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 1vi5_1_B DATA FIRST_RESID 4 DATA SEQUENCE KEYEYLVPPD DYLAAGVHIG TQIKTGDXKK FIFKVRQDGL YVLDIRKLDE DATA SEQUENCE RIRVAAKFLS RYEPSKILLV AARQYAHKPV QXFSKVVGSD YIVGRFIPGT DATA SEQUENCE LTNPXLSEYR EPEVVFVNDP AIDKQAVSEA TAVGIPVVAL CDSNNSSADV DATA SEQUENCE DLVIPTNNKG RRALAIVYWL LAREIAKIRG QDFTYSIEDF EAELE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.594 176.600 -0.010 0.000 0.988 4 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 4 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 5 E N 1.576 121.768 120.200 -0.012 0.000 2.442 5 E HA -0.075 4.275 4.350 -0.000 0.000 0.260 5 E C -0.753 175.818 176.600 -0.048 0.000 1.148 5 E CA 0.219 56.615 56.400 -0.006 0.000 0.976 5 E CB 0.243 29.943 29.700 -0.000 0.000 0.967 5 E HN 0.436 nan 8.360 nan 0.000 0.454 6 Y N 0.898 121.085 120.300 -0.190 0.000 2.304 6 Y HA 0.066 4.616 4.550 -0.000 0.000 0.328 6 Y C 0.329 175.981 175.900 -0.414 0.000 1.123 6 Y CA -0.169 57.738 58.100 -0.322 0.000 1.218 6 Y CB 0.927 39.109 38.460 -0.464 0.000 1.207 6 Y HN 0.220 nan 8.280 nan 0.000 0.495 7 E N 6.118 125.791 120.200 -0.878 0.000 2.055 7 E HA 0.106 4.456 4.350 -0.000 0.000 0.274 7 E C -1.564 174.796 176.600 -0.400 0.000 0.949 7 E CA -0.312 55.800 56.400 -0.481 0.000 0.775 7 E CB 0.105 29.602 29.700 -0.337 0.000 1.097 7 E HN 0.630 nan 8.360 nan 0.000 0.404 8 Y N 2.434 122.815 120.300 0.136 0.000 2.300 8 Y HA 0.070 4.620 4.550 -0.000 0.000 0.328 8 Y C 1.767 177.769 175.900 0.170 0.000 1.270 8 Y CA -0.323 57.957 58.100 0.301 0.000 1.352 8 Y CB 0.706 39.383 38.460 0.363 0.000 1.286 8 Y HN 0.442 nan 8.280 nan 0.000 0.536 9 L N 1.087 122.543 121.223 0.389 0.000 2.093 9 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 9 L C 0.173 177.120 176.870 0.129 0.000 1.085 9 L CA 0.697 55.651 54.840 0.189 0.000 0.755 9 L CB -0.375 41.782 42.059 0.163 0.000 0.904 9 L HN 0.492 nan 8.230 nan 0.000 0.435 10 V N -5.902 114.078 119.914 0.110 0.000 3.130 10 V HA 0.537 4.657 4.120 -0.000 0.000 0.310 10 V C -2.727 173.384 176.094 0.029 0.000 1.158 10 V CA -2.690 59.623 62.300 0.021 0.000 1.029 10 V CB 1.107 32.873 31.823 -0.095 0.000 1.057 10 V HN -0.205 nan 8.190 nan 0.000 0.436 11 P HA 0.169 nan 4.420 nan 0.000 0.262 11 P C -1.950 175.308 177.300 -0.071 0.000 1.182 11 P CA -0.737 62.377 63.100 0.022 0.000 0.761 11 P CB 0.198 31.902 31.700 0.006 0.000 0.795 12 P HA -0.256 nan 4.420 nan 0.000 0.217 12 P C 0.810 178.032 177.300 -0.130 0.000 1.148 12 P CA 1.500 64.426 63.100 -0.290 0.000 0.828 12 P CB 0.132 31.515 31.700 -0.529 0.000 0.783 13 D N -0.018 120.328 120.400 -0.090 0.000 2.178 13 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 13 D C 1.563 177.829 176.300 -0.057 0.000 0.980 13 D CA 0.972 54.932 54.000 -0.066 0.000 0.842 13 D CB -0.450 40.323 40.800 -0.045 0.000 0.948 13 D HN 0.157 nan 8.370 nan 0.000 0.472 14 D N -0.294 120.053 120.400 -0.089 0.000 2.117 14 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 14 D C 1.988 178.232 176.300 -0.093 0.000 0.987 14 D CA 0.744 54.672 54.000 -0.121 0.000 0.829 14 D CB -0.387 40.301 40.800 -0.188 0.000 0.961 14 D HN 0.292 nan 8.370 nan 0.000 0.460 15 Y N 1.170 121.417 120.300 -0.088 0.000 2.070 15 Y HA -0.123 4.427 4.550 -0.000 0.000 0.280 15 Y C 2.552 178.446 175.900 -0.010 0.000 1.148 15 Y CA 0.828 58.889 58.100 -0.065 0.000 1.125 15 Y CB -0.758 37.617 38.460 -0.142 0.000 0.975 15 Y HN -0.052 nan 8.280 nan 0.000 0.492 16 L N -0.955 120.340 121.223 0.120 0.000 2.127 16 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 16 L C 2.496 179.460 176.870 0.157 0.000 1.089 16 L CA 1.135 56.028 54.840 0.090 0.000 0.757 16 L CB -0.985 40.981 42.059 -0.156 0.000 0.899 16 L HN 0.203 nan 8.230 nan 0.000 0.434 17 A N -0.187 122.670 122.820 0.062 0.000 2.172 17 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 17 A C 2.213 179.812 177.584 0.024 0.000 1.154 17 A CA 1.406 53.460 52.037 0.029 0.000 0.701 17 A CB -0.351 18.639 19.000 -0.017 0.000 0.789 17 A HN 0.403 nan 8.150 nan 0.000 0.465 18 A N -2.254 120.595 122.820 0.049 0.000 2.390 18 A HA 0.464 4.784 4.320 -0.000 0.000 0.232 18 A C 1.637 179.241 177.584 0.034 0.000 1.233 18 A CA 0.996 53.047 52.037 0.023 0.000 0.907 18 A CB -0.482 18.529 19.000 0.017 0.000 0.967 18 A HN 1.735 nan 8.150 nan 0.000 0.512 19 G N -0.243 108.601 108.800 0.073 0.000 2.153 19 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 19 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 19 G C 1.171 176.029 174.900 -0.070 0.000 0.994 19 G CA 0.925 45.991 45.100 -0.056 0.000 0.698 19 G HN 1.528 nan 8.290 nan 0.000 0.521 20 V N -1.734 118.231 119.914 0.084 0.000 2.688 20 V HA -0.114 4.006 4.120 -0.000 0.000 0.256 20 V C 2.216 178.332 176.094 0.037 0.000 1.084 20 V CA 2.739 65.078 62.300 0.065 0.000 1.103 20 V CB -1.016 30.884 31.823 0.129 0.000 0.688 20 V HN 0.924 nan 8.190 nan 0.000 0.480 21 H N -0.281 118.781 119.070 -0.012 0.000 2.525 21 H HA 0.366 4.922 4.556 -0.000 0.000 0.275 21 H C 0.984 176.328 175.328 0.026 0.000 0.984 21 H CA 0.215 56.255 56.048 -0.014 0.000 1.264 21 H CB -0.428 29.314 29.762 -0.034 0.000 1.432 21 H HN 0.467 nan 8.280 nan 0.000 0.549 22 I N 3.018 123.294 120.570 -0.489 0.000 2.329 22 I HA 0.186 4.356 4.170 -0.000 0.000 0.295 22 I C 0.966 177.030 176.117 -0.088 0.000 1.109 22 I CA -0.203 60.925 61.300 -0.285 0.000 1.297 22 I CB 0.772 38.562 38.000 -0.350 0.000 1.433 22 I HN 0.457 nan 8.210 nan 0.000 0.509 23 G N 4.608 113.415 108.800 0.012 0.000 2.574 23 G HA2 0.525 4.485 3.960 -0.000 0.000 0.248 23 G HA3 0.525 4.485 3.960 -0.000 0.000 0.248 23 G C 0.216 175.159 174.900 0.070 0.000 1.422 23 G CA -0.074 45.063 45.100 0.061 0.000 1.051 23 G HN 0.526 nan 8.290 nan 0.000 0.560 24 T N -3.302 111.321 114.554 0.116 0.000 2.898 24 T HA 0.329 4.679 4.350 -0.000 0.000 0.283 24 T C 0.837 175.629 174.700 0.154 0.000 1.059 24 T CA -0.430 61.731 62.100 0.102 0.000 0.958 24 T CB 1.163 70.082 68.868 0.085 0.000 1.594 24 T HN 0.297 nan 8.240 nan 0.000 0.598 25 Q N -0.378 119.488 119.800 0.109 0.000 2.360 25 Q HA 0.350 4.690 4.340 -0.000 0.000 0.202 25 Q C -0.089 176.057 176.000 0.244 0.000 0.915 25 Q CA 0.259 56.110 55.803 0.080 0.000 0.943 25 Q CB 0.033 28.784 28.738 0.022 0.000 1.064 25 Q HN 0.574 nan 8.270 nan 0.000 0.511 26 I N 1.252 121.990 120.570 0.279 0.000 2.646 26 I HA 0.312 4.482 4.170 -0.000 0.000 0.299 26 I C -0.379 175.799 176.117 0.102 0.000 1.036 26 I CA -0.826 60.606 61.300 0.220 0.000 1.074 26 I CB 2.077 40.137 38.000 0.100 0.000 1.258 26 I HN -0.109 nan 8.210 nan 0.000 0.430 27 K N 2.287 122.632 120.400 -0.091 0.000 2.495 27 K HA 0.792 5.112 4.320 -0.000 0.000 0.268 27 K C -1.056 175.451 176.600 -0.155 0.000 1.008 27 K CA -0.713 55.402 56.287 -0.287 0.000 0.882 27 K CB 2.259 34.261 32.500 -0.830 0.000 1.443 27 K HN 0.614 nan 8.250 nan 0.000 0.447 28 T N -2.932 111.547 114.554 -0.125 0.000 2.926 28 T HA 0.418 4.768 4.350 -0.000 0.000 0.289 28 T C 1.104 175.757 174.700 -0.079 0.000 1.054 28 T CA -0.431 61.626 62.100 -0.071 0.000 1.015 28 T CB 1.461 70.308 68.868 -0.034 0.000 1.167 28 T HN 0.674 nan 8.240 nan 0.000 0.526 29 G N 0.429 109.196 108.800 -0.055 0.000 2.442 29 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.219 29 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.219 29 G C 0.443 175.309 174.900 -0.056 0.000 1.141 29 G CA 0.458 45.523 45.100 -0.057 0.000 0.763 29 G HN 0.808 nan 8.290 nan 0.000 0.554 33 K N 0.601 120.816 120.400 -0.308 0.000 2.442 33 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 33 K C 0.998 177.302 176.600 -0.494 0.000 1.042 33 K CA 1.500 57.514 56.287 -0.454 0.000 0.958 33 K CB -0.145 31.958 32.500 -0.662 0.000 0.766 33 K HN -0.028 nan 8.250 nan 0.000 0.474 34 F N 1.164 121.105 119.950 -0.014 0.000 2.717 34 F HA 0.361 4.888 4.527 -0.000 0.000 0.297 34 F C 0.651 176.470 175.800 0.032 0.000 1.113 34 F CA -0.880 57.119 58.000 -0.002 0.000 1.319 34 F CB 0.226 39.215 39.000 -0.018 0.000 1.097 34 F HN -0.167 nan 8.300 nan 0.000 0.595 35 I N 0.769 121.436 120.570 0.162 0.000 2.396 35 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 35 I C 1.188 177.418 176.117 0.188 0.000 1.056 35 I CA -0.253 61.145 61.300 0.164 0.000 1.365 35 I CB 0.637 38.686 38.000 0.082 0.000 1.407 35 I HN 0.026 nan 8.210 nan 0.000 0.509 36 F N 7.679 127.675 119.950 0.077 0.000 2.163 36 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 36 F C 0.853 176.690 175.800 0.062 0.000 1.094 36 F CA 0.966 58.998 58.000 0.053 0.000 1.290 36 F CB 0.123 39.149 39.000 0.043 0.000 1.017 36 F HN 0.518 nan 8.300 nan 0.000 0.483 37 K N -1.919 118.510 120.400 0.048 0.000 2.809 37 K HA 0.449 4.769 4.320 -0.000 0.000 0.293 37 K C -2.038 174.621 176.600 0.099 0.000 1.061 37 K CA -0.723 55.533 56.287 -0.053 0.000 0.837 37 K CB 1.269 33.622 32.500 -0.245 0.000 1.524 37 K HN -0.185 nan 8.250 nan 0.000 0.370 38 V N 1.610 121.541 119.914 0.028 0.000 2.417 38 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 38 V C -0.661 175.381 176.094 -0.087 0.000 1.024 38 V CA -0.615 61.638 62.300 -0.079 0.000 0.861 38 V CB 1.155 32.853 31.823 -0.209 0.000 0.985 38 V HN 0.701 nan 8.190 nan 0.000 0.436 39 R N 4.248 124.697 120.500 -0.085 0.000 2.738 39 R HA 0.172 4.512 4.340 -0.000 0.000 0.268 39 R C 1.309 177.563 176.300 -0.078 0.000 1.062 39 R CA -0.145 55.926 56.100 -0.049 0.000 1.158 39 R CB 0.408 30.692 30.300 -0.027 0.000 1.046 39 R HN 0.825 nan 8.270 nan 0.000 0.493 40 Q N 1.132 120.904 119.800 -0.047 0.000 2.364 40 Q HA -0.235 4.105 4.340 -0.000 0.000 0.209 40 Q C 0.586 176.553 176.000 -0.054 0.000 0.977 40 Q CA 1.547 57.322 55.803 -0.046 0.000 0.885 40 Q CB -0.219 28.504 28.738 -0.026 0.000 0.941 40 Q HN 0.592 nan 8.270 nan 0.000 0.464 41 D N 0.744 121.110 120.400 -0.056 0.000 2.144 41 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 41 D C 1.215 177.464 176.300 -0.084 0.000 0.978 41 D CA 2.370 56.336 54.000 -0.055 0.000 0.833 41 D CB -0.138 40.636 40.800 -0.044 0.000 0.961 41 D HN 0.532 nan 8.370 nan 0.000 0.470 42 G N -0.833 107.883 108.800 -0.140 0.000 2.231 42 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.206 42 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.206 42 G C 0.249 174.960 174.900 -0.315 0.000 0.996 42 G CA 0.097 45.074 45.100 -0.206 0.000 0.645 42 G HN 0.310 nan 8.290 nan 0.000 0.498 43 L N 1.656 122.753 121.223 -0.210 0.000 2.360 43 L HA 0.466 4.806 4.340 -0.000 0.000 0.276 43 L C 0.606 177.355 176.870 -0.201 0.000 1.121 43 L CA -0.922 53.822 54.840 -0.159 0.000 0.845 43 L CB 0.302 42.327 42.059 -0.056 0.000 1.143 43 L HN 0.141 nan 8.230 nan 0.000 0.452 44 Y N 2.417 122.734 120.300 0.028 0.000 2.336 44 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 44 Y C 0.352 176.291 175.900 0.066 0.000 1.211 44 Y CA -0.261 57.865 58.100 0.044 0.000 1.346 44 Y CB 1.097 39.582 38.460 0.041 0.000 1.271 44 Y HN 0.162 nan 8.280 nan 0.000 0.538 45 V N 5.237 125.313 119.914 0.270 0.000 2.378 45 V HA 0.271 4.391 4.120 -0.000 0.000 0.288 45 V C -0.180 176.074 176.094 0.266 0.000 1.016 45 V CA -1.016 61.437 62.300 0.254 0.000 0.840 45 V CB 0.974 32.972 31.823 0.293 0.000 0.994 45 V HN 0.560 nan 8.190 nan 0.000 0.431 46 L N 3.262 124.606 121.223 0.202 0.000 2.439 46 L HA 0.321 4.661 4.340 -0.000 0.000 0.269 46 L C 0.565 177.511 176.870 0.127 0.000 1.179 46 L CA -0.190 54.747 54.840 0.160 0.000 0.828 46 L CB 0.427 42.539 42.059 0.088 0.000 1.106 46 L HN 0.551 nan 8.230 nan 0.000 0.467 47 D N 2.469 122.939 120.400 0.116 0.000 2.359 47 D HA 0.057 4.697 4.640 -0.000 0.000 0.250 47 D C 1.190 177.416 176.300 -0.122 0.000 1.264 47 D CA -0.212 53.791 54.000 0.006 0.000 0.911 47 D CB 0.757 41.608 40.800 0.086 0.000 1.056 47 D HN 0.279 nan 8.370 nan 0.000 0.499 48 I N 3.976 124.413 120.570 -0.222 0.000 2.236 48 I HA -0.301 3.868 4.170 -0.000 0.000 0.249 48 I C 2.189 178.121 176.117 -0.309 0.000 1.102 48 I CA 1.196 62.278 61.300 -0.363 0.000 1.365 48 I CB -0.417 37.324 38.000 -0.432 0.000 1.051 48 I HN 0.483 nan 8.210 nan 0.000 0.420 49 R N 0.557 120.907 120.500 -0.251 0.000 2.073 49 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 49 R C 2.222 178.269 176.300 -0.421 0.000 1.134 49 R CA 1.271 57.061 56.100 -0.516 0.000 0.952 49 R CB -0.260 29.672 30.300 -0.612 0.000 0.850 49 R HN 0.381 nan 8.270 nan 0.000 0.433 50 K N 0.467 120.752 120.400 -0.192 0.000 2.211 50 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 50 K C 2.035 178.600 176.600 -0.059 0.000 1.050 50 K CA 0.744 57.007 56.287 -0.039 0.000 0.945 50 K CB -0.131 32.454 32.500 0.142 0.000 0.732 50 K HN 0.045 nan 8.250 nan 0.000 0.451 51 L N 1.633 122.771 121.223 -0.141 0.000 2.027 51 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 51 L C 1.798 178.613 176.870 -0.093 0.000 1.074 51 L CA 1.982 56.722 54.840 -0.166 0.000 0.745 51 L CB -0.583 41.327 42.059 -0.248 0.000 0.898 51 L HN 0.106 nan 8.230 nan 0.000 0.433 52 D N -0.546 119.797 120.400 -0.095 0.000 2.106 52 D HA -0.306 4.334 4.640 -0.000 0.000 0.191 52 D C 2.087 178.497 176.300 0.183 0.000 0.997 52 D CA 1.893 55.981 54.000 0.148 0.000 0.834 52 D CB -0.160 40.859 40.800 0.365 0.000 0.956 52 D HN 0.726 nan 8.370 nan 0.000 0.448 53 E N -0.666 119.635 120.200 0.167 0.000 2.150 53 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 53 E C 2.046 178.695 176.600 0.081 0.000 0.985 53 E CA 0.431 56.931 56.400 0.167 0.000 0.814 53 E CB -0.132 29.685 29.700 0.195 0.000 0.752 53 E HN 0.122 nan 8.360 nan 0.000 0.466 54 R N 0.785 121.305 120.500 0.033 0.000 2.148 54 R HA 0.075 4.415 4.340 -0.000 0.000 0.227 54 R C 2.269 178.562 176.300 -0.011 0.000 1.103 54 R CA 0.708 56.800 56.100 -0.013 0.000 0.983 54 R CB -0.513 29.734 30.300 -0.088 0.000 0.874 54 R HN 0.399 nan 8.270 nan 0.000 0.451 55 I N 0.147 120.730 120.570 0.020 0.000 2.252 55 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 55 I C 2.318 178.463 176.117 0.046 0.000 1.102 55 I CA 1.120 62.442 61.300 0.037 0.000 1.385 55 I CB -0.200 37.857 38.000 0.094 0.000 1.064 55 I HN 0.097 nan 8.210 nan 0.000 0.414 56 R N 0.175 120.714 120.500 0.065 0.000 2.083 56 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 56 R C 2.303 178.632 176.300 0.049 0.000 1.137 56 R CA 1.331 57.463 56.100 0.054 0.000 0.951 56 R CB -0.480 29.859 30.300 0.064 0.000 0.851 56 R HN 0.190 nan 8.270 nan 0.000 0.434 57 V N 0.805 120.746 119.914 0.046 0.000 2.307 57 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 57 V C 2.388 178.534 176.094 0.086 0.000 1.045 57 V CA 1.950 64.279 62.300 0.049 0.000 1.024 57 V CB -0.661 31.171 31.823 0.015 0.000 0.651 57 V HN 0.434 nan 8.190 nan 0.000 0.449 58 A N -0.090 122.759 122.820 0.048 0.000 1.933 58 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 58 A C 2.410 180.073 177.584 0.132 0.000 1.175 58 A CA 2.125 54.207 52.037 0.074 0.000 0.628 58 A CB -0.739 18.216 19.000 -0.074 0.000 0.814 58 A HN 0.563 nan 8.150 nan 0.000 0.444 59 A N -0.066 122.804 122.820 0.083 0.000 1.845 59 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 59 A C 2.085 179.716 177.584 0.078 0.000 1.195 59 A CA 2.363 54.442 52.037 0.070 0.000 0.616 59 A CB -0.470 18.542 19.000 0.020 0.000 0.832 59 A HN 0.404 nan 8.150 nan 0.000 0.443 60 K N -0.674 119.777 120.400 0.084 0.000 2.147 60 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 60 K C 1.548 178.233 176.600 0.141 0.000 1.049 60 K CA 1.617 57.954 56.287 0.083 0.000 0.936 60 K CB -0.703 31.841 32.500 0.072 0.000 0.722 60 K HN 0.417 nan 8.250 nan 0.000 0.446 61 F N 0.679 120.658 119.950 0.047 0.000 2.060 61 F HA -0.034 4.493 4.527 0.000 0.000 0.295 61 F C 1.559 177.485 175.800 0.210 0.000 1.120 61 F CA 1.492 59.551 58.000 0.098 0.000 1.205 61 F CB -0.436 38.606 39.000 0.071 0.000 0.986 61 F HN -0.026 nan 8.300 nan 0.000 0.470 62 L N 0.389 121.585 121.223 -0.045 0.000 2.275 62 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 62 L C 2.532 179.439 176.870 0.061 0.000 1.119 62 L CA 1.205 55.994 54.840 -0.084 0.000 0.790 62 L CB -0.897 41.179 42.059 0.028 0.000 0.919 62 L HN 0.369 nan 8.230 nan 0.000 0.443 63 S N -0.667 115.057 115.700 0.040 0.000 2.515 63 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 63 S C 1.929 176.530 174.600 0.003 0.000 0.987 63 S CA 0.362 58.576 58.200 0.023 0.000 0.936 63 S CB -0.229 62.972 63.200 0.002 0.000 0.766 63 S HN 0.400 nan 8.310 nan 0.000 0.528 64 R N -0.667 119.812 120.500 -0.035 0.000 2.297 64 R HA 0.253 4.593 4.340 -0.000 0.000 0.197 64 R C -0.453 175.711 176.300 -0.226 0.000 0.943 64 R CA 0.170 56.182 56.100 -0.147 0.000 1.038 64 R CB 0.088 30.248 30.300 -0.234 0.000 0.957 64 R HN 0.462 nan 8.270 nan 0.000 0.484 65 Y N 0.664 120.880 120.300 -0.141 0.000 2.432 65 Y HA 0.157 4.707 4.550 -0.000 0.000 0.322 65 Y C 0.373 176.242 175.900 -0.051 0.000 1.246 65 Y CA -1.086 56.951 58.100 -0.105 0.000 1.268 65 Y CB 0.591 38.972 38.460 -0.131 0.000 1.276 65 Y HN -0.122 nan 8.280 nan 0.000 0.499 66 E N 3.016 123.302 120.200 0.143 0.000 2.324 66 E HA 0.073 4.423 4.350 -0.000 0.000 0.271 66 E C -1.863 174.801 176.600 0.106 0.000 1.028 66 E CA -1.497 54.956 56.400 0.087 0.000 0.890 66 E CB 0.792 30.533 29.700 0.069 0.000 1.004 66 E HN 0.338 nan 8.360 nan 0.000 0.431 67 P HA -0.269 nan 4.420 nan 0.000 0.219 67 P C 1.148 178.502 177.300 0.089 0.000 1.161 67 P CA 1.409 64.562 63.100 0.087 0.000 0.909 67 P CB 0.116 31.857 31.700 0.068 0.000 0.793 68 S N -1.729 114.013 115.700 0.070 0.000 2.507 68 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 68 S C 1.445 176.075 174.600 0.049 0.000 0.988 68 S CA 0.915 59.149 58.200 0.057 0.000 0.944 68 S CB -0.733 62.490 63.200 0.039 0.000 0.762 68 S HN -0.034 nan 8.310 nan 0.000 0.526 69 K N 0.969 121.406 120.400 0.062 0.000 2.444 69 K HA 0.291 4.611 4.320 -0.000 0.000 0.193 69 K C -0.036 176.565 176.600 0.002 0.000 1.024 69 K CA 0.116 56.435 56.287 0.053 0.000 1.077 69 K CB -0.014 32.553 32.500 0.113 0.000 0.833 69 K HN 0.465 nan 8.250 nan 0.000 0.517 70 I N 1.615 122.190 120.570 0.009 0.000 2.354 70 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 70 I C -0.672 175.479 176.117 0.057 0.000 0.989 70 I CA -1.156 60.130 61.300 -0.022 0.000 1.188 70 I CB 1.409 39.429 38.000 0.032 0.000 1.342 70 I HN -0.216 nan 8.210 nan 0.000 0.457 71 L N 8.016 129.269 121.223 0.051 0.000 2.319 71 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 71 L C -0.969 175.958 176.870 0.094 0.000 1.005 71 L CA -0.213 54.676 54.840 0.081 0.000 0.828 71 L CB 1.044 43.142 42.059 0.064 0.000 1.227 71 L HN 0.421 nan 8.230 nan 0.000 0.415 72 L N 5.905 127.184 121.223 0.094 0.000 2.312 72 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 72 L C -0.617 176.243 176.870 -0.016 0.000 1.070 72 L CA -0.772 54.054 54.840 -0.023 0.000 0.805 72 L CB 1.691 43.656 42.059 -0.157 0.000 1.174 72 L HN 0.355 nan 8.230 nan 0.000 0.434 73 V N 2.106 121.966 119.914 -0.091 0.000 2.656 73 V HA 0.816 4.936 4.120 -0.000 0.000 0.307 73 V C -0.226 175.808 176.094 -0.100 0.000 1.051 73 V CA -0.567 61.699 62.300 -0.058 0.000 0.893 73 V CB 1.807 33.554 31.823 -0.127 0.000 0.999 73 V HN 0.898 nan 8.190 nan 0.000 0.426 74 A N 2.912 125.707 122.820 -0.040 0.000 2.513 74 A HA 0.782 5.102 4.320 -0.000 0.000 0.285 74 A C 0.251 177.892 177.584 0.094 0.000 1.047 74 A CA 0.287 52.324 52.037 -0.000 0.000 0.864 74 A CB 1.470 20.458 19.000 -0.020 0.000 1.373 74 A HN 1.225 nan 8.150 nan 0.000 0.403 75 A N 1.960 124.842 122.820 0.103 0.000 1.943 75 A HA 0.254 4.574 4.320 -0.000 0.000 0.213 75 A C 1.369 179.081 177.584 0.213 0.000 1.181 75 A CA 0.861 52.998 52.037 0.167 0.000 0.653 75 A CB -0.265 18.788 19.000 0.087 0.000 0.833 75 A HN 0.909 nan 8.150 nan 0.000 0.451 76 R N 0.591 121.143 120.500 0.088 0.000 2.486 76 R HA -0.019 4.321 4.340 -0.000 0.000 0.303 76 R C 1.178 177.347 176.300 -0.217 0.000 0.958 76 R CA 0.652 56.738 56.100 -0.024 0.000 1.077 76 R CB 0.257 30.562 30.300 0.009 0.000 0.921 76 R HN 0.457 nan 8.270 nan 0.000 0.406 77 Q N 4.361 123.898 119.800 -0.439 0.000 2.077 77 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 77 Q C 0.534 176.233 176.000 -0.502 0.000 0.989 77 Q CA 2.039 57.358 55.803 -0.805 0.000 0.853 77 Q CB -0.226 28.182 28.738 -0.551 0.000 0.907 77 Q HN 0.839 nan 8.270 nan 0.000 0.418 78 Y N -0.658 119.506 120.300 -0.227 0.000 2.632 78 Y HA 0.191 4.741 4.550 -0.000 0.000 0.301 78 Y C 1.746 177.609 175.900 -0.060 0.000 1.172 78 Y CA 0.435 58.468 58.100 -0.113 0.000 1.328 78 Y CB -0.585 37.846 38.460 -0.049 0.000 1.016 78 Y HN 0.304 nan 8.280 nan 0.000 0.529 79 A N -2.088 120.772 122.820 0.066 0.000 2.252 79 A HA 0.048 4.368 4.320 -0.000 0.000 0.213 79 A C 1.663 179.253 177.584 0.010 0.000 1.188 79 A CA 0.039 52.117 52.037 0.067 0.000 0.863 79 A CB -0.569 18.489 19.000 0.097 0.000 0.893 79 A HN 0.533 nan 8.150 nan 0.000 0.495 80 H N -0.124 118.897 119.070 -0.082 0.000 2.290 80 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 80 H C 2.216 177.422 175.328 -0.203 0.000 1.087 80 H CA 1.559 57.528 56.048 -0.132 0.000 1.291 80 H CB 0.158 29.883 29.762 -0.062 0.000 1.369 80 H HN 0.390 nan 8.280 nan 0.000 0.492 81 K N 0.843 121.242 120.400 -0.001 0.000 2.009 81 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 81 K C -0.992 175.480 176.600 -0.213 0.000 1.049 81 K CA 1.359 57.584 56.287 -0.103 0.000 0.929 81 K CB -0.974 31.501 32.500 -0.040 0.000 0.714 81 K HN 0.158 nan 8.250 nan 0.000 0.440 82 P HA -0.163 nan 4.420 nan 0.000 0.215 82 P C 1.315 178.380 177.300 -0.391 0.000 1.157 82 P CA 1.106 64.152 63.100 -0.090 0.000 0.874 82 P CB 0.032 31.771 31.700 0.065 0.000 0.790 83 V N -0.935 118.588 119.914 -0.653 0.000 2.407 83 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 83 V C 1.575 177.332 176.094 -0.562 0.000 1.055 83 V CA 1.567 63.450 62.300 -0.695 0.000 1.049 83 V CB -0.980 30.462 31.823 -0.634 0.000 0.662 83 V HN 0.249 nan 8.190 nan 0.000 0.455 87 S N 1.618 117.477 115.700 0.264 0.000 2.383 87 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 87 S C 1.704 176.353 174.600 0.081 0.000 1.030 87 S CA 1.682 60.003 58.200 0.201 0.000 1.002 87 S CB -0.347 62.934 63.200 0.135 0.000 0.829 87 S HN 0.375 nan 8.310 nan 0.000 0.467 88 K N 0.580 120.974 120.400 -0.010 0.000 2.063 88 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 88 K C 2.071 178.716 176.600 0.076 0.000 1.048 88 K CA 1.354 57.649 56.287 0.013 0.000 0.928 88 K CB -0.374 32.080 32.500 -0.075 0.000 0.713 88 K HN 0.202 nan 8.250 nan 0.000 0.442 89 V N 0.650 120.611 119.914 0.080 0.000 2.283 89 V HA -0.181 3.939 4.120 -0.000 0.000 0.243 89 V C 2.236 178.340 176.094 0.016 0.000 1.039 89 V CA 1.408 63.795 62.300 0.146 0.000 1.016 89 V CB -0.182 31.801 31.823 0.266 0.000 0.650 89 V HN 0.058 nan 8.190 nan 0.000 0.449 90 V N 0.156 119.996 119.914 -0.123 0.000 2.488 90 V HA 0.169 4.289 4.120 -0.000 0.000 0.246 90 V C 1.865 177.969 176.094 0.017 0.000 1.046 90 V CA 1.622 63.848 62.300 -0.123 0.000 1.053 90 V CB -0.665 30.977 31.823 -0.302 0.000 0.679 90 V HN 0.816 nan 8.190 nan 0.000 0.458 91 G N 1.060 109.900 108.800 0.066 0.000 2.131 91 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 91 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 91 G C 0.325 175.302 174.900 0.128 0.000 0.990 91 G CA 0.370 45.525 45.100 0.092 0.000 0.671 91 G HN 0.870 nan 8.290 nan 0.000 0.521 92 S N -0.522 115.294 115.700 0.193 0.000 2.614 92 S HA 0.583 5.053 4.470 -0.000 0.000 0.265 92 S C 0.121 174.855 174.600 0.223 0.000 1.303 92 S CA 0.047 58.381 58.200 0.224 0.000 1.000 92 S CB 2.312 65.724 63.200 0.354 0.000 0.935 92 S HN 0.394 nan 8.310 nan 0.000 0.551 93 D N -0.086 120.412 120.400 0.164 0.000 2.354 93 D HA 0.491 5.131 4.640 -0.000 0.000 0.247 93 D C -0.746 175.675 176.300 0.202 0.000 1.138 93 D CA -0.176 53.891 54.000 0.111 0.000 0.958 93 D CB 0.621 41.440 40.800 0.032 0.000 1.144 93 D HN 0.714 nan 8.370 nan 0.000 0.458 94 Y N -1.131 119.173 120.300 0.008 0.000 2.604 94 Y HA 0.567 5.117 4.550 -0.000 0.000 0.331 94 Y C -1.818 174.066 175.900 -0.026 0.000 1.158 94 Y CA -1.167 56.925 58.100 -0.014 0.000 1.056 94 Y CB 0.719 39.158 38.460 -0.036 0.000 1.330 94 Y HN 0.230 nan 8.280 nan 0.000 0.457 95 I N 4.563 125.239 120.570 0.177 0.000 2.497 95 I HA 0.554 4.724 4.170 -0.000 0.000 0.284 95 I C -0.826 175.356 176.117 0.109 0.000 1.060 95 I CA -1.111 60.243 61.300 0.090 0.000 1.071 95 I CB 2.003 40.081 38.000 0.129 0.000 1.216 95 I HN 0.711 nan 8.210 nan 0.000 0.442 96 V N 2.848 122.776 119.914 0.025 0.000 2.769 96 V HA 1.079 5.199 4.120 -0.000 0.000 0.312 96 V C 0.493 176.411 176.094 -0.294 0.000 1.058 96 V CA 0.153 62.305 62.300 -0.248 0.000 0.952 96 V CB 1.065 32.567 31.823 -0.536 0.000 1.019 96 V HN 1.070 nan 8.190 nan 0.000 0.445 97 G N 2.591 111.218 108.800 -0.289 0.000 2.568 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.222 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.222 97 G C -0.188 174.742 174.900 0.052 0.000 1.321 97 G CA 0.117 45.197 45.100 -0.034 0.000 0.893 97 G HN 1.473 nan 8.290 nan 0.000 0.569 98 R N -0.354 120.180 120.500 0.056 0.000 2.449 98 R HA 0.418 4.758 4.340 -0.000 0.000 0.296 98 R C -0.099 176.264 176.300 0.105 0.000 1.047 98 R CA -0.252 55.897 56.100 0.082 0.000 1.018 98 R CB -0.161 30.169 30.300 0.050 0.000 0.962 98 R HN 0.672 nan 8.270 nan 0.000 0.428 99 F N 7.226 127.170 119.950 -0.009 0.000 2.421 99 F HA 0.271 4.798 4.527 0.000 0.000 0.358 99 F C -0.166 175.632 175.800 -0.004 0.000 1.115 99 F CA -0.903 57.090 58.000 -0.011 0.000 1.160 99 F CB 0.475 39.473 39.000 -0.004 0.000 1.123 99 F HN 0.378 nan 8.300 nan 0.000 0.508 100 I N 8.792 129.126 120.570 -0.394 0.000 2.581 100 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 100 I C -2.053 173.866 176.117 -0.330 0.000 1.129 100 I CA -2.305 58.826 61.300 -0.282 0.000 1.397 100 I CB -0.193 37.661 38.000 -0.242 0.000 1.399 100 I HN 0.415 nan 8.210 nan 0.000 0.537 101 P HA 0.106 nan 4.420 nan 0.000 0.261 101 P C 0.884 178.171 177.300 -0.022 0.000 1.183 101 P CA 0.737 63.850 63.100 0.021 0.000 0.761 101 P CB 0.527 32.259 31.700 0.054 0.000 0.785 102 G N 2.155 110.972 108.800 0.029 0.000 2.179 102 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 102 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 102 G C 1.252 176.177 174.900 0.042 0.000 0.990 102 G CA 0.384 45.510 45.100 0.042 0.000 0.646 102 G HN 0.440 nan 8.290 nan 0.000 0.517 103 T N 0.551 115.035 114.554 -0.116 0.000 2.803 103 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 103 T C 2.152 176.862 174.700 0.015 0.000 1.052 103 T CA 1.571 63.571 62.100 -0.167 0.000 1.136 103 T CB -0.117 68.360 68.868 -0.652 0.000 0.864 103 T HN 0.402 nan 8.240 nan 0.000 0.467 104 L N 0.404 121.704 121.223 0.128 0.000 2.693 104 L HA 0.196 4.536 4.340 -0.000 0.000 0.235 104 L C 2.195 179.217 176.870 0.253 0.000 1.127 104 L CA 0.547 55.459 54.840 0.120 0.000 0.914 104 L CB 0.209 42.373 42.059 0.174 0.000 1.193 104 L HN 0.324 nan 8.230 nan 0.000 0.502 105 T N -6.014 108.719 114.554 0.298 0.000 2.954 105 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 105 T C 0.720 175.514 174.700 0.157 0.000 0.983 105 T CA -0.231 62.020 62.100 0.252 0.000 0.941 105 T CB 0.073 69.028 68.868 0.144 0.000 1.141 105 T HN -0.038 nan 8.240 nan 0.000 0.500 106 N N 3.958 122.735 118.700 0.129 0.000 2.609 106 N HA 0.393 5.133 4.740 -0.000 0.000 0.234 106 N C -2.708 172.604 175.510 -0.330 0.000 1.001 106 N CA -2.239 50.767 53.050 -0.074 0.000 0.926 106 N CB 1.607 40.080 38.487 -0.023 0.000 1.130 106 N HN 0.216 nan 8.380 nan 0.000 0.510 110 S N 0.668 116.364 115.700 -0.007 0.000 2.419 110 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 110 S C 1.019 175.618 174.600 -0.001 0.000 1.019 110 S CA 1.995 60.192 58.200 -0.005 0.000 0.982 110 S CB 0.072 63.259 63.200 -0.022 0.000 0.789 110 S HN 0.664 nan 8.310 nan 0.000 0.490 111 E N -0.222 119.967 120.200 -0.019 0.000 2.465 111 E HA 0.185 4.535 4.350 -0.000 0.000 0.191 111 E C -0.109 176.480 176.600 -0.019 0.000 1.053 111 E CA -0.306 56.062 56.400 -0.053 0.000 0.869 111 E CB -0.126 29.497 29.700 -0.129 0.000 0.977 111 E HN 0.623 nan 8.360 nan 0.000 0.483 112 Y N 1.948 122.202 120.300 -0.077 0.000 2.805 112 Y HA -0.009 4.541 4.550 -0.000 0.000 0.337 112 Y C 0.139 176.017 175.900 -0.035 0.000 1.252 112 Y CA 0.342 58.410 58.100 -0.053 0.000 1.515 112 Y CB 0.340 38.780 38.460 -0.033 0.000 1.305 112 Y HN -0.125 nan 8.280 nan 0.000 0.600 113 R N 3.317 123.339 120.500 -0.797 0.000 2.764 113 R HA 0.346 4.686 4.340 -0.000 0.000 0.270 113 R C -1.315 174.542 176.300 -0.739 0.000 1.014 113 R CA -0.971 54.785 56.100 -0.573 0.000 0.904 113 R CB 1.801 31.946 30.300 -0.257 0.000 1.236 113 R HN 0.627 nan 8.270 nan 0.000 0.466 114 E N 1.980 121.955 120.200 -0.375 0.000 3.651 114 E HA 0.198 4.548 4.350 -0.000 0.000 0.220 114 E C -2.298 174.250 176.600 -0.086 0.000 1.222 114 E CA -1.406 54.860 56.400 -0.223 0.000 1.114 114 E CB 1.354 30.985 29.700 -0.115 0.000 1.278 114 E HN 0.310 nan 8.360 nan 0.000 0.412 115 P HA 0.125 nan 4.420 nan 0.000 0.274 115 P C 0.058 177.365 177.300 0.012 0.000 1.256 115 P CA -0.121 62.968 63.100 -0.019 0.000 0.795 115 P CB 1.378 33.067 31.700 -0.017 0.000 1.038 116 E N -1.139 119.078 120.200 0.029 0.000 2.473 116 E HA 0.235 4.585 4.350 -0.000 0.000 0.204 116 E C -0.089 176.526 176.600 0.026 0.000 0.994 116 E CA -0.063 56.394 56.400 0.096 0.000 0.945 116 E CB 1.004 30.858 29.700 0.257 0.000 0.990 116 E HN 0.101 nan 8.360 nan 0.000 0.493 117 V N 0.800 120.632 119.914 -0.136 0.000 2.891 117 V HA 0.325 4.445 4.120 -0.000 0.000 0.304 117 V C -1.676 174.371 176.094 -0.079 0.000 1.171 117 V CA -0.772 61.416 62.300 -0.185 0.000 0.943 117 V CB 2.205 33.641 31.823 -0.645 0.000 1.037 117 V HN -0.201 nan 8.190 nan 0.000 0.427 118 V N 6.954 126.874 119.914 0.009 0.000 2.448 118 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 118 V C -0.929 175.251 176.094 0.145 0.000 1.025 118 V CA -0.548 61.785 62.300 0.056 0.000 0.859 118 V CB 1.652 33.495 31.823 0.033 0.000 0.988 118 V HN 0.737 nan 8.190 nan 0.000 0.431 119 F N 7.414 127.337 119.950 -0.044 0.000 2.382 119 F HA 0.712 5.238 4.527 -0.000 0.000 0.361 119 F C -0.249 175.531 175.800 -0.034 0.000 1.109 119 F CA -1.442 56.533 58.000 -0.042 0.000 1.031 119 F CB 1.427 40.383 39.000 -0.073 0.000 1.234 119 F HN 0.361 nan 8.300 nan 0.000 0.445 120 V N 4.554 124.555 119.914 0.145 0.000 2.850 120 V HA 0.459 4.579 4.120 -0.000 0.000 0.315 120 V C 0.864 176.890 176.094 -0.115 0.000 1.064 120 V CA -0.554 61.701 62.300 -0.074 0.000 0.979 120 V CB 1.847 33.639 31.823 -0.051 0.000 1.039 120 V HN 0.822 nan 8.190 nan 0.000 0.452 121 N N 1.262 119.896 118.700 -0.110 0.000 2.333 121 N HA -0.058 4.681 4.740 -0.000 0.000 0.178 121 N C -0.137 175.372 175.510 -0.000 0.000 1.018 121 N CA 1.076 54.106 53.050 -0.034 0.000 0.882 121 N CB 0.365 38.871 38.487 0.032 0.000 0.984 121 N HN 0.933 nan 8.380 nan 0.000 0.434 122 D N -0.259 120.136 120.400 -0.008 0.000 2.764 122 D HA 0.176 4.816 4.640 -0.000 0.000 0.227 122 D C -2.234 174.058 176.300 -0.014 0.000 1.347 122 D CA -1.338 52.661 54.000 -0.002 0.000 0.953 122 D CB 2.153 42.955 40.800 0.004 0.000 1.476 122 D HN -0.016 nan 8.370 nan 0.000 0.585 123 P HA -0.068 nan 4.420 nan 0.000 0.225 123 P C 0.901 178.190 177.300 -0.018 0.000 1.148 123 P CA 0.586 63.676 63.100 -0.016 0.000 0.779 123 P CB 0.494 32.191 31.700 -0.004 0.000 0.780 124 A N -0.154 122.660 122.820 -0.011 0.000 1.887 124 A HA 0.045 4.365 4.320 -0.000 0.000 0.212 124 A C 2.279 179.857 177.584 -0.010 0.000 1.198 124 A CA 0.590 52.623 52.037 -0.007 0.000 0.628 124 A CB -1.119 17.881 19.000 -0.000 0.000 0.847 124 A HN 0.069 nan 8.150 nan 0.000 0.449 125 I N 0.052 120.616 120.570 -0.010 0.000 2.353 125 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 125 I C 0.272 176.376 176.117 -0.022 0.000 1.119 125 I CA 0.962 62.258 61.300 -0.007 0.000 1.417 125 I CB -0.103 37.897 38.000 0.001 0.000 1.078 125 I HN 0.186 nan 8.210 nan 0.000 0.421 126 D N 1.362 121.733 120.400 -0.048 0.000 2.894 126 D HA 0.031 4.671 4.640 -0.000 0.000 0.248 126 D C 1.387 177.607 176.300 -0.133 0.000 1.291 126 D CA 0.044 53.979 54.000 -0.108 0.000 0.840 126 D CB 0.207 40.927 40.800 -0.133 0.000 1.044 126 D HN 0.490 nan 8.370 nan 0.000 0.484 127 K N -0.125 120.229 120.400 -0.077 0.000 2.147 127 K HA -0.213 4.107 4.320 -0.000 0.000 0.205 127 K C 1.831 178.384 176.600 -0.077 0.000 1.049 127 K CA 0.778 57.028 56.287 -0.061 0.000 0.936 127 K CB 0.126 32.612 32.500 -0.023 0.000 0.722 127 K HN -0.098 nan 8.250 nan 0.000 0.446 128 Q N 1.456 121.209 119.800 -0.080 0.000 2.084 128 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 128 Q C 2.116 178.016 176.000 -0.166 0.000 0.978 128 Q CA 2.173 57.959 55.803 -0.027 0.000 0.844 128 Q CB -0.416 28.398 28.738 0.128 0.000 0.898 128 Q HN 0.468 nan 8.270 nan 0.000 0.426 129 A N -0.846 121.624 122.820 -0.584 0.000 1.898 129 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 129 A C 2.257 179.676 177.584 -0.274 0.000 1.181 129 A CA 1.432 52.993 52.037 -0.794 0.000 0.620 129 A CB -0.709 17.601 19.000 -1.150 0.000 0.819 129 A HN 0.260 nan 8.150 nan 0.000 0.442 130 V N -0.001 119.800 119.914 -0.190 0.000 2.407 130 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 130 V C 2.770 178.843 176.094 -0.036 0.000 1.055 130 V CA 2.275 64.526 62.300 -0.082 0.000 1.049 130 V CB -0.775 31.014 31.823 -0.057 0.000 0.662 130 V HN 0.550 nan 8.190 nan 0.000 0.455 131 S N -0.392 115.291 115.700 -0.028 0.000 2.338 131 S HA -0.206 4.263 4.470 -0.000 0.000 0.218 131 S C 1.945 176.566 174.600 0.036 0.000 1.032 131 S CA 1.580 59.786 58.200 0.011 0.000 0.999 131 S CB -0.298 62.915 63.200 0.022 0.000 0.905 131 S HN 0.680 nan 8.310 nan 0.000 0.439 132 E N 1.163 121.400 120.200 0.061 0.000 2.160 132 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 132 E C 2.253 178.903 176.600 0.084 0.000 0.991 132 E CA 0.943 57.405 56.400 0.103 0.000 0.810 132 E CB -0.230 29.586 29.700 0.193 0.000 0.742 132 E HN 0.501 nan 8.360 nan 0.000 0.466 133 A N 1.122 123.973 122.820 0.052 0.000 1.930 133 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 133 A C 2.428 180.039 177.584 0.046 0.000 1.175 133 A CA 1.964 54.028 52.037 0.046 0.000 0.627 133 A CB -0.811 18.201 19.000 0.021 0.000 0.815 133 A HN 0.383 nan 8.150 nan 0.000 0.443 134 T N -2.617 111.959 114.554 0.037 0.000 2.985 134 T HA 0.271 4.621 4.350 -0.000 0.000 0.266 134 T C 1.900 176.625 174.700 0.042 0.000 1.076 134 T CA 1.152 63.274 62.100 0.036 0.000 1.135 134 T CB -0.301 68.583 68.868 0.026 0.000 0.890 134 T HN 0.467 nan 8.240 nan 0.000 0.480 135 A N 1.216 124.065 122.820 0.048 0.000 1.930 135 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 135 A C 2.458 180.077 177.584 0.057 0.000 1.175 135 A CA 1.317 53.385 52.037 0.051 0.000 0.627 135 A CB -0.849 18.186 19.000 0.058 0.000 0.815 135 A HN 0.410 nan 8.150 nan 0.000 0.443 136 V N -1.197 118.757 119.914 0.067 0.000 3.129 136 V HA 0.248 4.367 4.120 -0.000 0.000 0.259 136 V C 1.799 177.933 176.094 0.066 0.000 1.116 136 V CA 1.128 63.472 62.300 0.074 0.000 1.127 136 V CB -0.563 31.313 31.823 0.089 0.000 0.742 136 V HN 1.117 nan 8.190 nan 0.000 0.474 137 G N 0.639 109.475 108.800 0.060 0.000 2.131 137 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.223 137 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.223 137 G C 0.023 174.965 174.900 0.069 0.000 0.990 137 G CA -0.061 45.075 45.100 0.060 0.000 0.671 137 G HN 0.470 nan 8.290 nan 0.000 0.521 138 I N 3.029 123.640 120.570 0.068 0.000 2.416 138 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 138 I C -1.170 174.994 176.117 0.078 0.000 1.051 138 I CA -2.120 59.225 61.300 0.076 0.000 1.375 138 I CB 0.932 38.968 38.000 0.060 0.000 1.407 138 I HN -0.039 nan 8.210 nan 0.000 0.516 139 P HA 0.021 nan 4.420 nan 0.000 0.267 139 P C -0.739 176.615 177.300 0.089 0.000 1.200 139 P CA 0.019 63.187 63.100 0.113 0.000 0.772 139 P CB 1.063 32.888 31.700 0.209 0.000 0.855 140 V N 3.837 123.786 119.914 0.059 0.000 2.409 140 V HA 0.192 4.312 4.120 -0.000 0.000 0.291 140 V C 0.368 176.486 176.094 0.041 0.000 1.020 140 V CA -0.743 61.589 62.300 0.052 0.000 0.848 140 V CB 1.988 33.831 31.823 0.033 0.000 0.990 140 V HN 0.276 nan 8.190 nan 0.000 0.430 141 V N 4.165 124.121 119.914 0.070 0.000 2.439 141 V HA 0.877 4.997 4.120 -0.000 0.000 0.282 141 V C 0.359 176.549 176.094 0.160 0.000 1.039 141 V CA -0.187 62.119 62.300 0.010 0.000 0.913 141 V CB 1.440 33.165 31.823 -0.163 0.000 0.983 141 V HN 1.024 nan 8.190 nan 0.000 0.460 142 A N 5.082 127.960 122.820 0.097 0.000 2.486 142 A HA 0.794 5.114 4.320 -0.000 0.000 0.300 142 A C -1.055 176.594 177.584 0.108 0.000 1.048 142 A CA -0.658 51.476 52.037 0.163 0.000 0.696 142 A CB 1.309 20.351 19.000 0.070 0.000 1.278 142 A HN 0.757 nan 8.150 nan 0.000 0.405 143 L N 1.357 122.663 121.223 0.139 0.000 2.313 143 L HA 0.330 4.670 4.340 -0.000 0.000 0.282 143 L C -0.696 176.165 176.870 -0.015 0.000 1.092 143 L CA -0.238 54.621 54.840 0.033 0.000 0.831 143 L CB 0.530 42.589 42.059 -0.001 0.000 1.159 143 L HN 0.687 nan 8.230 nan 0.000 0.442 144 C N 2.359 121.619 119.300 -0.067 0.000 2.408 144 C HA 0.410 4.870 4.460 -0.000 0.000 0.321 144 C C 0.261 175.215 174.990 -0.060 0.000 1.245 144 C CA -0.937 58.045 59.018 -0.059 0.000 1.523 144 C CB 1.461 29.159 27.740 -0.070 0.000 2.178 144 C HN 0.656 nan 8.230 nan 0.000 0.488 145 D N 0.836 121.223 120.400 -0.022 0.000 2.432 145 D HA 0.207 4.847 4.640 -0.000 0.000 0.258 145 D C 1.405 177.709 176.300 0.007 0.000 1.146 145 D CA -0.022 53.974 54.000 -0.006 0.000 1.015 145 D CB 1.500 42.306 40.800 0.009 0.000 1.107 145 D HN 0.590 nan 8.370 nan 0.000 0.529 146 S N 1.010 116.724 115.700 0.022 0.000 2.383 146 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 146 S C 1.287 175.873 174.600 -0.023 0.000 1.030 146 S CA 1.752 59.953 58.200 0.000 0.000 1.002 146 S CB -0.717 62.499 63.200 0.028 0.000 0.829 146 S HN 0.652 nan 8.310 nan 0.000 0.467 147 N N 1.339 120.043 118.700 0.008 0.000 2.494 147 N HA 0.044 4.784 4.740 -0.000 0.000 0.182 147 N C 0.124 175.636 175.510 0.003 0.000 1.076 147 N CA 0.256 53.311 53.050 0.008 0.000 0.908 147 N CB -0.638 37.866 38.487 0.028 0.000 0.967 147 N HN 0.519 nan 8.380 nan 0.000 0.449 148 N N -0.232 118.470 118.700 0.004 0.000 2.513 148 N HA 0.123 4.863 4.740 -0.000 0.000 0.274 148 N C -0.962 174.552 175.510 0.008 0.000 1.189 148 N CA -0.456 52.597 53.050 0.005 0.000 0.975 148 N CB 1.006 39.496 38.487 0.004 0.000 1.157 148 N HN 0.089 nan 8.380 nan 0.000 0.465 149 S N -0.149 115.555 115.700 0.008 0.000 2.480 149 S HA 0.178 4.648 4.470 -0.000 0.000 0.286 149 S C 0.515 175.125 174.600 0.017 0.000 1.180 149 S CA -0.868 57.338 58.200 0.010 0.000 1.075 149 S CB 0.590 63.794 63.200 0.006 0.000 0.996 149 S HN 0.598 nan 8.310 nan 0.000 0.487 150 S N 4.397 120.114 115.700 0.029 0.000 2.685 150 S HA 0.372 4.842 4.470 -0.000 0.000 0.240 150 S C 1.421 176.035 174.600 0.023 0.000 0.967 150 S CA -0.022 58.199 58.200 0.035 0.000 1.009 150 S CB -0.411 62.832 63.200 0.072 0.000 0.776 150 S HN 0.928 nan 8.310 nan 0.000 0.467 151 A N 3.166 125.995 122.820 0.014 0.000 2.481 151 A HA -0.181 4.139 4.320 -0.000 0.000 0.204 151 A C 1.371 178.961 177.584 0.010 0.000 1.187 151 A CA 1.795 53.838 52.037 0.010 0.000 0.928 151 A CB -1.086 17.918 19.000 0.007 0.000 0.788 151 A HN 0.588 nan 8.150 nan 0.000 0.548 152 D N 0.035 120.440 120.400 0.008 0.000 2.856 152 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 152 D C -0.754 175.551 176.300 0.009 0.000 1.226 152 D CA 0.209 54.214 54.000 0.008 0.000 0.855 152 D CB -0.105 40.700 40.800 0.008 0.000 1.065 152 D HN 0.051 nan 8.370 nan 0.000 0.462 153 V N 0.977 120.896 119.914 0.009 0.000 2.384 153 V HA 0.078 4.198 4.120 -0.000 0.000 0.287 153 V C 0.649 176.741 176.094 -0.004 0.000 1.020 153 V CA -0.586 61.718 62.300 0.006 0.000 0.850 153 V CB 2.055 33.883 31.823 0.008 0.000 0.987 153 V HN -0.072 nan 8.190 nan 0.000 0.436 154 D N 3.101 123.491 120.400 -0.016 0.000 2.289 154 D HA 0.137 4.777 4.640 -0.000 0.000 0.207 154 D C -0.013 176.233 176.300 -0.091 0.000 0.966 154 D CA 0.714 54.688 54.000 -0.043 0.000 0.868 154 D CB 0.422 41.198 40.800 -0.040 0.000 0.943 154 D HN 0.292 nan 8.370 nan 0.000 0.514 155 L N 0.667 121.832 121.223 -0.096 0.000 2.541 155 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 155 L C -1.458 175.351 176.870 -0.103 0.000 0.966 155 L CA -0.815 53.944 54.840 -0.135 0.000 0.871 155 L CB 1.733 43.639 42.059 -0.256 0.000 1.232 155 L HN -0.314 nan 8.230 nan 0.000 0.408 156 V N 6.195 126.058 119.914 -0.085 0.000 2.509 156 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 156 V C 0.187 176.120 176.094 -0.267 0.000 1.047 156 V CA -0.215 61.998 62.300 -0.147 0.000 0.952 156 V CB 1.607 33.356 31.823 -0.122 0.000 0.988 156 V HN 0.587 nan 8.190 nan 0.000 0.469 157 I N 7.123 127.538 120.570 -0.258 0.000 2.437 157 I HA 0.321 4.491 4.170 -0.000 0.000 0.279 157 I C -2.394 173.535 176.117 -0.313 0.000 1.028 157 I CA -1.871 59.271 61.300 -0.264 0.000 1.142 157 I CB 2.173 40.085 38.000 -0.148 0.000 1.266 157 I HN 0.433 nan 8.210 nan 0.000 0.461 158 P HA 0.131 nan 4.420 nan 0.000 0.276 158 P C -0.298 176.884 177.300 -0.197 0.000 1.264 158 P CA 0.338 63.190 63.100 -0.413 0.000 0.769 158 P CB 1.475 32.785 31.700 -0.649 0.000 0.840 159 T N 2.089 116.573 114.554 -0.117 0.000 2.770 159 T HA 0.147 4.497 4.350 -0.000 0.000 0.323 159 T C -1.268 173.414 174.700 -0.031 0.000 1.683 159 T CA -0.771 61.292 62.100 -0.060 0.000 1.024 159 T CB 0.806 69.643 68.868 -0.051 0.000 1.557 159 T HN 0.336 nan 8.240 nan 0.000 0.494 160 N N 2.568 121.259 118.700 -0.015 0.000 2.431 160 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 160 N C 0.176 175.688 175.510 0.004 0.000 1.184 160 N CA 0.091 53.136 53.050 -0.008 0.000 0.943 160 N CB 0.323 38.796 38.487 -0.023 0.000 1.080 160 N HN 0.673 nan 8.380 nan 0.000 0.477 161 N N 2.658 121.365 118.700 0.012 0.000 2.328 161 N HA 0.134 4.874 4.740 -0.000 0.000 0.247 161 N C -0.032 175.510 175.510 0.054 0.000 1.165 161 N CA -0.211 52.855 53.050 0.026 0.000 0.873 161 N CB 0.506 39.000 38.487 0.011 0.000 1.125 161 N HN 0.478 nan 8.380 nan 0.000 0.513 162 K N -0.567 119.868 120.400 0.057 0.000 2.325 162 K HA 0.256 4.576 4.320 -0.000 0.000 0.203 162 K C 1.020 177.701 176.600 0.134 0.000 1.128 162 K CA 0.324 56.662 56.287 0.085 0.000 0.931 162 K CB 0.216 32.753 32.500 0.062 0.000 1.125 162 K HN 0.208 nan 8.250 nan 0.000 0.487 163 G N 0.738 109.582 108.800 0.072 0.000 2.527 163 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.248 163 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.248 163 G C 0.195 175.049 174.900 -0.077 0.000 1.231 163 G CA -0.184 44.924 45.100 0.013 0.000 0.838 163 G HN 0.140 nan 8.290 nan 0.000 0.570 164 R N 0.580 120.859 120.500 -0.369 0.000 2.082 164 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 164 R C 2.760 178.946 176.300 -0.190 0.000 1.136 164 R CA 1.670 57.459 56.100 -0.518 0.000 0.935 164 R CB -0.142 29.630 30.300 -0.881 0.000 0.842 164 R HN 0.634 nan 8.270 nan 0.000 0.430 165 R N -0.413 119.995 120.500 -0.153 0.000 2.092 165 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 165 R C 2.343 178.633 176.300 -0.016 0.000 1.119 165 R CA 1.098 57.152 56.100 -0.076 0.000 0.970 165 R CB -0.312 29.940 30.300 -0.079 0.000 0.864 165 R HN 0.257 nan 8.270 nan 0.000 0.440 166 A N 1.562 124.378 122.820 -0.006 0.000 1.883 166 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 166 A C 2.192 179.821 177.584 0.075 0.000 1.186 166 A CA 1.278 53.337 52.037 0.036 0.000 0.624 166 A CB -0.601 18.412 19.000 0.022 0.000 0.822 166 A HN 0.173 nan 8.150 nan 0.000 0.444 167 L N -0.992 120.289 121.223 0.097 0.000 2.056 167 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 167 L C 3.134 180.195 176.870 0.318 0.000 1.078 167 L CA 0.993 55.957 54.840 0.206 0.000 0.749 167 L CB -0.629 41.587 42.059 0.262 0.000 0.901 167 L HN 0.457 nan 8.230 nan 0.000 0.433 168 A N 0.164 123.119 122.820 0.224 0.000 1.908 168 A HA -0.255 4.064 4.320 -0.000 0.000 0.218 168 A C 2.281 179.998 177.584 0.222 0.000 1.181 168 A CA 1.864 54.061 52.037 0.266 0.000 0.627 168 A CB -0.691 18.386 19.000 0.128 0.000 0.818 168 A HN 0.415 nan 8.150 nan 0.000 0.445 169 I N -0.712 119.929 120.570 0.117 0.000 2.353 169 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 169 I C 2.177 178.437 176.117 0.238 0.000 1.119 169 I CA 0.974 62.342 61.300 0.113 0.000 1.417 169 I CB 0.061 38.072 38.000 0.017 0.000 1.078 169 I HN 0.170 nan 8.210 nan 0.000 0.421 170 V N 0.342 120.371 119.914 0.191 0.000 2.270 170 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 170 V C 2.165 178.362 176.094 0.172 0.000 1.043 170 V CA 1.913 64.297 62.300 0.140 0.000 1.014 170 V CB -0.914 30.906 31.823 -0.004 0.000 0.645 170 V HN 0.379 nan 8.190 nan 0.000 0.447 171 Y N -1.524 118.958 120.300 0.304 0.000 2.333 171 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 171 Y C 2.180 178.323 175.900 0.406 0.000 1.144 171 Y CA 1.649 60.013 58.100 0.439 0.000 1.228 171 Y CB -0.491 38.255 38.460 0.477 0.000 0.985 171 Y HN 0.406 nan 8.280 nan 0.000 0.542 172 W N 0.177 121.471 121.300 -0.009 0.000 2.408 172 W HA -0.126 4.534 4.660 -0.000 0.000 0.311 172 W C 1.752 178.170 176.519 -0.167 0.000 1.190 172 W CA 1.550 58.579 57.345 -0.526 0.000 1.321 172 W CB -0.556 28.524 29.460 -0.633 0.000 1.143 172 W HN -0.064 nan 8.180 nan 0.000 0.501 173 L N 0.315 121.574 121.223 0.060 0.000 2.131 173 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 173 L C 2.445 179.228 176.870 -0.146 0.000 1.092 173 L CA 1.110 55.871 54.840 -0.131 0.000 0.759 173 L CB -0.900 41.219 42.059 0.100 0.000 0.903 173 L HN 0.101 nan 8.230 nan 0.000 0.435 174 L N -0.636 120.622 121.223 0.059 0.000 2.027 174 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 174 L C 2.889 179.768 176.870 0.015 0.000 1.074 174 L CA 1.211 56.151 54.840 0.167 0.000 0.745 174 L CB -0.682 41.672 42.059 0.492 0.000 0.898 174 L HN 0.222 nan 8.230 nan 0.000 0.433 175 A N -0.081 122.718 122.820 -0.034 0.000 1.902 175 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 175 A C 2.421 179.600 177.584 -0.675 0.000 1.181 175 A CA 1.763 53.598 52.037 -0.336 0.000 0.623 175 A CB -0.597 18.420 19.000 0.029 0.000 0.818 175 A HN 0.329 nan 8.150 nan 0.000 0.443 176 R N -0.645 119.177 120.500 -1.129 0.000 2.073 176 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 176 R C 2.116 177.897 176.300 -0.865 0.000 1.134 176 R CA 1.901 56.956 56.100 -1.740 0.000 0.952 176 R CB -0.227 29.042 30.300 -1.719 0.000 0.850 176 R HN 0.482 nan 8.270 nan 0.000 0.433 177 E N 0.551 120.435 120.200 -0.526 0.000 2.072 177 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 177 E C 1.857 178.319 176.600 -0.230 0.000 0.985 177 E CA 1.273 57.496 56.400 -0.295 0.000 0.801 177 E CB -0.125 29.475 29.700 -0.167 0.000 0.750 177 E HN 0.390 nan 8.360 nan 0.000 0.452 178 I N 0.156 120.591 120.570 -0.226 0.000 2.163 178 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 178 I C 2.323 178.340 176.117 -0.167 0.000 1.085 178 I CA 1.158 62.364 61.300 -0.157 0.000 1.347 178 I CB -0.461 37.445 38.000 -0.157 0.000 1.044 178 I HN 0.150 nan 8.210 nan 0.000 0.408 179 A N 0.756 123.430 122.820 -0.243 0.000 1.883 179 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 179 A C 2.404 179.905 177.584 -0.137 0.000 1.186 179 A CA 2.120 54.057 52.037 -0.167 0.000 0.624 179 A CB -0.633 18.258 19.000 -0.182 0.000 0.822 179 A HN 0.379 nan 8.150 nan 0.000 0.444 180 K N -0.321 119.960 120.400 -0.199 0.000 2.063 180 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 180 K C 1.861 178.409 176.600 -0.086 0.000 1.048 180 K CA 1.768 57.975 56.287 -0.134 0.000 0.928 180 K CB -0.337 32.066 32.500 -0.162 0.000 0.713 180 K HN 0.534 nan 8.250 nan 0.000 0.442 181 I N 0.412 120.929 120.570 -0.088 0.000 2.179 181 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 181 I C 2.387 178.478 176.117 -0.043 0.000 1.088 181 I CA 1.231 62.497 61.300 -0.056 0.000 1.357 181 I CB -0.177 37.794 38.000 -0.049 0.000 1.051 181 I HN 0.139 nan 8.210 nan 0.000 0.409 182 R N 0.650 121.122 120.500 -0.047 0.000 2.328 182 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 182 R C 1.437 177.724 176.300 -0.022 0.000 1.056 182 R CA 0.793 56.875 56.100 -0.030 0.000 1.016 182 R CB -0.220 30.063 30.300 -0.029 0.000 0.872 182 R HN 0.565 nan 8.270 nan 0.000 0.471 183 G N 0.518 109.302 108.800 -0.027 0.000 2.168 183 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.263 183 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.263 183 G C -0.034 174.863 174.900 -0.005 0.000 0.977 183 G CA 0.381 45.472 45.100 -0.016 0.000 0.659 183 G HN 0.469 nan 8.290 nan 0.000 0.533 184 Q N 0.456 120.254 119.800 -0.003 0.000 2.314 184 Q HA 0.382 4.722 4.340 -0.000 0.000 0.258 184 Q C -0.389 175.640 176.000 0.048 0.000 0.954 184 Q CA -0.412 55.403 55.803 0.020 0.000 0.890 184 Q CB 0.300 29.052 28.738 0.024 0.000 1.210 184 Q HN 0.337 nan 8.270 nan 0.000 0.410 185 D N 2.720 123.150 120.400 0.050 0.000 2.417 185 D HA 0.101 4.741 4.640 -0.000 0.000 0.250 185 D C -1.402 174.972 176.300 0.124 0.000 1.166 185 D CA 0.555 54.590 54.000 0.059 0.000 0.881 185 D CB 0.314 41.123 40.800 0.014 0.000 1.164 185 D HN 0.277 nan 8.370 nan 0.000 0.467 186 F N 2.249 122.165 119.950 -0.057 0.000 2.449 186 F HA 0.315 4.842 4.527 -0.000 0.000 0.342 186 F C 0.842 176.596 175.800 -0.076 0.000 1.127 186 F CA -0.453 57.514 58.000 -0.054 0.000 0.975 186 F CB 2.003 40.970 39.000 -0.055 0.000 1.146 186 F HN 0.266 nan 8.300 nan 0.000 0.444 187 T N 4.280 118.478 114.554 -0.594 0.000 2.959 187 T HA 0.242 4.592 4.350 -0.000 0.000 0.254 187 T C 0.119 174.525 174.700 -0.490 0.000 1.003 187 T CA 0.276 62.082 62.100 -0.490 0.000 0.950 187 T CB -0.236 68.353 68.868 -0.464 0.000 1.090 187 T HN 0.390 nan 8.240 nan 0.000 0.503 188 Y N 2.844 122.840 120.300 -0.507 0.000 2.357 188 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 188 Y C 1.241 177.230 175.900 0.148 0.000 1.260 188 Y CA -0.577 57.433 58.100 -0.150 0.000 1.425 188 Y CB 0.543 39.031 38.460 0.048 0.000 1.326 188 Y HN 0.124 nan 8.280 nan 0.000 0.580 189 S N 0.398 116.307 115.700 0.348 0.000 2.704 189 S HA 0.452 4.922 4.470 -0.000 0.000 0.305 189 S C 0.663 175.091 174.600 -0.287 0.000 1.107 189 S CA -0.838 57.408 58.200 0.076 0.000 0.993 189 S CB 0.931 64.124 63.200 -0.013 0.000 1.110 189 S HN 0.667 nan 8.310 nan 0.000 0.534 190 I N 0.698 120.733 120.570 -0.892 0.000 2.226 190 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 190 I C 2.306 178.259 176.117 -0.274 0.000 1.100 190 I CA 1.439 62.183 61.300 -0.926 0.000 1.374 190 I CB -0.613 36.867 38.000 -0.865 0.000 1.057 190 I HN 0.646 nan 8.210 nan 0.000 0.413 191 E N 0.997 121.088 120.200 -0.181 0.000 2.160 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 191 E C 1.710 178.330 176.600 0.035 0.000 0.991 191 E CA 1.126 57.490 56.400 -0.060 0.000 0.810 191 E CB -0.344 29.323 29.700 -0.056 0.000 0.742 191 E HN 0.406 nan 8.360 nan 0.000 0.466 192 D N -0.777 119.688 120.400 0.108 0.000 2.263 192 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 192 D C 1.084 177.482 176.300 0.163 0.000 0.971 192 D CA 0.776 54.874 54.000 0.163 0.000 0.867 192 D CB -0.051 40.918 40.800 0.281 0.000 0.929 192 D HN 0.207 nan 8.370 nan 0.000 0.492 193 F N 1.095 121.036 119.950 -0.014 0.000 2.698 193 F HA 0.137 4.664 4.527 0.000 0.000 0.295 193 F C 0.975 176.775 175.800 -0.000 0.000 1.124 193 F CA -0.043 57.969 58.000 0.020 0.000 1.426 193 F CB 0.028 39.118 39.000 0.149 0.000 1.120 193 F HN -0.256 nan 8.300 nan 0.000 0.583 194 E N 0.889 121.173 120.200 0.140 0.000 2.384 194 E HA 0.330 4.680 4.350 -0.000 0.000 0.266 194 E C 0.233 176.844 176.600 0.018 0.000 1.012 194 E CA -0.336 56.092 56.400 0.047 0.000 0.901 194 E CB 0.801 30.493 29.700 -0.013 0.000 0.967 194 E HN 0.133 nan 8.360 nan 0.000 0.435 195 A N 3.852 126.682 122.820 0.015 0.000 2.425 195 A HA 0.046 4.366 4.320 -0.000 0.000 0.242 195 A C 0.188 177.798 177.584 0.042 0.000 1.077 195 A CA -0.519 51.548 52.037 0.051 0.000 0.781 195 A CB 0.357 19.451 19.000 0.157 0.000 1.020 195 A HN 0.523 nan 8.150 nan 0.000 0.494 196 E N 1.523 121.756 120.200 0.056 0.000 2.384 196 E HA 0.089 4.439 4.350 -0.000 0.000 0.266 196 E C 1.090 177.748 176.600 0.097 0.000 1.012 196 E CA -0.048 56.381 56.400 0.049 0.000 0.901 196 E CB 0.666 30.389 29.700 0.037 0.000 0.967 196 E HN 0.612 nan 8.360 nan 0.000 0.435 197 L N 1.944 123.209 121.223 0.070 0.000 1.990 197 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 197 L C 1.306 178.256 176.870 0.133 0.000 1.072 197 L CA 1.607 56.513 54.840 0.110 0.000 0.755 197 L CB -0.789 41.300 42.059 0.050 0.000 0.889 197 L HN 0.746 nan 8.230 nan 0.000 0.432 198 E N 0.000 120.242 120.200 0.070 0.000 2.725 198 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 198 E CA 0.000 56.426 56.400 0.043 0.000 0.976 198 E CB 0.000 29.718 29.700 0.031 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440