500 -0.121 0.000 1.351 39 K HN 0.879 nan 8.250 nan 0.000 0.458 40 E N 0.438 120.454 120.200 -0.307 0.000 2.830 40 E HA 0.041 4.391 4.350 -0.000 0.000 0.333 40 E C -0.309 176.112 176.600 -0.298 0.000 0.974 40 E CA -0.761 55.442 56.400 -0.329 0.000 0.819 40 E CB 1.206 30.605 29.700 -0.502 0.000 1.293 40 E HN 0.197 nan 8.360 nan 0.000 0.419 41 E N 0.381 120.499 120.200 -0.136 0.000 2.318 41 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 41 E C 0.662 177.292 176.600 0.051 0.000 0.998 41 E CA 0.983 57.364 56.400 -0.032 0.000 0.859 41 E CB 0.566 30.260 29.700 -0.009 0.000 0.812 41 E HN 0.580 nan 8.360 nan 0.000 0.492 42 T N -1.029 113.540 114.554 0.025 0.000 2.893 42 T HA 0.483 4.833 4.350 -0.000 0.000 0.293 42 T C -2.995 171.820 174.700 0.192 0.000 1.027 42 T CA -2.539 59.637 62.100 0.126 0.000 0.988 42 T CB 2.325 71.228 68.868 0.059 0.000 1.043 42 T HN -0.323 nan 8.240 nan 0.000 0.461 43 P HA 0.225 nan 4.420 nan 0.000 0.264 43 P C -0.361 177.002 177.300 0.105 0.000 1.236 43 P CA -0.426 62.920 63.100 0.410 0.000 0.811 43 P CB 0.170 31.998 31.700 0.214 0.000 0.840 44 R N 4.662 125.196 120.500 0.057 0.000 2.429 44 R HA 0.274 4.614 4.340 -0.000 0.000 0.302 44 R C 0.756 176.997 176.300 -0.098 0.000 1.268 44 R CA -0.029 56.043 56.100 -0.045 0.000 1.090 44 R CB -0.481 29.783 30.300 -0.060 0.000 1.102 44 R HN 0.543 nan 8.270 nan 0.000 0.522 50 P HA -0.174 nan 4.420 nan 0.000 0.209 50 P C 0.940 178.119 177.300 -0.201 0.000 1.167 50 P CA 1.903 64.882 63.100 -0.201 0.000 0.941 50 P CB -0.279 31.390 31.700 -0.053 0.000 0.787 51 W N 0.851 122.142 121.300 -0.015 0.000 1.354 51 W HA 0.088 4.748 4.660 -0.000 0.000 0.565 51 W C -1.290 175.240 176.519 0.019 0.000 0.599 51 W CA 0.121 57.464 57.345 -0.003 0.000 2.529 51 W CB -1.657 27.796 29.460 -0.013 0.000 1.107 51 W HN 0.027 nan 8.180 nan 0.000 0.169 52 L N 1.740 122.959 121.223 -0.007 0.000 2.528 52 L HA 0.151 4.491 4.340 -0.000 0.000 0.267 52 L C 0.352 177.251 176.870 0.049 0.000 0.961 52 L CA -0.758 54.078 54.840 -0.005 0.000 0.866 52 L CB 2.174 44.121 42.059 -0.188 0.000 1.248 52 L HN 0.112 nan 8.230 nan 0.000 0.404 53 E N 4.367 124.628 120.200 0.101 0.000 2.752 53 E HA -0.053 4.297 4.350 -0.000 0.000 0.241 53 E C -0.689 175.956 176.600 0.076 0.000 1.016 53 E CA 0.209 56.658 56.400 0.082 0.000 0.952 53 E CB 0.491 30.243 29.700 0.086 0.000 0.921 53 E HN 0.494 nan 8.360 nan 0.000 0.515 54 Q N 3.592 123.427 119.800 0.057 0.000 2.282 54 Q HA 0.406 4.745 4.340 -0.000 0.000 0.260 54 Q C -0.815 175.219 176.000 0.057 0.000 0.964 54 Q CA -0.717 55.125 55.803 0.066 0.000 0.880 54 Q CB 1.757 30.517 28.738 0.037 0.000 1.286 54 Q HN 0.348 nan 8.270 nan 0.000 0.445 55 E N 2.311 122.550 120.200 0.065 0.000 2.331 55 E HA 0.091 4.441 4.350 -0.000 0.000 0.243 55 E C -1.074 175.553 176.600 0.045 0.000 0.925 55 E CA -0.460 55.967 56.400 0.044 0.000 0.760 55 E CB 1.193 30.913 29.700 0.032 0.000 1.254 55 E HN 0.633 nan 8.360 nan 0.000 0.419 56 E N 1.838 122.061 120.200 0.039 0.000 0.833 56 E HA -0.185 4.165 4.350 -0.000 0.000 0.226 56 E C -0.614 176.011 176.600 0.041 0.000 0.613 56 E CA 0.248 56.670 56.400 0.037 0.000 0.673 56 E CB -0.472 29.243 29.700 0.025 0.000 0.966 56 E HN 0.358 nan 8.360 nan 0.000 0.262 57 A N 3.060 125.920 122.820 0.065 0.000 2.499 57 A HA 0.208 4.527 4.320 -0.000 0.000 0.280 57 A C -0.216 177.436 177.584 0.114 0.000 1.135 57 A CA -0.876 51.201 52.037 0.067 0.000 0.744 57 A CB 0.910 19.936 19.000 0.044 0.000 1.213 57 A HN 0.254 nan 8.150 nan 0.000 0.434 58 D N 1.772 122.222 120.400 0.085 0.000 2.400 58 D HA -0.026 4.614 4.640 -0.000 0.000 0.243 58 D C -0.099 176.266 176.300 0.108 0.000 1.184 58 D CA 0.261 54.324 54.000 0.105 0.000 0.853 58 D CB 0.285 41.125 40.800 0.068 0.000 0.944 58 D HN 0.443 nan 8.370 nan 0.000 0.501 59 N N 0.001 118.752 118.700 0.084 0.000 3.298 59 N HA 0.029 4.769 4.740 -0.000 0.000 0.292 59 N C -0.319 175.120 175.510 -0.118 0.000 1.271 59 N CA -0.096 52.941 53.050 -0.022 0.000 1.184 59 N CB -0.061 38.366 38.487 -0.100 0.000 1.452 59 N HN 0.299 nan 8.380 nan 0.000 0.534 60 W N -0.413 120.877 121.300 -0.016 0.000 1.583 60 W HA 0.184 4.844 4.660 -0.000 0.000 0.214 60 W C 1.521 178.034 176.519 -0.010 0.000 0.808 60 W CA -0.225 57.107 57.345 -0.021 0.000 0.964 60 W CB 0.500 29.943 29.460 -0.028 0.000 0.909 60 W HN 0.211 nan 8.180 nan 0.000 0.503 61 E N 1.016 121.330 120.200 0.190 0.000 2.113 61 E HA -0.392 3.958 4.350 -0.000 0.000 0.210 61 E C 1.602 178.245 176.600 0.070 0.000 1.040 61 E CA 2.333 58.799 56.400 0.110 0.000 0.847 61 E CB -0.351 29.388 29.700 0.065 0.000 0.755 61 E HN 0.454 nan 8.360 nan 0.000 0.459 62 Q N 0.099 119.924 119.800 0.041 0.000 2.197 62 Q HA -0.286 4.053 4.340 -0.000 0.000 0.211 62 Q C 2.246 178.226 176.000 -0.033 0.000 0.993 62 Q CA 1.818 57.605 55.803 -0.027 0.000 0.883 62 Q CB -0.207 28.510 28.738 -0.036 0.000 0.916 62 Q HN 0.369 nan 8.270 nan 0.000 0.418 63 Q N -0.246 119.610 119.800 0.093 0.000 2.212 63 Q HA -0.117 4.223 4.340 -0.000 0.000 0.199 63 Q C 2.117 178.147 176.000 0.050 0.000 0.950 63 Q CA 1.510 57.390 55.803 0.129 0.000 0.863 63 Q CB 0.191 29.165 28.738 0.393 0.000 0.944 63 Q HN 0.534 nan 8.270 nan 0.000 0.465 64 T N -1.181 113.420 114.554 0.078 0.000 2.701 64 T HA -0.206 4.144 4.350 -0.000 0.000 0.263 64 T C 1.843 176.515 174.700 -0.047 0.000 1.040 64 T CA 1.133 63.246 62.100 0.022 0.000 1.147 64 T CB -0.423 68.494 68.868 0.081 0.000 0.865 64 T HN 0.279 nan 8.240 nan 0.000 0.426 65 R N 1.076 121.558 120.500 -0.030 0.000 2.122 65 R HA -0.114 4.226 4.340 -0.000 0.000 0.236 65 R C 2.542 178.773 176.300 -0.114 0.000 1.129 65 R CA 2.248 58.314 56.100 -0.056 0.000 0.925 65 R CB -0.742 29.525 30.300 -0.056 0.000 0.850 65 R HN 0.543 nan 8.270 nan 0.000 0.431 66 I N 0.616 121.095 120.570 -0.152 0.000 2.087 66 I HA -0.366 3.804 4.170 -0.000 0.000 0.240 66 I C 2.522 178.480 176.117 -0.266 0.000 1.054 66 I CA 1.863 63.034 61.300 -0.216 0.000 1.311 66 I CB -0.587 37.261 38.000 -0.253 0.000 1.024 66 I HN 0.139 nan 8.210 nan 0.000 0.402 67 V N 1.031 120.767 119.914 -0.296 0.000 2.231 67 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 67 V C 2.545 178.386 176.094 -0.422 0.000 1.058 67 V CA 2.791 64.851 62.300 -0.400 0.000 1.022 67 V CB -1.457 30.035 31.823 -0.550 0.000 0.640 67 V HN 0.576 nan 8.190 nan 0.000 0.445 68 T N 0.758 115.080 114.554 -0.387 0.000 2.570 68 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 68 T C 1.745 176.419 174.700 -0.044 0.000 1.071 68 T CA 2.347 64.381 62.100 -0.109 0.000 1.172 68 T CB -0.576 68.311 68.868 0.032 0.000 0.864 68 T HN 0.363 nan 8.240 nan 0.000 0.421 69 I N 1.515 122.033 120.570 -0.086 0.000 2.074 69 I HA -0.368 3.802 4.170 -0.000 0.000 0.238 69 I C 2.996 179.028 176.117 -0.141 0.000 1.037 69 I CA 2.236 63.483 61.300 -0.088 0.000 1.301 69 I CB -0.767 37.164 38.000 -0.116 0.000 1.016 69 I HN 0.375 nan 8.210 nan 0.000 0.400 70 Q N 0.907 120.562 119.800 -0.242 0.000 2.118 70 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 70 Q C 2.186 178.034 176.000 -0.254 0.000 0.998 70 Q CA 2.533 58.127 55.803 -0.347 0.000 0.872 70 Q CB -0.474 27.984 28.738 -0.466 0.000 0.925 70 Q HN 0.635 nan 8.270 nan 0.000 0.414 71 G N 0.030 108.647 108.800 -0.304 0.000 2.446 71 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 71 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 71 G C 1.237 175.969 174.900 -0.280 0.000 1.168 71 G CA 0.973 45.610 45.100 -0.772 0.000 0.771 71 G HN 0.464 nan 8.290 nan 0.000 0.551 72 Q N -0.203 119.577 119.800 -0.032 0.000 2.002 72 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 72 Q C 2.673 178.693 176.000 0.034 0.000 0.988 72 Q CA 1.079 56.911 55.803 0.049 0.000 0.843 72 Q CB -0.360 28.407 28.738 0.048 0.000 0.908 72 Q HN 0.425 nan 8.270 nan 0.000 0.420 73 L N 1.359 122.580 121.223 -0.002 0.000 2.353 73 L HA -0.150 4.190 4.340 -0.000 0.000 0.220 73 L C 2.573 179.476 176.870 0.056 0.000 1.133 73 L CA 1.011 55.865 54.840 0.023 0.000 0.798 73 L CB -0.972 41.091 42.059 0.006 0.000 0.922 73 L HN 0.327 nan 8.230 nan 0.000 0.445 74 S N -0.359 115.373 115.700 0.053 0.000 2.444 74 S HA -0.298 4.172 4.470 -0.000 0.000 0.244 74 S C 1.733 176.419 174.600 0.143 0.000 1.025 74 S CA 1.747 60.030 58.200 0.139 0.000 0.995 74 S CB -0.340 62.937 63.200 0.128 0.000 0.781 74 S HN 0.649 nan 8.310 nan 0.000 0.496 75 E N 1.491 121.762 120.200 0.118 0.000 2.008 75 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 75 E C 2.402 179.074 176.600 0.120 0.000 0.986 75 E CA 0.826 57.298 56.400 0.121 0.000 0.807 75 E CB -0.266 29.497 29.700 0.106 0.000 0.766 75 E HN 0.606 nan 8.360 nan 0.000 0.450 76 R N 0.355 120.919 120.500 0.106 0.000 2.064 76 R HA -0.117 4.223 4.340 -0.000 0.000 0.228 76 R C 2.456 178.829 176.300 0.123 0.000 1.144 76 R CA 1.766 57.932 56.100 0.110 0.000 0.932 76 R CB -0.260 30.094 30.300 0.089 0.000 0.833 76 R HN 0.213 nan 8.270 nan 0.000 0.429 77 N N 0.822 119.589 118.700 0.111 0.000 2.055 77 N HA -0.273 4.467 4.740 -0.000 0.000 0.200 77 N C 1.703 177.302 175.510 0.149 0.000 1.037 77 N CA 1.720 54.840 53.050 0.116 0.000 0.881 77 N CB -0.693 37.861 38.487 0.111 0.000 1.075 77 N HN 0.145 nan 8.380 nan 0.000 0.470 78 L N 0.905 122.226 121.223 0.164 0.000 2.270 78 L HA -0.103 4.237 4.340 -0.000 0.000 0.217 78 L C 2.263 179.257 176.870 0.208 0.000 1.107 78 L CA 1.375 56.331 54.840 0.192 0.000 0.772 78 L CB -0.331 41.837 42.059 0.182 0.000 0.902 78 L HN 0.307 nan 8.230 nan 0.000 0.439 79 M N -1.827 117.880 119.600 0.177 0.000 2.398 79 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 79 M C 2.081 178.497 176.300 0.193 0.000 1.125 79 M CA 1.503 56.901 55.300 0.164 0.000 1.183 79 M CB -0.081 32.614 32.600 0.157 0.000 1.322 79 M HN 0.393 nan 8.290 nan 0.000 0.467 80 T N -0.489 114.192 114.554 0.211 0.000 3.052 80 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 80 T C 1.490 176.331 174.700 0.234 0.000 1.147 80 T CA 0.878 63.125 62.100 0.245 0.000 1.089 80 T CB -0.637 68.331 68.868 0.166 0.000 0.875 80 T HN 0.456 nan 8.240 nan 0.000 0.541 81 L N 0.014 121.359 121.223 0.204 0.000 2.567 81 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 81 L C 2.228 179.170 176.870 0.120 0.000 1.119 81 L CA 0.039 54.970 54.840 0.152 0.000 0.871 81 L CB 0.183 42.385 42.059 0.237 0.000 1.036 81 L HN 0.198 nan 8.230 nan 0.000 0.459 82 V N -1.325 118.701 119.914 0.186 0.000 2.500 82 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 82 V C 2.042 178.211 176.094 0.125 0.000 1.039 82 V CA 1.324 63.720 62.300 0.159 0.000 1.053 82 V CB -0.532 31.331 31.823 0.067 0.000 0.695 82 V HN 0.439 nan 8.190 nan 0.000 0.463 83 H N -0.893 118.304 119.070 0.212 0.000 2.357 83 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 83 H C 1.949 177.352 175.328 0.125 0.000 1.082 83 H CA 1.935 58.072 56.048 0.149 0.000 1.342 83 H CB -0.243 29.587 29.762 0.114 0.000 1.389 83 H HN 0.365 nan 8.280 nan 0.000 0.511 84 F N -0.001 120.047 119.950 0.164 0.000 2.529 84 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 84 F C 0.506 176.109 175.800 -0.328 0.000 1.114 84 F CA 1.031 58.995 58.000 -0.060 0.000 1.467 84 F CB 0.113 39.065 39.000 -0.080 0.000 1.096 84 F HN 0.180 nan 8.300 nan 0.000 0.586 85 Y N -1.636 118.693 120.300 0.049 0.000 2.563 85 Y HA 0.194 4.744 4.550 -0.000 0.000 0.250 85 Y C 0.897 176.796 175.900 -0.001 0.000 1.126 85 Y CA -0.443 57.644 58.100 -0.022 0.000 1.231 85 Y CB -0.556 37.837 38.460 -0.111 0.000 1.288 85 Y HN -0.057 nan 8.280 nan 0.000 0.537 86 N N 2.066 120.862 118.700 0.159 0.000 2.698 86 N HA -0.256 4.484 4.740 -0.000 0.000 0.258 86 N C -0.963 174.635 175.510 0.147 0.000 0.978 86 N CA 0.592 53.724 53.050 0.135 0.000 0.777 86 N CB -0.771 37.760 38.487 0.073 0.000 0.907 86 N HN 0.369 nan 8.380 nan 0.000 0.543 87 K N 0.377 120.894 120.400 0.195 0.000 2.227 87 K HA 0.226 4.546 4.320 -0.000 0.000 0.280 87 K C 0.381 177.115 176.600 0.223 0.000 1.041 87 K CA -0.368 56.061 56.287 0.237 0.000 0.905 87 K CB 0.823 33.520 32.500 0.327 0.000 1.068 87 K HN 0.456 nan 8.250 nan 0.000 0.470 88 S N 3.268 119.058 115.700 0.151 0.000 2.885 88 S HA -0.122 4.348 4.470 -0.000 0.000 0.334 88 S C 0.846 175.470 174.600 0.040 0.000 1.224 88 S CA 0.062 58.313 58.200 0.085 0.000 1.080 88 S CB -0.058 63.178 63.200 0.059 0.000 0.801 88 S HN 0.585 nan 8.310 nan 0.000 0.510 89 M N 2.176 121.789 119.600 0.022 0.000 2.793 89 M HA 0.007 4.487 4.480 -0.000 0.000 0.215 89 M C 0.529 176.791 176.300 -0.062 0.000 1.087 89 M CA 0.517 55.800 55.300 -0.028 0.000 1.033 89 M CB -0.397 32.201 32.600 -0.003 0.000 1.760 89 M HN 0.650 nan 8.290 nan 0.000 0.514 90 D N -0.210 120.153 120.400 -0.062 0.000 2.417 90 D HA 0.070 4.710 4.640 -0.000 0.000 0.207 90 D C -0.365 175.880 176.300 -0.091 0.000 1.075 90 D CA 0.458 54.425 54.000 -0.054 0.000 0.851 90 D CB 0.419 41.208 40.800 -0.018 0.000 0.976 90 D HN 0.347 nan 8.370 nan 0.000 0.505 91 D N 0.704 121.010 120.400 -0.157 0.000 2.274 91 D HA 0.117 4.756 4.640 -0.000 0.000 0.239 91 D C -0.117 175.948 176.300 -0.392 0.000 1.104 91 D CA -0.106 53.787 54.000 -0.179 0.000 0.840 91 D CB 1.647 42.399 40.800 -0.080 0.000 1.100 91 D HN -0.249 nan 8.370 nan 0.000 0.477 92 S N 2.520 118.093 115.700 -0.212 0.000 2.558 92 S HA 0.042 4.512 4.470 -0.000 0.000 0.287 92 S C -0.508 174.001 174.600 -0.152 0.000 1.321 92 S CA 0.345 58.441 58.200 -0.172 0.000 1.048 92 S CB 0.184 63.355 63.200 -0.047 0.000 0.844 92 S HN 0.473 nan 8.310 nan 0.000 0.512 93 H N -0.136 118.912 119.070 -0.037 0.000 2.949 93 H HA 0.622 5.178 4.556 -0.000 0.000 0.356 93 H C -0.342 174.906 175.328 -0.133 0.000 1.212 93 H CA -0.924 55.036 56.048 -0.147 0.000 1.136 93 H CB 2.133 31.758 29.762 -0.229 0.000 1.869 93 H HN 0.720 nan 8.280 nan 0.000 0.556 94 T N 0.222 114.708 114.554 -0.113 0.000 2.900 94 T HA 0.486 4.836 4.350 -0.000 0.000 0.303 94 T C -1.892 172.725 174.700 -0.138 0.000 1.142 94 T CA -0.869 61.205 62.100 -0.044 0.000 1.007 94 T CB 1.599 70.486 68.868 0.032 0.000 1.156 94 T HN 0.326 nan 8.240 nan 0.000 0.490 95 L N 3.038 124.293 121.223 0.053 0.000 2.415 95 L HA 0.511 4.851 4.340 -0.000 0.000 0.268 95 L C -0.605 176.433 176.870 0.280 0.000 0.984 95 L CA -0.221 54.688 54.840 0.115 0.000 0.853 95 L CB 1.626 43.794 42.059 0.183 0.000 1.215 95 L HN 0.788 nan 8.230 nan 0.000 0.419 96 Q N 4.300 124.216 119.800 0.193 0.000 2.241 96 Q HA 0.367 4.706 4.340 -0.000 0.000 0.254 96 Q C -1.456 174.702 176.000 0.263 0.000 0.917 96 Q CA -0.407 55.559 55.803 0.272 0.000 0.919 96 Q CB 2.213 31.054 28.738 0.171 0.000 1.237 96 Q HN 0.620 nan 8.270 nan 0.000 0.434 97 W N 3.762 125.151 121.300 0.149 0.000 2.915 97 W HA 0.574 5.234 4.660 -0.000 0.000 0.337 97 W C -2.103 174.402 176.519 -0.023 0.000 1.102 97 W CA -1.113 56.226 57.345 -0.010 0.000 1.224 97 W CB 1.601 30.936 29.460 -0.208 0.000 1.416 97 W HN 0.573 nan 8.180 nan 0.000 0.503 98 L N 5.323 126.817 121.223 0.452 0.000 2.470 98 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 98 L C -1.089 175.813 176.870 0.054 0.000 0.964 98 L CA -0.159 54.710 54.840 0.048 0.000 0.839 98 L CB 1.720 43.632 42.059 -0.245 0.000 1.276 98 L HN 0.504 nan 8.230 nan 0.000 0.403 99 Q N 3.656 123.428 119.800 -0.046 0.000 2.484 99 Q HA 0.972 5.312 4.340 -0.000 0.000 0.285 99 Q C -0.614 175.290 176.000 -0.160 0.000 1.097 99 Q CA -0.964 54.723 55.803 -0.193 0.000 0.802 99 Q CB 2.874 31.613 28.738 0.000 0.000 1.444 99 Q HN 1.012 nan 8.270 nan 0.000 0.429 100 G N -0.245 108.318 108.800 -0.394 0.000 2.320 100 G HA2 0.429 4.389 3.960 -0.000 0.000 0.297 100 G HA3 0.429 4.389 3.960 -0.000 0.000 0.297 100 G C -1.356 173.522 174.900 -0.036 0.000 1.344 100 G CA -0.200 44.886 45.100 -0.024 0.000 0.851 100 G HN 1.140 nan 8.290 nan 0.000 0.567 101 c N -0.978 117.727 118.600 0.176 0.000 3.170 101 c HA 0.859 5.429 4.570 -0.000 0.000 0.319 101 c C -1.779 172.439 174.090 0.212 0.000 1.260 101 c CA -1.264 55.230 56.329 0.274 0.000 1.374 101 c CB 1.793 44.550 42.510 0.412 0.000 1.739 101 c HN 0.779 nan 8.230 nan 0.000 0.479 102 D N 1.944 122.478 120.400 0.222 0.000 2.440 102 D HA 0.574 5.214 4.640 -0.000 0.000 0.239 102 D C 0.121 176.532 176.300 0.184 0.000 1.084 102 D CA -0.098 54.007 54.000 0.174 0.000 0.843 102 D CB 1.935 42.820 40.800 0.141 0.000 1.097 102 D HN 0.542 nan 8.370 nan 0.000 0.531 103 V N 1.230 121.255 119.914 0.184 0.000 3.262 103 V HA 0.511 4.631 4.120 -0.000 0.000 0.313 103 V C 0.559 176.740 176.094 0.145 0.000 1.070 103 V CA -0.549 61.848 62.300 0.162 0.000 1.049 103 V CB 1.491 33.407 31.823 0.155 0.000 1.157 103 V HN 0.687 nan 8.190 nan 0.000 0.454 104 E N 0.439 120.706 120.200 0.112 0.000 2.406 104 E HA 0.147 4.497 4.350 -0.000 0.000 0.299 104 E C -2.451 174.180 176.600 0.051 0.000 1.073 104 E CA -0.599 55.858 56.400 0.095 0.000 0.681 104 E CB 0.911 30.668 29.700 0.094 0.000 1.217 104 E HN 0.420 nan 8.360 nan 0.000 0.413 105 P HA -0.208 nan 4.420 nan 0.000 0.218 105 P C 0.650 177.901 177.300 -0.082 0.000 1.152 105 P CA 1.306 64.338 63.100 -0.113 0.000 0.857 105 P CB 0.191 31.805 31.700 -0.143 0.000 0.787 106 D N -1.401 118.990 120.400 -0.016 0.000 2.322 106 D HA -0.159 4.480 4.640 -0.000 0.000 0.210 106 D C 1.287 177.605 176.300 0.030 0.000 0.983 106 D CA 1.076 55.080 54.000 0.007 0.000 0.902 106 D CB -0.246 40.570 40.800 0.027 0.000 0.905 106 D HN 0.323 nan 8.370 nan 0.000 0.483 107 R N -1.459 119.070 120.500 0.047 0.000 2.566 107 R HA 0.107 4.447 4.340 -0.000 0.000 0.388 107 R C -0.044 176.344 176.300 0.147 0.000 0.989 107 R CA -0.404 55.745 56.100 0.082 0.000 1.164 107 R CB 0.488 30.830 30.300 0.069 0.000 1.459 107 R HN 0.088 nan 8.270 nan 0.000 0.553 108 H N 0.441 119.534 119.070 0.038 0.000 2.845 108 H HA -0.202 4.354 4.556 -0.000 0.000 0.296 108 H C -0.259 175.096 175.328 0.044 0.000 1.116 108 H CA 0.771 56.841 56.048 0.036 0.000 1.162 108 H CB -0.775 29.002 29.762 0.025 0.000 1.338 108 H HN 0.116 nan 8.280 nan 0.000 0.370 109 L N -0.203 121.114 121.223 0.155 0.000 2.417 109 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 109 L C 0.065 177.017 176.870 0.137 0.000 1.158 109 L CA 0.371 55.289 54.840 0.129 0.000 0.819 109 L CB 1.130 43.250 42.059 0.101 0.000 1.112 109 L HN 0.398 nan 8.230 nan 0.000 0.458 110 c N 5.463 124.145 118.600 0.137 0.000 2.752 110 c HA 0.630 5.200 4.570 -0.000 0.000 0.360 110 c C -1.492 172.699 174.090 0.169 0.000 1.081 110 c CA -0.840 55.586 56.329 0.163 0.000 1.272 110 c CB 0.653 43.262 42.510 0.166 0.000 1.754 110 c HN 0.690 nan 8.230 nan 0.000 0.483 111 L N 5.756 127.104 121.223 0.209 0.000 2.372 111 L HA 0.528 4.868 4.340 -0.000 0.000 0.274 111 L C -0.427 176.607 176.870 0.274 0.000 0.988 111 L CA -0.192 54.757 54.840 0.181 0.000 0.833 111 L CB 1.377 43.527 42.059 0.152 0.000 1.236 111 L HN 0.819 nan 8.230 nan 0.000 0.410 112 W N 5.271 126.607 121.300 0.060 0.000 2.358 112 W HA 0.328 4.988 4.660 -0.000 0.000 0.307 112 W C -1.417 175.157 176.519 0.090 0.000 1.203 112 W CA -0.368 57.043 57.345 0.110 0.000 1.279 112 W CB 0.719 30.214 29.460 0.058 0.000 1.264 112 W HN 0.408 nan 8.180 nan 0.000 0.474 113 Y N 4.380 124.050 120.300 -1.050 0.000 2.419 113 Y HA 0.225 4.775 4.550 -0.000 0.000 0.328 113 Y C 0.275 175.517 175.900 -1.096 0.000 1.162 113 Y CA -0.780 56.831 58.100 -0.813 0.000 1.174 113 Y CB 1.593 39.790 38.460 -0.439 0.000 1.228 113 Y HN 0.450 nan 8.280 nan 0.000 0.473 114 N N 1.503 120.001 118.700 -0.338 0.000 2.976 114 N HA 0.143 4.883 4.740 -0.000 0.000 0.220 114 N C -2.083 173.411 175.510 -0.025 0.000 1.428 114 N CA -0.458 52.555 53.050 -0.061 0.000 0.748 114 N CB 0.383 38.986 38.487 0.193 0.000 1.484 114 N HN 0.659 nan 8.380 nan 0.000 0.578 115 Q N 1.637 121.408 119.800 -0.049 0.000 2.342 115 Q HA 0.634 4.974 4.340 -0.000 0.000 0.267 115 Q C -0.978 174.865 176.000 -0.261 0.000 1.038 115 Q CA -1.023 54.697 55.803 -0.139 0.000 0.832 115 Q CB 2.514 31.208 28.738 -0.074 0.000 1.323 115 Q HN 0.254 nan 8.270 nan 0.000 0.448 116 L N 0.815 121.816 121.223 -0.370 0.000 2.309 116 L HA 0.946 5.286 4.340 -0.000 0.000 0.261 116 L C -0.958 175.790 176.870 -0.204 0.000 1.021 116 L CA -0.657 53.932 54.840 -0.419 0.000 0.823 116 L CB 2.180 43.781 42.059 -0.763 0.000 1.366 116 L HN 0.834 nan 8.230 nan 0.000 0.423 117 A N -0.356 122.395 122.820 -0.115 0.000 2.566 117 A HA 0.568 4.888 4.320 -0.000 0.000 0.297 117 A C -1.374 176.218 177.584 0.012 0.000 1.059 117 A CA -0.400 51.610 52.037 -0.044 0.000 0.691 117 A CB 0.656 19.646 19.000 -0.017 0.000 1.282 117 A HN 0.556 nan 8.150 nan 0.000 0.401 118 Y N 0.835 121.048 120.300 -0.145 0.000 3.407 118 Y HA 0.150 4.700 4.550 -0.000 0.000 0.384 118 Y C 1.651 177.480 175.900 -0.119 0.000 0.918 118 Y CA 1.746 59.742 58.100 -0.173 0.000 1.557 118 Y CB 0.023 38.288 38.460 -0.327 0.000 1.414 118 Y HN 0.730 nan 8.280 nan 0.000 0.595 119 D N -0.916 119.418 120.400 -0.110 0.000 2.178 119 D HA -0.083 4.556 4.640 -0.000 0.000 0.201 119 D C 1.048 177.325 176.300 -0.039 0.000 0.980 119 D CA 2.063 55.971 54.000 -0.154 0.000 0.842 119 D CB -0.013 40.735 40.800 -0.086 0.000 0.948 119 D HN 0.419 nan 8.370 nan 0.000 0.472 120 S N -2.310 113.391 115.700 0.002 0.000 2.436 120 S HA 0.063 4.533 4.470 -0.000 0.000 0.207 120 S C 0.040 174.648 174.600 0.013 0.000 0.847 120 S CA -0.591 57.616 58.200 0.011 0.000 1.623 120 S CB 0.409 63.618 63.200 0.015 0.000 1.267 120 S HN 0.005 nan 8.310 nan 0.000 0.591 121 E N 2.449 122.659 120.200 0.016 0.000 2.179 121 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 121 E C -1.085 175.511 176.600 -0.006 0.000 0.945 121 E CA -0.811 55.594 56.400 0.008 0.000 0.792 121 E CB 0.747 30.454 29.700 0.012 0.000 1.125 121 E HN 0.210 nan 8.360 nan 0.000 0.397 122 D N 1.877 122.267 120.400 -0.017 0.000 2.361 122 D HA 0.096 4.736 4.640 -0.000 0.000 0.239 122 D C -0.192 176.076 176.300 -0.053 0.000 1.200 122 D CA 0.286 54.261 54.000 -0.041 0.000 0.915 122 D CB 0.666 41.441 40.800 -0.040 0.000 1.170 122 D HN 0.248 nan 8.370 nan 0.000 0.444 123 L N 1.524 122.692 121.223 -0.092 0.000 2.305 123 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 123 L C -2.253 174.552 176.870 -0.108 0.000 1.013 123 L CA -1.971 52.805 54.840 -0.107 0.000 0.819 123 L CB 1.383 43.345 42.059 -0.162 0.000 1.227 123 L HN -0.002 nan 8.230 nan 0.000 0.417 124 P HA 0.086 nan 4.420 nan 0.000 0.261 124 P C -0.692 176.549 177.300 -0.099 0.000 1.203 124 P CA 0.312 63.368 63.100 -0.074 0.000 0.767 124 P CB 0.527 32.195 31.700 -0.054 0.000 0.785 125 T N 2.527 117.026 114.554 -0.091 0.000 2.932 125 T HA 0.211 4.560 4.350 -0.000 0.000 0.289 125 T C 0.939 175.605 174.700 -0.057 0.000 1.039 125 T CA -0.583 61.462 62.100 -0.091 0.000 1.024 125 T CB 1.278 70.084 68.868 -0.103 0.000 1.090 125 T HN 0.180 nan 8.240 nan 0.000 0.496 126 L N 1.234 122.432 121.223 -0.043 0.000 2.362 126 L HA 0.128 4.468 4.340 -0.000 0.000 0.219 126 L C 0.336 177.199 176.870 -0.012 0.000 1.134 126 L CA 1.139 55.964 54.840 -0.025 0.000 0.807 126 L CB -0.566 41.483 42.059 -0.017 0.000 0.927 126 L HN 0.432 nan 8.230 nan 0.000 0.447 127 N N 1.339 120.034 118.700 -0.007 0.000 2.530 127 N HA 0.033 4.773 4.740 -0.000 0.000 0.273 127 N C -0.292 175.210 175.510 -0.014 0.000 1.173 127 N CA -0.000 53.056 53.050 0.010 0.000 0.967 127 N CB 0.564 39.078 38.487 0.046 0.000 1.109 127 N HN 0.305 nan 8.380 nan 0.000 0.453 128 E N 1.864 122.057 120.200 -0.013 0.000 2.392 128 E HA 0.025 4.375 4.350 -0.000 0.000 0.307 128 E C 0.328 176.885 176.600 -0.072 0.000 1.505 128 E CA -0.387 55.991 56.400 -0.037 0.000 1.716 128 E CB -0.263 29.418 29.700 -0.030 0.000 1.450 128 E HN 0.371 nan 8.360 nan 0.000 0.484 129 N N 0.797 119.451 118.700 -0.077 0.000 1.232 129 N HA -0.230 4.510 4.740 -0.000 0.000 0.139 129 N C -1.934 173.423 175.510 -0.254 0.000 0.233 129 N CA 1.460 54.428 53.050 -0.136 0.000 1.133 129 N CB -2.431 35.983 38.487 -0.123 0.000 1.414 129 N HN 0.296 nan 8.380 nan 0.000 0.621 130 P HA 0.174 nan 4.420 nan 0.000 0.270 130 P C -0.516 176.651 177.300 -0.222 0.000 1.242 130 P CA 0.417 63.196 63.100 -0.534 0.000 0.768 130 P CB 0.713 32.073 31.700 -0.566 0.000 0.820 131 S N 1.313 116.944 115.700 -0.116 0.000 2.806 131 S HA 0.756 5.226 4.470 -0.000 0.000 0.306 131 S C -0.315 174.338 174.600 0.090 0.000 1.167 131 S CA -0.782 57.435 58.200 0.027 0.000 0.847 131 S CB 0.852 64.124 63.200 0.120 0.000 1.216 131 S HN 0.384 nan 8.310 nan 0.000 0.532 132 S N -0.975 114.783 115.700 0.097 0.000 2.654 132 S HA 0.583 5.053 4.470 -0.000 0.000 0.283 132 S C 0.248 174.923 174.600 0.124 0.000 1.180 132 S CA -0.567 57.695 58.200 0.102 0.000 1.021 132 S CB 0.485 63.718 63.200 0.054 0.000 1.018 132 S HN 1.273 nan 8.310 nan 0.000 0.532 133 c N -0.185 118.486 118.600 0.120 0.000 3.144 133 c HA 0.573 5.143 4.570 -0.000 0.000 0.253 133 c C 0.460 174.577 174.090 0.044 0.000 2.010 133 c CA -0.637 55.742 56.329 0.083 0.000 1.698 133 c CB -1.737 40.878 42.510 0.175 0.000 3.346 133 c HN 0.836 nan 8.230 nan 0.000 0.449 149 G N 2.645 111.418 108.800 -0.045 0.000 2.744 149 G HA2 0.759 4.719 3.960 -0.000 0.000 0.286 149 G HA3 0.759 4.719 3.960 -0.000 0.000 0.286 149 G C -1.321 173.558 174.900 -0.035 0.000 1.497 149 G CA -0.391 44.682 45.100 -0.045 0.000 1.070 149 G HN 0.488 nan 8.290 nan 0.000 0.539 150 N N 0.081 118.762 118.700 -0.031 0.000 2.571 150 N HA 0.404 5.144 4.740 -0.000 0.000 0.273 150 N C 0.003 175.500 175.510 -0.022 0.000 1.340 150 N CA -0.718 52.318 53.050 -0.023 0.000 0.789 150 N CB 1.997 40.474 38.487 -0.018 0.000 1.514 150 N HN 0.378 nan 8.380 nan 0.000 0.499 151 S N -0.895 114.795 115.700 -0.017 0.000 3.513 151 S HA 0.406 4.876 4.470 -0.000 0.000 0.209 151 S C -0.054 174.540 174.600 -0.011 0.000 1.446 151 S CA -0.413 57.778 58.200 -0.015 0.000 1.150 151 S CB -0.727 62.465 63.200 -0.014 0.000 1.266 151 S HN 0.488 nan 8.310 nan 0.000 0.502 152 T N -0.603 113.944 114.554 -0.011 0.000 2.804 152 T HA 0.542 4.892 4.350 -0.000 0.000 0.290 152 T C 0.839 175.538 174.700 -0.001 0.000 1.099 152 T CA -0.702 61.396 62.100 -0.003 0.000 1.011 152 T CB 1.520 70.389 68.868 0.002 0.000 1.291 152 T HN 0.020 nan 8.240 nan 0.000 0.523 153 V N -0.328 119.593 119.914 0.012 0.000 2.939 153 V HA 0.231 4.351 4.120 -0.000 0.000 0.228 153 V C -1.761 174.378 176.094 0.074 0.000 1.162 153 V CA -0.176 62.138 62.300 0.024 0.000 1.222 153 V CB -1.402 30.433 31.823 0.019 0.000 1.053 153 V HN 0.619 nan 8.190 nan 0.000 0.504 154 P HA 0.194 nan 4.420 nan 0.000 0.267 154 P C -0.644 176.740 177.300 0.140 0.000 1.201 154 P CA 0.942 64.096 63.100 0.090 0.000 0.775 154 P CB 0.104 31.814 31.700 0.016 0.000 0.854 155 H N -0.971 118.086 119.070 -0.022 0.000 2.868 155 H HA 0.316 4.872 4.556 -0.000 0.000 0.278 155 H C -1.688 173.630 175.328 -0.017 0.000 1.454 155 H CA -0.796 55.238 56.048 -0.023 0.000 1.145 155 H CB -0.014 29.730 29.762 -0.031 0.000 1.808 155 H HN 0.195 nan 8.280 nan 0.000 0.500 156 I N 2.845 123.299 120.570 -0.194 0.000 2.412 156 I HA 0.135 4.305 4.170 -0.000 0.000 0.279 156 I C 0.173 176.424 176.117 0.223 0.000 1.063 156 I CA -0.494 60.652 61.300 -0.257 0.000 1.193 156 I CB 1.080 39.024 38.000 -0.093 0.000 1.370 156 I HN 0.541 nan 8.210 nan 0.000 0.479 157 S N 5.941 121.967 115.700 0.544 0.000 2.411 157 S HA 0.404 4.874 4.470 -0.000 0.000 0.304 157 S C 0.242 175.081 174.600 0.398 0.000 1.098 157 S CA -0.505 58.110 58.200 0.692 0.000 1.068 157 S CB 0.918 64.368 63.200 0.418 0.000 1.032 157 S HN 0.568 nan 8.310 nan 0.000 0.511 158 Q N 0.715 120.651 119.800 0.227 0.000 1.804 158 Q HA 0.178 4.518 4.340 -0.000 0.000 0.181 158 Q C -1.422 174.492 176.000 -0.143 0.000 0.815 158 Q CA -0.196 55.574 55.803 -0.055 0.000 0.870 158 Q CB 0.127 28.840 28.738 -0.041 0.000 1.250 158 Q HN 0.784 nan 8.270 nan 0.000 0.386 159 D N 1.347 121.697 120.400 -0.084 0.000 2.349 159 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 159 D C 1.020 177.191 176.300 -0.216 0.000 1.071 159 D CA -0.525 53.383 54.000 -0.152 0.000 0.832 159 D CB 1.481 42.205 40.800 -0.127 0.000 1.086 159 D HN 0.021 nan 8.370 nan 0.000 0.504 160 L N 4.976 126.031 121.223 -0.281 0.000 2.357 160 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 160 L C 1.827 178.513 176.870 -0.305 0.000 1.123 160 L CA 1.863 56.558 54.840 -0.242 0.000 0.782 160 L CB -0.490 41.458 42.059 -0.186 0.000 0.910 160 L HN 0.469 nan 8.230 nan 0.000 0.442 161 K N -0.737 119.231 120.400 -0.719 0.000 2.097 161 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 161 K C 1.970 178.346 176.600 -0.374 0.000 1.050 161 K CA 1.311 56.893 56.287 -1.175 0.000 0.938 161 K CB -0.105 31.526 32.500 -1.447 0.000 0.718 161 K HN 0.606 nan 8.250 nan 0.000 0.442 162 S N -0.865 114.758 115.700 -0.128 0.000 2.562 162 S HA -0.018 4.452 4.470 -0.000 0.000 0.221 162 S C 0.921 175.487 174.600 -0.057 0.000 0.975 162 S CA 0.376 58.546 58.200 -0.050 0.000 0.918 162 S CB -0.191 62.972 63.200 -0.062 0.000 0.772 162 S HN 0.407 nan 8.310 nan 0.000 0.531 163 H N -0.700 118.333 119.070 -0.061 0.000 2.800 163 H HA 0.340 4.896 4.556 -0.000 0.000 0.257 163 H C 2.170 177.553 175.328 0.092 0.000 0.967 163 H CA -0.363 55.686 56.048 0.001 0.000 1.192 163 H CB -1.014 28.747 29.762 -0.001 0.000 1.441 163 H HN 0.409 nan 8.280 nan 0.000 0.461 164 c N 1.155 119.930 118.600 0.292 0.000 2.344 164 c HA -0.327 4.243 4.570 -0.000 0.000 0.267 164 c C 3.093 177.368 174.090 0.309 0.000 1.124 164 c CA 2.664 59.218 56.329 0.375 0.000 1.819 164 c CB -1.148 41.672 42.510 0.518 0.000 2.098 164 c HN 0.777 nan 8.230 nan 0.000 0.442 165 S N 0.493 116.331 115.700 0.230 0.000 2.354 165 S HA -0.237 4.233 4.470 -0.000 0.000 0.219 165 S C 1.578 176.262 174.600 0.140 0.000 1.035 165 S CA 2.215 60.520 58.200 0.175 0.000 1.037 165 S CB -0.944 62.329 63.200 0.121 0.000 0.956 165 S HN 0.742 nan 8.310 nan 0.000 0.428 166 D N 1.798 122.249 120.400 0.085 0.000 2.126 166 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 166 D C 2.136 178.475 176.300 0.065 0.000 1.001 166 D CA 1.685 55.704 54.000 0.032 0.000 0.841 166 D CB -0.524 40.255 40.800 -0.035 0.000 0.949 166 D HN 0.385 nan 8.370 nan 0.000 0.446 167 L N 0.336 121.651 121.223 0.152 0.000 2.013 167 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 167 L C 2.636 179.721 176.870 0.359 0.000 1.073 167 L CA 0.668 55.640 54.840 0.221 0.000 0.753 167 L CB -0.435 41.889 42.059 0.441 0.000 0.890 167 L HN 0.055 nan 8.230 nan 0.000 0.432 168 L N -0.427 121.017 121.223 0.368 0.000 2.013 168 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 168 L C 2.618 179.642 176.870 0.257 0.000 1.073 168 L CA 1.874 56.929 54.840 0.359 0.000 0.753 168 L CB -0.546 41.673 42.059 0.266 0.000 0.890 168 L HN 0.331 nan 8.230 nan 0.000 0.432 169 Q N -0.686 119.202 119.800 0.146 0.000 1.956 169 Q HA -0.278 4.062 4.340 -0.000 0.000 0.208 169 Q C 2.131 178.168 176.000 0.063 0.000 0.998 169 Q CA 2.206 58.050 55.803 0.068 0.000 0.855 169 Q CB -0.087 28.661 28.738 0.017 0.000 0.928 169 Q HN 0.404 nan 8.270 nan 0.000 0.418 170 K N 0.025 120.416 120.400 -0.014 0.000 2.013 170 K HA -0.255 4.065 4.320 -0.000 0.000 0.225 170 K C 2.087 178.715 176.600 0.047 0.000 1.056 170 K CA 2.119 58.336 56.287 -0.117 0.000 0.971 170 K CB -1.367 30.863 32.500 -0.450 0.000 0.731 170 K HN 0.374 nan 8.250 nan 0.000 0.450 171 Y N 1.366 121.813 120.300 0.245 0.000 2.062 171 Y HA -0.229 4.321 4.550 -0.000 0.000 0.276 171 Y C 2.605 178.626 175.900 0.203 0.000 1.189 171 Y CA 1.466 59.730 58.100 0.273 0.000 1.130 171 Y CB -0.842 37.779 38.460 0.268 0.000 0.959 171 Y HN 0.041 nan 8.280 nan 0.000 0.499 172 L N -0.504 120.900 121.223 0.302 0.000 2.012 172 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 172 L C 2.542 179.491 176.870 0.133 0.000 1.073 172 L CA 1.897 56.837 54.840 0.167 0.000 0.748 172 L CB -0.562 41.512 42.059 0.025 0.000 0.891 172 L HN 0.310 nan 8.230 nan 0.000 0.431 173 E N 0.622 120.882 120.200 0.099 0.000 2.015 173 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 173 E C 1.685 178.348 176.600 0.105 0.000 0.991 173 E CA 1.069 57.512 56.400 0.071 0.000 0.802 173 E CB 0.132 29.851 29.700 0.031 0.000 0.759 173 E HN 0.367 nan 8.360 nan 0.000 0.447 174 K N -0.739 119.736 120.400 0.125 0.000 2.643 174 K HA -0.006 4.314 4.320 -0.000 0.000 0.193 174 K C 0.899 177.631 176.600 0.220 0.000 1.027 174 K CA 0.532 56.909 56.287 0.150 0.000 1.033 174 K CB 0.453 33.048 32.500 0.159 0.000 0.827 174 K HN 0.172 nan 8.250 nan 0.000 0.500 175 G N 1.479 110.431 108.800 0.254 0.000 3.941 175 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.222 175 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.222 175 G C 0.892 175.942 174.900 0.249 0.000 1.118 175 G CA -0.308 45.014 45.100 0.370 0.000 0.880 175 G HN 0.216 nan 8.290 nan 0.000 0.546 176 K N 0.938 121.436 120.400 0.163 0.000 2.206 176 K HA -0.318 4.002 4.320 -0.000 0.000 0.211 176 K C 1.624 178.266 176.600 0.070 0.000 1.047 176 K CA 2.002 58.351 56.287 0.102 0.000 0.933 176 K CB -0.323 32.221 32.500 0.073 0.000 0.721 176 K HN 0.425 nan 8.250 nan 0.000 0.471 177 E N 0.729 120.967 120.200 0.062 0.000 2.001 177 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 177 E C 2.362 178.905 176.600 -0.095 0.000 1.002 177 E CA 1.081 57.480 56.400 -0.001 0.000 0.819 177 E CB 0.086 29.794 29.700 0.012 0.000 0.769 177 E HN 0.342 nan 8.360 nan 0.000 0.454 178 R N -0.019 120.362 120.500 -0.199 0.000 2.073 178 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 178 R C 2.607 178.684 176.300 -0.372 0.000 1.120 178 R CA 0.735 56.551 56.100 -0.473 0.000 0.967 178 R CB -0.255 29.397 30.300 -1.081 0.000 0.862 178 R HN 0.317 nan 8.270 nan 0.000 0.436 179 L N 0.641 121.788 121.223 -0.126 0.000 2.023 179 L HA -0.035 4.304 4.340 -0.000 0.000 0.205 179 L C 1.317 178.278 176.870 0.151 0.000 1.073 179 L CA 0.766 55.653 54.840 0.079 0.000 0.745 179 L CB -0.155 42.062 42.059 0.263 0.000 0.900 179 L HN 0.103 nan 8.230 nan 0.000 0.435 180 L N 2.424 123.725 121.223 0.129 0.000 2.399 180 L HA 0.152 4.492 4.340 -0.000 0.000 0.257 180 L C 0.066 176.994 176.870 0.097 0.000 1.236 180 L CA -0.053 54.883 54.840 0.159 0.000 1.144 180 L CB -0.453 41.676 42.059 0.116 0.000 1.379 180 L HN 0.308 nan 8.230 nan 0.000 0.414 181 R N 1.083 121.641 120.500 0.097 0.000 2.692 181 R HA 0.429 4.769 4.340 -0.000 0.000 0.269 181 R C -1.920 174.460 176.300 0.133 0.000 1.030 181 R CA -0.558 55.572 56.100 0.051 0.000 0.882 181 R CB 1.994 32.254 30.300 -0.067 0.000 1.250 181 R HN 0.055 nan 8.270 nan 0.000 0.465 182 S N 1.253 117.032 115.700 0.132 0.000 2.756 182 S HA 0.372 4.842 4.470 -0.000 0.000 0.303 182 S C -1.542 173.145 174.600 0.146 0.000 1.135 182 S CA -0.636 57.691 58.200 0.212 0.000 1.066 182 S CB 0.737 64.059 63.200 0.204 0.000 1.008 182 S HN 0.489 nan 8.310 nan 0.000 0.482 183 D N 5.829 126.331 120.400 0.171 0.000 2.427 183 D HA 0.326 4.966 4.640 -0.000 0.000 0.226 183 D C -2.376 173.974 176.300 0.083 0.000 1.076 183 D CA -1.375 52.680 54.000 0.093 0.000 0.849 183 D CB 1.647 42.479 40.800 0.053 0.000 1.052 183 D HN 0.270 nan 8.370 nan 0.000 0.515 184 P HA 0.098 nan 4.420 nan 0.000 0.271 184 P C -2.634 174.626 177.300 -0.068 0.000 1.238 184 P CA -0.903 62.146 63.100 -0.086 0.000 0.794 184 P CB 0.014 31.695 31.700 -0.031 0.000 0.959 185 P HA 0.300 nan 4.420 nan 0.000 0.296 185 P C -1.061 176.267 177.300 0.046 0.000 1.306 185 P CA -0.387 62.733 63.100 0.033 0.000 0.818 185 P CB 0.741 32.329 31.700 -0.187 0.000 0.969 186 K N 1.993 122.467 120.400 0.124 0.000 2.211 186 K HA 0.721 5.041 4.320 -0.000 0.000 0.275 186 K C -0.415 176.285 176.600 0.167 0.000 1.024 186 K CA -0.587 55.762 56.287 0.102 0.000 0.887 186 K CB 1.339 33.894 32.500 0.091 0.000 1.084 186 K HN 0.431 nan 8.250 nan 0.000 0.463 187 A N 3.660 126.560 122.820 0.133 0.000 2.356 187 A HA 0.477 4.797 4.320 -0.000 0.000 0.310 187 A C -1.095 176.625 177.584 0.228 0.000 1.075 187 A CA -0.812 51.333 52.037 0.180 0.000 0.746 187 A CB 0.690 19.724 19.000 0.056 0.000 1.221 187 A HN 0.886 nan 8.150 nan 0.000 0.443 188 H N -0.117 119.060 119.070 0.178 0.000 2.894 188 H HA 0.817 5.373 4.556 -0.000 0.000 0.368 188 H C -1.840 173.680 175.328 0.320 0.000 1.181 188 H CA -1.288 54.859 56.048 0.164 0.000 1.146 188 H CB 1.208 31.018 29.762 0.080 0.000 1.839 188 H HN 0.369 nan 8.280 nan 0.000 0.557 189 V N 1.778 121.875 119.914 0.305 0.000 2.604 189 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 189 V C 0.154 176.597 176.094 0.581 0.000 1.043 189 V CA -0.514 62.029 62.300 0.405 0.000 0.888 189 V CB 1.729 33.848 31.823 0.494 0.000 0.995 189 V HN 1.073 nan 8.190 nan 0.000 0.429 190 T N 1.593 116.483 114.554 0.560 0.000 2.885 190 T HA 0.644 4.994 4.350 -0.000 0.000 0.285 190 T C -0.493 174.361 174.700 0.257 0.000 1.019 190 T CA -0.862 61.600 62.100 0.602 0.000 1.010 190 T CB 1.882 71.035 68.868 0.475 0.000 1.022 190 T HN 0.692 nan 8.240 nan 0.000 0.466 191 R N 1.893 122.342 120.500 -0.085 0.000 2.310 191 R HA 0.273 4.612 4.340 -0.000 0.000 0.316 191 R C -1.215 174.825 176.300 -0.433 0.000 1.004 191 R CA -0.613 55.148 56.100 -0.565 0.000 0.900 191 R CB 0.277 29.678 30.300 -1.499 0.000 1.152 191 R HN 0.770 nan 8.270 nan 0.000 0.513 192 H N 4.861 123.859 119.070 -0.120 0.000 2.448 192 H HA 0.285 4.841 4.556 -0.000 0.000 0.237 192 H C -2.280 172.987 175.328 -0.101 0.000 1.391 192 H CA -2.100 53.903 56.048 -0.074 0.000 1.477 192 H CB 1.278 31.029 29.762 -0.018 0.000 1.520 192 H HN 0.497 nan 8.280 nan 0.000 0.502 193 P HA -0.130 nan 4.420 nan 0.000 0.271 193 P C 0.434 177.714 177.300 -0.033 0.000 1.197 193 P CA 0.502 63.562 63.100 -0.066 0.000 0.777 193 P CB 1.005 32.658 31.700 -0.079 0.000 0.827 194 R N 2.269 122.738 120.500 -0.052 0.000 2.856 194 R HA 0.544 4.884 4.340 -0.000 0.000 0.258 194 R C -1.930 174.349 176.300 -0.035 0.000 1.066 194 R CA -1.706 54.371 56.100 -0.038 0.000 1.045 194 R CB -0.690 29.583 30.300 -0.045 0.000 1.178 194 R HN 0.139 nan 8.270 nan 0.000 0.499 195 P HA -0.202 nan 4.420 nan 0.000 0.210 195 P C -0.679 176.606 177.300 -0.025 0.000 1.185 195 P CA 1.448 64.535 63.100 -0.022 0.000 0.924 195 P CB -0.031 31.659 31.700 -0.016 0.000 0.786 196 E N -0.032 120.153 120.200 -0.026 0.000 2.003 196 E HA 0.363 4.713 4.350 -0.000 0.000 0.279 196 E C 0.895 177.474 176.600 -0.035 0.000 1.132 196 E CA 0.044 56.428 56.400 -0.027 0.000 0.888 196 E CB -0.538 29.149 29.700 -0.022 0.000 1.056 196 E HN 0.191 nan 8.360 nan 0.000 0.399 197 G N 4.345 113.124 108.800 -0.036 0.000 2.481 197 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.328 197 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.328 197 G C -0.581 174.284 174.900 -0.057 0.000 0.890 197 G CA 0.954 46.029 45.100 -0.042 0.000 0.833 197 G HN 0.716 nan 8.290 nan 0.000 0.509 198 D N -0.980 119.377 120.400 -0.072 0.000 2.764 198 D HA 0.297 4.937 4.640 -0.000 0.000 0.227 198 D C 0.009 176.231 176.300 -0.129 0.000 1.347 198 D CA -0.752 53.187 54.000 -0.101 0.000 0.953 198 D CB 1.349 42.090 40.800 -0.099 0.000 1.476 198 D HN -0.015 nan 8.370 nan 0.000 0.585 199 V N 1.698 121.514 119.914 -0.164 0.000 2.999 199 V HA 0.194 4.314 4.120 -0.000 0.000 0.307 199 V C 0.907 176.860 176.094 -0.234 0.000 1.084 199 V CA 0.404 62.585 62.300 -0.198 0.000 1.155 199 V CB 1.048 32.723 31.823 -0.247 0.000 0.975 199 V HN 0.772 nan 8.190 nan 0.000 0.490 200 T N 3.397 117.826 114.554 -0.208 0.000 2.772 200 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 200 T C -0.762 173.805 174.700 -0.221 0.000 0.994 200 T CA -0.606 61.371 62.100 -0.206 0.000 0.951 200 T CB 0.707 69.501 68.868 -0.122 0.000 0.933 200 T HN 0.353 nan 8.240 nan 0.000 0.447 201 L N 3.598 124.639 121.223 -0.304 0.000 2.276 201 L HA 0.526 4.866 4.340 -0.000 0.000 0.286 201 L C 0.437 177.299 176.870 -0.012 0.000 1.024 201 L CA -0.851 53.852 54.840 -0.228 0.000 0.826 201 L CB 1.455 43.215 42.059 -0.499 0.000 1.211 201 L HN 0.631 nan 8.230 nan 0.000 0.422 202 R N 3.089 123.651 120.500 0.103 0.000 2.255 202 R HA 0.351 4.691 4.340 -0.000 0.000 0.326 202 R C -0.929 175.429 176.300 0.096 0.000 0.986 202 R CA -0.374 55.739 56.100 0.021 0.000 0.847 202 R CB 1.370 31.517 30.300 -0.257 0.000 1.111 202 R HN 0.648 nan 8.270 nan 0.000 0.452 203 c N 6.755 125.409 118.600 0.090 0.000 2.285 203 c HA 0.514 5.084 4.570 -0.000 0.000 0.335 203 c C -0.907 172.979 174.090 -0.340 0.000 1.267 203 c CA -0.618 55.653 56.329 -0.097 0.000 1.762 203 c CB -0.643 41.610 42.510 -0.427 0.000 2.365 203 c HN 0.899 nan 8.230 nan 0.000 0.527 204 W N 3.996 125.215 121.300 -0.136 0.000 2.570 204 W HA 0.629 5.289 4.660 -0.000 0.000 0.337 204 W C -0.095 176.432 176.519 0.013 0.000 1.067 204 W CA -0.452 56.837 57.345 -0.093 0.000 1.229 204 W CB 1.492 30.702 29.460 -0.417 0.000 1.355 204 W HN 0.886 nan 8.180 nan 0.000 0.555 205 A N 3.919 126.993 122.820 0.424 0.000 2.385 205 A HA 0.829 5.149 4.320 -0.000 0.000 0.290 205 A C -1.578 176.405 177.584 0.664 0.000 1.094 205 A CA -0.593 51.675 52.037 0.386 0.000 0.729 205 A CB 0.442 19.498 19.000 0.093 0.000 1.194 205 A HN 0.649 nan 8.150 nan 0.000 0.442 206 L N 1.474 123.020 121.223 0.539 0.000 2.386 206 L HA 0.744 5.084 4.340 -0.000 0.000 0.271 206 L C 0.948 177.977 176.870 0.266 0.000 0.993 206 L CA -0.530 54.545 54.840 0.391 0.000 0.819 206 L CB 2.087 44.312 42.059 0.277 0.000 1.294 206 L HN 1.209 nan 8.230 nan 0.000 0.414 207 G N 2.514 111.336 108.800 0.037 0.000 2.325 207 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.274 207 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.274 207 G C -0.628 174.314 174.900 0.070 0.000 0.921 207 G CA 0.283 45.352 45.100 -0.051 0.000 1.340 207 G HN 0.542 nan 8.290 nan 0.000 0.447 208 F N -0.342 119.664 119.950 0.093 0.000 2.561 208 F HA 0.778 5.305 4.527 -0.000 0.000 0.321 208 F C 0.748 176.730 175.800 0.304 0.000 1.065 208 F CA -2.137 55.889 58.000 0.043 0.000 0.934 208 F CB 0.900 39.825 39.000 -0.124 0.000 1.215 208 F HN 0.072 nan 8.300 nan 0.000 0.471 209 Y N 2.184 122.702 120.300 0.364 0.000 2.460 209 Y HA 0.394 4.944 4.550 -0.000 0.000 0.249 209 Y C -1.997 174.205 175.900 0.504 0.000 1.024 209 Y CA -0.394 57.920 58.100 0.356 0.000 1.044 209 Y CB -1.154 37.442 38.460 0.226 0.000 1.034 209 Y HN 0.348 nan 8.280 nan 0.000 0.470 210 P HA -0.060 nan 4.420 nan 0.000 0.261 210 P C -0.198 177.023 177.300 -0.131 0.000 1.165 210 P CA 1.336 64.125 63.100 -0.518 0.000 0.759 210 P CB 0.393 31.898 31.700 -0.325 0.000 0.772 211 A N 3.316 125.846 122.820 -0.484 0.000 2.076 211 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 211 A C 1.130 178.676 177.584 -0.062 0.000 1.160 211 A CA 1.168 52.915 52.037 -0.483 0.000 0.653 211 A CB -0.898 17.475 19.000 -1.045 0.000 0.801 211 A HN 0.498 nan 8.150 nan 0.000 0.455 212 D N 0.196 120.509 120.400 -0.145 0.000 2.346 212 D HA 0.311 4.951 4.640 -0.000 0.000 0.267 212 D C -0.759 175.484 176.300 -0.095 0.000 1.320 212 D CA 0.479 54.407 54.000 -0.122 0.000 0.951 212 D CB -0.141 40.555 40.800 -0.173 0.000 1.079 212 D HN 0.300 nan 8.370 nan 0.000 0.509 213 I N 2.506 123.061 120.570 -0.025 0.000 2.533 213 I HA 0.227 4.397 4.170 -0.000 0.000 0.290 213 I C -0.688 175.380 176.117 -0.082 0.000 1.056 213 I CA -0.558 60.684 61.300 -0.098 0.000 1.057 213 I CB 2.143 39.921 38.000 -0.370 0.000 1.240 213 I HN 0.251 nan 8.210 nan 0.000 0.423 214 T N 7.197 121.718 114.554 -0.055 0.000 2.833 214 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 214 T C -0.878 173.847 174.700 0.042 0.000 1.015 214 T CA -0.524 61.552 62.100 -0.040 0.000 0.963 214 T CB 0.380 69.191 68.868 -0.095 0.000 0.955 214 T HN 0.362 nan 8.240 nan 0.000 0.449 215 L N 3.482 124.699 121.223 -0.010 0.000 2.322 215 L HA 0.732 5.072 4.340 -0.000 0.000 0.279 215 L C 0.467 177.331 176.870 -0.010 0.000 1.036 215 L CA -0.876 53.954 54.840 -0.018 0.000 0.807 215 L CB 2.008 43.996 42.059 -0.119 0.000 1.226 215 L HN 0.648 nan 8.230 nan 0.000 0.433 216 T N 0.980 115.534 114.554 0.000 0.000 2.971 216 T HA 0.407 4.757 4.350 -0.000 0.000 0.304 216 T C -1.470 173.198 174.700 -0.054 0.000 1.038 216 T CA -0.381 61.733 62.100 0.022 0.000 1.007 216 T CB 0.760 69.714 68.868 0.143 0.000 1.055 216 T HN 0.395 nan 8.240 nan 0.000 0.451 217 W N 3.708 125.069 121.300 0.102 0.000 2.381 217 W HA 0.620 5.280 4.660 -0.000 0.000 0.329 217 W C 0.539 177.104 176.519 0.077 0.000 1.157 217 W CA -0.292 57.120 57.345 0.110 0.000 1.240 217 W CB 1.058 30.584 29.460 0.110 0.000 1.199 217 W HN 0.729 nan 8.180 nan 0.000 0.579 218 Q N 0.997 121.074 119.800 0.462 0.000 2.782 218 Q HA 0.555 4.895 4.340 -0.000 0.000 0.308 218 Q C -1.954 174.118 176.000 0.119 0.000 0.883 218 Q CA -1.078 54.836 55.803 0.185 0.000 0.755 218 Q CB 1.344 30.060 28.738 -0.037 0.000 1.454 218 Q HN 0.531 nan 8.270 nan 0.000 0.452 219 L N 2.524 123.726 121.223 -0.035 0.000 2.366 219 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 219 L C 0.404 177.228 176.870 -0.077 0.000 1.010 219 L CA -0.763 53.990 54.840 -0.145 0.000 0.879 219 L CB 0.979 42.890 42.059 -0.246 0.000 1.228 219 L HN 0.744 nan 8.230 nan 0.000 0.439 220 N N 2.421 121.103 118.700 -0.030 0.000 1.361 220 N HA -0.326 4.414 4.740 -0.000 0.000 0.107 220 N C 1.397 176.890 175.510 -0.027 0.000 0.259 220 N CA 2.451 55.500 53.050 -0.001 0.000 0.996 220 N CB -0.561 37.932 38.487 0.010 0.000 0.596 220 N HN 0.873 nan 8.380 nan 0.000 1.370 221 G N 1.363 110.141 108.800 -0.038 0.000 2.887 221 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.189 221 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.189 221 G C 0.611 175.488 174.900 -0.038 0.000 1.467 221 G CA 1.615 46.695 45.100 -0.033 0.000 0.818 221 G HN 0.703 nan 8.290 nan 0.000 0.641 222 E N -0.136 120.041 120.200 -0.037 0.000 2.700 222 E HA 0.541 4.891 4.350 -0.000 0.000 0.253 222 E C -0.748 175.838 176.600 -0.023 0.000 1.175 222 E CA -0.666 55.717 56.400 -0.028 0.000 1.010 222 E CB 0.945 30.636 29.700 -0.015 0.000 1.284 222 E HN 0.440 nan 8.360 nan 0.000 0.557 223 E N -0.183 120.015 120.200 -0.003 0.000 2.222 223 E HA 0.280 4.630 4.350 -0.000 0.000 0.267 223 E C -0.189 176.449 176.600 0.062 0.000 0.963 223 E CA -0.566 55.851 56.400 0.028 0.000 0.837 223 E CB 1.547 31.253 29.700 0.009 0.000 1.183 223 E HN 0.367 nan 8.360 nan 0.000 0.403 224 L N 1.929 123.223 121.223 0.119 0.000 2.984 224 L HA 0.117 4.457 4.340 -0.000 0.000 0.246 224 L C 1.119 178.051 176.870 0.102 0.000 1.268 224 L CA -0.024 54.890 54.840 0.124 0.000 1.054 224 L CB -0.412 41.760 42.059 0.188 0.000 1.393 224 L HN 0.626 nan 8.230 nan 0.000 0.532 225 T N -0.818 113.778 114.554 0.070 0.000 2.751 225 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 225 T C 1.777 176.500 174.700 0.039 0.000 1.045 225 T CA 1.665 63.792 62.100 0.046 0.000 1.142 225 T CB -0.067 68.809 68.868 0.014 0.000 0.851 225 T HN 0.238 nan 8.240 nan 0.000 0.474 226 Q N 0.647 120.469 119.800 0.036 0.000 2.424 226 Q HA 0.087 4.427 4.340 -0.000 0.000 0.204 226 Q C 0.218 176.237 176.000 0.031 0.000 0.933 226 Q CA 0.613 56.432 55.803 0.027 0.000 0.929 226 Q CB 0.400 29.149 28.738 0.018 0.000 1.037 226 Q HN 0.322 nan 8.270 nan 0.000 0.511 227 D N 0.223 120.650 120.400 0.045 0.000 2.513 227 D HA 0.288 4.928 4.640 -0.000 0.000 0.295 227 D C -0.932 175.400 176.300 0.054 0.000 1.202 227 D CA 0.012 54.035 54.000 0.038 0.000 0.849 227 D CB 0.040 40.857 40.800 0.028 0.000 1.116 227 D HN 0.187 nan 8.370 nan 0.000 0.502 228 M N 0.369 120.009 119.600 0.066 0.000 2.618 228 M HA 0.302 4.782 4.480 -0.000 0.000 0.281 228 M C -0.673 175.681 176.300 0.089 0.000 1.267 228 M CA -0.813 54.549 55.300 0.104 0.000 0.845 228 M CB 3.446 36.140 32.600 0.156 0.000 1.732 228 M HN -0.140 nan 8.290 nan 0.000 0.461 229 E N 2.045 122.327 120.200 0.136 0.000 2.114 229 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 229 E C -1.908 174.723 176.600 0.052 0.000 0.896 229 E CA -0.315 56.155 56.400 0.116 0.000 0.750 229 E CB 1.185 31.023 29.700 0.230 0.000 1.121 229 E HN 0.549 nan 8.360 nan 0.000 0.413 230 L N 5.420 126.589 121.223 -0.090 0.000 2.325 230 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 230 L C -0.639 176.009 176.870 -0.371 0.000 1.004 230 L CA -1.141 53.575 54.840 -0.207 0.000 0.823 230 L CB 1.803 43.800 42.059 -0.104 0.000 1.236 230 L HN 0.409 nan 8.230 nan 0.000 0.415 231 V N 1.246 120.767 119.914 -0.655 0.000 2.498 231 V HA 0.219 4.339 4.120 -0.000 0.000 0.279 231 V C 0.252 176.149 176.094 -0.328 0.000 1.048 231 V CA -0.948 60.976 62.300 -0.627 0.000 0.967 231 V CB 0.950 32.154 31.823 -1.032 0.000 0.988 231 V HN 0.867 nan 8.190 nan 0.000 0.473 232 E N 2.370 122.448 120.200 -0.204 0.000 2.452 232 E HA 0.057 4.407 4.350 -0.000 0.000 0.261 232 E C 0.336 176.890 176.600 -0.077 0.000 0.987 232 E CA -0.051 56.280 56.400 -0.115 0.000 0.926 232 E CB 0.672 30.325 29.700 -0.079 0.000 0.934 232 E HN 0.832 nan 8.360 nan 0.000 0.452 233 T N 3.846 118.389 114.554 -0.019 0.000 2.792 233 T HA -0.046 4.304 4.350 -0.000 0.000 0.286 233 T C 0.305 175.071 174.700 0.110 0.000 0.970 233 T CA -0.624 61.526 62.100 0.083 0.000 1.187 233 T CB 0.120 69.076 68.868 0.147 0.000 0.915 233 T HN 0.604 nan 8.240 nan 0.000 0.529 234 R N 5.457 126.039 120.500 0.136 0.000 2.596 234 R HA 0.619 4.958 4.340 -0.000 0.000 0.267 234 R C -3.028 173.396 176.300 0.205 0.000 1.026 234 R CA -2.196 53.992 56.100 0.147 0.000 1.087 234 R CB 0.780 31.140 30.300 0.100 0.000 1.132 234 R HN 0.428 nan 8.270 nan 0.000 0.531 235 P HA 0.381 nan 4.420 nan 0.000 0.296 235 P C -1.425 175.790 177.300 -0.142 0.000 1.310 235 P CA -0.642 62.412 63.100 -0.076 0.000 0.900 235 P CB 2.027 33.752 31.700 0.041 0.000 1.111 236 A N 1.610 124.263 122.820 -0.279 0.000 2.340 236 A HA 0.607 4.927 4.320 -0.000 0.000 0.331 236 A C 1.284 178.757 177.584 -0.184 0.000 1.140 236 A CA -0.483 51.452 52.037 -0.169 0.000 0.801 236 A CB 0.447 19.352 19.000 -0.158 0.000 1.234 236 A HN 0.558 nan 8.150 nan 0.000 0.469 237 G N 0.393 109.128 108.800 -0.108 0.000 3.079 237 G HA2 0.069 4.029 3.960 -0.000 0.000 0.205 237 G HA3 0.069 4.029 3.960 -0.000 0.000 0.205 237 G C 0.204 175.045 174.900 -0.098 0.000 1.203 237 G CA 1.089 46.135 45.100 -0.089 0.000 0.929 237 G HN 0.861 nan 8.290 nan 0.000 0.498 238 D N -2.823 117.494 120.400 -0.140 0.000 2.469 238 D HA 0.255 4.894 4.640 -0.000 0.000 0.213 238 D C 1.364 177.559 176.300 -0.177 0.000 1.135 238 D CA 0.122 54.041 54.000 -0.134 0.000 0.834 238 D CB -0.221 40.506 40.800 -0.121 0.000 1.009 238 D HN 0.313 nan 8.370 nan 0.000 0.507 239 G N 0.009 108.679 108.800 -0.216 0.000 2.141 239 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.195 239 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.195 239 G C 0.192 174.947 174.900 -0.242 0.000 1.012 239 G CA 0.155 45.128 45.100 -0.212 0.000 0.696 239 G HN 0.904 nan 8.290 nan 0.000 0.508 240 T N -2.226 112.060 114.554 -0.446 0.000 2.883 240 T HA 0.826 5.176 4.350 -0.000 0.000 0.296 240 T C -0.610 173.489 174.700 -1.002 0.000 1.117 240 T CA -1.046 60.776 62.100 -0.464 0.000 1.006 240 T CB 2.434 71.147 68.868 -0.259 0.000 1.191 240 T HN 0.514 nan 8.240 nan 0.000 0.508 241 F N 0.713 120.390 119.950 -0.457 0.000 2.538 241 F HA 0.653 5.180 4.527 -0.000 0.000 0.325 241 F C 0.153 175.232 175.800 -1.202 0.000 1.066 241 F CA -0.832 56.769 58.000 -0.664 0.000 0.946 241 F CB 2.333 41.009 39.000 -0.541 0.000 1.199 241 F HN 0.741 nan 8.300 nan 0.000 0.473 242 Q N 1.427 121.017 119.800 -0.350 0.000 2.359 242 Q HA 0.674 5.014 4.340 -0.000 0.000 0.274 242 Q C -1.538 174.713 176.000 0.418 0.000 1.074 242 Q CA -1.261 54.612 55.803 0.115 0.000 0.810 242 Q CB 3.413 32.284 28.738 0.221 0.000 1.342 242 Q HN 0.616 nan 8.270 nan 0.000 0.427 243 K N 2.256 123.037 120.400 0.634 0.000 2.508 243 K HA 0.570 4.889 4.320 -0.000 0.000 0.260 243 K C -1.848 174.876 176.600 0.208 0.000 0.949 243 K CA -0.643 55.850 56.287 0.343 0.000 0.834 243 K CB 2.135 34.839 32.500 0.341 0.000 1.365 243 K HN 0.870 nan 8.250 nan 0.000 0.437 244 W N 1.276 122.483 121.300 -0.155 0.000 3.032 244 W HA 0.809 5.469 4.660 -0.000 0.000 0.335 244 W C -2.063 174.294 176.519 -0.271 0.000 1.154 244 W CA -1.067 56.007 57.345 -0.452 0.000 1.204 244 W CB 1.517 30.278 29.460 -1.165 0.000 1.416 244 W HN 0.695 nan 8.180 nan 0.000 0.521 245 A N 1.865 124.867 122.820 0.303 0.000 2.459 245 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 245 A C -1.438 176.451 177.584 0.509 0.000 1.039 245 A CA -0.270 51.976 52.037 0.348 0.000 0.698 245 A CB 1.245 20.314 19.000 0.115 0.000 1.261 245 A HN 1.414 nan 8.150 nan 0.000 0.405 246 A N 0.957 124.117 122.820 0.567 0.000 2.524 246 A HA 0.991 5.311 4.320 -0.000 0.000 0.286 246 A C -0.479 177.193 177.584 0.146 0.000 1.203 246 A CA -0.128 52.157 52.037 0.413 0.000 0.736 246 A CB 1.288 20.335 19.000 0.079 0.000 1.322 246 A HN 2.290 nan 8.150 nan 0.000 0.424 247 V N -2.714 117.076 119.914 -0.206 0.000 3.258 247 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 247 V C -0.447 175.432 176.094 -0.359 0.000 1.376 247 V CA -0.541 61.584 62.300 -0.291 0.000 1.063 247 V CB 1.046 32.604 31.823 -0.442 0.000 1.103 247 V HN 1.602 nan 8.190 nan 0.000 0.451 248 V N -0.446 119.293 119.914 -0.290 0.000 2.353 248 V HA 0.774 4.894 4.120 -0.000 0.000 0.264 248 V C -0.138 175.727 176.094 -0.381 0.000 1.049 248 V CA -0.359 61.777 62.300 -0.273 0.000 0.896 248 V CB 0.496 32.222 31.823 -0.161 0.000 1.025 248 V HN 0.726 nan 8.190 nan 0.000 0.475 249 V N 6.755 126.385 119.914 -0.473 0.000 2.435 249 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 249 V C -2.219 173.692 176.094 -0.306 0.000 1.030 249 V CA -2.154 59.801 62.300 -0.575 0.000 0.881 249 V CB 1.863 33.188 31.823 -0.830 0.000 0.983 249 V HN 0.705 nan 8.190 nan 0.000 0.445 250 P HA 0.103 nan 4.420 nan 0.000 0.267 250 P C 1.142 178.384 177.300 -0.096 0.000 1.209 250 P CA -0.066 62.977 63.100 -0.096 0.000 0.763 250 P CB 0.395 32.081 31.700 -0.025 0.000 0.816 251 L N 1.739 122.903 121.223 -0.098 0.000 2.270 251 L HA -0.162 4.178 4.340 -0.000 0.000 0.217 251 L C 1.824 178.654 176.870 -0.067 0.000 1.107 251 L CA 1.984 56.766 54.840 -0.098 0.000 0.772 251 L CB -1.562 40.448 42.059 -0.082 0.000 0.902 251 L HN 0.375 nan 8.230 nan 0.000 0.439 252 G N 0.583 109.359 108.800 -0.039 0.000 2.658 252 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.217 252 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.217 252 G C 1.421 176.323 174.900 0.003 0.000 1.319 252 G CA 0.487 45.578 45.100 -0.015 0.000 0.885 252 G HN 0.262 nan 8.290 nan 0.000 0.553 253 K N 0.081 120.500 120.400 0.032 0.000 2.030 253 K HA -0.239 4.081 4.320 -0.000 0.000 0.222 253 K C 1.673 178.323 176.600 0.084 0.000 1.056 253 K CA 1.541 57.871 56.287 0.073 0.000 0.957 253 K CB -0.326 32.260 32.500 0.144 0.000 0.727 253 K HN 0.472 nan 8.250 nan 0.000 0.452 254 E N -0.403 119.837 120.200 0.066 0.000 3.023 254 E HA -0.359 3.991 4.350 -0.000 0.000 0.268 254 E C 1.075 177.715 176.600 0.066 0.000 1.099 254 E CA 1.580 57.974 56.400 -0.011 0.000 0.762 254 E CB -0.344 29.303 29.700 -0.089 0.000 1.380 254 E HN 0.529 nan 8.360 nan 0.000 0.456 255 Q N -1.198 118.701 119.800 0.166 0.000 1.892 255 Q HA 0.048 4.388 4.340 -0.000 0.000 0.200 255 Q C 0.831 176.939 176.000 0.179 0.000 0.726 255 Q CA 0.563 56.472 55.803 0.178 0.000 0.853 255 Q CB 0.447 29.266 28.738 0.135 0.000 1.211 255 Q HN 0.213 nan 8.270 nan 0.000 0.420 256 S N -0.089 115.684 115.700 0.122 0.000 2.803 256 S HA 0.177 4.647 4.470 -0.000 0.000 0.228 256 S C -0.457 174.060 174.600 -0.139 0.000 0.953 256 S CA -0.392 57.795 58.200 -0.022 0.000 0.983 256 S CB -0.332 62.799 63.200 -0.114 0.000 0.784 256 S HN 0.260 nan 8.310 nan 0.000 0.498 257 Y N 2.241 122.595 120.300 0.088 0.000 2.328 257 Y HA 0.467 5.017 4.550 -0.000 0.000 0.333 257 Y C 0.669 176.783 175.900 0.358 0.000 0.958 257 Y CA -0.805 57.380 58.100 0.141 0.000 1.167 257 Y CB 1.544 39.965 38.460 -0.064 0.000 1.151 257 Y HN 0.216 nan 8.280 nan 0.000 0.470 258 T N -1.109 113.767 114.554 0.537 0.000 2.925 258 T HA 0.408 4.758 4.350 -0.000 0.000 0.285 258 T C -0.718 174.285 174.700 0.506 0.000 1.021 258 T CA -0.851 61.562 62.100 0.521 0.000 1.042 258 T CB 1.608 70.719 68.868 0.405 0.000 1.037 258 T HN 0.680 nan 8.240 nan 0.000 0.481 259 c N 3.224 121.893 118.600 0.116 0.000 2.225 259 c HA 0.502 5.071 4.570 -0.000 0.000 0.323 259 c C -0.570 173.458 174.090 -0.103 0.000 1.164 259 c CA -0.533 55.540 56.329 -0.427 0.000 1.565 259 c CB -2.140 39.801 42.510 -0.949 0.000 2.124 259 c HN 0.936 nan 8.230 nan 0.000 0.461 260 H N 3.282 122.218 119.070 -0.223 0.000 2.604 260 H HA 0.489 5.044 4.556 -0.000 0.000 0.306 260 H C -0.034 175.074 175.328 -0.367 0.000 1.075 260 H CA 0.073 55.951 56.048 -0.284 0.000 1.357 260 H CB 1.044 30.726 29.762 -0.133 0.000 1.426 260 H HN 0.472 nan 8.280 nan 0.000 0.470 261 V N 5.403 125.052 119.914 -0.442 0.000 2.459 261 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 261 V C -0.865 174.952 176.094 -0.462 0.000 1.029 261 V CA -0.772 61.349 62.300 -0.297 0.000 0.874 261 V CB 0.796 32.484 31.823 -0.224 0.000 0.985 261 V HN 0.617 nan 8.190 nan 0.000 0.438 262 Y N 3.465 123.724 120.300 -0.068 0.000 2.446 262 Y HA 0.771 5.321 4.550 -0.000 0.000 0.345 262 Y C 0.055 175.949 175.900 -0.011 0.000 0.984 262 Y CA -0.674 57.406 58.100 -0.034 0.000 1.058 262 Y CB 1.596 40.034 38.460 -0.036 0.000 1.220 262 Y HN 0.705 nan 8.280 nan 0.000 0.455 263 H N 0.507 119.602 119.070 0.041 0.000 2.967 263 H HA 0.148 4.704 4.556 -0.000 0.000 0.318 263 H C 0.011 175.352 175.328 0.023 0.000 1.375 263 H CA -0.364 55.679 56.048 -0.009 0.000 1.132 263 H CB 2.142 31.863 29.762 -0.069 0.000 1.848 263 H HN 0.843 nan 8.280 nan 0.000 0.524 264 E N 0.934 120.930 120.200 -0.340 0.000 2.072 264 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 264 E C 1.537 178.293 176.600 0.261 0.000 0.982 264 E CA 1.235 57.615 56.400 -0.032 0.000 0.803 264 E CB -0.291 29.304 29.700 -0.175 0.000 0.755 264 E HN 0.681 nan 8.360 nan 0.000 0.453 265 G N 1.853 111.038 108.800 0.642 0.000 2.575 265 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.215 265 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.215 265 G C 0.492 175.486 174.900 0.158 0.000 1.262 265 G CA 0.954 46.231 45.100 0.295 0.000 0.807 265 G HN 0.289 nan 8.290 nan 0.000 0.567 266 L N 0.881 122.172 121.223 0.113 0.000 2.500 266 L HA 0.393 4.732 4.340 -0.000 0.000 0.272 266 L C -1.723 175.174 176.870 0.046 0.000 1.149 266 L CA -1.116 53.751 54.840 0.045 0.000 0.897 266 L CB 0.301 42.355 42.059 -0.008 0.000 1.178 266 L HN -0.032 nan 8.230 nan 0.000 0.473 267 P HA -0.137 nan 4.420 nan 0.000 0.212 267 P C 0.135 177.439 177.300 0.006 0.000 1.180 267 P CA 0.887 64.004 63.100 0.028 0.000 0.906 267 P CB 0.123 31.837 31.700 0.023 0.000 0.782 268 E N 1.255 121.445 120.200 -0.015 0.000 2.271 268 E HA 0.049 4.399 4.350 -0.000 0.000 0.255 268 E C -2.135 174.408 176.600 -0.096 0.000 1.177 268 E CA -2.077 54.296 56.400 -0.045 0.000 0.946 268 E CB -0.963 28.709 29.700 -0.047 0.000 1.009 268 E HN 0.093 nan 8.360 nan 0.000 0.451 269 P HA -0.135 nan 4.420 nan 0.000 0.255 269 P C -0.671 176.424 177.300 -0.340 0.000 1.161 269 P CA 0.080 63.007 63.100 -0.289 0.000 0.768 269 P CB 0.273 31.762 31.700 -0.351 0.000 0.746 270 L N 5.435 126.465 121.223 -0.321 0.000 2.490 270 L HA 0.100 4.439 4.340 -0.000 0.000 0.274 270 L C 0.043 176.689 176.870 -0.373 0.000 1.201 270 L CA 0.795 55.473 54.840 -0.271 0.000 0.869 270 L CB 0.043 41.981 42.059 -0.200 0.000 1.123 270 L HN 0.259 nan 8.230 nan 0.000 0.484 271 I N 5.385 125.765 120.570 -0.316 0.000 2.465 271 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 271 I C -0.811 175.219 176.117 -0.145 0.000 1.014 271 I CA -0.124 60.967 61.300 -0.348 0.000 1.093 271 I CB 1.650 39.395 38.000 -0.426 0.000 1.267 271 I HN 0.327 nan 8.210 nan 0.000 0.431 272 L N 6.148 127.327 121.223 -0.072 0.000 2.410 272 L HA 0.659 4.999 4.340 -0.000 0.000 0.270 272 L C -0.247 176.720 176.870 0.163 0.000 0.983 272 L CA -0.684 54.170 54.840 0.023 0.000 0.822 272 L CB 1.938 43.992 42.059 -0.008 0.000 1.285 272 L HN 0.573 nan 8.230 nan 0.000 0.409 273 R N 0.868 121.484 120.500 0.193 0.000 2.939 273 R HA 0.412 4.752 4.340 -0.000 0.000 0.254 273 R C -0.845 175.651 176.300 0.327 0.000 1.123 273 R CA -0.705 55.567 56.100 0.287 0.000 1.020 273 R CB 2.275 32.706 30.300 0.217 0.000 1.206 273 R HN 0.568 nan 8.270 nan 0.000 0.491 274 W N 0.584 121.971 121.300 0.145 0.000 1.966 274 W HA 0.065 4.725 4.660 -0.000 0.000 0.367 274 W C 1.015 177.581 176.519 0.078 0.000 1.451 274 W CA 0.620 58.032 57.345 0.111 0.000 1.538 274 W CB 0.414 29.925 29.460 0.085 0.000 1.251 274 W HN 0.799 nan 8.180 nan 0.000 0.671 275 G N 1.160 109.484 108.800 -0.794 0.000 2.728 275 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.224 275 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.224 275 G C 0.475 175.285 174.900 -0.149 0.000 1.123 275 G CA 1.357 46.117 45.100 -0.567 0.000 0.755 275 G HN 0.671 nan 8.290 nan 0.000 0.622 276 G N 0.000 108.822 108.800 0.037 0.000 5.446 276 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 276 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 276 G CA 0.000 45.142 45.100 0.071 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925