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 3jqp_1_B DATA FIRST_RESID 3 DATA SEQUENCE ENNFINLYTV KNPLKCKIVD KINLVRPNSP NEVYHLEINH NGLFKYLEGH DATA SEQUENCE TCGIIPYYNX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XIKKQRCARL DATA SEQUENCE YSISSSNNME NLSVAIKIHK YEXXXXXXNI TNYGYCSGFI KNLKINDDIY DATA SEQUENCE LTGAHGYFNL PNDAIQKNTN FIFIATGTGI SPYISFLKKL FAYDKNNLYN DATA SEQUENCE RNSNYTGYIT IYYGVYNEDS ILYLNELEYF QKMYPNNINI HYVFSYKXXX DATA SEQUENCE XXTSFYVQDE IYKRKTEFLN LFNNYKCELY ICGLKSIRYK VMDILKXXXX DATA SEQUENCE XDEKKKKRVH VEVY 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.384 176.600 -0.360 0.000 1.382 3 E CA 0.000 56.082 56.400 -0.531 0.000 0.976 3 E CB 0.000 29.533 29.700 -0.278 0.000 0.812 4 N N 2.158 120.615 118.700 -0.404 0.000 2.273 4 N HA 0.010 4.752 4.740 0.003 0.000 0.231 4 N C 0.077 175.171 175.510 -0.693 0.000 1.134 4 N CA -0.381 52.212 53.050 -0.762 0.000 0.856 4 N CB -0.084 38.185 38.487 -0.363 0.000 1.068 4 N HN 0.400 nan 8.380 nan 0.000 0.510 5 N N 0.763 119.190 118.700 -0.454 0.000 2.944 5 N HA -0.111 4.630 4.740 0.003 0.000 0.288 5 N C -0.403 174.974 175.510 -0.222 0.000 1.334 5 N CA -0.061 52.841 53.050 -0.246 0.000 1.063 5 N CB -0.297 38.100 38.487 -0.149 0.000 1.386 5 N HN 0.155 nan 8.380 nan 0.000 0.552 6 F N 0.950 120.839 119.950 -0.101 0.000 2.451 6 F HA 0.168 4.697 4.527 0.002 0.000 0.299 6 F C 1.390 177.024 175.800 -0.275 0.000 1.101 6 F CA -0.583 57.305 58.000 -0.186 0.000 1.436 6 F CB -0.222 38.675 39.000 -0.172 0.000 1.074 6 F HN 0.160 nan 8.300 nan 0.000 0.553 7 I N 1.905 122.411 120.570 -0.107 0.000 2.752 7 I HA -0.156 4.016 4.170 0.003 0.000 0.286 7 I C 0.338 176.328 176.117 -0.211 0.000 1.180 7 I CA 0.407 61.559 61.300 -0.247 0.000 1.404 7 I CB -0.439 37.433 38.000 -0.212 0.000 1.389 7 I HN 0.256 nan 8.210 nan 0.000 0.549 8 N N 3.862 122.374 118.700 -0.314 0.000 2.862 8 N HA -0.168 4.574 4.740 0.003 0.000 0.248 8 N C 0.398 175.807 175.510 -0.169 0.000 1.116 8 N CA 0.346 53.272 53.050 -0.207 0.000 0.727 8 N CB -1.086 37.343 38.487 -0.097 0.000 1.083 8 N HN 0.490 nan 8.380 nan 0.000 0.555 9 L N -1.057 120.028 121.223 -0.230 0.000 2.141 9 L HA 0.024 4.365 4.340 0.003 0.000 0.209 9 L C 0.301 176.832 176.870 -0.565 0.000 1.094 9 L CA 1.713 56.321 54.840 -0.387 0.000 0.763 9 L CB -0.192 41.589 42.059 -0.462 0.000 0.908 9 L HN 0.300 nan 8.230 nan 0.000 0.437 10 Y N -1.181 119.090 120.300 -0.047 0.000 2.326 10 Y HA 0.444 4.995 4.550 0.002 0.000 0.331 10 Y C 0.700 176.631 175.900 0.051 0.000 0.962 10 Y CA -1.094 57.021 58.100 0.025 0.000 1.167 10 Y CB 1.109 39.623 38.460 0.090 0.000 1.148 10 Y HN -0.115 nan 8.280 nan 0.000 0.463 11 T N -2.468 112.181 114.554 0.158 0.000 2.892 11 T HA 0.328 4.680 4.350 0.003 0.000 0.280 11 T C 0.979 175.752 174.700 0.121 0.000 1.004 11 T CA -0.646 61.538 62.100 0.140 0.000 0.950 11 T CB 0.819 69.740 68.868 0.089 0.000 1.309 11 T HN 0.260 nan 8.240 nan 0.000 0.592 12 V N 1.100 121.070 119.914 0.095 0.000 2.759 12 V HA -0.051 4.070 4.120 0.003 0.000 0.256 12 V C 2.642 178.783 176.094 0.078 0.000 1.080 12 V CA 1.430 63.770 62.300 0.066 0.000 1.101 12 V CB -0.987 30.875 31.823 0.064 0.000 0.698 12 V HN 0.810 nan 8.190 nan 0.000 0.477 13 K N 1.647 122.095 120.400 0.080 0.000 2.148 13 K HA -0.062 4.260 4.320 0.003 0.000 0.204 13 K C 0.668 177.324 176.600 0.094 0.000 1.050 13 K CA 1.235 57.571 56.287 0.081 0.000 0.942 13 K CB -0.095 32.442 32.500 0.062 0.000 0.724 13 K HN 0.666 nan 8.250 nan 0.000 0.446 14 N N 0.224 118.984 118.700 0.099 0.000 2.725 14 N HA 0.171 4.913 4.740 0.003 0.000 0.248 14 N C -3.140 172.473 175.510 0.172 0.000 1.402 14 N CA -1.679 51.449 53.050 0.130 0.000 0.766 14 N CB 1.005 39.569 38.487 0.128 0.000 1.223 14 N HN -0.185 nan 8.380 nan 0.000 0.515 15 P HA 0.126 nan 4.420 nan 0.000 0.272 15 P C -0.382 176.934 177.300 0.027 0.000 1.240 15 P CA -0.607 62.485 63.100 -0.013 0.000 0.791 15 P CB 1.253 32.754 31.700 -0.332 0.000 0.978 16 L N 1.119 122.273 121.223 -0.115 0.000 2.276 16 L HA 0.376 4.717 4.340 0.003 0.000 0.286 16 L C 0.376 177.102 176.870 -0.241 0.000 1.024 16 L CA -0.745 53.937 54.840 -0.264 0.000 0.826 16 L CB 0.420 42.031 42.059 -0.747 0.000 1.211 16 L HN 0.232 nan 8.230 nan 0.000 0.422 17 K N 4.601 124.879 120.400 -0.205 0.000 2.466 17 K HA 0.177 4.498 4.320 0.003 0.000 0.278 17 K C -1.206 175.188 176.600 -0.345 0.000 1.048 17 K CA 0.209 56.227 56.287 -0.448 0.000 1.088 17 K CB -0.030 32.325 32.500 -0.240 0.000 0.884 17 K HN 0.782 nan 8.250 nan 0.000 0.478 18 C N 3.864 122.918 119.300 -0.410 0.000 2.889 18 C HA 0.538 5.000 4.460 0.003 0.000 0.307 18 C C -0.964 173.883 174.990 -0.238 0.000 1.251 18 C CA -1.131 57.734 59.018 -0.254 0.000 1.593 18 C CB 1.925 29.530 27.740 -0.225 0.000 2.104 18 C HN 0.724 nan 8.230 nan 0.000 0.476 19 K N 1.612 121.914 120.400 -0.164 0.000 2.259 19 K HA 0.548 4.869 4.320 0.003 0.000 0.252 19 K C -0.661 175.864 176.600 -0.125 0.000 0.936 19 K CA -0.456 55.748 56.287 -0.139 0.000 0.810 19 K CB 1.647 34.082 32.500 -0.109 0.000 1.143 19 K HN 0.474 nan 8.250 nan 0.000 0.427 20 I N 2.575 123.068 120.570 -0.128 0.000 2.588 20 I HA -0.030 4.142 4.170 0.003 0.000 0.283 20 I C 1.393 177.450 176.117 -0.100 0.000 1.119 20 I CA 0.194 61.417 61.300 -0.127 0.000 1.419 20 I CB 0.724 38.631 38.000 -0.155 0.000 1.394 20 I HN 0.361 nan 8.210 nan 0.000 0.562 21 V N 4.021 123.886 119.914 -0.081 0.000 3.455 21 V HA 0.194 4.316 4.120 0.003 0.000 0.250 21 V C 0.138 176.206 176.094 -0.043 0.000 1.230 21 V CA 0.820 63.086 62.300 -0.056 0.000 1.105 21 V CB 0.399 32.198 31.823 -0.040 0.000 0.850 21 V HN 0.800 nan 8.190 nan 0.000 0.461 22 D N -0.475 119.903 120.400 -0.037 0.000 2.654 22 D HA 0.325 4.966 4.640 0.003 0.000 0.231 22 D C -1.329 174.960 176.300 -0.020 0.000 1.239 22 D CA -0.419 53.571 54.000 -0.018 0.000 0.790 22 D CB 2.243 43.060 40.800 0.029 0.000 1.480 22 D HN 0.041 nan 8.370 nan 0.000 0.442 23 K N 3.198 123.575 120.400 -0.038 0.000 2.690 23 K HA 0.475 4.797 4.320 0.003 0.000 0.243 23 K C -1.493 175.096 176.600 -0.018 0.000 0.982 23 K CA -0.447 55.795 56.287 -0.075 0.000 0.955 23 K CB 0.448 32.807 32.500 -0.234 0.000 1.185 23 K HN 0.389 nan 8.250 nan 0.000 0.467 24 I N 2.765 123.404 120.570 0.115 0.000 2.433 24 I HA 0.192 4.364 4.170 0.003 0.000 0.292 24 I C -0.105 176.127 176.117 0.192 0.000 1.001 24 I CA -1.122 60.246 61.300 0.113 0.000 1.119 24 I CB 1.724 39.736 38.000 0.020 0.000 1.289 24 I HN 0.546 nan 8.210 nan 0.000 0.438 25 N N 6.192 124.995 118.700 0.172 0.000 2.434 25 N HA 0.052 4.793 4.740 0.003 0.000 0.268 25 N C 0.601 176.079 175.510 -0.054 0.000 1.256 25 N CA 0.480 53.560 53.050 0.050 0.000 0.914 25 N CB 0.825 39.323 38.487 0.017 0.000 1.088 25 N HN 0.630 nan 8.380 nan 0.000 0.478 26 L N 2.699 123.853 121.223 -0.115 0.000 2.478 26 L HA 0.021 4.363 4.340 0.003 0.000 0.223 26 L C 0.461 177.253 176.870 -0.129 0.000 1.140 26 L CA 0.300 55.045 54.840 -0.158 0.000 0.842 26 L CB -0.025 41.897 42.059 -0.229 0.000 0.953 26 L HN 0.420 nan 8.230 nan 0.000 0.452 27 V N -3.116 116.720 119.914 -0.130 0.000 2.769 27 V HA 0.522 4.644 4.120 0.003 0.000 0.312 27 V C -0.133 175.897 176.094 -0.106 0.000 1.061 27 V CA -1.215 61.016 62.300 -0.115 0.000 0.931 27 V CB 1.929 33.670 31.823 -0.136 0.000 1.010 27 V HN 0.051 nan 8.190 nan 0.000 0.433 28 R N 2.919 123.362 120.500 -0.096 0.000 2.531 28 R HA 0.496 4.838 4.340 0.003 0.000 0.260 28 R C -1.938 174.300 176.300 -0.103 0.000 1.144 28 R CA -1.574 54.474 56.100 -0.087 0.000 1.171 28 R CB -0.201 30.053 30.300 -0.076 0.000 1.199 28 R HN 0.470 nan 8.270 nan 0.000 0.594 29 P HA -0.052 nan 4.420 nan 0.000 0.228 29 P C -0.249 176.985 177.300 -0.110 0.000 1.151 29 P CA 1.223 64.269 63.100 -0.090 0.000 0.770 29 P CB 0.132 31.792 31.700 -0.067 0.000 0.786 30 N N -0.852 117.772 118.700 -0.127 0.000 2.251 30 N HA 0.075 4.817 4.740 0.003 0.000 0.217 30 N C -0.428 174.946 175.510 -0.225 0.000 1.124 30 N CA -0.031 52.926 53.050 -0.154 0.000 0.843 30 N CB 0.275 38.678 38.487 -0.141 0.000 1.024 30 N HN 0.128 nan 8.380 nan 0.000 0.501 31 S N -0.352 115.211 115.700 -0.230 0.000 2.519 31 S HA 0.410 4.881 4.470 0.003 0.000 0.309 31 S C -1.981 172.439 174.600 -0.300 0.000 1.100 31 S CA -1.297 56.722 58.200 -0.302 0.000 1.059 31 S CB 2.384 65.450 63.200 -0.224 0.000 1.008 31 S HN -0.100 nan 8.310 nan 0.000 0.478 32 P HA -0.056 nan 4.420 nan 0.000 0.217 32 P C -0.144 177.023 177.300 -0.222 0.000 1.150 32 P CA 0.891 63.802 63.100 -0.316 0.000 0.832 32 P CB -0.285 31.165 31.700 -0.418 0.000 0.787 33 N N 0.469 119.035 118.700 -0.223 0.000 2.444 33 N HA 0.194 4.935 4.740 0.003 0.000 0.255 33 N C 0.159 175.552 175.510 -0.194 0.000 1.255 33 N CA -0.269 52.672 53.050 -0.183 0.000 0.933 33 N CB 0.608 39.001 38.487 -0.157 0.000 1.143 33 N HN 0.072 nan 8.380 nan 0.000 0.453 34 E N 0.984 121.059 120.200 -0.209 0.000 2.199 34 E HA 0.473 4.825 4.350 0.003 0.000 0.265 34 E C -1.830 174.560 176.600 -0.350 0.000 0.882 34 E CA -0.786 55.439 56.400 -0.290 0.000 0.759 34 E CB 1.485 31.024 29.700 -0.267 0.000 1.148 34 E HN 0.294 nan 8.360 nan 0.000 0.412 35 V N 5.493 125.148 119.914 -0.432 0.000 2.733 35 V HA 0.478 4.600 4.120 0.003 0.000 0.306 35 V C -2.089 173.755 176.094 -0.417 0.000 1.084 35 V CA -0.470 61.620 62.300 -0.349 0.000 0.905 35 V CB 1.343 33.069 31.823 -0.162 0.000 1.010 35 V HN 0.734 nan 8.190 nan 0.000 0.424 36 Y N 5.319 125.573 120.300 -0.077 0.000 2.328 36 Y HA 0.498 5.049 4.550 0.003 0.000 0.337 36 Y C 0.301 176.165 175.900 -0.060 0.000 0.966 36 Y CA -0.448 57.607 58.100 -0.075 0.000 1.136 36 Y CB 1.357 39.754 38.460 -0.105 0.000 1.170 36 Y HN 0.910 nan 8.280 nan 0.000 0.470 37 H N 3.945 123.030 119.070 0.024 0.000 2.722 37 H HA 0.401 4.958 4.556 0.003 0.000 0.328 37 H C -1.207 174.120 175.328 -0.002 0.000 1.067 37 H CA -0.231 55.814 56.048 -0.005 0.000 1.447 37 H CB 0.578 30.324 29.762 -0.027 0.000 1.469 37 H HN 0.601 nan 8.280 nan 0.000 0.544 38 L N 4.947 125.901 121.223 -0.448 0.000 2.307 38 L HA 0.296 4.638 4.340 0.003 0.000 0.284 38 L C 0.107 176.691 176.870 -0.476 0.000 1.023 38 L CA -0.616 54.020 54.840 -0.339 0.000 0.810 38 L CB 1.669 43.565 42.059 -0.272 0.000 1.231 38 L HN 0.724 nan 8.230 nan 0.000 0.423 39 E N 4.238 124.347 120.200 -0.152 0.000 2.081 39 E HA 0.422 4.774 4.350 0.003 0.000 0.281 39 E C -1.060 175.489 176.600 -0.083 0.000 0.986 39 E CA -0.410 55.963 56.400 -0.046 0.000 0.796 39 E CB 1.099 30.862 29.700 0.104 0.000 1.085 39 E HN 0.445 nan 8.360 nan 0.000 0.398 40 I N 3.913 124.424 120.570 -0.097 0.000 2.362 40 I HA 0.175 4.346 4.170 0.003 0.000 0.289 40 I C 0.009 176.108 176.117 -0.029 0.000 0.994 40 I CA -0.872 60.370 61.300 -0.098 0.000 1.158 40 I CB 1.396 39.297 38.000 -0.165 0.000 1.315 40 I HN 0.322 nan 8.210 nan 0.000 0.451 41 N N 5.393 124.058 118.700 -0.059 0.000 2.406 41 N HA 0.092 4.834 4.740 0.003 0.000 0.251 41 N C 0.247 175.719 175.510 -0.062 0.000 1.069 41 N CA -0.152 52.852 53.050 -0.076 0.000 0.947 41 N CB 0.396 38.828 38.487 -0.090 0.000 1.111 41 N HN 0.609 nan 8.380 nan 0.000 0.497 42 H N 1.512 120.536 119.070 -0.078 0.000 2.755 42 H HA 0.416 4.973 4.556 0.002 0.000 0.273 42 H C -0.035 175.274 175.328 -0.032 0.000 1.055 42 H CA -0.459 55.545 56.048 -0.074 0.000 1.191 42 H CB 0.138 29.876 29.762 -0.040 0.000 1.536 42 H HN 0.384 nan 8.280 nan 0.000 0.529 43 N N 0.347 118.867 118.700 -0.300 0.000 2.782 43 N HA -0.159 4.583 4.740 0.003 0.000 0.251 43 N C 1.377 176.780 175.510 -0.178 0.000 1.101 43 N CA 1.343 54.281 53.050 -0.188 0.000 0.764 43 N CB -1.468 36.977 38.487 -0.071 0.000 1.122 43 N HN 0.937 nan 8.380 nan 0.000 0.561 44 G N -1.235 107.327 108.800 -0.395 0.000 2.220 44 G HA2 -0.372 3.590 3.960 0.003 0.000 0.269 44 G HA3 -0.372 3.590 3.960 0.003 0.000 0.269 44 G C 0.941 175.942 174.900 0.169 0.000 0.977 44 G CA 0.652 45.690 45.100 -0.104 0.000 0.634 44 G HN 0.360 nan 8.290 nan 0.000 0.539 45 L N -0.658 120.706 121.223 0.235 0.000 2.072 45 L HA 0.276 4.618 4.340 0.003 0.000 0.205 45 L C 1.670 178.732 176.870 0.319 0.000 1.079 45 L CA 1.045 56.035 54.840 0.250 0.000 0.752 45 L CB -1.046 41.130 42.059 0.196 0.000 0.906 45 L HN 0.381 nan 8.230 nan 0.000 0.436 46 F N 2.939 123.049 119.950 0.268 0.000 2.494 46 F HA 0.069 4.597 4.527 0.002 0.000 0.369 46 F C 0.768 176.491 175.800 -0.128 0.000 1.098 46 F CA -0.242 57.715 58.000 -0.071 0.000 1.154 46 F CB 0.016 38.746 39.000 -0.450 0.000 1.103 46 F HN -0.123 nan 8.300 nan 0.000 0.549 47 K N 7.833 127.845 120.400 -0.647 0.000 2.156 47 K HA 0.335 4.656 4.320 0.003 0.000 0.271 47 K C -1.096 174.872 176.600 -1.053 0.000 0.995 47 K CA -0.493 55.265 56.287 -0.883 0.000 0.890 47 K CB 1.906 33.797 32.500 -1.015 0.000 1.073 47 K HN 0.787 nan 8.250 nan 0.000 0.454 48 Y N -0.837 118.950 120.300 -0.854 0.000 2.788 48 Y HA 0.662 5.213 4.550 0.002 0.000 0.335 48 Y C -1.989 173.905 175.900 -0.011 0.000 1.287 48 Y CA -1.441 56.483 58.100 -0.294 0.000 1.068 48 Y CB 1.377 39.854 38.460 0.029 0.000 1.340 48 Y HN 0.411 nan 8.280 nan 0.000 0.449 49 L N 1.981 123.535 121.223 0.552 0.000 2.464 49 L HA 0.480 4.822 4.340 0.003 0.000 0.266 49 L C -1.237 175.745 176.870 0.187 0.000 0.965 49 L CA -0.866 54.096 54.840 0.203 0.000 0.833 49 L CB 2.040 44.168 42.059 0.115 0.000 1.296 49 L HN 0.825 nan 8.230 nan 0.000 0.405 50 E N 2.851 123.151 120.200 0.167 0.000 3.056 50 E HA 0.177 4.529 4.350 0.003 0.000 0.264 50 E C 0.925 177.601 176.600 0.127 0.000 0.899 50 E CA 2.008 58.503 56.400 0.159 0.000 0.966 50 E CB 0.110 29.903 29.700 0.156 0.000 0.913 50 E HN 0.838 nan 8.360 nan 0.000 0.522 51 G N 2.459 111.263 108.800 0.007 0.000 2.179 51 G HA2 -0.278 3.683 3.960 0.003 0.000 0.220 51 G HA3 -0.278 3.683 3.960 0.003 0.000 0.220 51 G C -0.120 174.853 174.900 0.122 0.000 0.990 51 G CA -0.029 45.074 45.100 0.006 0.000 0.646 51 G HN 0.691 nan 8.290 nan 0.000 0.517 52 H N 0.541 119.675 119.070 0.107 0.000 2.481 52 H HA 0.575 5.133 4.556 0.003 0.000 0.339 52 H C 0.406 175.750 175.328 0.026 0.000 1.131 52 H CA 0.398 56.509 56.048 0.104 0.000 1.301 52 H CB 1.506 31.371 29.762 0.172 0.000 1.476 52 H HN 0.181 nan 8.280 nan 0.000 0.529 53 T N 2.137 116.806 114.554 0.192 0.000 2.902 53 T HA 0.425 4.777 4.350 0.003 0.000 0.283 53 T C -0.143 174.631 174.700 0.123 0.000 1.009 53 T CA -0.746 61.392 62.100 0.062 0.000 1.051 53 T CB 0.066 68.923 68.868 -0.018 0.000 0.999 53 T HN 0.720 nan 8.240 nan 0.000 0.474 54 C N 2.256 121.583 119.300 0.045 0.000 2.614 54 C HA 0.994 5.455 4.460 0.003 0.000 0.320 54 C C 0.699 175.700 174.990 0.018 0.000 1.200 54 C CA -0.720 58.351 59.018 0.090 0.000 1.700 54 C CB 0.462 28.072 27.740 -0.215 0.000 2.275 54 C HN 1.097 nan 8.230 nan 0.000 0.492 55 G N 1.485 110.312 108.800 0.045 0.000 2.356 55 G HA2 0.663 4.625 3.960 0.003 0.000 0.322 55 G HA3 0.663 4.625 3.960 0.003 0.000 0.322 55 G C -1.000 173.893 174.900 -0.011 0.000 1.125 55 G CA -0.643 44.437 45.100 -0.033 0.000 0.885 55 G HN 0.894 nan 8.290 nan 0.000 0.467 56 I N 2.102 122.689 120.570 0.029 0.000 2.389 56 I HA 0.276 4.448 4.170 0.003 0.000 0.288 56 I C -0.379 175.679 176.117 -0.098 0.000 0.999 56 I CA -0.600 60.681 61.300 -0.032 0.000 1.129 56 I CB 2.057 40.048 38.000 -0.014 0.000 1.288 56 I HN 0.256 nan 8.210 nan 0.000 0.444 57 I N 8.685 129.168 120.570 -0.144 0.000 2.281 57 I HA 0.238 4.409 4.170 0.003 0.000 0.293 57 I C -2.151 173.724 176.117 -0.404 0.000 1.085 57 I CA -1.712 59.492 61.300 -0.160 0.000 1.257 57 I CB 0.255 38.214 38.000 -0.068 0.000 1.430 57 I HN 0.201 nan 8.210 nan 0.000 0.489 58 P HA -0.065 nan 4.420 nan 0.000 0.262 58 P C -0.880 176.054 177.300 -0.611 0.000 1.182 58 P CA 0.304 62.663 63.100 -1.236 0.000 0.761 58 P CB 0.026 31.079 31.700 -1.078 0.000 0.795 59 Y N 0.103 119.981 120.300 -0.703 0.000 3.057 59 Y HA -0.235 4.316 4.550 0.002 0.000 0.192 59 Y C 0.523 176.387 175.900 -0.060 0.000 1.448 59 Y CA 0.356 58.405 58.100 -0.086 0.000 1.065 59 Y CB -2.955 35.509 38.460 0.007 0.000 1.369 59 Y HN 0.458 nan 8.280 nan 0.000 0.460 60 Y N 0.546 120.751 120.300 -0.157 0.000 2.496 60 Y HA 0.362 4.914 4.550 0.002 0.000 0.313 60 Y C 0.469 176.106 175.900 -0.439 0.000 1.184 60 Y CA 0.051 57.902 58.100 -0.415 0.000 1.275 60 Y CB 0.088 38.063 38.460 -0.808 0.000 1.103 60 Y HN 0.493 nan 8.280 nan 0.000 0.513 95 K N 1.449 121.818 120.400 -0.052 0.000 2.607 95 K HA 0.519 4.841 4.320 0.003 0.000 0.287 95 K C -1.861 174.712 176.600 -0.045 0.000 0.996 95 K CA -0.792 55.467 56.287 -0.048 0.000 0.876 95 K CB 2.238 34.708 32.500 -0.050 0.000 1.496 95 K HN 0.271 nan 8.250 nan 0.000 0.415 96 K N 1.352 121.730 120.400 -0.037 0.000 2.323 96 K HA 0.313 4.635 4.320 0.003 0.000 0.259 96 K C -0.121 176.473 176.600 -0.011 0.000 0.947 96 K CA -0.411 55.866 56.287 -0.017 0.000 0.819 96 K CB 1.954 34.435 32.500 -0.031 0.000 1.109 96 K HN 0.697 nan 8.250 nan 0.000 0.429 97 Q N 1.448 121.260 119.800 0.020 0.000 2.408 97 Q HA -0.146 4.195 4.340 0.003 0.000 0.195 97 Q C -0.587 175.523 176.000 0.183 0.000 0.615 97 Q CA 0.603 56.491 55.803 0.141 0.000 1.337 97 Q CB -0.438 28.344 28.738 0.074 0.000 1.126 97 Q HN 0.620 nan 8.270 nan 0.000 0.960 98 R N 0.251 120.826 120.500 0.126 0.000 2.767 98 R HA 0.365 4.707 4.340 0.003 0.000 0.377 98 R C -1.050 175.320 176.300 0.117 0.000 1.151 98 R CA 0.376 56.553 56.100 0.128 0.000 1.046 98 R CB 0.548 30.905 30.300 0.095 0.000 1.404 98 R HN 0.250 nan 8.270 nan 0.000 0.580 99 C N 0.812 120.217 119.300 0.176 0.000 2.298 99 C HA 0.804 5.266 4.460 0.003 0.000 0.323 99 C C 0.646 175.748 174.990 0.187 0.000 1.284 99 C CA -1.279 57.832 59.018 0.156 0.000 1.577 99 C CB 0.701 28.504 27.740 0.104 0.000 2.249 99 C HN 0.474 nan 8.230 nan 0.000 0.497 100 A N 3.344 126.209 122.820 0.076 0.000 2.294 100 A HA 0.950 5.271 4.320 0.003 0.000 0.330 100 A C -0.328 177.246 177.584 -0.018 0.000 1.133 100 A CA -0.528 51.519 52.037 0.017 0.000 0.836 100 A CB 0.776 19.759 19.000 -0.028 0.000 1.190 100 A HN 0.836 nan 8.150 nan 0.000 0.492 101 R N -0.387 120.088 120.500 -0.043 0.000 2.803 101 R HA 0.698 5.040 4.340 0.003 0.000 0.276 101 R C -1.094 174.965 176.300 -0.403 0.000 0.978 101 R CA -0.470 55.507 56.100 -0.205 0.000 0.939 101 R CB 1.389 31.611 30.300 -0.130 0.000 1.179 101 R HN 0.657 nan 8.270 nan 0.000 0.472 102 L N 2.419 123.254 121.223 -0.647 0.000 2.343 102 L HA 0.557 4.899 4.340 0.003 0.000 0.275 102 L C -0.919 175.334 176.870 -1.028 0.000 1.056 102 L CA -0.618 53.863 54.840 -0.598 0.000 0.804 102 L CB 0.826 42.631 42.059 -0.424 0.000 1.203 102 L HN 0.529 nan 8.230 nan 0.000 0.440 103 Y N -0.258 119.916 120.300 -0.209 0.000 2.396 103 Y HA 0.246 4.797 4.550 0.002 0.000 0.332 103 Y C 0.053 175.829 175.900 -0.207 0.000 1.034 103 Y CA -0.850 57.115 58.100 -0.224 0.000 1.057 103 Y CB 2.021 40.376 38.460 -0.174 0.000 1.220 103 Y HN 0.451 nan 8.280 nan 0.000 0.440 104 S N 3.761 119.397 115.700 -0.107 0.000 2.549 104 S HA 0.252 4.724 4.470 0.003 0.000 0.286 104 S C 0.153 174.684 174.600 -0.115 0.000 1.314 104 S CA -0.339 57.793 58.200 -0.113 0.000 1.062 104 S CB 0.081 63.198 63.200 -0.138 0.000 0.865 104 S HN 0.428 nan 8.310 nan 0.000 0.498 105 I N 2.678 123.150 120.570 -0.164 0.000 2.575 105 I HA 0.069 4.241 4.170 0.003 0.000 0.285 105 I C 0.998 176.985 176.117 -0.217 0.000 1.085 105 I CA 0.065 61.212 61.300 -0.254 0.000 1.403 105 I CB 1.007 38.729 38.000 -0.463 0.000 1.409 105 I HN 0.763 nan 8.210 nan 0.000 0.557 106 S N 2.136 117.721 115.700 -0.193 0.000 2.843 106 S HA 0.290 4.762 4.470 0.003 0.000 0.249 106 S C -0.004 174.506 174.600 -0.150 0.000 1.047 106 S CA -0.586 57.493 58.200 -0.202 0.000 1.042 106 S CB -0.096 62.980 63.200 -0.207 0.000 0.936 106 S HN 0.638 nan 8.310 nan 0.000 0.531 107 S N 0.633 116.279 115.700 -0.089 0.000 2.638 107 S HA 0.789 5.261 4.470 0.003 0.000 0.302 107 S C -0.287 174.364 174.600 0.084 0.000 1.096 107 S CA -0.647 57.557 58.200 0.006 0.000 0.953 107 S CB 1.540 64.766 63.200 0.043 0.000 1.107 107 S HN 0.339 nan 8.310 nan 0.000 0.503 108 S N -0.060 115.669 115.700 0.048 0.000 2.610 108 S HA 0.279 4.750 4.470 0.003 0.000 0.273 108 S C 1.010 175.621 174.600 0.017 0.000 1.274 108 S CA -0.498 57.714 58.200 0.020 0.000 1.023 108 S CB 0.069 63.208 63.200 -0.102 0.000 0.962 108 S HN 0.785 nan 8.310 nan 0.000 0.523 109 N N 2.519 121.167 118.700 -0.087 0.000 2.182 109 N HA -0.224 4.517 4.740 0.003 0.000 0.192 109 N C 1.423 176.810 175.510 -0.206 0.000 1.007 109 N CA 1.894 54.759 53.050 -0.309 0.000 0.873 109 N CB -0.407 37.904 38.487 -0.293 0.000 0.998 109 N HN 0.849 nan 8.380 nan 0.000 0.436 110 N N -0.311 118.255 118.700 -0.223 0.000 2.449 110 N HA -0.032 4.709 4.740 0.003 0.000 0.191 110 N C -0.453 174.853 175.510 -0.341 0.000 1.161 110 N CA 0.020 52.903 53.050 -0.278 0.000 0.863 110 N CB 0.143 38.416 38.487 -0.357 0.000 0.980 110 N HN 0.199 nan 8.380 nan 0.000 0.458 111 M N 1.117 120.576 119.600 -0.235 0.000 2.149 111 M HA 0.113 4.595 4.480 0.003 0.000 0.342 111 M C 0.957 177.255 176.300 -0.003 0.000 1.068 111 M CA -0.528 54.690 55.300 -0.137 0.000 0.991 111 M CB 2.247 34.791 32.600 -0.093 0.000 1.596 111 M HN -0.056 nan 8.290 nan 0.000 0.439 112 E N 3.255 123.453 120.200 -0.003 0.000 2.110 112 E HA -0.230 4.122 4.350 0.003 0.000 0.225 112 E C -0.023 176.551 176.600 -0.044 0.000 1.063 112 E CA 2.030 58.416 56.400 -0.024 0.000 0.906 112 E CB 0.205 29.896 29.700 -0.015 0.000 0.795 112 E HN 0.625 nan 8.360 nan 0.000 0.479 113 N N -0.530 118.172 118.700 0.003 0.000 2.477 113 N HA 0.360 5.102 4.740 0.003 0.000 0.284 113 N C -0.784 174.809 175.510 0.140 0.000 1.182 113 N CA -0.410 52.663 53.050 0.039 0.000 0.949 113 N CB 1.207 39.698 38.487 0.006 0.000 1.204 113 N HN 0.202 nan 8.380 nan 0.000 0.526 114 L N -1.823 119.505 121.223 0.175 0.000 2.334 114 L HA 0.745 5.087 4.340 0.003 0.000 0.270 114 L C 0.203 177.028 176.870 -0.075 0.000 1.018 114 L CA -0.432 54.442 54.840 0.056 0.000 0.811 114 L CB 1.032 43.050 42.059 -0.068 0.000 1.271 114 L HN 0.215 nan 8.230 nan 0.000 0.443 115 S N 0.405 116.035 115.700 -0.116 0.000 2.690 115 S HA 0.910 5.381 4.470 0.003 0.000 0.291 115 S C -0.823 173.625 174.600 -0.253 0.000 1.138 115 S CA -0.585 57.494 58.200 -0.201 0.000 1.013 115 S CB 1.922 65.117 63.200 -0.008 0.000 1.053 115 S HN 0.718 nan 8.310 nan 0.000 0.539 116 V N 0.368 120.101 119.914 -0.302 0.000 3.108 116 V HA 0.670 4.792 4.120 0.003 0.000 0.287 116 V C -1.684 174.323 176.094 -0.144 0.000 1.436 116 V CA -0.502 61.684 62.300 -0.190 0.000 1.001 116 V CB 1.980 33.668 31.823 -0.225 0.000 1.141 116 V HN 1.071 nan 8.190 nan 0.000 0.443 117 A N 6.278 129.090 122.820 -0.012 0.000 2.330 117 A HA 0.953 5.275 4.320 0.003 0.000 0.313 117 A C -1.180 176.413 177.584 0.015 0.000 1.124 117 A CA -0.449 51.604 52.037 0.027 0.000 0.774 117 A CB 1.111 20.194 19.000 0.139 0.000 1.198 117 A HN 0.780 nan 8.150 nan 0.000 0.465 118 I N 1.943 122.495 120.570 -0.031 0.000 2.468 118 I HA 0.320 4.492 4.170 0.003 0.000 0.285 118 I C -0.042 176.078 176.117 0.005 0.000 1.039 118 I CA -0.543 60.737 61.300 -0.032 0.000 1.074 118 I CB 2.072 39.937 38.000 -0.225 0.000 1.228 118 I HN 0.700 nan 8.210 nan 0.000 0.436 119 K N 6.314 126.753 120.400 0.065 0.000 2.322 119 K HA 0.369 4.690 4.320 0.003 0.000 0.283 119 K C -0.444 176.161 176.600 0.008 0.000 1.042 119 K CA -0.510 55.762 56.287 -0.025 0.000 0.958 119 K CB 0.708 33.179 32.500 -0.049 0.000 0.984 119 K HN 0.417 nan 8.250 nan 0.000 0.473 120 I N 5.061 125.596 120.570 -0.059 0.000 2.441 120 I HA 0.089 4.260 4.170 0.003 0.000 0.287 120 I C 0.426 176.552 176.117 0.015 0.000 1.049 120 I CA -0.143 61.191 61.300 0.056 0.000 1.381 120 I CB 0.611 38.649 38.000 0.064 0.000 1.409 120 I HN 0.588 nan 8.210 nan 0.000 0.523 121 H N 6.552 125.736 119.070 0.189 0.000 2.476 121 H HA 0.451 5.009 4.556 0.003 0.000 0.328 121 H C -0.469 174.981 175.328 0.203 0.000 1.073 121 H CA -0.567 55.592 56.048 0.185 0.000 1.229 121 H CB 1.591 31.471 29.762 0.198 0.000 1.432 121 H HN 0.464 nan 8.280 nan 0.000 0.477 122 K N 3.349 123.870 120.400 0.201 0.000 2.422 122 K HA 0.351 4.673 4.320 0.003 0.000 0.251 122 K C -1.199 175.478 176.600 0.128 0.000 0.933 122 K CA -0.927 55.374 56.287 0.024 0.000 0.798 122 K CB 2.309 34.722 32.500 -0.144 0.000 1.238 122 K HN 0.390 nan 8.250 nan 0.000 0.428 123 Y N -0.867 119.405 120.300 -0.047 0.000 2.598 123 Y HA 0.721 5.273 4.550 0.002 0.000 0.340 123 Y C -0.127 175.725 175.900 -0.080 0.000 1.038 123 Y CA -1.237 56.841 58.100 -0.036 0.000 1.100 123 Y CB 1.079 39.535 38.460 -0.006 0.000 1.281 123 Y HN 0.847 nan 8.280 nan 0.000 0.488 132 I N -0.208 120.341 120.570 -0.035 0.000 4.160 132 I HA 0.177 4.349 4.170 0.003 0.000 0.325 132 I C 0.162 176.234 176.117 -0.074 0.000 1.455 132 I CA 0.338 61.635 61.300 -0.006 0.000 1.142 132 I CB 0.346 38.344 38.000 -0.003 0.000 1.262 132 I HN 0.583 nan 8.210 nan 0.000 0.483 133 T N -0.315 114.114 114.554 -0.209 0.000 2.891 133 T HA 0.226 4.578 4.350 0.003 0.000 0.294 133 T C 0.253 174.529 174.700 -0.707 0.000 1.065 133 T CA -0.173 61.728 62.100 -0.331 0.000 0.936 133 T CB 0.941 69.645 68.868 -0.273 0.000 1.415 133 T HN 0.217 nan 8.240 nan 0.000 0.572 134 N N -0.458 117.813 118.700 -0.714 0.000 2.453 134 N HA 0.285 5.027 4.740 0.003 0.000 0.253 134 N C -1.466 173.333 175.510 -1.185 0.000 1.252 134 N CA 0.179 52.667 53.050 -0.936 0.000 0.917 134 N CB 0.253 38.034 38.487 -1.177 0.000 1.117 134 N HN 0.450 nan 8.380 nan 0.000 0.442 135 Y N -0.670 119.416 120.300 -0.355 0.000 2.570 135 Y HA 0.471 5.023 4.550 0.003 0.000 0.345 135 Y C 0.923 176.945 175.900 0.204 0.000 1.014 135 Y CA -1.126 56.946 58.100 -0.047 0.000 1.063 135 Y CB 1.320 39.809 38.460 0.049 0.000 1.272 135 Y HN 0.475 nan 8.280 nan 0.000 0.477 136 G N -0.199 108.893 108.800 0.486 0.000 2.651 136 G HA2 -0.006 3.956 3.960 0.003 0.000 0.260 136 G HA3 -0.006 3.956 3.960 0.003 0.000 0.260 136 G C 0.121 175.274 174.900 0.422 0.000 1.216 136 G CA 0.003 45.366 45.100 0.438 0.000 0.913 136 G HN 0.743 nan 8.290 nan 0.000 0.535 137 Y N -0.179 120.262 120.300 0.234 0.000 2.036 137 Y HA -0.208 4.343 4.550 0.002 0.000 0.273 137 Y C 2.827 178.881 175.900 0.257 0.000 1.135 137 Y CA 1.767 60.005 58.100 0.229 0.000 1.106 137 Y CB -0.862 37.696 38.460 0.162 0.000 0.976 137 Y HN 0.425 nan 8.280 nan 0.000 0.483 138 C N -0.340 119.005 119.300 0.075 0.000 2.432 138 C HA -0.137 4.325 4.460 0.003 0.000 0.277 138 C C 2.990 178.035 174.990 0.093 0.000 1.249 138 C CA 1.705 60.704 59.018 -0.030 0.000 1.725 138 C CB -1.501 26.306 27.740 0.113 0.000 2.028 138 C HN 0.753 nan 8.230 nan 0.000 0.477 139 S N 0.368 116.175 115.700 0.179 0.000 2.390 139 S HA -0.218 4.253 4.470 0.003 0.000 0.234 139 S C 1.897 176.520 174.600 0.038 0.000 1.063 139 S CA 2.034 60.337 58.200 0.171 0.000 1.108 139 S CB -0.998 62.387 63.200 0.310 0.000 0.975 139 S HN 0.851 nan 8.310 nan 0.000 0.442 140 G N 0.031 108.867 108.800 0.060 0.000 2.422 140 G HA2 -0.154 3.808 3.960 0.003 0.000 0.218 140 G HA3 -0.154 3.808 3.960 0.003 0.000 0.218 140 G C 1.204 176.056 174.900 -0.079 0.000 1.140 140 G CA 0.666 45.704 45.100 -0.104 0.000 0.775 140 G HN 0.514 nan 8.290 nan 0.000 0.545 141 F N 1.326 121.147 119.950 -0.215 0.000 2.102 141 F HA 0.020 4.549 4.527 0.002 0.000 0.298 141 F C 2.276 177.863 175.800 -0.354 0.000 1.105 141 F CA 1.245 58.956 58.000 -0.481 0.000 1.239 141 F CB -0.170 38.340 39.000 -0.818 0.000 0.991 141 F HN 0.087 nan 8.300 nan 0.000 0.474 142 I N 0.197 120.560 120.570 -0.346 0.000 2.676 142 I HA -0.195 3.977 4.170 0.003 0.000 0.259 142 I C 2.278 178.173 176.117 -0.370 0.000 1.194 142 I CA 0.709 61.763 61.300 -0.411 0.000 1.473 142 I CB -0.434 37.453 38.000 -0.188 0.000 1.096 142 I HN 0.045 nan 8.210 nan 0.000 0.443 143 K N 0.872 121.095 120.400 -0.296 0.000 2.155 143 K HA -0.050 4.272 4.320 0.003 0.000 0.203 143 K C 1.290 177.694 176.600 -0.327 0.000 1.052 143 K CA 1.120 57.237 56.287 -0.282 0.000 0.948 143 K CB -0.133 32.115 32.500 -0.419 0.000 0.728 143 K HN 0.316 nan 8.250 nan 0.000 0.448 144 N N 0.356 118.850 118.700 -0.343 0.000 2.280 144 N HA 0.024 4.766 4.740 0.003 0.000 0.192 144 N C 0.407 175.708 175.510 -0.349 0.000 1.109 144 N CA -0.034 52.845 53.050 -0.284 0.000 0.855 144 N CB 0.397 38.770 38.487 -0.190 0.000 0.974 144 N HN 0.100 nan 8.380 nan 0.000 0.482 145 L N 1.519 122.448 121.223 -0.490 0.000 2.525 145 L HA -0.039 4.302 4.340 0.003 0.000 0.278 145 L C 0.422 177.073 176.870 -0.366 0.000 1.218 145 L CA 0.826 55.353 54.840 -0.522 0.000 0.878 145 L CB 0.377 42.065 42.059 -0.617 0.000 1.127 145 L HN -0.069 nan 8.230 nan 0.000 0.492 146 K N 3.350 123.577 120.400 -0.289 0.000 2.281 146 K HA 0.485 4.807 4.320 0.003 0.000 0.242 146 K C -0.845 175.646 176.600 -0.181 0.000 0.971 146 K CA -1.198 54.963 56.287 -0.211 0.000 0.834 146 K CB 1.993 34.399 32.500 -0.157 0.000 1.181 146 K HN 0.188 nan 8.250 nan 0.000 0.435 147 I N 2.017 122.499 120.570 -0.147 0.000 2.813 147 I HA -0.135 4.037 4.170 0.003 0.000 0.287 147 I C 1.165 177.221 176.117 -0.102 0.000 1.196 147 I CA 0.680 61.907 61.300 -0.120 0.000 1.421 147 I CB -0.383 37.559 38.000 -0.096 0.000 1.365 147 I HN 0.806 nan 8.210 nan 0.000 0.591 148 N N 1.491 120.134 118.700 -0.094 0.000 2.735 148 N HA -0.200 4.542 4.740 0.003 0.000 0.248 148 N C -0.807 174.653 175.510 -0.083 0.000 1.083 148 N CA 0.183 53.184 53.050 -0.081 0.000 0.703 148 N CB -0.640 37.809 38.487 -0.064 0.000 1.005 148 N HN 0.652 nan 8.380 nan 0.000 0.550 149 D N 0.644 120.982 120.400 -0.103 0.000 2.181 149 D HA 0.249 4.890 4.640 0.003 0.000 0.248 149 D C -0.578 175.668 176.300 -0.090 0.000 1.020 149 D CA -0.180 53.764 54.000 -0.093 0.000 0.891 149 D CB 1.075 41.794 40.800 -0.134 0.000 1.187 149 D HN 0.113 nan 8.370 nan 0.000 0.443 150 D N 1.129 121.499 120.400 -0.049 0.000 2.450 150 D HA 0.202 4.844 4.640 0.003 0.000 0.247 150 D C -0.224 176.055 176.300 -0.035 0.000 1.162 150 D CA 0.425 54.364 54.000 -0.103 0.000 0.879 150 D CB 0.391 41.199 40.800 0.013 0.000 1.163 150 D HN 0.231 nan 8.370 nan 0.000 0.472 151 I N 2.815 123.271 120.570 -0.190 0.000 2.533 151 I HA 0.247 4.419 4.170 0.003 0.000 0.290 151 I C -1.391 174.568 176.117 -0.263 0.000 1.056 151 I CA -0.992 60.296 61.300 -0.020 0.000 1.057 151 I CB 1.115 39.126 38.000 0.018 0.000 1.240 151 I HN 0.192 nan 8.210 nan 0.000 0.423 152 Y N 7.162 127.400 120.300 -0.104 0.000 2.385 152 Y HA 0.467 5.019 4.550 0.002 0.000 0.341 152 Y C -0.032 175.731 175.900 -0.229 0.000 0.965 152 Y CA -0.525 57.451 58.100 -0.206 0.000 1.180 152 Y CB 0.947 39.203 38.460 -0.339 0.000 1.139 152 Y HN 0.254 nan 8.280 nan 0.000 0.502 153 L N 2.705 123.837 121.223 -0.153 0.000 2.400 153 L HA 0.706 5.047 4.340 0.003 0.000 0.264 153 L C 0.272 177.120 176.870 -0.036 0.000 1.061 153 L CA -0.917 53.815 54.840 -0.181 0.000 0.799 153 L CB 1.750 43.546 42.059 -0.440 0.000 1.240 153 L HN 0.594 nan 8.230 nan 0.000 0.461 154 T N -2.228 112.390 114.554 0.105 0.000 2.886 154 T HA 0.526 4.878 4.350 0.003 0.000 0.292 154 T C 0.127 175.150 174.700 0.539 0.000 1.012 154 T CA -0.596 61.696 62.100 0.319 0.000 0.982 154 T CB 1.615 70.655 68.868 0.287 0.000 1.018 154 T HN 0.783 nan 8.240 nan 0.000 0.451 155 G N 1.518 110.581 108.800 0.437 0.000 2.707 155 G HA2 0.399 4.360 3.960 0.003 0.000 0.231 155 G HA3 0.399 4.360 3.960 0.003 0.000 0.231 155 G C 0.675 175.426 174.900 -0.248 0.000 1.246 155 G CA -0.287 44.886 45.100 0.123 0.000 0.852 155 G HN 1.487 nan 8.290 nan 0.000 0.584 156 A N 1.384 123.970 122.820 -0.390 0.000 2.624 156 A HA 0.296 4.617 4.320 0.003 0.000 0.231 156 A C 0.399 177.539 177.584 -0.739 0.000 1.034 156 A CA 0.653 52.410 52.037 -0.467 0.000 0.754 156 A CB -0.097 18.531 19.000 -0.620 0.000 0.953 156 A HN 0.822 nan 8.150 nan 0.000 0.509 157 H N 0.017 118.886 119.070 -0.335 0.000 2.806 157 H HA 0.582 5.139 4.556 0.003 0.000 0.367 157 H C 0.488 175.743 175.328 -0.121 0.000 1.136 157 H CA 0.415 56.343 56.048 -0.201 0.000 1.178 157 H CB 1.763 31.486 29.762 -0.066 0.000 1.718 157 H HN 1.730 nan 8.280 nan 0.000 0.540 158 G N 0.669 109.477 108.800 0.014 0.000 2.655 158 G HA2 -0.211 3.750 3.960 0.003 0.000 0.680 158 G HA3 -0.211 3.750 3.960 0.003 0.000 0.680 158 G C -1.328 173.534 174.900 -0.064 0.000 1.302 158 G CA -0.401 44.792 45.100 0.156 0.000 0.872 158 G HN 0.577 nan 8.290 nan 0.000 0.540 159 Y N -1.384 119.135 120.300 0.366 0.000 2.830 159 Y HA 0.360 4.912 4.550 0.003 0.000 0.255 159 Y C 1.291 177.391 175.900 0.334 0.000 1.130 159 Y CA -0.604 57.685 58.100 0.316 0.000 1.217 159 Y CB 0.268 38.883 38.460 0.258 0.000 1.296 159 Y HN 0.509 nan 8.280 nan 0.000 0.571 160 F N 1.916 122.052 119.950 0.311 0.000 2.772 160 F HA 0.095 4.624 4.527 0.002 0.000 0.301 160 F C 0.744 176.745 175.800 0.335 0.000 1.250 160 F CA -0.045 58.144 58.000 0.315 0.000 1.441 160 F CB -0.543 38.625 39.000 0.281 0.000 1.112 160 F HN 0.026 nan 8.300 nan 0.000 0.563 161 N N 1.061 119.861 118.700 0.168 0.000 2.371 161 N HA 0.054 4.796 4.740 0.003 0.000 0.243 161 N C 0.199 175.680 175.510 -0.048 0.000 1.287 161 N CA -0.222 52.877 53.050 0.081 0.000 0.911 161 N CB 0.743 39.209 38.487 -0.036 0.000 1.142 161 N HN 0.132 nan 8.380 nan 0.000 0.451 162 L N 1.088 122.200 121.223 -0.184 0.000 2.476 162 L HA 0.155 4.497 4.340 0.003 0.000 0.264 162 L C -1.721 175.116 176.870 -0.055 0.000 1.224 162 L CA -1.286 53.373 54.840 -0.301 0.000 0.821 162 L CB -0.300 41.496 42.059 -0.438 0.000 1.101 162 L HN 0.297 nan 8.230 nan 0.000 0.488 163 P HA 0.065 nan 4.420 nan 0.000 0.272 163 P C -0.057 177.259 177.300 0.027 0.000 1.223 163 P CA -0.365 62.771 63.100 0.060 0.000 0.784 163 P CB 0.366 32.118 31.700 0.087 0.000 0.923 164 N N 2.212 120.927 118.700 0.025 0.000 2.106 164 N HA -0.167 4.574 4.740 0.003 0.000 0.188 164 N C 0.664 176.183 175.510 0.014 0.000 1.029 164 N CA 1.285 54.343 53.050 0.013 0.000 0.848 164 N CB -0.584 37.910 38.487 0.012 0.000 1.007 164 N HN 0.473 nan 8.380 nan 0.000 0.423 165 D N 1.076 121.486 120.400 0.018 0.000 2.349 165 D HA 0.109 4.751 4.640 0.003 0.000 0.224 165 D C 1.665 177.983 176.300 0.030 0.000 1.029 165 D CA 0.281 54.290 54.000 0.015 0.000 0.879 165 D CB -0.141 40.662 40.800 0.005 0.000 0.906 165 D HN 0.318 nan 8.370 nan 0.000 0.528 166 A N 1.414 124.264 122.820 0.050 0.000 1.958 166 A HA -0.195 4.126 4.320 0.003 0.000 0.221 166 A C 2.305 179.974 177.584 0.140 0.000 1.178 166 A CA 1.660 53.760 52.037 0.105 0.000 0.642 166 A CB -0.802 18.297 19.000 0.165 0.000 0.816 166 A HN 0.398 nan 8.150 nan 0.000 0.453 167 I N -0.335 120.285 120.570 0.083 0.000 2.353 167 I HA -0.268 3.903 4.170 0.003 0.000 0.248 167 I C 2.651 178.815 176.117 0.077 0.000 1.119 167 I CA 1.607 62.959 61.300 0.087 0.000 1.417 167 I CB -0.584 37.434 38.000 0.030 0.000 1.078 167 I HN 0.610 nan 8.210 nan 0.000 0.421 168 Q N 0.807 120.632 119.800 0.042 0.000 2.250 168 Q HA 0.003 4.345 4.340 0.003 0.000 0.200 168 Q C 1.913 177.912 176.000 -0.001 0.000 0.941 168 Q CA 0.546 56.360 55.803 0.018 0.000 0.872 168 Q CB -0.146 28.597 28.738 0.009 0.000 0.965 168 Q HN 0.147 nan 8.270 nan 0.000 0.480 169 K N 0.778 121.178 120.400 0.001 0.000 2.432 169 K HA 0.019 4.341 4.320 0.003 0.000 0.196 169 K C -0.133 176.425 176.600 -0.070 0.000 1.038 169 K CA 0.339 56.607 56.287 -0.032 0.000 0.986 169 K CB -0.088 32.393 32.500 -0.032 0.000 0.782 169 K HN 0.339 nan 8.250 nan 0.000 0.485 170 N N 1.169 119.828 118.700 -0.069 0.000 2.735 170 N HA -0.138 4.603 4.740 0.003 0.000 0.248 170 N C -0.688 174.656 175.510 -0.277 0.000 1.083 170 N CA 1.299 54.186 53.050 -0.273 0.000 0.703 170 N CB -2.101 36.206 38.487 -0.300 0.000 1.005 170 N HN 0.349 nan 8.380 nan 0.000 0.550 171 T N -2.064 112.463 114.554 -0.044 0.000 2.932 171 T HA 0.286 4.637 4.350 0.003 0.000 0.312 171 T C 0.608 175.177 174.700 -0.218 0.000 1.071 171 T CA -0.489 61.517 62.100 -0.157 0.000 1.128 171 T CB 1.244 69.977 68.868 -0.226 0.000 0.984 171 T HN 0.107 nan 8.240 nan 0.000 0.549 172 N N 0.599 119.071 118.700 -0.381 0.000 2.482 172 N HA 0.646 5.388 4.740 0.003 0.000 0.279 172 N C -1.083 174.009 175.510 -0.696 0.000 1.182 172 N CA -0.668 52.210 53.050 -0.287 0.000 0.969 172 N CB 0.800 39.245 38.487 -0.069 0.000 1.201 172 N HN 0.629 nan 8.380 nan 0.000 0.523 173 F N -0.097 119.744 119.950 -0.183 0.000 2.588 173 F HA 0.538 5.067 4.527 0.003 0.000 0.310 173 F C -0.228 175.270 175.800 -0.504 0.000 1.082 173 F CA -0.766 56.961 58.000 -0.456 0.000 0.929 173 F CB 1.835 40.240 39.000 -0.992 0.000 1.254 173 F HN 0.117 nan 8.300 nan 0.000 0.455 174 I N 3.457 123.916 120.570 -0.185 0.000 2.495 174 I HA 0.287 4.458 4.170 0.003 0.000 0.277 174 I C -1.215 174.908 176.117 0.009 0.000 1.045 174 I CA -0.225 61.014 61.300 -0.101 0.000 1.135 174 I CB 0.838 38.885 38.000 0.079 0.000 1.241 174 I HN 0.409 nan 8.210 nan 0.000 0.469 175 F N 6.389 126.314 119.950 -0.041 0.000 2.404 175 F HA 0.544 5.073 4.527 0.003 0.000 0.345 175 F C 0.375 176.092 175.800 -0.138 0.000 1.110 175 F CA -0.793 56.972 58.000 -0.392 0.000 1.130 175 F CB 1.076 39.401 39.000 -1.124 0.000 1.129 175 F HN 0.169 nan 8.300 nan 0.000 0.500 176 I N 3.324 124.067 120.570 0.287 0.000 2.406 176 I HA 0.732 4.904 4.170 0.003 0.000 0.290 176 I C -0.458 176.020 176.117 0.602 0.000 0.999 176 I CA -0.691 60.883 61.300 0.457 0.000 1.124 176 I CB 1.749 40.018 38.000 0.448 0.000 1.289 176 I HN 0.650 nan 8.210 nan 0.000 0.441 177 A N 3.758 126.936 122.820 0.597 0.000 2.572 177 A HA 0.894 5.215 4.320 0.003 0.000 0.295 177 A C -0.491 177.412 177.584 0.531 0.000 1.072 177 A CA -0.582 51.835 52.037 0.634 0.000 0.691 177 A CB 2.012 21.465 19.000 0.755 0.000 1.291 177 A HN 0.703 nan 8.150 nan 0.000 0.404 178 T N -0.886 113.884 114.554 0.361 0.000 2.887 178 T HA 0.709 5.060 4.350 0.003 0.000 0.288 178 T C 0.992 175.855 174.700 0.272 0.000 1.021 178 T CA 0.320 62.563 62.100 0.237 0.000 1.000 178 T CB 1.181 70.092 68.868 0.072 0.000 1.034 178 T HN 2.555 nan 8.240 nan 0.000 0.467 179 G N 2.572 111.494 108.800 0.204 0.000 2.684 179 G HA2 -0.420 3.541 3.960 0.003 0.000 0.342 179 G HA3 -0.420 3.541 3.960 0.003 0.000 0.342 179 G C 1.256 176.363 174.900 0.346 0.000 1.316 179 G CA 1.910 47.142 45.100 0.221 0.000 0.994 179 G HN 1.957 nan 8.290 nan 0.000 0.541 180 T N -0.656 114.064 114.554 0.277 0.000 3.139 180 T HA 0.212 4.564 4.350 0.003 0.000 0.267 180 T C 2.201 177.086 174.700 0.308 0.000 1.164 180 T CA 1.511 63.791 62.100 0.301 0.000 1.075 180 T CB -0.433 68.628 68.868 0.323 0.000 0.904 180 T HN 1.515 nan 8.240 nan 0.000 0.540 181 G N 1.018 109.987 108.800 0.281 0.000 2.559 181 G HA2 -0.003 3.959 3.960 0.003 0.000 0.216 181 G HA3 -0.003 3.959 3.960 0.003 0.000 0.216 181 G C 1.207 176.114 174.900 0.012 0.000 1.126 181 G CA 0.196 45.394 45.100 0.163 0.000 0.778 181 G HN 0.544 nan 8.290 nan 0.000 0.543 182 I N 0.685 121.316 120.570 0.103 0.000 2.546 182 I HA -0.024 4.148 4.170 0.003 0.000 0.255 182 I C 2.697 178.698 176.117 -0.194 0.000 1.163 182 I CA 0.720 61.977 61.300 -0.072 0.000 1.457 182 I CB -0.154 37.660 38.000 -0.311 0.000 1.092 182 I HN 0.076 nan 8.210 nan 0.000 0.434 183 S N 1.875 117.524 115.700 -0.086 0.000 2.412 183 S HA -0.213 4.259 4.470 0.003 0.000 0.246 183 S C -0.380 173.985 174.600 -0.391 0.000 1.073 183 S CA 2.468 60.581 58.200 -0.145 0.000 1.186 183 S CB -1.798 61.372 63.200 -0.049 0.000 1.084 183 S HN 0.446 nan 8.310 nan 0.000 0.434 184 P HA -0.129 nan 4.420 nan 0.000 0.218 184 P C 0.804 177.337 177.300 -1.279 0.000 1.148 184 P CA 1.447 64.008 63.100 -0.897 0.000 0.822 184 P CB -0.298 30.910 31.700 -0.820 0.000 0.784 185 Y N -0.886 118.935 120.300 -0.798 0.000 2.457 185 Y HA -0.043 4.508 4.550 0.003 0.000 0.292 185 Y C 2.612 178.230 175.900 -0.470 0.000 1.125 185 Y CA -0.388 57.226 58.100 -0.810 0.000 1.254 185 Y CB -0.537 37.562 38.460 -0.600 0.000 1.012 185 Y HN -0.158 nan 8.280 nan 0.000 0.555 186 I N -0.419 119.992 120.570 -0.264 0.000 2.233 186 I HA -0.269 3.903 4.170 0.003 0.000 0.243 186 I C 2.647 178.666 176.117 -0.163 0.000 1.093 186 I CA 1.435 62.628 61.300 -0.178 0.000 1.380 186 I CB -1.352 36.427 38.000 -0.368 0.000 1.067 186 I HN 0.190 nan 8.210 nan 0.000 0.413 187 S N 0.989 116.536 115.700 -0.255 0.000 2.368 187 S HA -0.167 4.304 4.470 0.003 0.000 0.225 187 S C 2.269 176.821 174.600 -0.081 0.000 1.030 187 S CA 1.235 59.337 58.200 -0.163 0.000 0.999 187 S CB -0.547 62.531 63.200 -0.204 0.000 0.844 187 S HN 0.374 nan 8.310 nan 0.000 0.459 188 F N 0.958 120.713 119.950 -0.325 0.000 2.091 188 F HA -0.116 4.413 4.527 0.003 0.000 0.299 188 F C 2.252 177.799 175.800 -0.421 0.000 1.103 188 F CA 1.029 58.756 58.000 -0.455 0.000 1.228 188 F CB -0.215 38.327 39.000 -0.764 0.000 0.984 188 F HN 0.237 nan 8.300 nan 0.000 0.477 189 L N -0.233 120.884 121.223 -0.177 0.000 2.156 189 L HA -0.163 4.179 4.340 0.003 0.000 0.208 189 L C 2.206 178.986 176.870 -0.150 0.000 1.095 189 L CA 1.095 55.741 54.840 -0.322 0.000 0.770 189 L CB -0.466 41.227 42.059 -0.611 0.000 0.914 189 L HN 0.038 nan 8.230 nan 0.000 0.439 190 K N -0.288 120.132 120.400 0.033 0.000 2.148 190 K HA -0.159 4.163 4.320 0.003 0.000 0.204 190 K C 2.164 178.850 176.600 0.143 0.000 1.050 190 K CA 0.828 57.242 56.287 0.211 0.000 0.942 190 K CB 0.040 32.645 32.500 0.176 0.000 0.724 190 K HN 0.093 nan 8.250 nan 0.000 0.446 191 K N 0.868 121.271 120.400 0.004 0.000 1.980 191 K HA -0.075 4.247 4.320 0.003 0.000 0.208 191 K C 2.079 178.612 176.600 -0.112 0.000 1.043 191 K CA 0.967 57.232 56.287 -0.037 0.000 0.938 191 K CB -0.186 32.268 32.500 -0.077 0.000 0.724 191 K HN -0.041 nan 8.250 nan 0.000 0.438 192 L N 0.456 121.488 121.223 -0.319 0.000 1.990 192 L HA -0.139 4.202 4.340 0.003 0.000 0.213 192 L C 1.118 177.669 176.870 -0.530 0.000 1.072 192 L CA 1.504 56.001 54.840 -0.571 0.000 0.755 192 L CB -0.928 40.479 42.059 -1.087 0.000 0.889 192 L HN 0.003 nan 8.230 nan 0.000 0.432 193 F N -0.856 118.988 119.950 -0.176 0.000 2.378 193 F HA 0.561 5.089 4.527 0.003 0.000 0.325 193 F C 0.863 176.739 175.800 0.127 0.000 1.097 193 F CA -1.503 56.448 58.000 -0.082 0.000 1.079 193 F CB 0.100 38.991 39.000 -0.182 0.000 1.240 193 F HN -0.116 nan 8.300 nan 0.000 0.519 194 A N 1.734 124.786 122.820 0.386 0.000 2.520 194 A HA 0.166 4.488 4.320 0.003 0.000 0.245 194 A C 0.415 178.200 177.584 0.336 0.000 1.072 194 A CA -0.260 51.960 52.037 0.305 0.000 0.761 194 A CB -0.540 18.573 19.000 0.188 0.000 1.004 194 A HN 0.864 nan 8.150 nan 0.000 0.499 195 Y N 1.111 121.524 120.300 0.189 0.000 2.243 195 Y HA 0.070 4.622 4.550 0.003 0.000 0.293 195 Y C 0.700 176.634 175.900 0.057 0.000 1.124 195 Y CA -0.161 58.035 58.100 0.160 0.000 1.159 195 Y CB -0.863 37.662 38.460 0.108 0.000 1.008 195 Y HN 0.518 nan 8.280 nan 0.000 0.527 196 D N 2.424 122.270 120.400 -0.924 0.000 2.793 196 D HA -0.138 4.503 4.640 0.003 0.000 0.230 196 D C 1.119 177.230 176.300 -0.315 0.000 1.139 196 D CA 0.573 54.153 54.000 -0.701 0.000 0.838 196 D CB 0.592 40.986 40.800 -0.677 0.000 1.149 196 D HN 0.532 nan 8.370 nan 0.000 0.526 197 K N 3.141 123.442 120.400 -0.164 0.000 2.155 197 K HA -0.077 4.244 4.320 0.003 0.000 0.203 197 K C 1.002 177.481 176.600 -0.201 0.000 1.052 197 K CA 0.761 56.941 56.287 -0.179 0.000 0.948 197 K CB 0.230 32.680 32.500 -0.084 0.000 0.728 197 K HN 0.368 nan 8.250 nan 0.000 0.448 198 N N 0.477 119.073 118.700 -0.174 0.000 2.422 198 N HA -0.043 4.698 4.740 0.003 0.000 0.181 198 N C -0.137 175.211 175.510 -0.271 0.000 1.080 198 N CA 0.448 53.407 53.050 -0.151 0.000 0.893 198 N CB 0.320 38.766 38.487 -0.069 0.000 0.973 198 N HN 0.165 nan 8.380 nan 0.000 0.456 199 N N 0.920 119.383 118.700 -0.394 0.000 2.886 199 N HA 0.237 4.978 4.740 0.003 0.000 0.285 199 N C 0.235 175.351 175.510 -0.656 0.000 1.706 199 N CA -0.006 52.661 53.050 -0.638 0.000 0.904 199 N CB 0.932 39.214 38.487 -0.342 0.000 1.224 199 N HN 0.055 nan 8.380 nan 0.000 0.488 200 L N 0.425 121.198 121.223 -0.750 0.000 2.592 200 L HA 0.058 4.399 4.340 0.003 0.000 0.227 200 L C 1.232 178.014 176.870 -0.147 0.000 1.127 200 L CA 0.444 55.058 54.840 -0.377 0.000 0.884 200 L CB -0.170 41.676 42.059 -0.355 0.000 1.065 200 L HN 0.428 nan 8.230 nan 0.000 0.457 201 Y N -2.535 117.796 120.300 0.051 0.000 2.490 201 Y HA 0.238 4.790 4.550 0.003 0.000 0.285 201 Y C 1.090 177.018 175.900 0.046 0.000 1.117 201 Y CA -0.406 57.722 58.100 0.047 0.000 1.262 201 Y CB -0.267 38.205 38.460 0.020 0.000 1.043 201 Y HN 0.048 nan 8.280 nan 0.000 0.553 202 N N 0.106 118.888 118.700 0.136 0.000 2.571 202 N HA 0.243 4.985 4.740 0.003 0.000 0.273 202 N C 0.193 175.754 175.510 0.085 0.000 1.340 202 N CA -0.522 52.606 53.050 0.130 0.000 0.789 202 N CB 2.023 40.606 38.487 0.161 0.000 1.514 202 N HN 0.090 nan 8.380 nan 0.000 0.499 203 R N 0.247 120.820 120.500 0.120 0.000 2.087 203 R HA 0.279 4.620 4.340 0.003 0.000 0.213 203 R C -0.253 176.140 176.300 0.155 0.000 1.137 203 R CA 1.006 57.183 56.100 0.128 0.000 1.022 203 R CB -0.315 30.055 30.300 0.118 0.000 0.920 203 R HN 0.365 nan 8.270 nan 0.000 0.451 204 N N -0.074 118.764 118.700 0.229 0.000 2.405 204 N HA 0.273 5.014 4.740 0.003 0.000 0.285 204 N C -1.594 174.075 175.510 0.264 0.000 1.262 204 N CA -0.455 52.748 53.050 0.256 0.000 0.773 204 N CB 1.904 40.606 38.487 0.358 0.000 1.490 204 N HN 0.353 nan 8.380 nan 0.000 0.486 205 S N -0.193 115.634 115.700 0.212 0.000 2.552 205 S HA 0.128 4.600 4.470 0.003 0.000 0.289 205 S C -0.285 174.436 174.600 0.202 0.000 1.304 205 S CA -0.337 57.967 58.200 0.173 0.000 1.063 205 S CB -0.335 62.944 63.200 0.132 0.000 0.848 205 S HN 0.499 nan 8.310 nan 0.000 0.499 206 N N 1.284 120.084 118.700 0.168 0.000 2.372 206 N HA 0.264 5.005 4.740 0.003 0.000 0.285 206 N C -0.172 175.405 175.510 0.112 0.000 1.008 206 N CA -0.642 52.513 53.050 0.175 0.000 0.880 206 N CB 1.147 39.752 38.487 0.197 0.000 1.239 206 N HN 0.880 nan 8.380 nan 0.000 0.484 207 Y N 2.515 122.750 120.300 -0.108 0.000 2.523 207 Y HA -0.039 4.513 4.550 0.003 0.000 0.279 207 Y C 1.528 177.399 175.900 -0.048 0.000 1.139 207 Y CA 0.817 58.843 58.100 -0.125 0.000 1.296 207 Y CB 0.014 38.315 38.460 -0.264 0.000 1.045 207 Y HN 0.709 nan 8.280 nan 0.000 0.538 208 T N -2.334 112.121 114.554 -0.166 0.000 8.468 208 T HA -0.331 4.021 4.350 0.003 0.000 0.385 208 T C 0.815 175.238 174.700 -0.461 0.000 1.591 208 T CA 0.673 62.661 62.100 -0.186 0.000 2.513 208 T CB -2.580 66.228 68.868 -0.101 0.000 2.926 208 T HN 0.892 nan 8.240 nan 0.000 1.283 209 G N -0.013 107.903 108.800 -1.473 0.000 2.636 209 G HA2 0.442 4.404 3.960 0.003 0.000 0.246 209 G HA3 0.442 4.404 3.960 0.003 0.000 0.246 209 G C -0.647 174.249 174.900 -0.007 0.000 1.216 209 G CA -0.641 43.794 45.100 -1.108 0.000 0.854 209 G HN 0.470 nan 8.290 nan 0.000 0.572 210 Y N 0.385 120.697 120.300 0.020 0.000 2.326 210 Y HA 0.547 5.098 4.550 0.003 0.000 0.337 210 Y C 0.186 176.148 175.900 0.103 0.000 1.023 210 Y CA -1.087 57.058 58.100 0.075 0.000 1.143 210 Y CB 0.962 39.393 38.460 -0.049 0.000 1.183 210 Y HN 0.287 nan 8.280 nan 0.000 0.485 211 I N 5.618 125.936 120.570 -0.421 0.000 2.389 211 I HA 0.334 4.506 4.170 0.003 0.000 0.288 211 I C -0.653 175.098 176.117 -0.609 0.000 0.999 211 I CA -0.562 60.503 61.300 -0.392 0.000 1.129 211 I CB 1.752 39.613 38.000 -0.232 0.000 1.288 211 I HN 0.500 nan 8.210 nan 0.000 0.444 212 T N 6.770 121.030 114.554 -0.489 0.000 2.779 212 T HA 0.629 4.980 4.350 0.003 0.000 0.280 212 T C -0.200 174.260 174.700 -0.399 0.000 0.987 212 T CA -0.364 61.464 62.100 -0.453 0.000 0.966 212 T CB 1.332 70.019 68.868 -0.301 0.000 0.933 212 T HN 0.283 nan 8.240 nan 0.000 0.442 213 I N 3.399 123.712 120.570 -0.428 0.000 2.410 213 I HA 0.321 4.493 4.170 0.003 0.000 0.286 213 I C -1.030 174.919 176.117 -0.279 0.000 1.009 213 I CA -0.978 60.175 61.300 -0.245 0.000 1.111 213 I CB 1.204 39.128 38.000 -0.126 0.000 1.262 213 I HN 0.638 nan 8.210 nan 0.000 0.443 214 Y N 6.287 126.678 120.300 0.151 0.000 2.367 214 Y HA 0.352 4.904 4.550 0.003 0.000 0.342 214 Y C -0.512 175.573 175.900 0.309 0.000 0.979 214 Y CA -0.428 57.812 58.100 0.233 0.000 1.161 214 Y CB 0.736 39.358 38.460 0.269 0.000 1.155 214 Y HN 0.390 nan 8.280 nan 0.000 0.503 215 Y N 2.408 122.838 120.300 0.216 0.000 2.338 215 Y HA 0.700 5.252 4.550 0.003 0.000 0.333 215 Y C -0.322 175.761 175.900 0.305 0.000 0.968 215 Y CA -1.997 56.250 58.100 0.246 0.000 1.123 215 Y CB 1.839 40.407 38.460 0.180 0.000 1.165 215 Y HN 0.641 nan 8.280 nan 0.000 0.452 216 G N 5.509 114.384 108.800 0.125 0.000 2.605 216 G HA2 0.580 4.542 3.960 0.003 0.000 0.304 216 G HA3 0.580 4.542 3.960 0.003 0.000 0.304 216 G C -1.236 173.645 174.900 -0.032 0.000 1.333 216 G CA -0.344 44.811 45.100 0.091 0.000 0.973 216 G HN 0.847 nan 8.290 nan 0.000 0.507 217 V N 0.909 120.850 119.914 0.045 0.000 3.119 217 V HA 0.583 4.705 4.120 0.003 0.000 0.309 217 V C 0.994 177.259 176.094 0.284 0.000 1.304 217 V CA -1.028 61.331 62.300 0.098 0.000 1.057 217 V CB 0.943 32.758 31.823 -0.014 0.000 1.150 217 V HN 0.584 nan 8.190 nan 0.000 0.474 218 Y N 1.811 122.155 120.300 0.074 0.000 2.184 218 Y HA 0.148 4.699 4.550 0.003 0.000 0.290 218 Y C 0.989 176.792 175.900 -0.161 0.000 1.129 218 Y CA 2.000 60.122 58.100 0.038 0.000 1.144 218 Y CB 0.237 38.674 38.460 -0.039 0.000 0.995 218 Y HN 1.023 nan 8.280 nan 0.000 0.513 219 N N -1.864 116.766 118.700 -0.117 0.000 3.106 219 N HA 0.089 4.830 4.740 0.003 0.000 0.253 219 N C -0.072 174.945 175.510 -0.822 0.000 1.506 219 N CA -0.236 52.315 53.050 -0.832 0.000 0.876 219 N CB 0.507 38.631 38.487 -0.606 0.000 1.452 219 N HN -0.080 nan 8.380 nan 0.000 0.542 220 E N 0.014 119.673 120.200 -0.901 0.000 2.077 220 E HA -0.105 4.246 4.350 0.003 0.000 0.193 220 E C 0.102 176.574 176.600 -0.212 0.000 0.989 220 E CA 1.729 57.882 56.400 -0.412 0.000 0.800 220 E CB -0.294 29.248 29.700 -0.263 0.000 0.746 220 E HN 0.678 nan 8.360 nan 0.000 0.452 221 D N -0.766 119.500 120.400 -0.224 0.000 2.378 221 D HA 0.016 4.658 4.640 0.003 0.000 0.227 221 D C 0.820 177.044 176.300 -0.126 0.000 1.012 221 D CA 0.472 54.382 54.000 -0.150 0.000 0.905 221 D CB 0.162 40.866 40.800 -0.161 0.000 0.895 221 D HN -0.048 nan 8.370 nan 0.000 0.532 222 S N -0.439 115.189 115.700 -0.120 0.000 2.578 222 S HA 0.255 4.727 4.470 0.003 0.000 0.231 222 S C 0.374 174.988 174.600 0.022 0.000 0.994 222 S CA -0.382 57.778 58.200 -0.068 0.000 0.956 222 S CB 0.291 63.447 63.200 -0.072 0.000 0.870 222 S HN 0.137 nan 8.310 nan 0.000 0.494 223 I N 2.834 123.447 120.570 0.071 0.000 2.337 223 I HA 0.213 4.384 4.170 0.003 0.000 0.291 223 I C -0.207 176.078 176.117 0.280 0.000 1.046 223 I CA -0.356 61.102 61.300 0.263 0.000 1.324 223 I CB 0.861 39.077 38.000 0.358 0.000 1.409 223 I HN 0.010 nan 8.210 nan 0.000 0.494 224 L N 7.583 129.019 121.223 0.355 0.000 2.453 224 L HA 0.061 4.403 4.340 0.003 0.000 0.272 224 L C -0.269 176.742 176.870 0.235 0.000 1.182 224 L CA -0.214 54.714 54.840 0.147 0.000 0.858 224 L CB -0.222 41.918 42.059 0.135 0.000 1.120 224 L HN 0.555 nan 8.230 nan 0.000 0.474 225 Y N 1.158 121.543 120.300 0.143 0.000 3.380 225 Y HA -0.250 4.302 4.550 0.003 0.000 0.211 225 Y C 0.999 176.981 175.900 0.135 0.000 1.394 225 Y CA 0.243 58.411 58.100 0.114 0.000 1.479 225 Y CB -1.676 36.853 38.460 0.116 0.000 1.483 225 Y HN 0.511 nan 8.280 nan 0.000 0.566 226 L N -0.268 121.080 121.223 0.208 0.000 2.027 226 L HA -0.248 4.094 4.340 0.003 0.000 0.206 226 L C 1.803 178.755 176.870 0.137 0.000 1.074 226 L CA 2.048 56.998 54.840 0.183 0.000 0.745 226 L CB -0.104 42.017 42.059 0.103 0.000 0.898 226 L HN 0.442 nan 8.230 nan 0.000 0.433 227 N N 0.291 119.041 118.700 0.083 0.000 2.094 227 N HA -0.237 4.505 4.740 0.003 0.000 0.191 227 N C 1.639 177.146 175.510 -0.005 0.000 1.023 227 N CA 1.565 54.631 53.050 0.027 0.000 0.857 227 N CB -0.226 38.252 38.487 -0.015 0.000 1.013 227 N HN 0.402 nan 8.380 nan 0.000 0.426 228 E N 0.561 120.759 120.200 -0.003 0.000 2.028 228 E HA 0.047 4.399 4.350 0.003 0.000 0.190 228 E C 2.211 178.742 176.600 -0.114 0.000 0.984 228 E CA 0.304 56.589 56.400 -0.193 0.000 0.800 228 E CB -0.472 29.182 29.700 -0.076 0.000 0.758 228 E HN 0.203 nan 8.360 nan 0.000 0.448 229 L N 1.011 122.360 121.223 0.210 0.000 1.990 229 L HA -0.294 4.047 4.340 0.003 0.000 0.213 229 L C 2.432 179.457 176.870 0.259 0.000 1.072 229 L CA 1.658 56.710 54.840 0.353 0.000 0.755 229 L CB -0.401 41.893 42.059 0.392 0.000 0.889 229 L HN 0.215 nan 8.230 nan 0.000 0.432 230 E N -1.088 119.230 120.200 0.196 0.000 2.070 230 E HA -0.314 4.037 4.350 0.003 0.000 0.197 230 E C 2.009 178.649 176.600 0.067 0.000 1.004 230 E CA 1.989 58.471 56.400 0.137 0.000 0.805 230 E CB -0.277 29.486 29.700 0.106 0.000 0.744 230 E HN 0.480 nan 8.360 nan 0.000 0.451 231 Y N 0.315 120.539 120.300 -0.126 0.000 2.145 231 Y HA -0.260 4.291 4.550 0.003 0.000 0.286 231 Y C 1.865 177.633 175.900 -0.220 0.000 1.145 231 Y CA 1.734 59.694 58.100 -0.233 0.000 1.148 231 Y CB -0.486 37.750 38.460 -0.375 0.000 0.981 231 Y HN -0.016 nan 8.280 nan 0.000 0.507 232 F N 0.504 120.481 119.950 0.046 0.000 2.069 232 F HA -0.316 4.212 4.527 0.002 0.000 0.298 232 F C 2.804 178.512 175.800 -0.152 0.000 1.113 232 F CA 1.694 59.662 58.000 -0.053 0.000 1.214 232 F CB -0.745 38.320 39.000 0.109 0.000 0.978 232 F HN 0.102 nan 8.300 nan 0.000 0.474 233 Q N 0.834 120.708 119.800 0.123 0.000 2.135 233 Q HA -0.270 4.071 4.340 0.003 0.000 0.204 233 Q C 2.182 178.139 176.000 -0.071 0.000 0.981 233 Q CA 1.863 57.694 55.803 0.047 0.000 0.856 233 Q CB -0.105 28.682 28.738 0.082 0.000 0.902 233 Q HN 0.338 nan 8.270 nan 0.000 0.425 234 K N -0.670 119.628 120.400 -0.170 0.000 2.001 234 K HA -0.115 4.207 4.320 0.003 0.000 0.208 234 K C 2.024 178.381 176.600 -0.405 0.000 1.048 234 K CA 1.350 57.493 56.287 -0.240 0.000 0.932 234 K CB 0.036 32.398 32.500 -0.230 0.000 0.715 234 K HN 0.226 nan 8.250 nan 0.000 0.437 235 M N 0.171 119.305 119.600 -0.777 0.000 2.229 235 M HA -0.088 4.394 4.480 0.003 0.000 0.264 235 M C 0.104 175.818 176.300 -0.976 0.000 1.063 235 M CA 1.367 56.018 55.300 -1.082 0.000 1.114 235 M CB -0.060 31.455 32.600 -1.807 0.000 1.387 235 M HN 0.063 nan 8.290 nan 0.000 0.420 236 Y N -1.349 118.815 120.300 -0.227 0.000 2.662 236 Y HA 0.355 4.907 4.550 0.003 0.000 0.358 236 Y C -1.914 173.964 175.900 -0.036 0.000 1.041 236 Y CA -2.428 55.598 58.100 -0.122 0.000 1.184 236 Y CB -0.241 38.086 38.460 -0.222 0.000 1.114 236 Y HN 0.074 nan 8.280 nan 0.000 0.650 237 P HA 0.000 nan 4.420 nan 0.000 0.237 237 P C 0.179 177.571 177.300 0.153 0.000 1.178 237 P CA 1.201 64.350 63.100 0.081 0.000 0.766 237 P CB 0.361 32.082 31.700 0.035 0.000 0.876 238 N N -1.572 117.247 118.700 0.198 0.000 2.205 238 N HA 0.126 4.867 4.740 0.003 0.000 0.201 238 N C 0.722 176.476 175.510 0.405 0.000 1.128 238 N CA 0.027 53.217 53.050 0.233 0.000 0.867 238 N CB 0.055 38.630 38.487 0.147 0.000 0.996 238 N HN 0.085 nan 8.380 nan 0.000 0.503 239 N N -0.435 118.509 118.700 0.407 0.000 2.266 239 N HA 0.292 5.033 4.740 0.003 0.000 0.217 239 N C -0.817 174.746 175.510 0.089 0.000 1.211 239 N CA 0.014 53.309 53.050 0.408 0.000 0.881 239 N CB 1.861 40.631 38.487 0.472 0.000 1.153 239 N HN 0.009 nan 8.380 nan 0.000 0.489 240 I N 0.761 121.358 120.570 0.046 0.000 2.499 240 I HA 0.371 4.543 4.170 0.003 0.000 0.288 240 I C -1.693 174.328 176.117 -0.160 0.000 1.048 240 I CA -0.695 60.537 61.300 -0.113 0.000 1.062 240 I CB 1.364 39.391 38.000 0.046 0.000 1.238 240 I HN -0.051 nan 8.210 nan 0.000 0.426 241 N N 8.459 126.959 118.700 -0.334 0.000 2.354 241 N HA 0.475 5.216 4.740 0.003 0.000 0.287 241 N C -1.481 173.751 175.510 -0.464 0.000 1.016 241 N CA -0.491 52.368 53.050 -0.319 0.000 0.871 241 N CB 1.805 40.118 38.487 -0.289 0.000 1.299 241 N HN 0.371 nan 8.380 nan 0.000 0.482 242 I N 3.709 124.016 120.570 -0.437 0.000 2.362 242 I HA 0.260 4.431 4.170 0.003 0.000 0.289 242 I C -0.313 175.446 176.117 -0.597 0.000 0.994 242 I CA -0.561 60.429 61.300 -0.517 0.000 1.158 242 I CB 1.024 38.764 38.000 -0.433 0.000 1.315 242 I HN 0.418 nan 8.210 nan 0.000 0.451 243 H N 6.611 125.495 119.070 -0.310 0.000 2.623 243 H HA 0.335 4.893 4.556 0.003 0.000 0.299 243 H C -1.029 174.241 175.328 -0.096 0.000 1.052 243 H CA -0.391 55.587 56.048 -0.117 0.000 1.231 243 H CB 0.647 30.430 29.762 0.036 0.000 1.389 243 H HN 0.390 nan 8.280 nan 0.000 0.469 244 Y N 1.768 122.140 120.300 0.120 0.000 2.350 244 Y HA 0.200 4.751 4.550 0.003 0.000 0.340 244 Y C 0.507 176.261 175.900 -0.243 0.000 1.006 244 Y CA -0.656 57.403 58.100 -0.069 0.000 1.166 244 Y CB 1.080 39.382 38.460 -0.265 0.000 1.168 244 Y HN 0.266 nan 8.280 nan 0.000 0.502 245 V N 5.622 125.573 119.914 0.061 0.000 2.350 245 V HA 0.247 4.369 4.120 0.003 0.000 0.276 245 V C -0.509 175.680 176.094 0.158 0.000 1.028 245 V CA -0.867 61.493 62.300 0.100 0.000 0.860 245 V CB -0.033 31.941 31.823 0.252 0.000 0.990 245 V HN 0.413 nan 8.190 nan 0.000 0.453 246 F N 2.290 122.392 119.950 0.255 0.000 2.408 246 F HA 0.407 4.935 4.527 0.003 0.000 0.344 246 F C 1.631 177.547 175.800 0.193 0.000 1.112 246 F CA -0.635 57.499 58.000 0.224 0.000 1.096 246 F CB 1.577 40.755 39.000 0.296 0.000 1.129 246 F HN 0.442 nan 8.300 nan 0.000 0.486 247 S N 1.951 117.850 115.700 0.332 0.000 2.368 247 S HA -0.135 4.337 4.470 0.003 0.000 0.225 247 S C 0.645 175.256 174.600 0.019 0.000 1.030 247 S CA 0.817 59.117 58.200 0.167 0.000 0.999 247 S CB -0.466 62.825 63.200 0.151 0.000 0.844 247 S HN 0.641 nan 8.310 nan 0.000 0.459 248 Y N 2.385 122.457 120.300 -0.382 0.000 2.240 248 Y HA 0.548 5.099 4.550 0.003 0.000 0.341 248 Y C 0.070 175.890 175.900 -0.133 0.000 1.326 248 Y CA -1.039 56.846 58.100 -0.360 0.000 1.569 248 Y CB 0.529 38.672 38.460 -0.528 0.000 1.426 248 Y HN 0.064 nan 8.280 nan 0.000 0.587 256 S N 1.205 116.860 115.700 -0.075 0.000 2.621 256 S HA 0.877 5.349 4.470 0.003 0.000 0.302 256 S C -1.194 173.288 174.600 -0.196 0.000 1.093 256 S CA -0.895 57.194 58.200 -0.185 0.000 1.017 256 S CB 1.627 64.664 63.200 -0.272 0.000 1.077 256 S HN 0.934 nan 8.310 nan 0.000 0.517 257 F N 1.930 121.574 119.950 -0.511 0.000 2.562 257 F HA 0.650 5.179 4.527 0.003 0.000 0.319 257 F C -1.565 173.979 175.800 -0.426 0.000 1.154 257 F CA -0.590 57.195 58.000 -0.358 0.000 0.931 257 F CB 1.037 39.926 39.000 -0.185 0.000 1.198 257 F HN 0.710 nan 8.300 nan 0.000 0.444 258 Y N 3.076 123.205 120.300 -0.285 0.000 3.072 258 Y HA 0.370 4.922 4.550 0.003 0.000 0.314 258 Y C 0.922 176.708 175.900 -0.190 0.000 1.446 258 Y CA -0.369 57.661 58.100 -0.117 0.000 1.055 258 Y CB -0.092 38.325 38.460 -0.072 0.000 1.365 258 Y HN 0.266 nan 8.280 nan 0.000 0.657 259 V N 0.456 120.467 119.914 0.161 0.000 2.548 259 V HA -0.197 3.924 4.120 0.003 0.000 0.249 259 V C 1.333 177.403 176.094 -0.039 0.000 1.055 259 V CA 1.915 64.273 62.300 0.097 0.000 1.065 259 V CB -0.245 31.683 31.823 0.176 0.000 0.681 259 V HN 0.842 nan 8.190 nan 0.000 0.462 260 Q N 0.209 119.970 119.800 -0.064 0.000 2.167 260 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 260 Q C 1.863 177.741 176.000 -0.203 0.000 0.970 260 Q CA 1.968 57.700 55.803 -0.118 0.000 0.855 260 Q CB -0.372 28.328 28.738 -0.063 0.000 0.911 260 Q HN 0.638 nan 8.270 nan 0.000 0.438 261 D N 0.415 120.586 120.400 -0.381 0.000 2.149 261 D HA -0.151 4.490 4.640 0.003 0.000 0.201 261 D C 1.650 177.693 176.300 -0.428 0.000 0.972 261 D CA 1.047 54.660 54.000 -0.645 0.000 0.835 261 D CB -0.055 39.863 40.800 -1.470 0.000 0.966 261 D HN 0.241 nan 8.370 nan 0.000 0.476 262 E N 0.684 120.707 120.200 -0.294 0.000 2.204 262 E HA -0.049 4.303 4.350 0.003 0.000 0.194 262 E C 2.076 178.665 176.600 -0.019 0.000 0.989 262 E CA 0.400 56.883 56.400 0.138 0.000 0.824 262 E CB -0.200 29.666 29.700 0.277 0.000 0.756 262 E HN 0.266 nan 8.360 nan 0.000 0.477 263 I N -0.379 120.074 120.570 -0.195 0.000 2.353 263 I HA -0.217 3.954 4.170 0.003 0.000 0.248 263 I C 1.851 177.793 176.117 -0.292 0.000 1.119 263 I CA 0.864 61.933 61.300 -0.384 0.000 1.417 263 I CB -0.227 37.439 38.000 -0.556 0.000 1.078 263 I HN 0.210 nan 8.210 nan 0.000 0.421 264 Y N 1.831 121.963 120.300 -0.280 0.000 2.114 264 Y HA -0.300 4.252 4.550 0.003 0.000 0.284 264 Y C 2.656 178.495 175.900 -0.101 0.000 1.143 264 Y CA 1.800 59.778 58.100 -0.203 0.000 1.135 264 Y CB -0.080 38.287 38.460 -0.155 0.000 0.980 264 Y HN -0.060 nan 8.280 nan 0.000 0.499 265 K N 0.253 120.795 120.400 0.235 0.000 2.286 265 K HA -0.244 4.078 4.320 0.003 0.000 0.203 265 K C 1.399 178.054 176.600 0.091 0.000 1.045 265 K CA 1.498 57.910 56.287 0.208 0.000 0.935 265 K CB -0.091 32.566 32.500 0.261 0.000 0.737 265 K HN 0.122 nan 8.250 nan 0.000 0.460 266 R N 1.036 121.558 120.500 0.037 0.000 2.586 266 R HA 0.087 4.428 4.340 0.003 0.000 0.336 266 R C 1.134 177.459 176.300 0.042 0.000 1.060 266 R CA 0.070 56.201 56.100 0.051 0.000 1.079 266 R CB 0.042 30.396 30.300 0.091 0.000 1.317 266 R HN 0.216 nan 8.270 nan 0.000 0.568 267 K N -1.429 118.918 120.400 -0.089 0.000 2.103 267 K HA -0.138 4.184 4.320 0.003 0.000 0.207 267 K C 1.220 177.819 176.600 -0.001 0.000 1.048 267 K CA 1.976 58.166 56.287 -0.162 0.000 0.930 267 K CB -0.453 31.792 32.500 -0.425 0.000 0.716 267 K HN 0.200 nan 8.250 nan 0.000 0.444 268 T N -0.573 113.982 114.554 0.001 0.000 2.777 268 T HA -0.119 4.233 4.350 0.003 0.000 0.266 268 T C 1.964 176.728 174.700 0.107 0.000 1.040 268 T CA 0.937 63.065 62.100 0.045 0.000 1.141 268 T CB -0.215 68.668 68.868 0.025 0.000 0.868 268 T HN 0.167 nan 8.240 nan 0.000 0.444 269 E N 0.613 120.886 120.200 0.121 0.000 2.072 269 E HA -0.062 4.290 4.350 0.003 0.000 0.191 269 E C 1.819 178.538 176.600 0.199 0.000 0.985 269 E CA 0.883 57.368 56.400 0.141 0.000 0.801 269 E CB -0.401 29.380 29.700 0.134 0.000 0.750 269 E HN 0.671 nan 8.360 nan 0.000 0.452 270 F N 0.845 120.839 119.950 0.073 0.000 2.126 270 F HA -0.235 4.293 4.527 0.003 0.000 0.299 270 F C 2.074 177.946 175.800 0.120 0.000 1.096 270 F CA 1.098 59.162 58.000 0.107 0.000 1.255 270 F CB -0.139 38.881 39.000 0.033 0.000 0.997 270 F HN -0.020 nan 8.300 nan 0.000 0.479 271 L N 0.934 122.406 121.223 0.414 0.000 2.046 271 L HA -0.238 4.104 4.340 0.003 0.000 0.208 271 L C 2.154 179.140 176.870 0.193 0.000 1.077 271 L CA 1.828 56.843 54.840 0.293 0.000 0.747 271 L CB -1.376 40.828 42.059 0.241 0.000 0.896 271 L HN 0.206 nan 8.230 nan 0.000 0.432 272 N N -0.019 118.778 118.700 0.162 0.000 2.055 272 N HA -0.301 4.441 4.740 0.003 0.000 0.200 272 N C 1.904 177.532 175.510 0.198 0.000 1.037 272 N CA 1.983 55.136 53.050 0.172 0.000 0.881 272 N CB -0.452 38.130 38.487 0.159 0.000 1.075 272 N HN 0.224 nan 8.380 nan 0.000 0.470 273 L N -0.041 121.225 121.223 0.072 0.000 2.010 273 L HA -0.264 4.077 4.340 0.003 0.000 0.219 273 L C 2.381 179.287 176.870 0.060 0.000 1.077 273 L CA 1.670 56.500 54.840 -0.017 0.000 0.773 273 L CB -0.570 41.404 42.059 -0.142 0.000 0.892 273 L HN 0.246 nan 8.230 nan 0.000 0.436 274 F N 0.475 120.342 119.950 -0.137 0.000 2.146 274 F HA -0.191 4.338 4.527 0.003 0.000 0.298 274 F C 2.299 178.093 175.800 -0.011 0.000 1.096 274 F CA 1.824 59.764 58.000 -0.100 0.000 1.275 274 F CB -0.109 38.821 39.000 -0.117 0.000 1.008 274 F HN 0.168 nan 8.300 nan 0.000 0.480 275 N N -0.623 118.158 118.700 0.135 0.000 2.508 275 N HA -0.058 4.684 4.740 0.003 0.000 0.186 275 N C 1.186 176.690 175.510 -0.010 0.000 1.034 275 N CA 0.635 53.706 53.050 0.035 0.000 0.885 275 N CB -0.509 38.072 38.487 0.156 0.000 1.135 275 N HN 0.195 nan 8.380 nan 0.000 0.435 276 N N 0.899 119.641 118.700 0.069 0.000 2.188 276 N HA -0.084 4.658 4.740 0.003 0.000 0.184 276 N C 0.611 176.000 175.510 -0.201 0.000 1.018 276 N CA 1.179 54.209 53.050 -0.033 0.000 0.858 276 N CB -0.169 38.353 38.487 0.059 0.000 0.989 276 N HN 0.329 nan 8.380 nan 0.000 0.426 277 Y N 0.149 120.394 120.300 -0.092 0.000 2.507 277 Y HA 0.327 4.879 4.550 0.003 0.000 0.254 277 Y C 0.081 175.874 175.900 -0.178 0.000 1.171 277 Y CA -0.506 57.526 58.100 -0.113 0.000 1.238 277 Y CB -0.005 38.411 38.460 -0.073 0.000 1.148 277 Y HN -0.166 nan 8.280 nan 0.000 0.525 278 K N -0.726 119.606 120.400 -0.113 0.000 3.077 278 K HA -0.216 4.106 4.320 0.003 0.000 0.264 278 K C -0.522 175.896 176.600 -0.304 0.000 1.008 278 K CA 0.399 56.517 56.287 -0.281 0.000 0.740 278 K CB -2.250 30.113 32.500 -0.229 0.000 1.273 278 K HN 0.284 nan 8.250 nan 0.000 0.477 279 C N 2.259 121.412 119.300 -0.245 0.000 2.633 279 C HA 0.033 4.495 4.460 0.003 0.000 0.415 279 C C 1.254 176.121 174.990 -0.205 0.000 1.393 279 C CA -0.470 58.431 59.018 -0.194 0.000 1.700 279 C CB -0.340 27.341 27.740 -0.098 0.000 2.541 279 C HN 0.275 nan 8.230 nan 0.000 0.603 280 E N 1.681 121.757 120.200 -0.207 0.000 2.373 280 E HA 0.176 4.527 4.350 0.003 0.000 0.267 280 E C -0.365 176.384 176.600 0.248 0.000 1.032 280 E CA -0.341 56.054 56.400 -0.009 0.000 0.889 280 E CB 0.996 30.732 29.700 0.060 0.000 0.984 280 E HN 0.481 nan 8.360 nan 0.000 0.425 281 L N 4.246 125.623 121.223 0.257 0.000 2.264 281 L HA 0.262 4.603 4.340 0.003 0.000 0.289 281 L C -1.549 175.493 176.870 0.285 0.000 1.044 281 L CA -0.364 54.682 54.840 0.343 0.000 0.807 281 L CB 0.147 42.430 42.059 0.373 0.000 1.192 281 L HN 0.349 nan 8.230 nan 0.000 0.425 282 Y N 5.676 126.273 120.300 0.495 0.000 2.322 282 Y HA 0.547 5.099 4.550 0.003 0.000 0.324 282 Y C -0.519 175.808 175.900 0.711 0.000 1.027 282 Y CA -0.479 58.014 58.100 0.656 0.000 1.179 282 Y CB 1.644 40.564 38.460 0.766 0.000 1.136 282 Y HN 0.422 nan 8.280 nan 0.000 0.449 283 I N 3.797 124.868 120.570 0.835 0.000 2.389 283 I HA 0.484 4.656 4.170 0.003 0.000 0.288 283 I C -0.937 175.504 176.117 0.540 0.000 0.999 283 I CA -0.693 60.983 61.300 0.626 0.000 1.129 283 I CB 1.463 39.697 38.000 0.389 0.000 1.288 283 I HN 0.590 nan 8.210 nan 0.000 0.444 284 C N 5.642 125.207 119.300 0.442 0.000 2.551 284 C HA 0.947 5.409 4.460 0.003 0.000 0.332 284 C C 0.244 175.247 174.990 0.021 0.000 1.139 284 C CA 0.554 59.622 59.018 0.084 0.000 1.328 284 C CB 0.188 27.873 27.740 -0.091 0.000 1.903 284 C HN 1.111 nan 8.230 nan 0.000 0.459 285 G N 4.623 113.291 108.800 -0.220 0.000 2.366 285 G HA2 0.165 4.126 3.960 0.003 0.000 0.190 285 G HA3 0.165 4.126 3.960 0.003 0.000 0.190 285 G C -1.358 173.314 174.900 -0.379 0.000 1.299 285 G CA -0.387 44.502 45.100 -0.352 0.000 1.056 285 G HN 0.891 nan 8.290 nan 0.000 0.468 286 L N 1.533 122.622 121.223 -0.224 0.000 2.456 286 L HA 0.344 4.685 4.340 0.003 0.000 0.257 286 L C 2.301 179.113 176.870 -0.096 0.000 1.162 286 L CA 0.011 54.749 54.840 -0.169 0.000 0.808 286 L CB 1.082 43.057 42.059 -0.140 0.000 1.136 286 L HN 1.006 nan 8.230 nan 0.000 0.466 287 K N 0.112 120.466 120.400 -0.078 0.000 2.009 287 K HA -0.167 4.154 4.320 0.003 0.000 0.210 287 K C 1.686 178.259 176.600 -0.044 0.000 1.049 287 K CA 2.049 58.306 56.287 -0.049 0.000 0.929 287 K CB -0.531 31.927 32.500 -0.069 0.000 0.714 287 K HN 0.552 nan 8.250 nan 0.000 0.440 288 S N 1.493 117.148 115.700 -0.075 0.000 2.421 288 S HA -0.208 4.264 4.470 0.003 0.000 0.239 288 S C 1.914 176.509 174.600 -0.009 0.000 1.054 288 S CA 1.869 60.027 58.200 -0.069 0.000 1.035 288 S CB -0.686 62.465 63.200 -0.082 0.000 0.840 288 S HN 0.334 nan 8.310 nan 0.000 0.475 289 I N 1.077 121.651 120.570 0.006 0.000 2.286 289 I HA -0.204 3.967 4.170 0.003 0.000 0.248 289 I C 2.796 178.969 176.117 0.093 0.000 1.115 289 I CA 1.224 62.553 61.300 0.047 0.000 1.392 289 I CB -0.365 37.676 38.000 0.069 0.000 1.065 289 I HN 0.257 nan 8.210 nan 0.000 0.418 290 R N 0.396 120.973 120.500 0.127 0.000 2.073 290 R HA -0.218 4.124 4.340 0.003 0.000 0.234 290 R C 2.501 178.933 176.300 0.219 0.000 1.134 290 R CA 1.847 58.054 56.100 0.179 0.000 0.952 290 R CB -0.353 30.077 30.300 0.216 0.000 0.850 290 R HN 0.191 nan 8.270 nan 0.000 0.433 291 Y N 0.953 121.254 120.300 0.002 0.000 2.097 291 Y HA -0.213 4.338 4.550 0.003 0.000 0.282 291 Y C 2.435 178.325 175.900 -0.018 0.000 1.152 291 Y CA 1.748 59.845 58.100 -0.006 0.000 1.136 291 Y CB -0.408 38.047 38.460 -0.007 0.000 0.975 291 Y HN 0.059 nan 8.280 nan 0.000 0.498 292 K N -0.417 120.067 120.400 0.140 0.000 2.211 292 K HA -0.077 4.244 4.320 0.003 0.000 0.203 292 K C 1.643 178.233 176.600 -0.017 0.000 1.050 292 K CA 1.102 57.420 56.287 0.051 0.000 0.945 292 K CB 0.009 32.522 32.500 0.022 0.000 0.732 292 K HN 0.158 nan 8.250 nan 0.000 0.451 293 V N 0.438 120.334 119.914 -0.031 0.000 2.685 293 V HA -0.117 4.004 4.120 0.003 0.000 0.244 293 V C 2.219 178.251 176.094 -0.104 0.000 1.054 293 V CA 0.775 63.008 62.300 -0.111 0.000 1.076 293 V CB -0.145 31.642 31.823 -0.059 0.000 0.725 293 V HN 0.282 nan 8.190 nan 0.000 0.467 294 M N -0.054 119.513 119.600 -0.055 0.000 2.099 294 M HA -0.092 4.390 4.480 0.003 0.000 0.262 294 M C 1.761 177.988 176.300 -0.121 0.000 1.067 294 M CA 1.518 56.767 55.300 -0.085 0.000 1.124 294 M CB -1.065 31.489 32.600 -0.077 0.000 1.353 294 M HN 0.295 nan 8.290 nan 0.000 0.410 295 D N 0.229 120.556 120.400 -0.122 0.000 2.378 295 D HA 0.042 4.684 4.640 0.003 0.000 0.227 295 D C 1.588 177.837 176.300 -0.086 0.000 1.012 295 D CA 0.407 54.338 54.000 -0.114 0.000 0.905 295 D CB 0.150 40.885 40.800 -0.108 0.000 0.895 295 D HN 0.359 nan 8.370 nan 0.000 0.532 296 I N 0.543 121.045 120.570 -0.114 0.000 3.684 296 I HA -0.075 4.096 4.170 0.003 0.000 0.304 296 I C -0.185 175.839 176.117 -0.155 0.000 1.278 296 I CA 0.033 61.240 61.300 -0.155 0.000 1.272 296 I CB 0.364 38.206 38.000 -0.264 0.000 1.029 296 I HN -0.204 nan 8.210 nan 0.000 0.458 297 L N 2.369 123.511 121.223 -0.134 0.000 2.255 297 L HA 0.284 4.626 4.340 0.003 0.000 0.289 297 L C -0.056 176.767 176.870 -0.078 0.000 1.046 297 L CA 0.152 54.919 54.840 -0.122 0.000 0.816 297 L CB 0.359 42.325 42.059 -0.156 0.000 1.197 297 L HN 0.078 nan 8.230 nan 0.000 0.427 305 E N 1.741 121.955 120.200 0.022 0.000 4.341 305 E HA -0.193 4.158 4.350 0.003 0.000 0.365 305 E C -0.573 176.035 176.600 0.014 0.000 0.654 305 E CA 1.194 57.604 56.400 0.017 0.000 1.490 305 E CB -1.687 28.025 29.700 0.020 0.000 1.804 305 E HN 0.735 nan 8.360 nan 0.000 0.362 306 K N -1.081 119.328 120.400 0.015 0.000 3.209 306 K HA -0.297 4.025 4.320 0.003 0.000 0.289 306 K C 0.651 177.256 176.600 0.008 0.000 1.191 306 K CA 1.322 57.614 56.287 0.007 0.000 0.851 306 K CB -1.037 31.463 32.500 -0.001 0.000 1.242 306 K HN 0.163 nan 8.250 nan 0.000 0.480 307 K N 1.546 121.961 120.400 0.026 0.000 2.358 307 K HA 0.134 4.456 4.320 0.003 0.000 0.200 307 K C 0.814 177.453 176.600 0.066 0.000 1.030 307 K CA 0.359 56.661 56.287 0.024 0.000 1.097 307 K CB 0.439 32.957 32.500 0.029 0.000 0.862 307 K HN 0.175 nan 8.250 nan 0.000 0.534 308 K N 1.300 121.755 120.400 0.092 0.000 2.444 308 K HA 0.029 4.351 4.320 0.003 0.000 0.193 308 K C -0.210 176.434 176.600 0.074 0.000 1.024 308 K CA 0.002 56.390 56.287 0.167 0.000 1.077 308 K CB 0.151 32.716 32.500 0.109 0.000 0.833 308 K HN 0.156 nan 8.250 nan 0.000 0.517 309 K N 1.066 121.469 120.400 0.005 0.000 2.436 309 K HA 0.075 4.396 4.320 0.003 0.000 0.275 309 K C -0.157 176.384 176.600 -0.098 0.000 0.999 309 K CA 0.024 56.274 56.287 -0.061 0.000 0.980 309 K CB 0.615 33.086 32.500 -0.049 0.000 0.919 309 K HN 0.022 nan 8.250 nan 0.000 0.484 310 R N -1.063 119.300 120.500 -0.228 0.000 3.296 310 R HA -0.109 4.232 4.340 0.003 0.000 0.488 310 R C -0.704 175.401 176.300 -0.326 0.000 0.695 310 R CA 0.710 56.657 56.100 -0.254 0.000 1.396 310 R CB -1.905 28.344 30.300 -0.085 0.000 2.084 310 R HN 0.471 nan 8.270 nan 0.000 0.427 311 V N 3.716 123.494 119.914 -0.226 0.000 2.427 311 V HA 0.153 4.275 4.120 0.003 0.000 0.268 311 V C 0.542 176.474 176.094 -0.270 0.000 1.046 311 V CA 0.241 62.492 62.300 -0.083 0.000 0.970 311 V CB 0.747 32.602 31.823 0.053 0.000 1.001 311 V HN 0.119 nan 8.190 nan 0.000 0.476 312 H N 3.544 122.592 119.070 -0.037 0.000 2.511 312 H HA 0.481 5.038 4.556 0.003 0.000 0.328 312 H C -0.595 174.974 175.328 0.402 0.000 1.044 312 H CA -0.415 55.691 56.048 0.095 0.000 1.212 312 H CB 2.285 31.915 29.762 -0.219 0.000 1.428 312 H HN 0.461 nan 8.280 nan 0.000 0.483 313 V N 4.128 124.313 119.914 0.451 0.000 2.378 313 V HA 0.248 4.370 4.120 0.003 0.000 0.288 313 V C -0.447 175.823 176.094 0.293 0.000 1.016 313 V CA -0.431 62.092 62.300 0.372 0.000 0.840 313 V CB 1.599 33.557 31.823 0.226 0.000 0.994 313 V HN 0.846 nan 8.190 nan 0.000 0.431 314 E N 5.331 125.606 120.200 0.124 0.000 2.224 314 E HA 0.698 5.050 4.350 0.003 0.000 0.265 314 E C -1.528 175.032 176.600 -0.067 0.000 0.878 314 E CA -0.676 55.662 56.400 -0.104 0.000 0.759 314 E CB 2.164 31.444 29.700 -0.701 0.000 1.164 314 E HN 0.757 nan 8.360 nan 0.000 0.414 315 V N 2.158 122.075 119.914 0.005 0.000 2.733 315 V HA 0.749 4.871 4.120 0.003 0.000 0.306 315 V C -1.318 174.800 176.094 0.040 0.000 1.084 315 V CA -0.640 61.638 62.300 -0.036 0.000 0.905 315 V CB 0.703 32.513 31.823 -0.023 0.000 1.010 315 V HN 0.727 nan 8.190 nan 0.000 0.424 316 Y N 0.000 120.276 120.300 -0.040 0.000 2.660 316 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 316 Y CA 0.000 58.073 58.100 -0.044 0.000 1.940 316 Y CB 0.000 38.416 38.460 -0.073 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758