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 3mzo_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXGIHQYFQS LSDLENIYRC PGKFKYQEHS VAEHSYKVTS IAQFFGAVEE DATA SEQUENCE DAGNEVNWRA LYEKALNHDY SELFIXXXXX XXXXXXXXXX EXLSEVEESX DATA SEQUENCE TKNFISREIP ATFQPIYRHL LKEGKDSTLE GKILAISDKV DLLYESFGEI DATA SEQUENCE QKGNPENIFV EIYSEALATI YEYREXASVK YFLKEILPDX LAEKGIEKTE DATA SEQUENCE LPQLTTEITT K 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.923 174.900 0.038 0.000 0.946 0 G CA 0.000 45.128 45.100 0.047 0.000 0.502 3 I N 0.408 120.884 120.570 -0.156 0.000 2.454 3 I HA -0.117 4.054 4.170 0.001 0.000 0.254 3 I C 2.269 178.168 176.117 -0.362 0.000 1.156 3 I CA 1.819 62.918 61.300 -0.336 0.000 1.433 3 I CB -1.199 36.482 38.000 -0.532 0.000 1.082 3 I HN 0.832 nan 8.210 nan 0.000 0.432 4 H N 1.951 120.871 119.070 -0.249 0.000 2.353 4 H HA -0.200 4.357 4.556 0.001 0.000 0.298 4 H C 2.101 177.436 175.328 0.012 0.000 1.103 4 H CA 1.956 57.947 56.048 -0.095 0.000 1.293 4 H CB 0.129 29.882 29.762 -0.016 0.000 1.372 4 H HN 0.226 nan 8.280 nan 0.000 0.501 5 Q N -0.638 119.100 119.800 -0.103 0.000 2.119 5 Q HA -0.176 4.165 4.340 0.001 0.000 0.201 5 Q C 2.183 178.225 176.000 0.069 0.000 0.972 5 Q CA 1.527 57.287 55.803 -0.072 0.000 0.847 5 Q CB -0.741 28.044 28.738 0.078 0.000 0.903 5 Q HN 0.659 nan 8.270 nan 0.000 0.433 6 Y N 0.706 121.013 120.300 0.011 0.000 2.145 6 Y HA -0.229 4.322 4.550 0.001 0.000 0.286 6 Y C 1.881 177.893 175.900 0.188 0.000 1.145 6 Y CA 1.217 59.396 58.100 0.133 0.000 1.148 6 Y CB -0.378 38.061 38.460 -0.036 0.000 0.981 6 Y HN -0.078 nan 8.280 nan 0.000 0.507 7 F N 1.071 120.923 119.950 -0.164 0.000 2.161 7 F HA -0.240 4.288 4.527 0.001 0.000 0.300 7 F C 2.494 178.153 175.800 -0.236 0.000 1.089 7 F CA 1.532 59.388 58.000 -0.240 0.000 1.282 7 F CB -1.347 37.611 39.000 -0.070 0.000 1.010 7 F HN 0.236 nan 8.300 nan 0.000 0.485 8 Q N -0.208 119.557 119.800 -0.058 0.000 2.124 8 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 8 Q C 2.394 178.337 176.000 -0.096 0.000 0.977 8 Q CA 2.011 57.748 55.803 -0.109 0.000 0.850 8 Q CB -0.382 28.241 28.738 -0.190 0.000 0.901 8 Q HN 0.482 nan 8.270 nan 0.000 0.429 9 S N 0.587 116.234 115.700 -0.087 0.000 2.419 9 S HA -0.125 4.346 4.470 0.001 0.000 0.233 9 S C 1.908 176.417 174.600 -0.152 0.000 1.016 9 S CA 0.731 58.863 58.200 -0.113 0.000 0.974 9 S CB -0.442 62.731 63.200 -0.045 0.000 0.786 9 S HN 0.297 nan 8.310 nan 0.000 0.492 10 L N 1.152 122.287 121.223 -0.147 0.000 2.046 10 L HA -0.062 4.279 4.340 0.001 0.000 0.208 10 L C 2.909 179.706 176.870 -0.122 0.000 1.077 10 L CA 1.415 56.179 54.840 -0.127 0.000 0.747 10 L CB -0.808 41.156 42.059 -0.159 0.000 0.896 10 L HN 0.341 nan 8.230 nan 0.000 0.432 11 S N -0.534 115.097 115.700 -0.114 0.000 2.423 11 S HA -0.150 4.321 4.470 0.001 0.000 0.231 11 S C 1.437 175.963 174.600 -0.123 0.000 1.014 11 S CA 0.971 59.109 58.200 -0.103 0.000 0.965 11 S CB -0.261 62.893 63.200 -0.078 0.000 0.785 11 S HN 0.427 nan 8.310 nan 0.000 0.495 12 D N 1.708 122.021 120.400 -0.145 0.000 2.182 12 D HA -0.045 4.595 4.640 0.001 0.000 0.201 12 D C 1.544 177.713 176.300 -0.218 0.000 0.986 12 D CA 0.711 54.608 54.000 -0.171 0.000 0.847 12 D CB -0.291 40.393 40.800 -0.194 0.000 0.942 12 D HN 0.342 nan 8.370 nan 0.000 0.467 13 L N 0.669 121.750 121.223 -0.236 0.000 2.551 13 L HA -0.066 4.275 4.340 0.001 0.000 0.228 13 L C 1.848 178.575 176.870 -0.237 0.000 1.153 13 L CA 0.633 55.322 54.840 -0.251 0.000 0.851 13 L CB -0.181 41.746 42.059 -0.221 0.000 0.959 13 L HN -0.002 nan 8.230 nan 0.000 0.451 14 E N -0.119 119.955 120.200 -0.211 0.000 2.427 14 E HA -0.054 4.297 4.350 0.001 0.000 0.196 14 E C 0.765 177.139 176.600 -0.377 0.000 1.028 14 E CA 0.328 56.592 56.400 -0.225 0.000 0.864 14 E CB 0.153 29.777 29.700 -0.126 0.000 0.813 14 E HN 0.503 nan 8.360 nan 0.000 0.514 15 N N 0.470 118.957 118.700 -0.355 0.000 2.234 15 N HA 0.174 4.915 4.740 0.001 0.000 0.227 15 N C -0.361 174.910 175.510 -0.398 0.000 1.151 15 N CA 0.215 53.062 53.050 -0.338 0.000 0.865 15 N CB 1.241 39.664 38.487 -0.107 0.000 1.066 15 N HN 0.087 nan 8.380 nan 0.000 0.515 16 I N 1.015 121.266 120.570 -0.533 0.000 2.389 16 I HA 0.300 4.471 4.170 0.001 0.000 0.288 16 I C -0.889 174.931 176.117 -0.495 0.000 0.999 16 I CA -0.767 60.322 61.300 -0.352 0.000 1.129 16 I CB 0.894 38.750 38.000 -0.241 0.000 1.288 16 I HN -0.145 nan 8.210 nan 0.000 0.444 17 Y N 4.898 125.182 120.300 -0.028 0.000 2.420 17 Y HA 0.517 5.068 4.550 0.001 0.000 0.334 17 Y C 0.464 176.364 175.900 -0.000 0.000 1.094 17 Y CA -0.929 57.167 58.100 -0.006 0.000 1.126 17 Y CB 1.139 39.592 38.460 -0.013 0.000 1.217 17 Y HN 0.353 nan 8.280 nan 0.000 0.462 18 R N 0.096 120.707 120.500 0.184 0.000 2.582 18 R HA 0.159 4.499 4.340 0.001 0.000 0.271 18 R C -0.116 176.266 176.300 0.137 0.000 1.078 18 R CA -0.296 55.870 56.100 0.110 0.000 1.127 18 R CB 0.407 30.776 30.300 0.116 0.000 1.038 18 R HN 1.013 nan 8.270 nan 0.000 0.500 19 C N 1.759 121.117 119.300 0.097 0.000 3.727 19 C HA -0.085 4.376 4.460 0.001 0.000 0.293 19 C C -1.720 173.321 174.990 0.084 0.000 1.339 19 C CA -0.614 58.463 59.018 0.098 0.000 2.150 19 C CB -2.292 25.556 27.740 0.180 0.000 1.383 19 C HN 0.630 nan 8.230 nan 0.000 0.614 20 P HA 0.424 nan 4.420 nan 0.000 0.274 20 P C 0.828 178.147 177.300 0.033 0.000 1.231 20 P CA 1.772 64.905 63.100 0.056 0.000 0.790 20 P CB 0.770 32.507 31.700 0.063 0.000 0.951 21 G N 0.078 108.892 108.800 0.024 0.000 2.157 21 G HA2 -0.154 3.807 3.960 0.001 0.000 0.248 21 G HA3 -0.154 3.807 3.960 0.001 0.000 0.248 21 G C -0.019 174.897 174.900 0.028 0.000 0.979 21 G CA -0.095 45.017 45.100 0.020 0.000 0.650 21 G HN 0.585 nan 8.290 nan 0.000 0.529 22 K N -0.430 119.998 120.400 0.047 0.000 2.375 22 K HA 0.552 4.872 4.320 0.001 0.000 0.249 22 K C -0.518 176.161 176.600 0.133 0.000 0.942 22 K CA -1.206 55.135 56.287 0.090 0.000 0.806 22 K CB 1.800 34.343 32.500 0.072 0.000 1.227 22 K HN 0.148 nan 8.250 nan 0.000 0.430 23 F N 3.910 123.879 119.950 0.031 0.000 2.578 23 F HA 0.053 4.580 4.527 0.001 0.000 0.376 23 F C 0.216 175.998 175.800 -0.030 0.000 1.085 23 F CA 0.579 58.558 58.000 -0.035 0.000 1.260 23 F CB 0.396 39.347 39.000 -0.082 0.000 1.095 23 F HN 0.337 nan 8.300 nan 0.000 0.573 24 K N 4.621 124.374 120.400 -1.078 0.000 2.532 24 K HA 0.225 4.546 4.320 0.001 0.000 0.265 24 K C -0.813 175.102 176.600 -1.141 0.000 0.948 24 K CA -0.795 54.913 56.287 -0.965 0.000 0.842 24 K CB 1.082 33.339 32.500 -0.404 0.000 1.392 24 K HN 0.468 nan 8.250 nan 0.000 0.436 25 Y N 0.626 120.558 120.300 -0.613 0.000 2.314 25 Y HA 0.006 4.557 4.550 0.002 0.000 0.293 25 Y C 0.447 176.165 175.900 -0.302 0.000 1.129 25 Y CA 0.926 58.795 58.100 -0.384 0.000 1.201 25 Y CB 0.488 38.818 38.460 -0.217 0.000 0.999 25 Y HN 0.416 nan 8.280 nan 0.000 0.541 26 Q N 0.709 120.393 119.800 -0.194 0.000 2.304 26 Q HA 0.255 4.596 4.340 0.001 0.000 0.270 26 Q C -0.875 174.845 176.000 -0.467 0.000 1.035 26 Q CA -0.634 55.006 55.803 -0.272 0.000 0.781 26 Q CB 2.305 30.911 28.738 -0.220 0.000 1.261 26 Q HN 0.358 nan 8.270 nan 0.000 0.444 27 E N 2.363 122.316 120.200 -0.411 0.000 2.248 27 E HA 0.438 4.788 4.350 0.001 0.000 0.272 27 E C -0.801 175.582 176.600 -0.361 0.000 1.008 27 E CA -0.704 55.490 56.400 -0.345 0.000 0.856 27 E CB 1.373 30.890 29.700 -0.305 0.000 1.120 27 E HN 0.467 nan 8.360 nan 0.000 0.397 28 H N 0.931 120.122 119.070 0.202 0.000 2.689 28 H HA 0.225 4.782 4.556 0.001 0.000 0.346 28 H C -0.407 175.058 175.328 0.228 0.000 1.037 28 H CA -0.842 55.328 56.048 0.204 0.000 1.234 28 H CB 1.846 31.707 29.762 0.165 0.000 1.572 28 H HN 0.710 nan 8.280 nan 0.000 0.524 29 S N 0.867 116.702 115.700 0.224 0.000 2.632 29 S HA 0.156 4.626 4.470 0.001 0.000 0.267 29 S C 1.408 176.018 174.600 0.016 0.000 1.276 29 S CA -0.682 57.471 58.200 -0.078 0.000 0.998 29 S CB 1.149 64.209 63.200 -0.234 0.000 0.953 29 S HN 0.310 nan 8.310 nan 0.000 0.547 30 V N 1.634 121.498 119.914 -0.083 0.000 2.407 30 V HA -0.138 3.982 4.120 0.001 0.000 0.248 30 V C 2.953 179.073 176.094 0.043 0.000 1.055 30 V CA 2.179 64.477 62.300 -0.003 0.000 1.049 30 V CB -1.828 29.934 31.823 -0.101 0.000 0.662 30 V HN 1.012 nan 8.190 nan 0.000 0.455 31 A N -0.043 122.763 122.820 -0.023 0.000 1.892 31 A HA -0.299 4.022 4.320 0.001 0.000 0.218 31 A C 2.178 179.814 177.584 0.087 0.000 1.188 31 A CA 2.225 54.269 52.037 0.011 0.000 0.631 31 A CB -0.527 18.450 19.000 -0.038 0.000 0.822 31 A HN 0.633 nan 8.150 nan 0.000 0.447 32 E N -1.669 118.595 120.200 0.106 0.000 2.077 32 E HA -0.232 4.119 4.350 0.001 0.000 0.193 32 E C 1.975 178.707 176.600 0.219 0.000 0.989 32 E CA 1.350 57.855 56.400 0.175 0.000 0.800 32 E CB -0.321 29.490 29.700 0.184 0.000 0.746 32 E HN 0.894 nan 8.360 nan 0.000 0.452 33 H N 0.653 119.790 119.070 0.112 0.000 2.352 33 H HA -0.075 4.482 4.556 0.001 0.000 0.299 33 H C 1.999 177.400 175.328 0.122 0.000 1.097 33 H CA 2.118 58.222 56.048 0.093 0.000 1.311 33 H CB -0.093 29.717 29.762 0.080 0.000 1.377 33 H HN -0.052 nan 8.280 nan 0.000 0.504 34 S N -0.496 115.200 115.700 -0.007 0.000 2.368 34 S HA -0.188 4.282 4.470 0.001 0.000 0.225 34 S C 1.855 176.471 174.600 0.026 0.000 1.030 34 S CA 1.131 59.328 58.200 -0.004 0.000 0.999 34 S CB -0.719 62.519 63.200 0.062 0.000 0.844 34 S HN 0.628 nan 8.310 nan 0.000 0.459 35 Y N 2.548 122.839 120.300 -0.014 0.000 2.128 35 Y HA -0.193 4.357 4.550 0.001 0.000 0.284 35 Y C 1.996 177.881 175.900 -0.025 0.000 1.154 35 Y CA 1.633 59.730 58.100 -0.004 0.000 1.149 35 Y CB -0.281 38.180 38.460 0.002 0.000 0.976 35 Y HN 0.100 nan 8.280 nan 0.000 0.505 36 K N -0.645 119.622 120.400 -0.221 0.000 2.031 36 K HA -0.087 4.234 4.320 0.001 0.000 0.205 36 K C 2.045 178.464 176.600 -0.302 0.000 1.049 36 K CA 1.420 57.514 56.287 -0.321 0.000 0.939 36 K CB -0.429 32.003 32.500 -0.113 0.000 0.717 36 K HN 0.186 nan 8.250 nan 0.000 0.438 37 V N 1.673 121.423 119.914 -0.273 0.000 2.332 37 V HA -0.280 3.841 4.120 0.001 0.000 0.248 37 V C 2.135 178.124 176.094 -0.175 0.000 1.055 37 V CA 2.228 64.382 62.300 -0.243 0.000 1.038 37 V CB -0.756 30.877 31.823 -0.317 0.000 0.651 37 V HN 0.423 nan 8.190 nan 0.000 0.450 38 T N -0.513 113.958 114.554 -0.138 0.000 2.788 38 T HA -0.161 4.190 4.350 0.001 0.000 0.268 38 T C 2.096 176.750 174.700 -0.076 0.000 1.044 38 T CA 1.733 63.807 62.100 -0.045 0.000 1.139 38 T CB -0.256 68.646 68.868 0.057 0.000 0.867 38 T HN 0.507 nan 8.240 nan 0.000 0.454 39 S N 1.050 116.607 115.700 -0.238 0.000 2.383 39 S HA 0.060 4.531 4.470 0.001 0.000 0.227 39 S C 2.030 176.531 174.600 -0.165 0.000 1.026 39 S CA 0.718 58.780 58.200 -0.230 0.000 0.981 39 S CB -0.349 62.579 63.200 -0.453 0.000 0.818 39 S HN 0.416 nan 8.310 nan 0.000 0.472 40 I N 1.674 122.120 120.570 -0.205 0.000 2.202 40 I HA -0.168 4.003 4.170 0.001 0.000 0.242 40 I C 2.722 178.751 176.117 -0.145 0.000 1.091 40 I CA 1.037 62.202 61.300 -0.225 0.000 1.368 40 I CB -0.501 37.379 38.000 -0.201 0.000 1.058 40 I HN 0.255 nan 8.210 nan 0.000 0.410 41 A N 0.197 122.976 122.820 -0.068 0.000 1.908 41 A HA -0.319 4.002 4.320 0.001 0.000 0.218 41 A C 2.318 179.854 177.584 -0.079 0.000 1.181 41 A CA 2.089 54.104 52.037 -0.036 0.000 0.627 41 A CB -0.838 18.099 19.000 -0.106 0.000 0.818 41 A HN 0.540 nan 8.150 nan 0.000 0.445 42 Q N -1.612 118.150 119.800 -0.062 0.000 2.112 42 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 42 Q C 1.864 177.919 176.000 0.091 0.000 0.987 42 Q CA 2.157 57.986 55.803 0.043 0.000 0.858 42 Q CB -0.321 28.504 28.738 0.144 0.000 0.905 42 Q HN 0.684 nan 8.270 nan 0.000 0.420 43 F N 0.144 120.016 119.950 -0.130 0.000 2.113 43 F HA -0.177 4.351 4.527 0.001 0.000 0.297 43 F C 1.484 177.193 175.800 -0.152 0.000 1.103 43 F CA 1.279 59.163 58.000 -0.195 0.000 1.248 43 F CB -0.411 38.358 39.000 -0.385 0.000 0.999 43 F HN 0.083 nan 8.300 nan 0.000 0.475 44 F N 1.163 121.031 119.950 -0.136 0.000 2.202 44 F HA -0.018 4.510 4.527 0.002 0.000 0.301 44 F C 2.703 178.298 175.800 -0.342 0.000 1.082 44 F CA 1.055 58.895 58.000 -0.266 0.000 1.313 44 F CB -1.626 37.309 39.000 -0.108 0.000 1.024 44 F HN 0.096 nan 8.300 nan 0.000 0.495 45 G N -0.415 108.282 108.800 -0.173 0.000 2.440 45 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 45 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 45 G C 1.935 176.774 174.900 -0.101 0.000 1.154 45 G CA 0.943 45.806 45.100 -0.395 0.000 0.767 45 G HN 0.463 nan 8.290 nan 0.000 0.552 46 A N 0.022 122.852 122.820 0.018 0.000 1.930 46 A HA 0.124 4.444 4.320 0.001 0.000 0.217 46 A C 2.597 180.049 177.584 -0.219 0.000 1.175 46 A CA 1.710 53.723 52.037 -0.040 0.000 0.627 46 A CB -0.537 18.379 19.000 -0.141 0.000 0.815 46 A HN 0.255 nan 8.150 nan 0.000 0.443 47 V N 0.407 120.071 119.914 -0.417 0.000 2.343 47 V HA -0.218 3.903 4.120 0.001 0.000 0.247 47 V C 2.538 178.537 176.094 -0.158 0.000 1.051 47 V CA 2.119 64.211 62.300 -0.347 0.000 1.036 47 V CB -0.687 30.941 31.823 -0.326 0.000 0.654 47 V HN 0.523 nan 8.190 nan 0.000 0.451 48 E N -0.062 120.055 120.200 -0.139 0.000 2.106 48 E HA -0.191 4.160 4.350 0.001 0.000 0.192 48 E C 2.219 178.773 176.600 -0.077 0.000 0.984 48 E CA 1.012 57.345 56.400 -0.111 0.000 0.806 48 E CB -0.187 29.417 29.700 -0.160 0.000 0.750 48 E HN 0.683 nan 8.360 nan 0.000 0.458 49 E N 0.643 120.814 120.200 -0.049 0.000 2.077 49 E HA -0.191 4.160 4.350 0.001 0.000 0.193 49 E C 1.734 178.332 176.600 -0.003 0.000 0.989 49 E CA 1.151 57.559 56.400 0.012 0.000 0.800 49 E CB -0.084 29.686 29.700 0.117 0.000 0.746 49 E HN 0.161 nan 8.360 nan 0.000 0.452 50 D N 0.139 120.522 120.400 -0.029 0.000 2.219 50 D HA -0.087 4.554 4.640 0.001 0.000 0.205 50 D C 1.509 177.799 176.300 -0.017 0.000 0.970 50 D CA 1.031 55.015 54.000 -0.028 0.000 0.851 50 D CB 0.079 40.845 40.800 -0.057 0.000 0.943 50 D HN 0.132 nan 8.370 nan 0.000 0.488 51 A N -1.082 121.724 122.820 -0.024 0.000 2.238 51 A HA 0.463 4.784 4.320 0.001 0.000 0.208 51 A C 1.819 179.396 177.584 -0.011 0.000 1.177 51 A CA 0.913 52.943 52.037 -0.012 0.000 0.804 51 A CB -0.409 18.582 19.000 -0.014 0.000 0.823 51 A HN 0.401 nan 8.150 nan 0.000 0.482 52 G N -0.739 108.055 108.800 -0.011 0.000 2.176 52 G HA2 -0.218 3.743 3.960 0.001 0.000 0.232 52 G HA3 -0.218 3.743 3.960 0.001 0.000 0.232 52 G C -0.167 174.725 174.900 -0.013 0.000 0.986 52 G CA -0.004 45.092 45.100 -0.007 0.000 0.643 52 G HN 0.483 nan 8.290 nan 0.000 0.522 53 N N 1.130 119.814 118.700 -0.027 0.000 2.514 53 N HA 0.371 5.112 4.740 0.001 0.000 0.277 53 N C 0.049 175.534 175.510 -0.042 0.000 1.126 53 N CA -0.142 52.883 53.050 -0.042 0.000 0.978 53 N CB 1.300 39.748 38.487 -0.065 0.000 1.106 53 N HN 0.584 nan 8.380 nan 0.000 0.461 54 E N 1.136 121.313 120.200 -0.040 0.000 2.290 54 E HA 0.181 4.532 4.350 0.001 0.000 0.277 54 E C -0.969 175.575 176.600 -0.094 0.000 1.035 54 E CA -0.350 56.030 56.400 -0.032 0.000 0.873 54 E CB 0.634 30.323 29.700 -0.019 0.000 1.029 54 E HN 0.175 nan 8.360 nan 0.000 0.419 55 V N 5.189 125.026 119.914 -0.127 0.000 2.417 55 V HA 0.121 4.242 4.120 0.001 0.000 0.291 55 V C 0.112 176.029 176.094 -0.294 0.000 1.024 55 V CA -0.986 61.098 62.300 -0.360 0.000 0.861 55 V CB 1.546 32.903 31.823 -0.777 0.000 0.985 55 V HN 0.631 nan 8.190 nan 0.000 0.436 56 N N 3.694 122.244 118.700 -0.250 0.000 2.482 56 N HA 0.107 4.848 4.740 0.001 0.000 0.242 56 N C 0.477 175.902 175.510 -0.142 0.000 1.100 56 N CA -0.169 52.822 53.050 -0.098 0.000 0.946 56 N CB 0.450 38.906 38.487 -0.052 0.000 1.227 56 N HN 0.682 nan 8.380 nan 0.000 0.508 57 W N 2.765 124.070 121.300 0.008 0.000 2.388 57 W HA 0.033 4.694 4.660 0.002 0.000 0.294 57 W C 2.373 178.975 176.519 0.137 0.000 1.212 57 W CA 0.456 57.816 57.345 0.026 0.000 1.271 57 W CB -0.049 29.467 29.460 0.094 0.000 1.126 57 W HN 0.530 nan 8.180 nan 0.000 0.535 58 R N 0.675 121.373 120.500 0.330 0.000 2.091 58 R HA -0.193 4.147 4.340 0.001 0.000 0.238 58 R C 2.173 178.585 176.300 0.186 0.000 1.136 58 R CA 1.938 58.190 56.100 0.254 0.000 0.959 58 R CB -0.556 29.844 30.300 0.167 0.000 0.856 58 R HN 0.140 nan 8.270 nan 0.000 0.437 59 A N 1.117 123.999 122.820 0.103 0.000 1.898 59 A HA -0.125 4.196 4.320 0.001 0.000 0.216 59 A C 2.143 179.728 177.584 0.002 0.000 1.181 59 A CA 1.183 53.253 52.037 0.055 0.000 0.620 59 A CB -0.586 18.422 19.000 0.013 0.000 0.819 59 A HN 0.473 nan 8.150 nan 0.000 0.442 60 L N -1.851 119.321 121.223 -0.085 0.000 1.994 60 L HA -0.199 4.142 4.340 0.001 0.000 0.208 60 L C 2.499 179.318 176.870 -0.084 0.000 1.071 60 L CA 1.942 56.662 54.840 -0.200 0.000 0.745 60 L CB -0.411 41.363 42.059 -0.475 0.000 0.892 60 L HN 0.447 nan 8.230 nan 0.000 0.431 61 Y N 0.782 121.118 120.300 0.060 0.000 2.200 61 Y HA -0.254 4.297 4.550 0.001 0.000 0.290 61 Y C 2.765 178.696 175.900 0.052 0.000 1.137 61 Y CA 1.774 59.920 58.100 0.078 0.000 1.163 61 Y CB -0.558 37.976 38.460 0.123 0.000 0.988 61 Y HN 0.459 nan 8.280 nan 0.000 0.518 62 E N 0.410 120.741 120.200 0.217 0.000 2.150 62 E HA -0.196 4.155 4.350 0.001 0.000 0.193 62 E C 1.773 178.416 176.600 0.070 0.000 0.985 62 E CA 1.311 57.783 56.400 0.120 0.000 0.814 62 E CB -0.329 29.426 29.700 0.091 0.000 0.752 62 E HN 0.395 nan 8.360 nan 0.000 0.466 63 K N 0.740 121.166 120.400 0.043 0.000 2.025 63 K HA -0.066 4.255 4.320 0.001 0.000 0.207 63 K C 2.319 178.952 176.600 0.055 0.000 1.049 63 K CA 1.359 57.655 56.287 0.015 0.000 0.933 63 K CB -0.175 32.306 32.500 -0.032 0.000 0.714 63 K HN 0.220 nan 8.250 nan 0.000 0.438 64 A N 1.199 124.042 122.820 0.039 0.000 1.897 64 A HA -0.115 4.206 4.320 0.001 0.000 0.215 64 A C 2.097 179.798 177.584 0.196 0.000 1.181 64 A CA 0.964 53.020 52.037 0.032 0.000 0.620 64 A CB -0.503 18.482 19.000 -0.025 0.000 0.821 64 A HN 0.217 nan 8.150 nan 0.000 0.443 65 L N 0.398 121.726 121.223 0.175 0.000 2.046 65 L HA -0.119 4.221 4.340 0.001 0.000 0.208 65 L C 1.385 178.362 176.870 0.179 0.000 1.077 65 L CA 2.068 57.012 54.840 0.174 0.000 0.747 65 L CB -0.442 41.710 42.059 0.155 0.000 0.896 65 L HN 0.388 nan 8.230 nan 0.000 0.432 66 N N -1.485 117.317 118.700 0.169 0.000 2.280 66 N HA -0.064 4.677 4.740 0.001 0.000 0.192 66 N C 1.528 177.131 175.510 0.155 0.000 1.109 66 N CA 0.592 53.732 53.050 0.151 0.000 0.855 66 N CB -0.220 38.322 38.487 0.093 0.000 0.974 66 N HN 0.642 nan 8.380 nan 0.000 0.482 67 H N 0.141 119.264 119.070 0.087 0.000 2.421 67 H HA 0.002 4.558 4.556 0.001 0.000 0.298 67 H C -0.100 175.296 175.328 0.113 0.000 1.087 67 H CA 0.966 57.064 56.048 0.083 0.000 1.330 67 H CB 0.084 29.879 29.762 0.054 0.000 1.388 67 H HN -0.049 nan 8.280 nan 0.000 0.526 68 D N -0.293 119.771 120.400 -0.559 0.000 2.440 68 D HA 0.013 4.654 4.640 0.001 0.000 0.216 68 D C 1.372 177.585 176.300 -0.147 0.000 1.150 68 D CA -0.348 53.440 54.000 -0.355 0.000 0.832 68 D CB -0.365 40.163 40.800 -0.453 0.000 0.992 68 D HN 0.318 nan 8.370 nan 0.000 0.502 69 Y N 1.985 122.200 120.300 -0.143 0.000 2.193 69 Y HA -0.294 4.257 4.550 0.001 0.000 0.285 69 Y C 2.208 177.960 175.900 -0.246 0.000 1.166 69 Y CA 2.035 60.054 58.100 -0.134 0.000 1.181 69 Y CB -0.118 38.340 38.460 -0.004 0.000 0.976 69 Y HN -0.007 nan 8.280 nan 0.000 0.520 70 S N -0.586 115.079 115.700 -0.059 0.000 2.547 70 S HA -0.120 4.351 4.470 0.001 0.000 0.235 70 S C 1.473 175.913 174.600 -0.267 0.000 0.980 70 S CA 0.857 58.996 58.200 -0.102 0.000 0.941 70 S CB -0.367 62.977 63.200 0.240 0.000 0.763 70 S HN 0.497 nan 8.310 nan 0.000 0.532 71 E N 1.720 121.746 120.200 -0.290 0.000 2.265 71 E HA -0.003 4.348 4.350 0.001 0.000 0.196 71 E C 1.793 178.160 176.600 -0.389 0.000 0.996 71 E CA 0.467 56.713 56.400 -0.256 0.000 0.832 71 E CB -0.527 29.047 29.700 -0.209 0.000 0.756 71 E HN 0.586 nan 8.360 nan 0.000 0.491 72 L N -0.431 120.365 121.223 -0.711 0.000 2.187 72 L HA -0.184 4.157 4.340 0.001 0.000 0.213 72 L C 2.022 178.525 176.870 -0.612 0.000 1.100 72 L CA 1.231 55.590 54.840 -0.802 0.000 0.765 72 L CB -0.334 40.958 42.059 -1.278 0.000 0.904 72 L HN 0.124 nan 8.230 nan 0.000 0.437 73 F N -0.826 119.019 119.950 -0.174 0.000 2.343 73 F HA 0.275 4.803 4.527 0.002 0.000 0.286 73 F C 1.025 176.789 175.800 -0.059 0.000 1.057 73 F CA 0.239 58.181 58.000 -0.097 0.000 1.365 73 F CB 0.037 39.000 39.000 -0.061 0.000 1.114 73 F HN -0.131 nan 8.300 nan 0.000 0.545 93 S N 0.704 116.426 115.700 0.038 0.000 2.402 93 S HA 0.160 4.631 4.470 0.001 0.000 0.229 93 S C 1.997 176.623 174.600 0.043 0.000 1.021 93 S CA 2.926 61.152 58.200 0.044 0.000 0.974 93 S CB -0.335 62.890 63.200 0.041 0.000 0.800 93 S HN 1.608 nan 8.310 nan 0.000 0.484 94 E N 0.577 120.798 120.200 0.034 0.000 2.072 94 E HA 0.083 4.434 4.350 0.001 0.000 0.191 94 E C 2.192 178.808 176.600 0.026 0.000 0.985 94 E CA 1.348 57.765 56.400 0.028 0.000 0.801 94 E CB -1.117 28.596 29.700 0.022 0.000 0.750 94 E HN 0.467 nan 8.360 nan 0.000 0.452 95 V N 1.348 121.279 119.914 0.028 0.000 2.453 95 V HA -0.191 3.930 4.120 0.001 0.000 0.247 95 V C 2.575 178.686 176.094 0.028 0.000 1.048 95 V CA 1.890 64.203 62.300 0.023 0.000 1.049 95 V CB -0.093 31.747 31.823 0.027 0.000 0.672 95 V HN 0.694 nan 8.190 nan 0.000 0.457 96 E N 0.770 121.004 120.200 0.057 0.000 2.023 96 E HA -0.290 4.061 4.350 0.001 0.000 0.196 96 E C 2.154 178.797 176.600 0.072 0.000 1.003 96 E CA 1.956 58.416 56.400 0.100 0.000 0.809 96 E CB -0.133 29.636 29.700 0.115 0.000 0.755 96 E HN 0.700 nan 8.360 nan 0.000 0.449 97 E N 0.761 120.997 120.200 0.061 0.000 2.033 97 E HA -0.160 4.191 4.350 0.001 0.000 0.199 97 E C 1.406 178.012 176.600 0.011 0.000 1.011 97 E CA 0.916 57.346 56.400 0.051 0.000 0.815 97 E CB -0.255 29.473 29.700 0.046 0.000 0.755 97 E HN 0.126 nan 8.360 nan 0.000 0.451 101 K N 1.405 121.807 120.400 0.003 0.000 2.063 101 K HA -0.113 4.208 4.320 0.001 0.000 0.208 101 K C 1.673 178.270 176.600 -0.005 0.000 1.048 101 K CA 1.878 58.175 56.287 0.018 0.000 0.928 101 K CB -0.081 32.423 32.500 0.008 0.000 0.713 101 K HN 0.114 nan 8.250 nan 0.000 0.442 102 N N 0.192 118.869 118.700 -0.038 0.000 2.171 102 N HA -0.128 4.613 4.740 0.001 0.000 0.184 102 N C 1.437 176.947 175.510 -0.001 0.000 1.021 102 N CA 0.906 53.938 53.050 -0.030 0.000 0.854 102 N CB -0.382 38.080 38.487 -0.041 0.000 0.994 102 N HN 0.183 nan 8.380 nan 0.000 0.426 103 F N 1.492 121.361 119.950 -0.135 0.000 2.095 103 F HA -0.093 4.435 4.527 0.001 0.000 0.298 103 F C 1.866 177.689 175.800 0.039 0.000 1.104 103 F CA 1.269 59.255 58.000 -0.023 0.000 1.232 103 F CB -0.404 38.606 39.000 0.018 0.000 0.987 103 F HN -0.027 nan 8.300 nan 0.000 0.475 104 I N -0.174 120.263 120.570 -0.221 0.000 2.179 104 I HA -0.311 3.860 4.170 0.001 0.000 0.242 104 I C 2.414 178.389 176.117 -0.237 0.000 1.088 104 I CA 1.565 62.684 61.300 -0.301 0.000 1.357 104 I CB -0.796 37.195 38.000 -0.015 0.000 1.051 104 I HN 0.109 nan 8.210 nan 0.000 0.409 105 S N 0.146 115.770 115.700 -0.127 0.000 2.400 105 S HA -0.176 4.295 4.470 0.001 0.000 0.232 105 S C 2.053 176.588 174.600 -0.108 0.000 1.025 105 S CA 1.227 59.372 58.200 -0.091 0.000 0.993 105 S CB -0.281 62.889 63.200 -0.051 0.000 0.808 105 S HN 0.384 nan 8.310 nan 0.000 0.478 106 R N 0.309 120.728 120.500 -0.136 0.000 2.105 106 R HA 0.115 4.456 4.340 0.001 0.000 0.214 106 R C 1.703 177.919 176.300 -0.139 0.000 1.091 106 R CA 0.780 56.821 56.100 -0.100 0.000 1.007 106 R CB 0.191 30.463 30.300 -0.046 0.000 0.912 106 R HN 0.247 nan 8.270 nan 0.000 0.450 107 E N -0.252 119.776 120.200 -0.285 0.000 2.372 107 E HA 0.116 4.467 4.350 0.001 0.000 0.201 107 E C 0.160 176.579 176.600 -0.302 0.000 0.938 107 E CA 0.143 56.375 56.400 -0.280 0.000 0.944 107 E CB 0.803 30.294 29.700 -0.348 0.000 0.937 107 E HN 0.136 nan 8.360 nan 0.000 0.495 108 I N 3.909 124.247 120.570 -0.385 0.000 2.342 108 I HA 0.232 4.403 4.170 0.001 0.000 0.291 108 I C -2.297 173.745 176.117 -0.125 0.000 1.010 108 I CA -2.720 58.403 61.300 -0.296 0.000 1.308 108 I CB 0.500 38.295 38.000 -0.342 0.000 1.400 108 I HN -0.320 nan 8.210 nan 0.000 0.488 109 P HA 0.047 nan 4.420 nan 0.000 0.266 109 P C 0.714 178.000 177.300 -0.024 0.000 1.195 109 P CA 0.056 63.158 63.100 0.004 0.000 0.768 109 P CB 0.752 32.508 31.700 0.093 0.000 0.838 110 A N 3.300 126.082 122.820 -0.064 0.000 1.909 110 A HA -0.311 4.010 4.320 0.001 0.000 0.221 110 A C 2.302 179.810 177.584 -0.128 0.000 1.223 110 A CA 2.889 54.878 52.037 -0.080 0.000 0.658 110 A CB -2.075 16.878 19.000 -0.078 0.000 0.831 110 A HN 0.537 nan 8.150 nan 0.000 0.462 111 T N -2.154 112.248 114.554 -0.253 0.000 2.929 111 T HA -0.070 4.281 4.350 0.001 0.000 0.271 111 T C 0.857 175.245 174.700 -0.520 0.000 1.085 111 T CA 1.562 63.400 62.100 -0.435 0.000 1.125 111 T CB -0.422 68.081 68.868 -0.608 0.000 0.874 111 T HN 0.410 nan 8.240 nan 0.000 0.494 112 F N 0.471 120.428 119.950 0.012 0.000 2.678 112 F HA 0.402 4.929 4.527 0.001 0.000 0.305 112 F C 2.146 178.019 175.800 0.121 0.000 1.090 112 F CA -0.641 57.409 58.000 0.083 0.000 1.272 112 F CB -0.173 38.885 39.000 0.098 0.000 1.060 112 F HN 0.113 nan 8.300 nan 0.000 0.576 113 Q N 0.737 120.624 119.800 0.145 0.000 2.084 113 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 113 Q C -0.603 175.469 176.000 0.120 0.000 0.978 113 Q CA 1.744 57.613 55.803 0.109 0.000 0.844 113 Q CB -1.268 27.484 28.738 0.024 0.000 0.898 113 Q HN 0.282 nan 8.270 nan 0.000 0.426 114 P HA -0.139 nan 4.420 nan 0.000 0.217 114 P C 1.044 178.395 177.300 0.085 0.000 1.150 114 P CA 1.107 64.246 63.100 0.065 0.000 0.832 114 P CB -0.002 31.712 31.700 0.025 0.000 0.787 115 I N -2.380 118.244 120.570 0.091 0.000 2.179 115 I HA -0.275 3.896 4.170 0.001 0.000 0.242 115 I C 2.120 178.184 176.117 -0.088 0.000 1.088 115 I CA 1.622 62.935 61.300 0.022 0.000 1.357 115 I CB -0.532 37.476 38.000 0.013 0.000 1.051 115 I HN -0.058 nan 8.210 nan 0.000 0.409 116 Y N 0.514 120.850 120.300 0.059 0.000 2.314 116 Y HA -0.111 4.440 4.550 0.001 0.000 0.293 116 Y C 2.642 178.574 175.900 0.053 0.000 1.129 116 Y CA 1.039 59.143 58.100 0.007 0.000 1.201 116 Y CB -0.282 38.128 38.460 -0.084 0.000 0.999 116 Y HN -0.006 nan 8.280 nan 0.000 0.541 117 R N -1.019 119.577 120.500 0.161 0.000 2.096 117 R HA -0.225 4.115 4.340 0.001 0.000 0.235 117 R C 1.963 178.328 176.300 0.109 0.000 1.127 117 R CA 1.798 57.977 56.100 0.131 0.000 0.968 117 R CB -0.569 29.795 30.300 0.107 0.000 0.861 117 R HN 0.436 nan 8.270 nan 0.000 0.440 118 H N 0.852 119.929 119.070 0.012 0.000 2.326 118 H HA -0.014 4.543 4.556 0.001 0.000 0.301 118 H C 1.886 177.205 175.328 -0.015 0.000 1.081 118 H CA 1.500 57.544 56.048 -0.006 0.000 1.334 118 H CB -0.157 29.589 29.762 -0.027 0.000 1.385 118 H HN 0.047 nan 8.280 nan 0.000 0.504 119 L N -0.121 121.001 121.223 -0.168 0.000 2.141 119 L HA -0.109 4.232 4.340 0.001 0.000 0.209 119 L C 1.754 178.568 176.870 -0.093 0.000 1.094 119 L CA 0.888 55.601 54.840 -0.211 0.000 0.763 119 L CB -0.132 41.763 42.059 -0.274 0.000 0.908 119 L HN 0.354 nan 8.230 nan 0.000 0.437 120 L N -0.521 120.705 121.223 0.005 0.000 2.640 120 L HA 0.077 4.418 4.340 0.001 0.000 0.230 120 L C 1.137 178.071 176.870 0.107 0.000 1.123 120 L CA -0.168 54.741 54.840 0.115 0.000 0.900 120 L CB -0.236 41.970 42.059 0.245 0.000 1.146 120 L HN 0.218 nan 8.230 nan 0.000 0.484 121 K N 0.673 121.094 120.400 0.035 0.000 2.118 121 K HA 0.118 4.439 4.320 0.001 0.000 0.240 121 K C 0.086 176.705 176.600 0.032 0.000 1.035 121 K CA -0.668 55.644 56.287 0.041 0.000 0.899 121 K CB 0.786 33.297 32.500 0.018 0.000 1.085 121 K HN -0.259 nan 8.250 nan 0.000 0.498 122 E N 0.196 120.424 120.200 0.046 0.000 2.415 122 E HA 0.046 4.397 4.350 0.001 0.000 0.260 122 E C 0.510 177.125 176.600 0.024 0.000 1.016 122 E CA 0.498 56.928 56.400 0.050 0.000 0.924 122 E CB 0.611 30.342 29.700 0.051 0.000 0.961 122 E HN 0.748 nan 8.360 nan 0.000 0.459 123 G N 4.456 113.272 108.800 0.027 0.000 2.887 123 G HA2 -0.050 3.911 3.960 0.001 0.000 0.211 123 G HA3 -0.050 3.911 3.960 0.001 0.000 0.211 123 G C -0.041 174.855 174.900 -0.007 0.000 1.152 123 G CA -0.332 44.767 45.100 -0.002 0.000 0.769 123 G HN 0.413 nan 8.290 nan 0.000 0.541 124 K N 2.230 122.634 120.400 0.006 0.000 2.171 124 K HA 0.277 4.598 4.320 0.001 0.000 0.274 124 K C -0.687 175.922 176.600 0.015 0.000 1.110 124 K CA -0.256 56.029 56.287 -0.003 0.000 0.952 124 K CB 0.583 33.087 32.500 0.007 0.000 1.309 124 K HN 0.410 nan 8.250 nan 0.000 0.414 125 D N -0.577 119.827 120.400 0.007 0.000 2.666 125 D HA 0.075 4.716 4.640 0.001 0.000 0.252 125 D C 0.637 176.948 176.300 0.018 0.000 1.143 125 D CA -0.826 53.183 54.000 0.015 0.000 1.096 125 D CB 0.309 41.116 40.800 0.011 0.000 1.260 125 D HN 0.096 nan 8.370 nan 0.000 0.633 126 S N -2.067 113.640 115.700 0.013 0.000 2.575 126 S HA 0.126 4.597 4.470 0.001 0.000 0.215 126 S C 0.813 175.410 174.600 -0.006 0.000 0.966 126 S CA 0.042 58.249 58.200 0.012 0.000 0.911 126 S CB -1.329 61.872 63.200 0.002 0.000 0.780 126 S HN 0.736 nan 8.310 nan 0.000 0.514 127 T N 0.206 114.751 114.554 -0.015 0.000 2.795 127 T HA 0.269 4.620 4.350 0.001 0.000 0.314 127 T C 1.105 175.773 174.700 -0.053 0.000 1.069 127 T CA -0.374 61.706 62.100 -0.033 0.000 1.071 127 T CB 0.446 69.293 68.868 -0.034 0.000 0.988 127 T HN 0.115 nan 8.240 nan 0.000 0.543 128 L N 0.865 122.043 121.223 -0.075 0.000 2.079 128 L HA -0.002 4.339 4.340 0.001 0.000 0.210 128 L C 2.393 179.176 176.870 -0.144 0.000 1.081 128 L CA 1.887 56.663 54.840 -0.106 0.000 0.752 128 L CB -1.117 40.866 42.059 -0.125 0.000 0.896 128 L HN 0.803 nan 8.230 nan 0.000 0.433 129 E N -0.259 119.852 120.200 -0.148 0.000 2.106 129 E HA -0.046 4.305 4.350 0.001 0.000 0.192 129 E C 2.173 178.689 176.600 -0.139 0.000 0.984 129 E CA 1.094 57.391 56.400 -0.173 0.000 0.806 129 E CB -0.879 28.723 29.700 -0.164 0.000 0.750 129 E HN 0.569 nan 8.360 nan 0.000 0.458 130 G N 1.011 109.753 108.800 -0.097 0.000 2.422 130 G HA2 -0.293 3.668 3.960 0.001 0.000 0.218 130 G HA3 -0.293 3.668 3.960 0.001 0.000 0.218 130 G C 1.374 176.209 174.900 -0.109 0.000 1.146 130 G CA 0.790 45.843 45.100 -0.079 0.000 0.769 130 G HN 0.186 nan 8.290 nan 0.000 0.547 131 K N -0.197 120.137 120.400 -0.109 0.000 2.103 131 K HA 0.148 4.468 4.320 0.001 0.000 0.204 131 K C 2.371 178.787 176.600 -0.308 0.000 1.052 131 K CA 0.576 56.766 56.287 -0.162 0.000 0.945 131 K CB -0.162 32.313 32.500 -0.041 0.000 0.722 131 K HN 0.292 nan 8.250 nan 0.000 0.443 132 I N 1.106 121.529 120.570 -0.245 0.000 2.286 132 I HA -0.266 3.905 4.170 0.001 0.000 0.248 132 I C 2.261 178.241 176.117 -0.229 0.000 1.115 132 I CA 0.656 61.808 61.300 -0.246 0.000 1.392 132 I CB -0.149 37.728 38.000 -0.205 0.000 1.065 132 I HN 0.134 nan 8.210 nan 0.000 0.418 133 L N 1.174 122.265 121.223 -0.220 0.000 2.056 133 L HA -0.110 4.231 4.340 0.001 0.000 0.207 133 L C 2.541 179.248 176.870 -0.273 0.000 1.078 133 L CA 2.121 56.822 54.840 -0.231 0.000 0.749 133 L CB -0.835 41.106 42.059 -0.197 0.000 0.901 133 L HN 0.157 nan 8.230 nan 0.000 0.433 134 A N 0.394 123.030 122.820 -0.308 0.000 1.902 134 A HA -0.188 4.133 4.320 0.001 0.000 0.217 134 A C 2.272 179.590 177.584 -0.443 0.000 1.181 134 A CA 2.192 54.012 52.037 -0.361 0.000 0.623 134 A CB -1.077 17.642 19.000 -0.468 0.000 0.818 134 A HN 0.716 nan 8.150 nan 0.000 0.443 135 I N -3.291 116.944 120.570 -0.557 0.000 2.406 135 I HA -0.083 4.087 4.170 0.001 0.000 0.249 135 I C 2.177 178.148 176.117 -0.242 0.000 1.122 135 I CA 1.760 62.773 61.300 -0.479 0.000 1.431 135 I CB -0.580 37.059 38.000 -0.600 0.000 1.087 135 I HN 0.090 nan 8.210 nan 0.000 0.424 136 S N 1.162 116.775 115.700 -0.144 0.000 2.368 136 S HA -0.227 4.244 4.470 0.001 0.000 0.225 136 S C 1.665 176.219 174.600 -0.076 0.000 1.030 136 S CA 1.996 60.186 58.200 -0.016 0.000 0.999 136 S CB -0.549 62.633 63.200 -0.030 0.000 0.844 136 S HN 0.602 nan 8.310 nan 0.000 0.459 137 D N 1.188 121.508 120.400 -0.134 0.000 2.104 137 D HA -0.111 4.530 4.640 0.001 0.000 0.194 137 D C 1.905 178.232 176.300 0.044 0.000 0.994 137 D CA 1.158 55.135 54.000 -0.039 0.000 0.830 137 D CB -0.015 40.736 40.800 -0.082 0.000 0.959 137 D HN 0.077 nan 8.370 nan 0.000 0.452 138 K N 0.015 120.394 120.400 -0.034 0.000 2.155 138 K HA 0.006 4.327 4.320 0.001 0.000 0.203 138 K C 2.239 178.830 176.600 -0.015 0.000 1.052 138 K CA 0.225 56.497 56.287 -0.024 0.000 0.948 138 K CB -0.550 31.904 32.500 -0.076 0.000 0.728 138 K HN 0.161 nan 8.250 nan 0.000 0.448 139 V N 1.756 121.648 119.914 -0.036 0.000 2.343 139 V HA -0.243 3.878 4.120 0.001 0.000 0.247 139 V C 2.133 178.343 176.094 0.193 0.000 1.051 139 V CA 2.058 64.379 62.300 0.036 0.000 1.036 139 V CB -0.462 31.383 31.823 0.036 0.000 0.654 139 V HN 0.285 nan 8.190 nan 0.000 0.451 140 D N -0.161 120.312 120.400 0.122 0.000 2.104 140 D HA -0.187 4.454 4.640 0.001 0.000 0.194 140 D C 1.953 178.385 176.300 0.220 0.000 0.994 140 D CA 1.223 55.318 54.000 0.159 0.000 0.830 140 D CB -0.178 40.713 40.800 0.151 0.000 0.959 140 D HN 0.258 nan 8.370 nan 0.000 0.452 141 L N 0.059 121.396 121.223 0.190 0.000 2.042 141 L HA -0.070 4.270 4.340 0.001 0.000 0.210 141 L C 2.209 179.196 176.870 0.196 0.000 1.076 141 L CA 1.371 56.312 54.840 0.169 0.000 0.749 141 L CB -0.814 41.316 42.059 0.119 0.000 0.893 141 L HN 0.206 nan 8.230 nan 0.000 0.432 142 L N -1.943 119.380 121.223 0.166 0.000 2.046 142 L HA -0.227 4.113 4.340 0.001 0.000 0.208 142 L C 2.218 179.227 176.870 0.232 0.000 1.077 142 L CA 1.678 56.604 54.840 0.143 0.000 0.747 142 L CB -0.591 41.473 42.059 0.008 0.000 0.896 142 L HN 0.266 nan 8.230 nan 0.000 0.432 143 Y N 0.303 120.719 120.300 0.195 0.000 2.181 143 Y HA -0.225 4.326 4.550 0.001 0.000 0.288 143 Y C 2.537 178.583 175.900 0.243 0.000 1.146 143 Y CA 1.901 60.136 58.100 0.226 0.000 1.164 143 Y CB -0.250 38.285 38.460 0.124 0.000 0.982 143 Y HN 0.308 nan 8.280 nan 0.000 0.515 144 E N -0.544 119.836 120.200 0.299 0.000 2.051 144 E HA -0.206 4.145 4.350 0.001 0.000 0.192 144 E C 2.346 179.089 176.600 0.239 0.000 0.991 144 E CA 1.730 58.262 56.400 0.221 0.000 0.799 144 E CB -0.251 29.555 29.700 0.176 0.000 0.748 144 E HN 0.489 nan 8.360 nan 0.000 0.449 145 S N 0.589 116.472 115.700 0.305 0.000 2.371 145 S HA -0.151 4.320 4.470 0.001 0.000 0.224 145 S C 1.946 176.697 174.600 0.252 0.000 1.029 145 S CA 0.473 58.877 58.200 0.339 0.000 0.978 145 S CB -0.548 62.932 63.200 0.467 0.000 0.833 145 S HN 0.295 nan 8.310 nan 0.000 0.466 146 F N 3.415 123.467 119.950 0.170 0.000 2.095 146 F HA 0.045 4.572 4.527 0.001 0.000 0.298 146 F C 2.399 178.205 175.800 0.009 0.000 1.104 146 F CA 1.374 59.406 58.000 0.055 0.000 1.232 146 F CB -1.053 37.953 39.000 0.010 0.000 0.987 146 F HN 0.289 nan 8.300 nan 0.000 0.475 147 G N -0.068 108.792 108.800 0.100 0.000 2.446 147 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 147 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 147 G C 1.568 176.394 174.900 -0.123 0.000 1.168 147 G CA 0.953 46.053 45.100 -0.001 0.000 0.771 147 G HN 0.349 nan 8.290 nan 0.000 0.551 148 E N 0.497 120.597 120.200 -0.167 0.000 2.051 148 E HA -0.065 4.286 4.350 0.001 0.000 0.192 148 E C 2.651 179.133 176.600 -0.196 0.000 0.991 148 E CA 0.545 56.774 56.400 -0.284 0.000 0.799 148 E CB -0.288 28.903 29.700 -0.848 0.000 0.748 148 E HN 0.536 nan 8.360 nan 0.000 0.449 149 I N 1.040 121.489 120.570 -0.202 0.000 2.226 149 I HA -0.295 3.876 4.170 0.001 0.000 0.245 149 I C 2.795 178.769 176.117 -0.238 0.000 1.100 149 I CA 1.202 62.403 61.300 -0.166 0.000 1.374 149 I CB -0.279 37.611 38.000 -0.183 0.000 1.057 149 I HN 0.117 nan 8.210 nan 0.000 0.413 150 Q N 1.148 120.705 119.800 -0.405 0.000 2.170 150 Q HA -0.192 4.149 4.340 0.001 0.000 0.203 150 Q C 1.624 177.491 176.000 -0.220 0.000 0.976 150 Q CA 1.301 56.864 55.803 -0.399 0.000 0.858 150 Q CB 0.139 28.519 28.738 -0.596 0.000 0.907 150 Q HN 0.449 nan 8.270 nan 0.000 0.433 151 K N -1.029 119.268 120.400 -0.173 0.000 2.505 151 K HA 0.075 4.396 4.320 0.001 0.000 0.192 151 K C 0.651 177.182 176.600 -0.115 0.000 1.025 151 K CA 0.468 56.651 56.287 -0.172 0.000 1.086 151 K CB 0.408 32.801 32.500 -0.178 0.000 0.840 151 K HN 0.377 nan 8.250 nan 0.000 0.514 152 G N 1.978 110.762 108.800 -0.027 0.000 2.136 152 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 152 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 152 G C -0.218 174.811 174.900 0.215 0.000 0.989 152 G CA -0.281 44.854 45.100 0.058 0.000 0.682 152 G HN 0.393 nan 8.290 nan 0.000 0.522 153 N N 1.141 119.994 118.700 0.255 0.000 2.440 153 N HA 0.187 4.928 4.740 0.001 0.000 0.265 153 N C -0.211 175.423 175.510 0.207 0.000 1.239 153 N CA -0.566 52.647 53.050 0.272 0.000 0.909 153 N CB 1.313 39.841 38.487 0.068 0.000 1.066 153 N HN 0.227 nan 8.380 nan 0.000 0.474 154 P HA 0.033 nan 4.420 nan 0.000 0.235 154 P C -0.409 176.977 177.300 0.143 0.000 1.177 154 P CA 0.343 63.517 63.100 0.124 0.000 0.785 154 P CB 0.372 32.109 31.700 0.063 0.000 0.885 155 E N 1.556 121.886 120.200 0.217 0.000 2.614 155 E HA -0.101 4.250 4.350 0.001 0.000 0.245 155 E C 0.881 177.579 176.600 0.163 0.000 1.039 155 E CA 0.256 56.767 56.400 0.186 0.000 0.948 155 E CB -0.233 29.620 29.700 0.256 0.000 0.937 155 E HN 0.143 nan 8.360 nan 0.000 0.498 156 N N 3.052 121.793 118.700 0.069 0.000 2.272 156 N HA -0.189 4.551 4.740 0.001 0.000 0.185 156 N C 1.572 177.087 175.510 0.007 0.000 1.014 156 N CA 0.462 53.543 53.050 0.052 0.000 0.870 156 N CB -0.102 38.402 38.487 0.027 0.000 0.975 156 N HN 0.498 nan 8.380 nan 0.000 0.433 157 I N -0.189 120.320 120.570 -0.102 0.000 2.229 157 I HA -0.305 3.866 4.170 0.001 0.000 0.250 157 I C 1.180 177.154 176.117 -0.239 0.000 1.096 157 I CA 1.423 62.586 61.300 -0.229 0.000 1.358 157 I CB -0.323 37.438 38.000 -0.400 0.000 1.047 157 I HN 0.124 nan 8.210 nan 0.000 0.422 158 F N -0.663 119.331 119.950 0.074 0.000 2.234 158 F HA -0.122 4.406 4.527 0.002 0.000 0.299 158 F C 2.385 178.260 175.800 0.125 0.000 1.087 158 F CA 1.265 59.324 58.000 0.098 0.000 1.340 158 F CB -1.117 37.934 39.000 0.086 0.000 1.031 158 F HN -0.101 nan 8.300 nan 0.000 0.500 159 V N -0.145 119.904 119.914 0.225 0.000 2.427 159 V HA -0.234 3.886 4.120 0.001 0.000 0.248 159 V C 2.073 178.282 176.094 0.192 0.000 1.051 159 V CA 1.797 64.203 62.300 0.177 0.000 1.048 159 V CB -0.637 31.244 31.823 0.097 0.000 0.666 159 V HN 0.303 nan 8.190 nan 0.000 0.456 160 E N 0.085 120.357 120.200 0.119 0.000 2.077 160 E HA -0.168 4.183 4.350 0.001 0.000 0.193 160 E C 2.182 178.849 176.600 0.111 0.000 0.989 160 E CA 1.400 57.854 56.400 0.091 0.000 0.800 160 E CB -0.179 29.540 29.700 0.032 0.000 0.746 160 E HN 0.549 nan 8.360 nan 0.000 0.452 161 I N 0.293 120.936 120.570 0.122 0.000 2.202 161 I HA -0.276 3.895 4.170 0.001 0.000 0.242 161 I C 2.401 178.630 176.117 0.187 0.000 1.091 161 I CA 1.044 62.425 61.300 0.134 0.000 1.368 161 I CB -0.271 37.817 38.000 0.147 0.000 1.058 161 I HN 0.144 nan 8.210 nan 0.000 0.410 162 Y N 1.704 122.087 120.300 0.139 0.000 2.114 162 Y HA -0.334 4.217 4.550 0.001 0.000 0.282 162 Y C 2.779 178.742 175.900 0.105 0.000 1.165 162 Y CA 2.077 60.262 58.100 0.141 0.000 1.148 162 Y CB -0.354 38.205 38.460 0.166 0.000 0.972 162 Y HN 0.052 nan 8.280 nan 0.000 0.504 163 S N 0.170 116.015 115.700 0.242 0.000 2.370 163 S HA -0.232 4.239 4.470 0.001 0.000 0.226 163 S C 1.952 176.569 174.600 0.028 0.000 1.033 163 S CA 1.401 59.676 58.200 0.124 0.000 1.011 163 S CB -0.449 62.841 63.200 0.150 0.000 0.852 163 S HN 0.571 nan 8.310 nan 0.000 0.457 164 E N 1.730 121.956 120.200 0.042 0.000 2.072 164 E HA -0.100 4.250 4.350 0.001 0.000 0.191 164 E C 2.176 178.783 176.600 0.010 0.000 0.985 164 E CA 1.267 57.686 56.400 0.031 0.000 0.801 164 E CB -0.347 29.377 29.700 0.040 0.000 0.750 164 E HN 0.405 nan 8.360 nan 0.000 0.452 165 A N 1.347 124.159 122.820 -0.013 0.000 1.877 165 A HA -0.162 4.159 4.320 0.001 0.000 0.216 165 A C 2.293 179.829 177.584 -0.079 0.000 1.186 165 A CA 1.491 53.506 52.037 -0.037 0.000 0.620 165 A CB -0.798 18.182 19.000 -0.034 0.000 0.822 165 A HN 0.339 nan 8.150 nan 0.000 0.443 166 L N -0.180 120.943 121.223 -0.167 0.000 2.017 166 L HA -0.085 4.256 4.340 0.001 0.000 0.208 166 L C 2.737 179.613 176.870 0.010 0.000 1.073 166 L CA 2.218 56.980 54.840 -0.130 0.000 0.745 166 L CB -0.827 41.076 42.059 -0.259 0.000 0.894 166 L HN 0.363 nan 8.230 nan 0.000 0.432 167 A N -1.818 121.010 122.820 0.015 0.000 1.908 167 A HA -0.223 4.098 4.320 0.001 0.000 0.218 167 A C 2.271 179.926 177.584 0.119 0.000 1.181 167 A CA 2.380 54.461 52.037 0.075 0.000 0.627 167 A CB -1.174 17.855 19.000 0.048 0.000 0.818 167 A HN 0.516 nan 8.150 nan 0.000 0.445 168 T N 0.111 114.717 114.554 0.087 0.000 2.777 168 T HA -0.043 4.307 4.350 0.001 0.000 0.266 168 T C 1.776 176.595 174.700 0.197 0.000 1.040 168 T CA 1.366 63.541 62.100 0.126 0.000 1.141 168 T CB -0.381 68.548 68.868 0.103 0.000 0.868 168 T HN 0.419 nan 8.240 nan 0.000 0.444 169 I N 0.048 120.682 120.570 0.107 0.000 2.208 169 I HA -0.211 3.960 4.170 0.001 0.000 0.245 169 I C 2.198 178.422 176.117 0.178 0.000 1.097 169 I CA 1.445 62.787 61.300 0.071 0.000 1.363 169 I CB -0.343 37.603 38.000 -0.089 0.000 1.051 169 I HN 0.204 nan 8.210 nan 0.000 0.413 170 Y N 1.757 122.093 120.300 0.059 0.000 2.403 170 Y HA -0.219 4.332 4.550 0.001 0.000 0.291 170 Y C 2.210 178.123 175.900 0.022 0.000 1.143 170 Y CA 1.410 59.541 58.100 0.051 0.000 1.257 170 Y CB -0.259 38.223 38.460 0.038 0.000 0.984 170 Y HN 0.243 nan 8.280 nan 0.000 0.550 171 E N -1.619 118.593 120.200 0.020 0.000 2.409 171 E HA -0.183 4.168 4.350 0.001 0.000 0.198 171 E C 0.245 176.614 176.600 -0.385 0.000 1.024 171 E CA 0.679 56.966 56.400 -0.188 0.000 0.861 171 E CB -0.126 29.448 29.700 -0.210 0.000 0.788 171 E HN 0.574 nan 8.360 nan 0.000 0.521 172 Y N 0.328 120.539 120.300 -0.148 0.000 2.658 172 Y HA 0.158 4.709 4.550 0.001 0.000 0.276 172 Y C 1.504 177.294 175.900 -0.184 0.000 1.167 172 Y CA -0.473 57.532 58.100 -0.158 0.000 1.230 172 Y CB 0.133 38.496 38.460 -0.160 0.000 1.144 172 Y HN -0.010 nan 8.280 nan 0.000 0.529 173 R N 0.488 120.887 120.500 -0.168 0.000 2.303 173 R HA -0.103 4.238 4.340 0.001 0.000 0.225 173 R C 0.598 176.820 176.300 -0.131 0.000 1.114 173 R CA 0.735 56.710 56.100 -0.208 0.000 1.007 173 R CB -0.505 29.502 30.300 -0.488 0.000 0.861 173 R HN 0.292 nan 8.270 nan 0.000 0.471 177 S N 0.450 116.123 115.700 -0.045 0.000 2.365 177 S HA -0.173 4.298 4.470 0.001 0.000 0.225 177 S C 1.822 176.392 174.600 -0.050 0.000 1.039 177 S CA 1.993 60.125 58.200 -0.113 0.000 1.033 177 S CB -0.337 62.516 63.200 -0.579 0.000 0.887 177 S HN 0.496 nan 8.310 nan 0.000 0.447 178 V N 1.345 121.200 119.914 -0.099 0.000 2.453 178 V HA -0.132 3.989 4.120 0.001 0.000 0.247 178 V C 2.457 178.664 176.094 0.188 0.000 1.048 178 V CA 1.679 63.999 62.300 0.034 0.000 1.049 178 V CB -0.649 31.162 31.823 -0.020 0.000 0.672 178 V HN 0.457 nan 8.190 nan 0.000 0.457 179 K N -0.652 119.827 120.400 0.131 0.000 2.044 179 K HA -0.273 4.048 4.320 0.001 0.000 0.210 179 K C 2.107 178.818 176.600 0.186 0.000 1.049 179 K CA 2.179 58.547 56.287 0.135 0.000 0.927 179 K CB -0.804 31.755 32.500 0.099 0.000 0.713 179 K HN 0.727 nan 8.250 nan 0.000 0.443 180 Y N -0.501 119.902 120.300 0.172 0.000 2.163 180 Y HA -0.099 4.452 4.550 0.001 0.000 0.288 180 Y C 1.969 178.033 175.900 0.273 0.000 1.136 180 Y CA 2.116 60.351 58.100 0.225 0.000 1.147 180 Y CB -0.567 38.071 38.460 0.296 0.000 0.987 180 Y HN 0.293 nan 8.280 nan 0.000 0.509 181 F N 0.476 120.642 119.950 0.360 0.000 2.065 181 F HA -0.304 4.224 4.527 0.002 0.000 0.298 181 F C 1.874 177.726 175.800 0.087 0.000 1.112 181 F CA 2.122 60.291 58.000 0.281 0.000 1.212 181 F CB -0.709 38.479 39.000 0.313 0.000 0.975 181 F HN 0.044 nan 8.300 nan 0.000 0.476 182 L N -0.034 121.228 121.223 0.064 0.000 2.141 182 L HA -0.182 4.159 4.340 0.001 0.000 0.209 182 L C 2.534 179.320 176.870 -0.139 0.000 1.094 182 L CA 1.605 56.411 54.840 -0.057 0.000 0.763 182 L CB -0.715 41.424 42.059 0.134 0.000 0.908 182 L HN 0.142 nan 8.230 nan 0.000 0.437 183 K N -0.466 119.856 120.400 -0.130 0.000 2.116 183 K HA -0.106 4.215 4.320 0.001 0.000 0.203 183 K C 1.786 178.231 176.600 -0.258 0.000 1.052 183 K CA 1.002 57.192 56.287 -0.162 0.000 0.952 183 K CB 0.366 32.789 32.500 -0.129 0.000 0.729 183 K HN 0.176 nan 8.250 nan 0.000 0.446 184 E N -0.373 119.577 120.200 -0.417 0.000 2.332 184 E HA 0.098 4.448 4.350 0.001 0.000 0.202 184 E C 1.961 178.367 176.600 -0.323 0.000 0.877 184 E CA 0.342 56.480 56.400 -0.436 0.000 0.979 184 E CB 0.337 29.535 29.700 -0.838 0.000 0.969 184 E HN 0.258 nan 8.360 nan 0.000 0.495 185 I N 0.692 121.041 120.570 -0.369 0.000 2.385 185 I HA -0.112 4.058 4.170 0.001 0.000 0.244 185 I C 2.372 178.239 176.117 -0.416 0.000 1.089 185 I CA 0.267 61.390 61.300 -0.296 0.000 1.410 185 I CB -0.081 37.829 38.000 -0.151 0.000 1.117 185 I HN 0.021 nan 8.210 nan 0.000 0.429 186 L N 2.396 123.182 121.223 -0.729 0.000 2.013 186 L HA -0.119 4.221 4.340 0.001 0.000 0.212 186 L C -0.538 176.153 176.870 -0.298 0.000 1.073 186 L CA 2.478 56.970 54.840 -0.580 0.000 0.753 186 L CB -1.640 40.053 42.059 -0.610 0.000 0.890 186 L HN 0.072 nan 8.230 nan 0.000 0.432 187 P HA -0.073 nan 4.420 nan 0.000 0.218 187 P C 0.194 177.423 177.300 -0.118 0.000 1.149 187 P CA 0.899 63.912 63.100 -0.144 0.000 0.817 187 P CB -0.137 31.489 31.700 -0.124 0.000 0.785 191 A N -0.259 122.569 122.820 0.014 0.000 2.251 191 A HA 0.135 4.456 4.320 0.001 0.000 0.209 191 A C 0.798 178.411 177.584 0.047 0.000 1.187 191 A CA 0.235 52.284 52.037 0.020 0.000 0.823 191 A CB -0.125 18.876 19.000 0.000 0.000 0.846 191 A HN 0.211 nan 8.150 nan 0.000 0.486 192 E N 1.187 121.445 120.200 0.097 0.000 2.415 192 E HA 0.009 4.360 4.350 0.001 0.000 0.262 192 E C -0.199 176.442 176.600 0.067 0.000 1.038 192 E CA 0.010 56.482 56.400 0.120 0.000 0.921 192 E CB 0.446 30.302 29.700 0.260 0.000 0.950 192 E HN 0.257 nan 8.360 nan 0.000 0.438 193 K N 0.425 120.849 120.400 0.040 0.000 2.466 193 K HA -0.042 4.279 4.320 0.001 0.000 0.278 193 K C 0.870 177.464 176.600 -0.010 0.000 1.048 193 K CA 1.181 57.474 56.287 0.010 0.000 1.088 193 K CB -0.083 32.418 32.500 0.002 0.000 0.884 193 K HN 0.800 nan 8.250 nan 0.000 0.478 194 G N 3.632 112.423 108.800 -0.014 0.000 2.194 194 G HA2 -0.222 3.739 3.960 0.001 0.000 0.236 194 G HA3 -0.222 3.739 3.960 0.001 0.000 0.236 194 G C 0.721 175.598 174.900 -0.037 0.000 0.987 194 G CA -0.042 45.039 45.100 -0.032 0.000 0.635 194 G HN 0.586 nan 8.290 nan 0.000 0.520 195 I N 2.516 123.075 120.570 -0.018 0.000 2.614 195 I HA -0.074 4.097 4.170 0.001 0.000 0.258 195 I C 2.771 178.881 176.117 -0.011 0.000 1.189 195 I CA 2.011 63.304 61.300 -0.013 0.000 1.462 195 I CB -0.775 37.264 38.000 0.065 0.000 1.092 195 I HN 0.646 nan 8.210 nan 0.000 0.442 196 E N 2.040 122.236 120.200 -0.006 0.000 2.204 196 E HA -0.242 4.108 4.350 0.001 0.000 0.195 196 E C 1.505 178.097 176.600 -0.013 0.000 0.990 196 E CA 1.192 57.588 56.400 -0.007 0.000 0.821 196 E CB -0.462 29.236 29.700 -0.004 0.000 0.750 196 E HN 0.444 nan 8.360 nan 0.000 0.477 197 K N 1.150 121.537 120.400 -0.021 0.000 2.486 197 K HA 0.016 4.336 4.320 0.001 0.000 0.194 197 K C 1.234 177.818 176.600 -0.026 0.000 1.033 197 K CA 0.961 57.234 56.287 -0.022 0.000 1.004 197 K CB 0.085 32.570 32.500 -0.025 0.000 0.798 197 K HN 0.386 nan 8.250 nan 0.000 0.495 198 T N -2.345 112.189 114.554 -0.034 0.000 2.892 198 T HA 0.212 4.563 4.350 0.001 0.000 0.280 198 T C 0.791 175.473 174.700 -0.030 0.000 1.004 198 T CA -0.772 61.303 62.100 -0.041 0.000 0.950 198 T CB 1.292 70.115 68.868 -0.075 0.000 1.309 198 T HN -0.040 nan 8.240 nan 0.000 0.592 199 E N -0.257 119.924 120.200 -0.032 0.000 2.474 199 E HA 0.240 4.591 4.350 0.001 0.000 0.195 199 E C 1.835 178.423 176.600 -0.021 0.000 1.039 199 E CA -0.151 56.240 56.400 -0.016 0.000 0.881 199 E CB -0.079 29.621 29.700 -0.001 0.000 0.970 199 E HN 0.483 nan 8.360 nan 0.000 0.486 200 L N 1.033 122.215 121.223 -0.068 0.000 2.012 200 L HA -0.134 4.207 4.340 0.001 0.000 0.210 200 L C -0.613 176.264 176.870 0.010 0.000 1.073 200 L CA 1.542 56.322 54.840 -0.100 0.000 0.748 200 L CB -1.740 40.178 42.059 -0.235 0.000 0.891 200 L HN 0.098 nan 8.230 nan 0.000 0.431 201 P HA -0.234 nan 4.420 nan 0.000 0.215 201 P C 1.520 178.835 177.300 0.025 0.000 1.163 201 P CA 1.356 64.469 63.100 0.021 0.000 0.894 201 P CB 0.031 31.737 31.700 0.010 0.000 0.791 202 Q N -0.265 119.546 119.800 0.018 0.000 2.050 202 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 202 Q C 2.057 178.074 176.000 0.029 0.000 0.980 202 Q CA 1.701 57.515 55.803 0.018 0.000 0.840 202 Q CB -1.310 27.436 28.738 0.013 0.000 0.898 202 Q HN 0.166 nan 8.270 nan 0.000 0.424 203 L N -0.456 120.798 121.223 0.051 0.000 2.046 203 L HA -0.173 4.168 4.340 0.001 0.000 0.208 203 L C 2.304 179.225 176.870 0.085 0.000 1.077 203 L CA 1.649 56.536 54.840 0.079 0.000 0.747 203 L CB -0.839 41.300 42.059 0.134 0.000 0.896 203 L HN 0.246 nan 8.230 nan 0.000 0.432 204 T N -1.142 113.481 114.554 0.114 0.000 2.746 204 T HA -0.174 4.177 4.350 0.001 0.000 0.267 204 T C 1.911 176.614 174.700 0.004 0.000 1.039 204 T CA 1.919 64.077 62.100 0.097 0.000 1.142 204 T CB -0.334 68.612 68.868 0.128 0.000 0.866 204 T HN 0.363 nan 8.240 nan 0.000 0.444 205 T N 2.163 116.717 114.554 0.001 0.000 2.746 205 T HA -0.101 4.250 4.350 0.001 0.000 0.267 205 T C 1.942 176.611 174.700 -0.052 0.000 1.039 205 T CA 1.238 63.322 62.100 -0.027 0.000 1.142 205 T CB -0.288 68.573 68.868 -0.012 0.000 0.866 205 T HN 0.544 nan 8.240 nan 0.000 0.444 206 E N 0.502 120.682 120.200 -0.033 0.000 2.077 206 E HA -0.056 4.295 4.350 0.001 0.000 0.193 206 E C 2.154 178.703 176.600 -0.086 0.000 0.989 206 E CA 0.964 57.340 56.400 -0.040 0.000 0.800 206 E CB -0.262 29.431 29.700 -0.011 0.000 0.746 206 E HN 0.476 nan 8.360 nan 0.000 0.452 207 I N 0.798 121.306 120.570 -0.104 0.000 2.353 207 I HA -0.161 4.010 4.170 0.001 0.000 0.248 207 I C 2.243 178.079 176.117 -0.467 0.000 1.119 207 I CA 1.280 62.473 61.300 -0.178 0.000 1.417 207 I CB -0.072 37.868 38.000 -0.100 0.000 1.078 207 I HN 0.123 nan 8.210 nan 0.000 0.421 208 T N -3.757 110.503 114.554 -0.491 0.000 3.206 208 T HA 0.168 4.519 4.350 0.001 0.000 0.253 208 T C 0.974 175.378 174.700 -0.494 0.000 1.042 208 T CA 0.584 62.161 62.100 -0.871 0.000 0.931 208 T CB -0.278 68.365 68.868 -0.375 0.000 1.029 208 T HN 0.470 nan 8.240 nan 0.000 0.564 209 T N -3.720 110.663 114.554 -0.285 0.000 3.608 209 T HA 0.411 4.762 4.350 0.001 0.000 0.293 209 T C 1.094 175.776 174.700 -0.029 0.000 0.933 209 T CA 0.411 62.466 62.100 -0.076 0.000 1.081 209 T CB -0.319 68.525 68.868 -0.041 0.000 1.166 209 T HN 0.604 nan 8.240 nan 0.000 0.500 210 K N 0.000 120.369 120.400 -0.052 0.000 2.780 210 K HA 0.000 4.321 4.320 0.001 0.000 0.191 210 K CA 0.000 56.276 56.287 -0.017 0.000 0.838 210 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543