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 2r5u_1_E DATA FIRST_RESID 23 DATA SEQUENCE QPPQDLAAEQ SVLGGMLLSK DAIADVLERL RPGDFYRPAH QNVYDAILDL DATA SEQUENCE YGRGEPADAV TVAAELDRRG LLRRIGGAPY LHTLISTVPT AANAGYYASI DATA SEQUENCE VAEKALLRRL VEAGTRVVQY GYAGAXXXXV AEVVDRAQAE IYDVA 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 175.933 176.000 -0.111 0.000 1.003 23 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 23 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 24 P HA 0.382 nan 4.420 nan 0.000 0.267 24 P C -2.478 174.647 177.300 -0.291 0.000 1.200 24 P CA -0.756 62.230 63.100 -0.190 0.000 0.772 24 P CB 0.050 31.651 31.700 -0.165 0.000 0.855 25 P HA -0.014 nan 4.420 nan 0.000 0.260 25 P C -0.599 176.548 177.300 -0.255 0.000 1.172 25 P CA 0.644 63.639 63.100 -0.175 0.000 0.760 25 P CB 0.117 31.753 31.700 -0.108 0.000 0.773 26 Q N 1.350 121.012 119.800 -0.230 0.000 2.702 26 Q HA 0.553 4.893 4.340 -0.000 0.000 0.289 26 Q C -2.023 173.914 176.000 -0.105 0.000 0.923 26 Q CA -0.913 54.757 55.803 -0.221 0.000 0.787 26 Q CB 1.561 30.015 28.738 -0.473 0.000 1.476 26 Q HN 0.148 nan 8.270 nan 0.000 0.402 27 D N 2.062 122.442 120.400 -0.033 0.000 2.337 27 D HA 0.185 4.825 4.640 -0.000 0.000 0.238 27 D C 0.170 176.514 176.300 0.073 0.000 1.331 27 D CA -0.387 53.618 54.000 0.008 0.000 0.967 27 D CB 1.320 42.117 40.800 -0.005 0.000 1.382 27 D HN 0.609 nan 8.370 nan 0.000 0.549 28 L N 2.037 123.325 121.223 0.108 0.000 2.083 28 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 28 L C 2.264 179.227 176.870 0.154 0.000 1.083 28 L CA 1.654 56.610 54.840 0.193 0.000 0.752 28 L CB -0.897 41.275 42.059 0.188 0.000 0.899 28 L HN 0.469 nan 8.230 nan 0.000 0.433 29 A N -0.189 122.683 122.820 0.086 0.000 1.902 29 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 29 A C 2.489 180.047 177.584 -0.043 0.000 1.181 29 A CA 1.758 53.814 52.037 0.031 0.000 0.623 29 A CB -0.544 18.479 19.000 0.037 0.000 0.818 29 A HN 0.420 nan 8.150 nan 0.000 0.443 30 A N -0.259 122.566 122.820 0.009 0.000 1.930 30 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 30 A C 1.886 179.460 177.584 -0.017 0.000 1.175 30 A CA 1.501 53.543 52.037 0.007 0.000 0.627 30 A CB -0.487 18.589 19.000 0.127 0.000 0.815 30 A HN 0.644 nan 8.150 nan 0.000 0.443 31 E N -0.181 120.050 120.200 0.052 0.000 2.077 31 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 31 E C 2.266 178.825 176.600 -0.068 0.000 0.989 31 E CA 1.525 58.008 56.400 0.139 0.000 0.800 31 E CB -0.244 29.677 29.700 0.369 0.000 0.746 31 E HN 0.751 nan 8.360 nan 0.000 0.452 32 Q N 0.334 120.043 119.800 -0.152 0.000 2.084 32 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 32 Q C 2.391 178.260 176.000 -0.219 0.000 0.978 32 Q CA 1.424 57.091 55.803 -0.226 0.000 0.844 32 Q CB -0.046 28.637 28.738 -0.091 0.000 0.898 32 Q HN 0.075 nan 8.270 nan 0.000 0.426 33 S N 0.163 115.697 115.700 -0.276 0.000 2.383 33 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 33 S C 2.127 176.600 174.600 -0.211 0.000 1.026 33 S CA 0.942 58.899 58.200 -0.406 0.000 0.981 33 S CB -0.146 62.400 63.200 -1.090 0.000 0.818 33 S HN 0.141 nan 8.310 nan 0.000 0.472 34 V N 2.324 122.188 119.914 -0.083 0.000 2.261 34 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 34 V C 2.188 178.313 176.094 0.052 0.000 1.047 34 V CA 1.652 63.996 62.300 0.074 0.000 1.015 34 V CB -0.743 31.180 31.823 0.166 0.000 0.642 34 V HN 0.430 nan 8.190 nan 0.000 0.446 35 L N 0.263 121.484 121.223 -0.004 0.000 2.046 35 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 35 L C 2.663 179.470 176.870 -0.105 0.000 1.077 35 L CA 1.719 56.518 54.840 -0.067 0.000 0.747 35 L CB -1.246 40.696 42.059 -0.195 0.000 0.896 35 L HN 0.482 nan 8.230 nan 0.000 0.432 36 G N -0.100 108.620 108.800 -0.133 0.000 2.421 36 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 36 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 36 G C 1.605 176.463 174.900 -0.070 0.000 1.171 36 G CA 0.755 45.781 45.100 -0.124 0.000 0.775 36 G HN 0.473 nan 8.290 nan 0.000 0.543 37 G N 0.873 109.651 108.800 -0.037 0.000 2.446 37 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 37 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 37 G C 1.915 176.812 174.900 -0.005 0.000 1.168 37 G CA 1.139 46.242 45.100 0.005 0.000 0.771 37 G HN 0.433 nan 8.290 nan 0.000 0.551 38 M N -0.109 119.485 119.600 -0.010 0.000 2.159 38 M HA 0.100 4.580 4.480 -0.000 0.000 0.263 38 M C 2.448 178.717 176.300 -0.052 0.000 1.063 38 M CA 0.932 56.212 55.300 -0.034 0.000 1.110 38 M CB -0.300 32.282 32.600 -0.030 0.000 1.374 38 M HN 0.118 nan 8.290 nan 0.000 0.411 39 L N -0.334 120.851 121.223 -0.064 0.000 2.376 39 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 39 L C 2.031 178.869 176.870 -0.052 0.000 1.133 39 L CA 0.638 55.433 54.840 -0.075 0.000 0.816 39 L CB -0.312 41.679 42.059 -0.115 0.000 0.933 39 L HN 0.350 nan 8.230 nan 0.000 0.449 40 L N -2.058 119.143 121.223 -0.037 0.000 2.354 40 L HA 0.095 4.435 4.340 -0.000 0.000 0.212 40 L C 0.894 177.761 176.870 -0.005 0.000 1.091 40 L CA 0.185 55.014 54.840 -0.018 0.000 0.828 40 L CB 0.334 42.386 42.059 -0.012 0.000 0.973 40 L HN 0.096 nan 8.230 nan 0.000 0.461 41 S N -1.022 114.675 115.700 -0.005 0.000 2.668 41 S HA 0.437 4.907 4.470 -0.000 0.000 0.277 41 S C 0.537 175.139 174.600 0.004 0.000 1.170 41 S CA -0.052 58.151 58.200 0.006 0.000 0.994 41 S CB 1.726 64.933 63.200 0.012 0.000 1.051 41 S HN 0.065 nan 8.310 nan 0.000 0.484 42 K N 3.089 123.506 120.400 0.028 0.000 2.063 42 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 42 K C 1.270 177.899 176.600 0.050 0.000 1.048 42 K CA 2.409 58.735 56.287 0.064 0.000 0.928 42 K CB -1.393 31.178 32.500 0.119 0.000 0.713 42 K HN 0.796 nan 8.250 nan 0.000 0.442 43 D N 0.087 120.514 120.400 0.045 0.000 2.149 43 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 43 D C 2.087 178.393 176.300 0.010 0.000 0.990 43 D CA 1.554 55.577 54.000 0.038 0.000 0.839 43 D CB -0.272 40.549 40.800 0.035 0.000 0.948 43 D HN 0.541 nan 8.370 nan 0.000 0.460 44 A N 0.152 122.971 122.820 -0.003 0.000 2.014 44 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 44 A C 2.275 179.832 177.584 -0.045 0.000 1.163 44 A CA 0.359 52.394 52.037 -0.004 0.000 0.652 44 A CB -0.489 18.520 19.000 0.014 0.000 0.808 44 A HN 0.189 nan 8.150 nan 0.000 0.449 45 I N -0.061 120.429 120.570 -0.134 0.000 2.163 45 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 45 I C 2.980 178.939 176.117 -0.264 0.000 1.085 45 I CA 1.181 62.301 61.300 -0.300 0.000 1.347 45 I CB -0.406 37.195 38.000 -0.665 0.000 1.044 45 I HN 0.355 nan 8.210 nan 0.000 0.408 46 A N 0.430 123.143 122.820 -0.179 0.000 1.883 46 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 46 A C 2.055 179.636 177.584 -0.005 0.000 1.186 46 A CA 2.079 54.090 52.037 -0.043 0.000 0.624 46 A CB -0.719 18.311 19.000 0.050 0.000 0.822 46 A HN 0.397 nan 8.150 nan 0.000 0.444 47 D N -0.421 119.981 120.400 0.003 0.000 2.149 47 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 47 D C 2.037 178.356 176.300 0.033 0.000 0.990 47 D CA 1.651 55.664 54.000 0.023 0.000 0.839 47 D CB -0.087 40.731 40.800 0.031 0.000 0.948 47 D HN 0.264 nan 8.370 nan 0.000 0.460 48 V N 2.389 122.326 119.914 0.039 0.000 2.346 48 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 48 V C 2.369 178.527 176.094 0.106 0.000 1.037 48 V CA 0.916 63.267 62.300 0.085 0.000 1.029 48 V CB -0.459 31.454 31.823 0.150 0.000 0.663 48 V HN 0.276 nan 8.190 nan 0.000 0.454 49 L N 0.140 121.420 121.223 0.095 0.000 2.362 49 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 49 L C 2.103 179.021 176.870 0.081 0.000 1.134 49 L CA 2.078 56.992 54.840 0.124 0.000 0.807 49 L CB -1.198 40.902 42.059 0.067 0.000 0.927 49 L HN 0.373 nan 8.230 nan 0.000 0.447 50 E N 1.355 121.586 120.200 0.052 0.000 2.160 50 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 50 E C 2.130 178.745 176.600 0.026 0.000 0.991 50 E CA 1.620 58.043 56.400 0.037 0.000 0.810 50 E CB 0.090 29.808 29.700 0.029 0.000 0.742 50 E HN 0.583 nan 8.360 nan 0.000 0.466 51 R N -1.079 119.433 120.500 0.021 0.000 2.344 51 R HA 0.296 4.636 4.340 -0.000 0.000 0.209 51 R C 0.112 176.391 176.300 -0.034 0.000 0.886 51 R CA -0.024 56.069 56.100 -0.012 0.000 1.040 51 R CB 0.762 31.045 30.300 -0.029 0.000 1.114 51 R HN 0.097 nan 8.270 nan 0.000 0.547 52 L N 1.860 123.077 121.223 -0.010 0.000 2.342 52 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 52 L C -0.068 176.814 176.870 0.020 0.000 1.008 52 L CA -1.120 53.681 54.840 -0.064 0.000 0.818 52 L CB 1.484 43.427 42.059 -0.193 0.000 1.296 52 L HN -0.149 nan 8.230 nan 0.000 0.427 53 R N 1.305 121.794 120.500 -0.018 0.000 2.902 53 R HA 0.551 4.891 4.340 -0.000 0.000 0.258 53 R C -2.633 173.707 176.300 0.066 0.000 1.071 53 R CA -2.250 53.879 56.100 0.047 0.000 1.024 53 R CB 0.578 30.892 30.300 0.022 0.000 1.184 53 R HN 0.303 nan 8.270 nan 0.000 0.492 54 P HA -0.022 nan 4.420 nan 0.000 0.264 54 P C 0.622 177.973 177.300 0.085 0.000 1.183 54 P CA 0.869 64.049 63.100 0.132 0.000 0.763 54 P CB 0.292 32.063 31.700 0.117 0.000 0.807 55 G N 2.989 111.851 108.800 0.104 0.000 2.176 55 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 55 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 55 G C 0.774 175.706 174.900 0.053 0.000 0.979 55 G CA 0.310 45.459 45.100 0.082 0.000 0.641 55 G HN 0.442 nan 8.290 nan 0.000 0.530 56 D N -0.228 120.162 120.400 -0.016 0.000 2.264 56 D HA 0.105 4.745 4.640 -0.000 0.000 0.208 56 D C 0.969 177.145 176.300 -0.208 0.000 0.966 56 D CA 0.418 54.323 54.000 -0.158 0.000 0.864 56 D CB -0.097 40.515 40.800 -0.314 0.000 0.933 56 D HN 0.447 nan 8.370 nan 0.000 0.499 57 F N -0.146 119.778 119.950 -0.044 0.000 2.412 57 F HA 0.107 4.634 4.527 0.000 0.000 0.348 57 F C 1.487 177.340 175.800 0.088 0.000 1.102 57 F CA -0.630 57.386 58.000 0.027 0.000 1.196 57 F CB 0.673 39.691 39.000 0.030 0.000 1.144 57 F HN -0.136 nan 8.300 nan 0.000 0.541 58 Y N 2.469 122.863 120.300 0.157 0.000 2.184 58 Y HA 0.022 4.572 4.550 0.000 0.000 0.290 58 Y C 1.488 177.431 175.900 0.072 0.000 1.129 58 Y CA 0.957 59.107 58.100 0.084 0.000 1.144 58 Y CB 0.177 38.667 38.460 0.051 0.000 0.995 58 Y HN 0.286 nan 8.280 nan 0.000 0.513 59 R N 1.271 121.768 120.500 -0.006 0.000 2.298 59 R HA 0.089 4.429 4.340 -0.000 0.000 0.310 59 R C -2.009 174.206 176.300 -0.143 0.000 1.068 59 R CA -1.569 54.389 56.100 -0.237 0.000 0.957 59 R CB 0.832 30.890 30.300 -0.404 0.000 1.003 59 R HN 0.153 nan 8.270 nan 0.000 0.454 60 P HA -0.169 nan 4.420 nan 0.000 0.216 60 P C 0.830 178.090 177.300 -0.068 0.000 1.153 60 P CA 1.523 64.569 63.100 -0.091 0.000 0.858 60 P CB 0.187 31.823 31.700 -0.106 0.000 0.789 61 A N -0.828 121.926 122.820 -0.111 0.000 1.940 61 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 61 A C 2.033 179.651 177.584 0.056 0.000 1.176 61 A CA 1.787 53.795 52.037 -0.047 0.000 0.631 61 A CB -1.872 17.073 19.000 -0.092 0.000 0.814 61 A HN 0.329 nan 8.150 nan 0.000 0.446 62 H N -2.153 116.878 119.070 -0.065 0.000 2.389 62 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 62 H C 2.379 177.410 175.328 -0.495 0.000 1.081 62 H CA 1.235 57.141 56.048 -0.236 0.000 1.345 62 H CB 0.130 29.804 29.762 -0.146 0.000 1.393 62 H HN 0.548 nan 8.280 nan 0.000 0.520 63 Q N 1.088 120.803 119.800 -0.141 0.000 2.124 63 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 63 Q C 1.772 177.763 176.000 -0.016 0.000 0.977 63 Q CA 1.381 57.137 55.803 -0.078 0.000 0.850 63 Q CB -0.041 28.744 28.738 0.077 0.000 0.901 63 Q HN 0.375 nan 8.270 nan 0.000 0.429 64 N N -0.739 117.954 118.700 -0.012 0.000 2.084 64 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 64 N C 1.722 177.228 175.510 -0.006 0.000 1.030 64 N CA 1.558 54.611 53.050 0.005 0.000 0.849 64 N CB -0.452 38.039 38.487 0.006 0.000 1.012 64 N HN 0.138 nan 8.380 nan 0.000 0.423 65 V N 0.869 120.768 119.914 -0.024 0.000 2.295 65 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 65 V C 2.086 178.144 176.094 -0.060 0.000 1.049 65 V CA 1.473 63.747 62.300 -0.043 0.000 1.024 65 V CB -0.773 31.022 31.823 -0.048 0.000 0.648 65 V HN 0.241 nan 8.190 nan 0.000 0.447 66 Y N 1.567 121.711 120.300 -0.259 0.000 2.128 66 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 66 Y C 2.427 178.280 175.900 -0.078 0.000 1.154 66 Y CA 2.193 60.168 58.100 -0.208 0.000 1.149 66 Y CB -0.400 37.860 38.460 -0.334 0.000 0.976 66 Y HN 0.340 nan 8.280 nan 0.000 0.505 67 D N -0.026 120.391 120.400 0.028 0.000 2.144 67 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 67 D C 2.279 178.541 176.300 -0.064 0.000 0.984 67 D CA 1.434 55.426 54.000 -0.014 0.000 0.834 67 D CB -0.647 40.186 40.800 0.054 0.000 0.955 67 D HN 0.495 nan 8.370 nan 0.000 0.465 68 A N 0.741 123.530 122.820 -0.051 0.000 1.902 68 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 68 A C 2.381 179.925 177.584 -0.066 0.000 1.181 68 A CA 0.882 52.892 52.037 -0.046 0.000 0.623 68 A CB -0.677 18.304 19.000 -0.033 0.000 0.818 68 A HN 0.184 nan 8.150 nan 0.000 0.443 69 I N -0.165 120.337 120.570 -0.114 0.000 2.142 69 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 69 I C 2.358 178.408 176.117 -0.112 0.000 1.078 69 I CA 1.245 62.470 61.300 -0.125 0.000 1.343 69 I CB -0.435 37.456 38.000 -0.180 0.000 1.046 69 I HN 0.283 nan 8.210 nan 0.000 0.405 70 L N 0.749 121.842 121.223 -0.217 0.000 2.079 70 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 70 L C 2.799 179.681 176.870 0.020 0.000 1.081 70 L CA 1.851 56.624 54.840 -0.113 0.000 0.752 70 L CB -1.683 40.236 42.059 -0.233 0.000 0.896 70 L HN 0.438 nan 8.230 nan 0.000 0.433 71 D N 0.714 121.104 120.400 -0.017 0.000 2.092 71 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 71 D C 2.156 178.466 176.300 0.016 0.000 0.994 71 D CA 1.730 55.732 54.000 0.003 0.000 0.828 71 D CB -0.571 40.224 40.800 -0.007 0.000 0.963 71 D HN 0.296 nan 8.370 nan 0.000 0.450 72 L N -1.430 119.805 121.223 0.019 0.000 2.046 72 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 72 L C 2.704 179.605 176.870 0.051 0.000 1.077 72 L CA 1.426 56.280 54.840 0.024 0.000 0.747 72 L CB -0.438 41.632 42.059 0.018 0.000 0.896 72 L HN 0.422 nan 8.230 nan 0.000 0.432 73 Y N 1.059 121.324 120.300 -0.058 0.000 2.128 73 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 73 Y C 2.342 178.218 175.900 -0.039 0.000 1.154 73 Y CA 1.598 59.667 58.100 -0.052 0.000 1.149 73 Y CB -0.699 37.719 38.460 -0.070 0.000 0.976 73 Y HN 0.079 nan 8.280 nan 0.000 0.505 74 G N 0.318 109.109 108.800 -0.015 0.000 2.448 74 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 74 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 74 G C 1.287 176.123 174.900 -0.106 0.000 1.127 74 G CA 0.738 45.788 45.100 -0.084 0.000 0.766 74 G HN 0.520 nan 8.290 nan 0.000 0.552 75 R N 0.156 120.611 120.500 -0.076 0.000 2.586 75 R HA 0.355 4.695 4.340 -0.000 0.000 0.306 75 R C 1.189 177.439 176.300 -0.084 0.000 1.079 75 R CA 0.257 56.316 56.100 -0.069 0.000 1.083 75 R CB -0.377 29.901 30.300 -0.038 0.000 1.306 75 R HN 0.220 nan 8.270 nan 0.000 0.567 76 G N 1.283 109.999 108.800 -0.140 0.000 2.258 76 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.274 76 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.274 76 G C -0.353 174.506 174.900 -0.069 0.000 1.021 76 G CA 0.432 45.450 45.100 -0.137 0.000 0.798 76 G HN 0.595 nan 8.290 nan 0.000 0.507 77 E N 0.895 121.071 120.200 -0.041 0.000 2.277 77 E HA 0.373 4.723 4.350 -0.000 0.000 0.274 77 E C -2.070 174.537 176.600 0.012 0.000 1.022 77 E CA -1.874 54.518 56.400 -0.012 0.000 0.853 77 E CB 1.332 31.028 29.700 -0.008 0.000 1.086 77 E HN 0.203 nan 8.360 nan 0.000 0.397 78 P HA 0.054 nan 4.420 nan 0.000 0.271 78 P C -1.297 176.014 177.300 0.019 0.000 1.216 78 P CA -0.194 62.920 63.100 0.024 0.000 0.776 78 P CB 0.746 32.454 31.700 0.013 0.000 0.881 79 A N 2.696 125.530 122.820 0.022 0.000 2.508 79 A HA 0.537 4.857 4.320 -0.000 0.000 0.336 79 A C -0.217 177.352 177.584 -0.025 0.000 1.360 79 A CA -0.411 51.625 52.037 -0.002 0.000 0.841 79 A CB -0.155 18.845 19.000 -0.001 0.000 1.136 79 A HN 0.603 nan 8.150 nan 0.000 0.489 80 D N 0.777 121.156 120.400 -0.033 0.000 2.687 80 D HA 0.607 5.247 4.640 -0.000 0.000 0.264 80 D C 1.026 177.276 176.300 -0.084 0.000 1.091 80 D CA -0.002 53.967 54.000 -0.053 0.000 1.123 80 D CB 0.872 41.655 40.800 -0.028 0.000 1.407 80 D HN 0.197 nan 8.370 nan 0.000 0.591 81 A N -0.380 122.359 122.820 -0.135 0.000 1.978 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 81 A C 2.031 179.554 177.584 -0.101 0.000 1.170 81 A CA 1.915 53.819 52.037 -0.222 0.000 0.636 81 A CB -0.944 17.730 19.000 -0.544 0.000 0.810 81 A HN 0.352 nan 8.150 nan 0.000 0.448 82 V N 0.132 120.026 119.914 -0.033 0.000 2.346 82 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 82 V C 2.995 179.085 176.094 -0.006 0.000 1.037 82 V CA 2.340 64.642 62.300 0.004 0.000 1.029 82 V CB -1.239 30.598 31.823 0.024 0.000 0.663 82 V HN 0.823 nan 8.190 nan 0.000 0.454 83 T N -1.919 112.627 114.554 -0.013 0.000 2.812 83 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 83 T C 1.867 176.557 174.700 -0.017 0.000 1.042 83 T CA 1.522 63.616 62.100 -0.010 0.000 1.140 83 T CB -0.543 68.320 68.868 -0.008 0.000 0.870 83 T HN 0.182 nan 8.240 nan 0.000 0.445 84 V N 2.301 122.196 119.914 -0.031 0.000 2.343 84 V HA -0.090 4.030 4.120 -0.000 0.000 0.247 84 V C 3.263 179.341 176.094 -0.027 0.000 1.051 84 V CA 1.660 63.938 62.300 -0.037 0.000 1.036 84 V CB -1.440 30.347 31.823 -0.060 0.000 0.654 84 V HN 0.702 nan 8.190 nan 0.000 0.451 85 A N -0.015 122.790 122.820 -0.025 0.000 1.877 85 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 85 A C 2.446 180.031 177.584 0.002 0.000 1.186 85 A CA 2.174 54.207 52.037 -0.006 0.000 0.620 85 A CB -0.847 18.155 19.000 0.004 0.000 0.822 85 A HN 0.576 nan 8.150 nan 0.000 0.443 86 A N -0.261 122.559 122.820 0.001 0.000 1.908 86 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 86 A C 1.976 179.560 177.584 0.001 0.000 1.181 86 A CA 2.219 54.258 52.037 0.003 0.000 0.627 86 A CB -0.547 18.455 19.000 0.003 0.000 0.818 86 A HN 0.597 nan 8.150 nan 0.000 0.445 87 E N 0.152 120.349 120.200 -0.004 0.000 2.085 87 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 87 E C 1.791 178.390 176.600 -0.002 0.000 0.994 87 E CA 1.434 57.831 56.400 -0.004 0.000 0.801 87 E CB -0.408 29.286 29.700 -0.009 0.000 0.743 87 E HN 0.589 nan 8.360 nan 0.000 0.453 88 L N 0.359 121.581 121.223 -0.002 0.000 2.141 88 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 88 L C 2.178 179.051 176.870 0.005 0.000 1.094 88 L CA 1.290 56.131 54.840 0.003 0.000 0.763 88 L CB -0.352 41.711 42.059 0.007 0.000 0.908 88 L HN 0.210 nan 8.230 nan 0.000 0.437 89 D N 0.187 120.591 120.400 0.006 0.000 2.117 89 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 89 D C 2.296 178.599 176.300 0.005 0.000 0.982 89 D CA 1.048 55.052 54.000 0.007 0.000 0.828 89 D CB 0.107 40.912 40.800 0.009 0.000 0.967 89 D HN 0.018 nan 8.370 nan 0.000 0.464 90 R N -0.164 120.338 120.500 0.003 0.000 2.117 90 R HA -0.018 4.322 4.340 -0.000 0.000 0.243 90 R C 2.115 178.417 176.300 0.002 0.000 1.143 90 R CA 1.186 57.288 56.100 0.002 0.000 0.968 90 R CB 0.062 30.363 30.300 0.001 0.000 0.863 90 R HN 0.093 nan 8.270 nan 0.000 0.444 91 R N -1.144 119.358 120.500 0.003 0.000 2.299 91 R HA 0.059 4.399 4.340 -0.000 0.000 0.197 91 R C 0.806 177.107 176.300 0.002 0.000 0.971 91 R CA 0.599 56.700 56.100 0.003 0.000 1.030 91 R CB 0.458 30.760 30.300 0.003 0.000 0.932 91 R HN 0.483 nan 8.270 nan 0.000 0.477 92 G N 0.973 109.775 108.800 0.002 0.000 2.160 92 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 92 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 92 G C 0.425 175.325 174.900 0.000 0.000 1.008 92 G CA 0.070 45.171 45.100 0.001 0.000 0.724 92 G HN 0.327 nan 8.290 nan 0.000 0.514 93 L N -1.127 120.097 121.223 0.003 0.000 2.766 93 L HA 0.366 4.706 4.340 -0.000 0.000 0.242 93 L C 2.298 179.172 176.870 0.008 0.000 1.136 93 L CA -0.085 54.756 54.840 0.002 0.000 0.933 93 L CB 0.168 42.229 42.059 0.003 0.000 1.241 93 L HN 0.244 nan 8.230 nan 0.000 0.522 94 L N 1.036 122.266 121.223 0.011 0.000 2.095 94 L HA -0.063 4.277 4.340 -0.000 0.000 0.204 94 L C 3.049 179.931 176.870 0.020 0.000 1.080 94 L CA 2.090 56.943 54.840 0.021 0.000 0.759 94 L CB -0.646 41.425 42.059 0.021 0.000 0.914 94 L HN 0.199 nan 8.230 nan 0.000 0.439 95 R N -0.037 120.468 120.500 0.009 0.000 2.127 95 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 95 R C 2.367 178.661 176.300 -0.011 0.000 1.134 95 R CA 1.904 58.005 56.100 0.002 0.000 0.975 95 R CB -1.479 28.820 30.300 -0.002 0.000 0.865 95 R HN 0.532 nan 8.270 nan 0.000 0.447 96 R N 0.320 120.812 120.500 -0.013 0.000 2.092 96 R HA 0.005 4.345 4.340 -0.000 0.000 0.231 96 R C 2.413 178.686 176.300 -0.046 0.000 1.119 96 R CA 1.734 57.816 56.100 -0.030 0.000 0.970 96 R CB -0.407 29.877 30.300 -0.025 0.000 0.864 96 R HN 0.699 nan 8.270 nan 0.000 0.440 97 I N -3.807 116.756 120.570 -0.013 0.000 3.251 97 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 97 I C 0.946 177.025 176.117 -0.062 0.000 1.268 97 I CA 1.007 62.305 61.300 -0.003 0.000 1.449 97 I CB 0.556 38.641 38.000 0.141 0.000 1.083 97 I HN 0.250 nan 8.210 nan 0.000 0.464 98 G N 0.438 109.221 108.800 -0.028 0.000 2.154 98 G HA2 0.136 4.096 3.960 -0.000 0.000 0.186 98 G HA3 0.136 4.096 3.960 -0.000 0.000 0.186 98 G C 0.671 175.604 174.900 0.054 0.000 1.000 98 G CA -0.352 44.736 45.100 -0.020 0.000 0.664 98 G HN 1.514 nan 8.290 nan 0.000 0.513 99 G N -1.095 107.746 108.800 0.069 0.000 2.728 99 G HA2 0.337 4.297 3.960 -0.000 0.000 0.294 99 G HA3 0.337 4.297 3.960 -0.000 0.000 0.294 99 G C 1.155 176.120 174.900 0.109 0.000 1.342 99 G CA 1.016 46.162 45.100 0.075 0.000 0.866 99 G HN 1.854 nan 8.290 nan 0.000 0.534 100 A N -0.136 122.741 122.820 0.095 0.000 1.933 100 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 100 A C 0.674 178.371 177.584 0.188 0.000 1.175 100 A CA 2.916 55.020 52.037 0.111 0.000 0.628 100 A CB -1.291 17.778 19.000 0.114 0.000 0.814 100 A HN 0.579 nan 8.150 nan 0.000 0.444 101 P HA -0.193 nan 4.420 nan 0.000 0.217 101 P C 1.377 178.812 177.300 0.225 0.000 1.148 101 P CA 1.116 64.345 63.100 0.214 0.000 0.828 101 P CB -0.181 31.600 31.700 0.135 0.000 0.783 102 Y N 0.190 120.527 120.300 0.062 0.000 2.224 102 Y HA -0.190 4.360 4.550 -0.000 0.000 0.289 102 Y C 1.981 177.888 175.900 0.011 0.000 1.146 102 Y CA 0.982 59.105 58.100 0.039 0.000 1.182 102 Y CB -0.534 37.944 38.460 0.031 0.000 0.983 102 Y HN -0.192 nan 8.280 nan 0.000 0.524 103 L N -0.764 120.383 121.223 -0.127 0.000 2.079 103 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 103 L C 2.332 178.997 176.870 -0.341 0.000 1.081 103 L CA 1.166 55.825 54.840 -0.300 0.000 0.752 103 L CB -0.807 41.098 42.059 -0.256 0.000 0.896 103 L HN 0.411 nan 8.230 nan 0.000 0.433 104 H N -0.702 118.315 119.070 -0.088 0.000 2.389 104 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 104 H C 2.320 177.600 175.328 -0.081 0.000 1.081 104 H CA 1.775 57.784 56.048 -0.064 0.000 1.345 104 H CB -0.186 29.562 29.762 -0.022 0.000 1.393 104 H HN 0.298 nan 8.280 nan 0.000 0.520 105 T N 1.547 116.105 114.554 0.008 0.000 2.788 105 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 105 T C 2.419 177.030 174.700 -0.148 0.000 1.044 105 T CA 0.584 62.670 62.100 -0.023 0.000 1.139 105 T CB -0.192 68.735 68.868 0.099 0.000 0.867 105 T HN 0.184 nan 8.240 nan 0.000 0.454 106 L N 0.465 121.481 121.223 -0.344 0.000 2.027 106 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 106 L C 2.488 179.236 176.870 -0.202 0.000 1.074 106 L CA 0.846 55.476 54.840 -0.350 0.000 0.745 106 L CB -0.569 41.200 42.059 -0.483 0.000 0.898 106 L HN 0.219 nan 8.230 nan 0.000 0.433 107 I N -0.176 120.293 120.570 -0.169 0.000 2.194 107 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 107 I C 2.442 178.524 176.117 -0.058 0.000 1.093 107 I CA 1.535 62.776 61.300 -0.100 0.000 1.355 107 I CB -1.100 36.855 38.000 -0.075 0.000 1.046 107 I HN 0.200 nan 8.210 nan 0.000 0.413 108 S N -0.159 115.517 115.700 -0.040 0.000 2.547 108 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 108 S C 1.866 176.452 174.600 -0.024 0.000 0.980 108 S CA 0.840 59.032 58.200 -0.014 0.000 0.941 108 S CB -0.254 62.951 63.200 0.008 0.000 0.763 108 S HN 0.452 nan 8.310 nan 0.000 0.532 109 T N 1.686 116.208 114.554 -0.053 0.000 3.067 109 T HA 0.132 4.482 4.350 -0.000 0.000 0.261 109 T C 0.521 175.178 174.700 -0.071 0.000 1.110 109 T CA 0.525 62.586 62.100 -0.064 0.000 1.113 109 T CB 0.051 68.858 68.868 -0.102 0.000 0.917 109 T HN 0.356 nan 8.240 nan 0.000 0.499 110 V N -1.204 118.675 119.914 -0.058 0.000 2.876 110 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 110 V C -2.287 173.806 176.094 -0.001 0.000 1.085 110 V CA -2.030 60.254 62.300 -0.027 0.000 0.945 110 V CB 1.703 33.507 31.823 -0.032 0.000 1.017 110 V HN -0.189 nan 8.190 nan 0.000 0.428 111 P HA 0.088 nan 4.420 nan 0.000 0.214 111 P C 0.615 177.927 177.300 0.019 0.000 1.162 111 P CA 1.766 64.877 63.100 0.019 0.000 0.874 111 P CB 0.029 31.745 31.700 0.026 0.000 0.784 112 T N -5.200 109.371 114.554 0.029 0.000 2.804 112 T HA 0.703 5.053 4.350 -0.000 0.000 0.290 112 T C 0.248 174.973 174.700 0.042 0.000 1.099 112 T CA -0.420 61.697 62.100 0.028 0.000 1.011 112 T CB 1.369 70.253 68.868 0.027 0.000 1.291 112 T HN -0.047 nan 8.240 nan 0.000 0.523 113 A N -0.283 122.560 122.820 0.038 0.000 2.411 113 A HA 0.662 4.982 4.320 -0.000 0.000 0.251 113 A C 2.020 179.645 177.584 0.068 0.000 1.317 113 A CA 0.462 52.530 52.037 0.052 0.000 0.904 113 A CB -1.343 17.676 19.000 0.032 0.000 0.993 113 A HN 1.152 nan 8.150 nan 0.000 0.504 114 A N 0.805 123.664 122.820 0.066 0.000 1.933 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 114 A C 1.525 179.151 177.584 0.071 0.000 1.175 114 A CA 1.408 53.477 52.037 0.053 0.000 0.628 114 A CB -0.301 18.718 19.000 0.031 0.000 0.814 114 A HN 0.497 nan 8.150 nan 0.000 0.444 115 N N -0.057 118.719 118.700 0.127 0.000 2.313 115 N HA 0.262 5.002 4.740 -0.000 0.000 0.207 115 N C 1.339 177.002 175.510 0.254 0.000 1.141 115 N CA 0.724 53.859 53.050 0.141 0.000 0.830 115 N CB 0.169 38.719 38.487 0.104 0.000 1.008 115 N HN 0.462 nan 8.380 nan 0.000 0.481 116 A N 0.696 123.645 122.820 0.215 0.000 1.908 116 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 116 A C 2.297 179.980 177.584 0.165 0.000 1.181 116 A CA 1.912 54.078 52.037 0.214 0.000 0.627 116 A CB -0.984 18.091 19.000 0.124 0.000 0.818 116 A HN 0.325 nan 8.150 nan 0.000 0.445 117 G N -1.721 107.145 108.800 0.110 0.000 2.418 117 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 117 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 117 G C 1.553 176.486 174.900 0.055 0.000 1.158 117 G CA 1.259 46.401 45.100 0.071 0.000 0.771 117 G HN 0.659 nan 8.290 nan 0.000 0.545 118 Y N 0.285 120.537 120.300 -0.080 0.000 2.145 118 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 118 Y C 2.564 178.344 175.900 -0.200 0.000 1.145 118 Y CA 1.728 59.716 58.100 -0.186 0.000 1.148 118 Y CB -0.238 38.035 38.460 -0.311 0.000 0.981 118 Y HN 0.271 nan 8.280 nan 0.000 0.507 119 Y N -0.278 119.962 120.300 -0.100 0.000 2.293 119 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 119 Y C 2.617 178.406 175.900 -0.186 0.000 1.137 119 Y CA 0.791 58.778 58.100 -0.189 0.000 1.202 119 Y CB -0.495 37.955 38.460 -0.017 0.000 0.990 119 Y HN 0.280 nan 8.280 nan 0.000 0.537 120 A N -0.243 122.585 122.820 0.013 0.000 1.969 120 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 120 A C 2.391 179.897 177.584 -0.130 0.000 1.169 120 A CA 1.684 53.685 52.037 -0.060 0.000 0.635 120 A CB -1.002 17.992 19.000 -0.010 0.000 0.810 120 A HN 0.476 nan 8.150 nan 0.000 0.445 121 S N 0.159 115.773 115.700 -0.144 0.000 2.382 121 S HA -0.124 4.346 4.470 -0.000 0.000 0.228 121 S C 1.831 176.314 174.600 -0.195 0.000 1.027 121 S CA 1.352 59.458 58.200 -0.157 0.000 0.991 121 S CB -0.539 62.574 63.200 -0.145 0.000 0.823 121 S HN 0.366 nan 8.310 nan 0.000 0.469 122 I N 1.717 122.129 120.570 -0.264 0.000 2.252 122 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 122 I C 2.548 178.565 176.117 -0.166 0.000 1.102 122 I CA 0.861 62.027 61.300 -0.224 0.000 1.385 122 I CB -1.461 36.391 38.000 -0.246 0.000 1.064 122 I HN 0.250 nan 8.210 nan 0.000 0.414 123 V N 1.491 121.297 119.914 -0.179 0.000 2.343 123 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 123 V C 2.873 178.825 176.094 -0.237 0.000 1.051 123 V CA 1.723 63.885 62.300 -0.231 0.000 1.036 123 V CB -1.070 30.533 31.823 -0.367 0.000 0.654 123 V HN 0.439 nan 8.190 nan 0.000 0.451 124 A N -0.414 122.279 122.820 -0.213 0.000 1.883 124 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 124 A C 2.258 179.766 177.584 -0.126 0.000 1.186 124 A CA 2.149 54.085 52.037 -0.168 0.000 0.624 124 A CB -0.574 18.346 19.000 -0.134 0.000 0.822 124 A HN 0.600 nan 8.150 nan 0.000 0.444 125 E N -0.335 119.794 120.200 -0.118 0.000 2.038 125 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 125 E C 1.918 178.464 176.600 -0.089 0.000 1.000 125 E CA 1.503 57.846 56.400 -0.095 0.000 0.803 125 E CB -0.037 29.605 29.700 -0.097 0.000 0.750 125 E HN 0.361 nan 8.360 nan 0.000 0.448 126 K N -0.037 120.302 120.400 -0.101 0.000 2.147 126 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 126 K C 1.992 178.542 176.600 -0.084 0.000 1.049 126 K CA 1.031 57.262 56.287 -0.093 0.000 0.936 126 K CB -0.354 32.086 32.500 -0.100 0.000 0.722 126 K HN 0.178 nan 8.250 nan 0.000 0.446 127 A N 1.361 124.126 122.820 -0.093 0.000 1.930 127 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 127 A C 2.195 179.748 177.584 -0.051 0.000 1.175 127 A CA 0.970 52.965 52.037 -0.070 0.000 0.627 127 A CB -0.434 18.504 19.000 -0.104 0.000 0.815 127 A HN 0.193 nan 8.150 nan 0.000 0.443 128 L N -0.068 121.119 121.223 -0.059 0.000 1.976 128 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 128 L C 2.315 179.163 176.870 -0.037 0.000 1.071 128 L CA 1.801 56.614 54.840 -0.046 0.000 0.746 128 L CB -0.623 41.405 42.059 -0.052 0.000 0.890 128 L HN 0.403 nan 8.230 nan 0.000 0.432 129 L N -0.797 120.399 121.223 -0.044 0.000 2.127 129 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 129 L C 2.768 179.618 176.870 -0.034 0.000 1.089 129 L CA 1.487 56.303 54.840 -0.039 0.000 0.757 129 L CB -0.542 41.489 42.059 -0.048 0.000 0.899 129 L HN 0.325 nan 8.230 nan 0.000 0.434 130 R N 0.098 120.577 120.500 -0.035 0.000 2.073 130 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 130 R C 2.488 178.789 176.300 0.002 0.000 1.120 130 R CA 0.980 57.068 56.100 -0.021 0.000 0.967 130 R CB 0.006 30.297 30.300 -0.014 0.000 0.862 130 R HN 0.224 nan 8.270 nan 0.000 0.436 131 R N 0.126 120.627 120.500 0.002 0.000 2.115 131 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 131 R C 2.194 178.500 176.300 0.011 0.000 1.111 131 R CA 0.957 57.064 56.100 0.011 0.000 0.976 131 R CB -0.299 30.005 30.300 0.007 0.000 0.870 131 R HN 0.177 nan 8.270 nan 0.000 0.445 132 L N 0.554 121.777 121.223 0.000 0.000 2.046 132 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 132 L C 2.094 178.967 176.870 0.006 0.000 1.077 132 L CA 1.527 56.368 54.840 0.002 0.000 0.747 132 L CB -0.379 41.675 42.059 -0.008 0.000 0.896 132 L HN -0.112 nan 8.230 nan 0.000 0.432 133 V N -0.263 119.651 119.914 0.001 0.000 2.295 133 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 133 V C 2.476 178.577 176.094 0.011 0.000 1.049 133 V CA 2.110 64.412 62.300 0.002 0.000 1.024 133 V CB -0.604 31.216 31.823 -0.006 0.000 0.648 133 V HN 0.503 nan 8.190 nan 0.000 0.447 134 E N 0.224 120.434 120.200 0.016 0.000 2.077 134 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 134 E C 2.310 178.922 176.600 0.020 0.000 0.989 134 E CA 1.312 57.723 56.400 0.019 0.000 0.800 134 E CB -0.395 29.321 29.700 0.027 0.000 0.746 134 E HN 0.603 nan 8.360 nan 0.000 0.452 135 A N 1.276 124.114 122.820 0.030 0.000 1.877 135 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 135 A C 2.464 180.075 177.584 0.046 0.000 1.186 135 A CA 1.814 53.880 52.037 0.047 0.000 0.620 135 A CB -1.379 17.652 19.000 0.052 0.000 0.822 135 A HN 0.369 nan 8.150 nan 0.000 0.443 136 G N -0.603 108.216 108.800 0.031 0.000 2.491 136 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 136 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 136 G C 1.830 176.741 174.900 0.017 0.000 1.180 136 G CA 2.404 47.519 45.100 0.026 0.000 0.774 136 G HN 0.783 nan 8.290 nan 0.000 0.562 137 T N -0.794 113.765 114.554 0.009 0.000 2.867 137 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 137 T C 2.339 177.019 174.700 -0.034 0.000 1.057 137 T CA 1.277 63.378 62.100 0.001 0.000 1.136 137 T CB -0.258 68.612 68.868 0.003 0.000 0.874 137 T HN 0.354 nan 8.240 nan 0.000 0.466 138 R N 0.330 120.796 120.500 -0.055 0.000 2.092 138 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 138 R C 2.601 178.778 176.300 -0.204 0.000 1.119 138 R CA 1.282 57.275 56.100 -0.179 0.000 0.970 138 R CB -0.741 29.480 30.300 -0.133 0.000 0.864 138 R HN 0.315 nan 8.270 nan 0.000 0.440 139 V N 0.690 120.625 119.914 0.034 0.000 2.287 139 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 139 V C 2.403 178.533 176.094 0.061 0.000 1.053 139 V CA 1.710 64.106 62.300 0.160 0.000 1.027 139 V CB -0.396 31.497 31.823 0.117 0.000 0.646 139 V HN 0.121 nan 8.190 nan 0.000 0.447 140 V N -0.302 119.610 119.914 -0.002 0.000 2.282 140 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 140 V C 2.466 178.557 176.094 -0.005 0.000 1.057 140 V CA 2.400 64.674 62.300 -0.043 0.000 1.032 140 V CB -0.814 31.022 31.823 0.022 0.000 0.645 140 V HN 0.615 nan 8.190 nan 0.000 0.447 141 Q N -1.630 118.170 119.800 -0.000 0.000 2.167 141 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 141 Q C 2.113 178.101 176.000 -0.020 0.000 0.970 141 Q CA 1.874 57.675 55.803 -0.004 0.000 0.855 141 Q CB -0.252 28.407 28.738 -0.133 0.000 0.911 141 Q HN 0.756 nan 8.270 nan 0.000 0.438 142 Y N -0.408 119.910 120.300 0.030 0.000 2.242 142 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 142 Y C 2.484 178.379 175.900 -0.008 0.000 1.137 142 Y CA 0.554 58.662 58.100 0.013 0.000 1.181 142 Y CB -0.196 38.264 38.460 -0.000 0.000 0.989 142 Y HN 0.214 nan 8.280 nan 0.000 0.527 143 G N -1.055 107.794 108.800 0.083 0.000 2.408 143 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 143 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 143 G C 1.062 175.922 174.900 -0.067 0.000 1.150 143 G CA 0.712 45.779 45.100 -0.055 0.000 0.776 143 G HN 0.339 nan 8.290 nan 0.000 0.542 144 Y N 1.059 121.385 120.300 0.043 0.000 2.337 144 Y HA 0.231 4.781 4.550 -0.000 0.000 0.293 144 Y C 2.987 178.905 175.900 0.030 0.000 1.123 144 Y CA 0.232 58.348 58.100 0.026 0.000 1.201 144 Y CB -0.356 38.109 38.460 0.009 0.000 1.011 144 Y HN 0.254 nan 8.280 nan 0.000 0.545 145 A N -0.035 122.898 122.820 0.190 0.000 1.968 145 A HA 0.297 4.617 4.320 -0.000 0.000 0.217 145 A C 1.912 179.561 177.584 0.109 0.000 1.169 145 A CA 1.177 53.294 52.037 0.134 0.000 0.638 145 A CB -1.227 17.852 19.000 0.131 0.000 0.812 145 A HN 0.525 nan 8.150 nan 0.000 0.446 146 G N -1.532 107.330 108.800 0.104 0.000 2.641 146 G HA2 0.271 4.231 3.960 -0.000 0.000 0.254 146 G HA3 0.271 4.231 3.960 -0.000 0.000 0.254 146 G C 0.709 175.643 174.900 0.056 0.000 1.315 146 G CA 1.124 46.266 45.100 0.069 0.000 0.907 146 G HN 2.487 nan 8.290 nan 0.000 0.572 153 A N 0.804 123.605 122.820 -0.032 0.000 1.940 153 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 153 A C 2.075 179.625 177.584 -0.056 0.000 1.176 153 A CA 3.655 55.668 52.037 -0.039 0.000 0.631 153 A CB -0.725 nan 19.000 nan 0.000 0.814 153 A HN 1.708 nan 8.150 nan 0.000 0.446 154 E N -0.660 119.506 120.200 -0.057 0.000 2.150 154 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 154 E C 1.977 178.505 176.600 -0.120 0.000 0.985 154 E CA 1.384 57.738 56.400 -0.077 0.000 0.814 154 E CB -1.070 28.594 29.700 -0.060 0.000 0.752 154 E HN 0.456 nan 8.360 nan 0.000 0.466 155 V N 0.648 120.497 119.914 -0.108 0.000 2.358 155 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 155 V C 2.640 178.621 176.094 -0.189 0.000 1.047 155 V CA 1.580 63.787 62.300 -0.155 0.000 1.035 155 V CB -0.237 31.547 31.823 -0.064 0.000 0.658 155 V HN 0.474 nan 8.190 nan 0.000 0.452 156 V N 0.722 120.568 119.914 -0.113 0.000 2.343 156 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 156 V C 2.330 178.359 176.094 -0.110 0.000 1.051 156 V CA 2.502 64.748 62.300 -0.091 0.000 1.036 156 V CB -0.678 31.112 31.823 -0.055 0.000 0.654 156 V HN 0.645 nan 8.190 nan 0.000 0.451 157 D N -0.498 119.833 120.400 -0.116 0.000 2.144 157 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 157 D C 2.277 178.483 176.300 -0.157 0.000 0.984 157 D CA 1.068 54.999 54.000 -0.115 0.000 0.834 157 D CB 0.021 40.760 40.800 -0.101 0.000 0.955 157 D HN 0.160 nan 8.370 nan 0.000 0.465 158 R N 0.182 120.529 120.500 -0.255 0.000 2.073 158 R HA 0.106 4.446 4.340 -0.000 0.000 0.234 158 R C 2.232 178.319 176.300 -0.356 0.000 1.134 158 R CA 1.397 57.263 56.100 -0.389 0.000 0.952 158 R CB -0.947 28.914 30.300 -0.732 0.000 0.850 158 R HN 0.215 nan 8.270 nan 0.000 0.433 159 A N 0.412 123.025 122.820 -0.345 0.000 1.978 159 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 159 A C 1.970 179.559 177.584 0.008 0.000 1.170 159 A CA 1.532 53.535 52.037 -0.056 0.000 0.636 159 A CB -0.396 18.607 19.000 0.006 0.000 0.810 159 A HN 0.410 nan 8.150 nan 0.000 0.448 160 Q N -0.942 118.840 119.800 -0.029 0.000 2.137 160 Q HA 0.049 4.389 4.340 -0.000 0.000 0.198 160 Q C 2.405 178.433 176.000 0.046 0.000 0.960 160 Q CA 0.970 56.781 55.803 0.013 0.000 0.847 160 Q CB -0.317 28.416 28.738 -0.008 0.000 0.915 160 Q HN 0.665 nan 8.270 nan 0.000 0.448 161 A N 1.033 123.851 122.820 -0.004 0.000 1.978 161 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 161 A C 1.869 179.513 177.584 0.100 0.000 1.170 161 A CA 1.602 53.646 52.037 0.011 0.000 0.636 161 A CB -0.336 18.634 19.000 -0.050 0.000 0.810 161 A HN 0.212 nan 8.150 nan 0.000 0.448 162 E N -0.019 120.238 120.200 0.096 0.000 2.051 162 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 162 E C 1.776 178.446 176.600 0.117 0.000 0.991 162 E CA 1.276 57.753 56.400 0.129 0.000 0.799 162 E CB -0.151 29.657 29.700 0.179 0.000 0.748 162 E HN 0.539 nan 8.360 nan 0.000 0.449 163 I N -0.136 120.500 120.570 0.110 0.000 2.500 163 I HA -0.179 3.991 4.170 -0.000 0.000 0.252 163 I C 1.981 178.158 176.117 0.099 0.000 1.142 163 I CA 0.722 62.074 61.300 0.086 0.000 1.451 163 I CB -0.937 37.102 38.000 0.065 0.000 1.093 163 I HN 0.217 nan 8.210 nan 0.000 0.430 164 Y N 2.693 122.999 120.300 0.010 0.000 2.151 164 Y HA -0.368 4.182 4.550 -0.000 0.000 0.284 164 Y C 2.599 178.505 175.900 0.010 0.000 1.166 164 Y CA 2.665 60.769 58.100 0.007 0.000 1.163 164 Y CB -0.605 37.857 38.460 0.003 0.000 0.974 164 Y HN 0.363 nan 8.280 nan 0.000 0.511 165 D N -0.877 119.640 120.400 0.196 0.000 2.104 165 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 165 D C 2.130 178.439 176.300 0.015 0.000 0.994 165 D CA 2.354 56.421 54.000 0.111 0.000 0.830 165 D CB -1.149 39.721 40.800 0.117 0.000 0.959 165 D HN 0.258 nan 8.370 nan 0.000 0.452 166 V N 1.162 121.084 119.914 0.014 0.000 2.295 166 V HA 0.178 4.298 4.120 -0.000 0.000 0.246 166 V C 2.369 178.431 176.094 -0.053 0.000 1.049 166 V CA 1.079 63.371 62.300 -0.012 0.000 1.024 166 V CB -1.053 30.770 31.823 0.001 0.000 0.648 166 V HN 0.764 nan 8.190 nan 0.000 0.447 167 A N 0.000 122.772 122.820 -0.080 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 167 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486