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 1s5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGXXXXXX DATA SEQUENCE XXAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.880 176.094 -0.356 0.000 1.182 1 V CA 0.000 62.139 62.300 -0.268 0.000 1.235 1 V CB 0.000 31.570 31.823 -0.421 0.000 1.184 2 E N 1.271 121.246 120.200 -0.375 0.000 2.283 2 E HA 0.660 5.014 4.350 0.006 0.000 0.278 2 E C -1.569 174.798 176.600 -0.389 0.000 1.027 2 E CA -0.029 56.215 56.400 -0.260 0.000 0.843 2 E CB 1.211 30.828 29.700 -0.139 0.000 1.062 2 E HN 0.674 nan 8.360 nan 0.000 0.401 3 W N 2.283 123.597 121.300 0.024 0.000 2.785 3 W HA 0.354 5.018 4.660 0.006 0.000 0.333 3 W C -0.238 176.293 176.519 0.020 0.000 1.062 3 W CA -0.952 56.410 57.345 0.028 0.000 1.233 3 W CB 1.842 31.321 29.460 0.032 0.000 1.413 3 W HN 0.481 nan 8.180 nan 0.000 0.489 4 T N -1.775 112.955 114.554 0.293 0.000 2.934 4 T HA 0.210 4.563 4.350 0.006 0.000 0.283 4 T C 0.645 175.432 174.700 0.145 0.000 1.005 4 T CA -0.514 61.685 62.100 0.165 0.000 1.041 4 T CB 1.492 70.429 68.868 0.115 0.000 1.042 4 T HN 0.379 nan 8.240 nan 0.000 0.505 5 D N 0.708 121.160 120.400 0.087 0.000 2.117 5 D HA -0.083 4.560 4.640 0.006 0.000 0.197 5 D C 1.844 178.167 176.300 0.039 0.000 0.987 5 D CA 1.219 55.249 54.000 0.051 0.000 0.829 5 D CB -0.225 40.595 40.800 0.033 0.000 0.961 5 D HN 0.667 nan 8.370 nan 0.000 0.460 6 K N 1.593 122.021 120.400 0.047 0.000 2.044 6 K HA -0.188 4.135 4.320 0.006 0.000 0.210 6 K C 1.741 178.367 176.600 0.044 0.000 1.049 6 K CA 1.454 57.763 56.287 0.037 0.000 0.927 6 K CB -0.249 32.274 32.500 0.039 0.000 0.713 6 K HN 0.181 nan 8.250 nan 0.000 0.443 7 E N -0.005 120.249 120.200 0.090 0.000 2.031 7 E HA -0.156 4.198 4.350 0.006 0.000 0.193 7 E C 2.234 178.846 176.600 0.021 0.000 0.994 7 E CA 1.259 57.732 56.400 0.122 0.000 0.800 7 E CB -0.176 29.702 29.700 0.298 0.000 0.752 7 E HN 0.280 nan 8.360 nan 0.000 0.447 8 R N 0.653 121.138 120.500 -0.025 0.000 2.117 8 R HA -0.156 4.187 4.340 0.006 0.000 0.243 8 R C 2.621 178.855 176.300 -0.110 0.000 1.143 8 R CA 1.456 57.463 56.100 -0.155 0.000 0.968 8 R CB -0.410 29.816 30.300 -0.122 0.000 0.863 8 R HN 0.055 nan 8.270 nan 0.000 0.444 9 S N 0.544 116.213 115.700 -0.052 0.000 2.355 9 S HA -0.072 4.402 4.470 0.006 0.000 0.222 9 S C 1.920 176.492 174.600 -0.048 0.000 1.031 9 S CA 0.949 59.123 58.200 -0.043 0.000 0.993 9 S CB -0.056 63.130 63.200 -0.022 0.000 0.859 9 S HN 0.225 nan 8.310 nan 0.000 0.453 10 I N 1.165 121.716 120.570 -0.032 0.000 2.202 10 I HA -0.123 4.051 4.170 0.006 0.000 0.242 10 I C 2.230 178.338 176.117 -0.015 0.000 1.091 10 I CA 1.178 62.460 61.300 -0.031 0.000 1.368 10 I CB -0.416 37.581 38.000 -0.005 0.000 1.058 10 I HN 0.312 nan 8.210 nan 0.000 0.410 11 I N 0.166 120.731 120.570 -0.009 0.000 2.208 11 I HA -0.335 3.838 4.170 0.006 0.000 0.245 11 I C 2.794 178.942 176.117 0.052 0.000 1.097 11 I CA 1.606 62.911 61.300 0.009 0.000 1.363 11 I CB -0.382 37.479 38.000 -0.231 0.000 1.051 11 I HN 0.251 nan 8.210 nan 0.000 0.413 12 S N 0.312 115.984 115.700 -0.048 0.000 2.371 12 S HA -0.227 4.246 4.470 0.006 0.000 0.224 12 S C 1.893 176.504 174.600 0.018 0.000 1.029 12 S CA 1.703 59.888 58.200 -0.025 0.000 0.978 12 S CB -0.236 62.921 63.200 -0.072 0.000 0.833 12 S HN 0.411 nan 8.310 nan 0.000 0.466 13 D N 1.014 121.383 120.400 -0.050 0.000 2.117 13 D HA -0.044 4.600 4.640 0.006 0.000 0.197 13 D C 1.904 178.059 176.300 -0.242 0.000 0.987 13 D CA 1.057 54.961 54.000 -0.160 0.000 0.829 13 D CB -0.415 40.267 40.800 -0.196 0.000 0.961 13 D HN 0.512 nan 8.370 nan 0.000 0.460 14 I N -0.444 120.043 120.570 -0.138 0.000 2.163 14 I HA -0.290 3.884 4.170 0.006 0.000 0.243 14 I C 1.963 177.986 176.117 -0.156 0.000 1.085 14 I CA 0.896 62.084 61.300 -0.186 0.000 1.347 14 I CB -0.295 37.591 38.000 -0.190 0.000 1.044 14 I HN -0.046 nan 8.210 nan 0.000 0.408 15 F N 0.681 120.631 119.950 -0.001 0.000 2.604 15 F HA -0.138 4.391 4.527 0.004 0.000 0.298 15 F C 2.665 178.519 175.800 0.091 0.000 1.131 15 F CA 1.183 59.244 58.000 0.101 0.000 1.457 15 F CB -0.334 38.726 39.000 0.100 0.000 1.095 15 F HN 0.136 nan 8.300 nan 0.000 0.574 16 S N -2.179 113.640 115.700 0.199 0.000 2.503 16 S HA -0.027 4.447 4.470 0.006 0.000 0.217 16 S C 1.333 176.077 174.600 0.241 0.000 0.999 16 S CA 0.368 58.679 58.200 0.185 0.000 0.914 16 S CB -0.689 62.624 63.200 0.189 0.000 0.782 16 S HN 0.520 nan 8.310 nan 0.000 0.520 17 H N -0.167 118.893 119.070 -0.018 0.000 2.551 17 H HA 0.382 4.942 4.556 0.007 0.000 0.271 17 H C 0.342 175.639 175.328 -0.051 0.000 0.984 17 H CA -0.253 55.771 56.048 -0.039 0.000 1.164 17 H CB 0.231 29.971 29.762 -0.037 0.000 1.437 17 H HN 0.356 nan 8.280 nan 0.000 0.550 18 M N 2.328 121.975 119.600 0.078 0.000 2.146 18 M HA 0.029 4.513 4.480 0.006 0.000 0.357 18 M C -0.704 175.616 176.300 0.034 0.000 1.261 18 M CA -0.488 54.840 55.300 0.048 0.000 1.106 18 M CB 0.777 33.415 32.600 0.063 0.000 1.612 18 M HN -0.047 nan 8.290 nan 0.000 0.470 19 D N 4.141 124.562 120.400 0.035 0.000 2.380 19 D HA 0.083 4.727 4.640 0.006 0.000 0.230 19 D C 0.358 176.748 176.300 0.151 0.000 1.154 19 D CA 0.165 54.176 54.000 0.017 0.000 0.859 19 D CB 0.291 41.093 40.800 0.003 0.000 1.045 19 D HN 0.632 nan 8.370 nan 0.000 0.495 20 Y N 1.642 121.928 120.300 -0.024 0.000 2.181 20 Y HA -0.185 4.370 4.550 0.008 0.000 0.288 20 Y C 1.640 177.539 175.900 -0.002 0.000 1.146 20 Y CA 0.314 58.394 58.100 -0.033 0.000 1.164 20 Y CB 0.311 38.703 38.460 -0.114 0.000 0.982 20 Y HN 0.389 nan 8.280 nan 0.000 0.515 21 D N 0.016 120.523 120.400 0.179 0.000 2.309 21 D HA -0.148 4.495 4.640 0.006 0.000 0.212 21 D C 1.209 177.552 176.300 0.071 0.000 0.968 21 D CA 1.260 55.329 54.000 0.115 0.000 0.882 21 D CB -0.191 40.662 40.800 0.088 0.000 0.918 21 D HN 0.477 nan 8.370 nan 0.000 0.503 22 D N -0.024 120.414 120.400 0.063 0.000 2.320 22 D HA -0.045 4.599 4.640 0.006 0.000 0.228 22 D C 2.086 178.396 176.300 0.017 0.000 0.978 22 D CA 0.101 54.118 54.000 0.028 0.000 0.905 22 D CB 0.183 40.991 40.800 0.013 0.000 1.051 22 D HN -0.140 nan 8.370 nan 0.000 0.471 23 I N 1.162 121.746 120.570 0.023 0.000 2.286 23 I HA -0.039 4.134 4.170 0.006 0.000 0.248 23 I C 2.450 178.563 176.117 -0.007 0.000 1.115 23 I CA 1.255 62.551 61.300 -0.006 0.000 1.392 23 I CB -1.681 36.310 38.000 -0.015 0.000 1.065 23 I HN 0.141 nan 8.210 nan 0.000 0.418 24 G N 2.303 111.109 108.800 0.010 0.000 2.514 24 G HA2 -0.206 3.758 3.960 0.006 0.000 0.217 24 G HA3 -0.206 3.758 3.960 0.006 0.000 0.217 24 G C -0.424 174.471 174.900 -0.008 0.000 1.198 24 G CA 0.780 45.877 45.100 -0.005 0.000 0.780 24 G HN 0.301 nan 8.290 nan 0.000 0.565 25 P HA 0.019 nan 4.420 nan 0.000 0.216 25 P C 1.783 179.065 177.300 -0.029 0.000 1.153 25 P CA 1.341 64.431 63.100 -0.016 0.000 0.848 25 P CB 0.002 31.699 31.700 -0.005 0.000 0.787 26 K N -0.411 119.974 120.400 -0.026 0.000 2.057 26 K HA -0.090 4.234 4.320 0.006 0.000 0.207 26 K C 2.139 178.717 176.600 -0.036 0.000 1.049 26 K CA 1.558 57.824 56.287 -0.035 0.000 0.931 26 K CB -0.668 31.809 32.500 -0.038 0.000 0.714 26 K HN 0.037 nan 8.250 nan 0.000 0.440 27 A N 1.130 123.934 122.820 -0.027 0.000 1.898 27 A HA -0.138 4.185 4.320 0.006 0.000 0.216 27 A C 2.070 179.647 177.584 -0.011 0.000 1.181 27 A CA 1.117 53.145 52.037 -0.014 0.000 0.620 27 A CB -0.403 18.598 19.000 0.002 0.000 0.819 27 A HN 0.202 nan 8.150 nan 0.000 0.442 28 L N -0.238 120.971 121.223 -0.024 0.000 2.072 28 L HA -0.031 4.312 4.340 0.006 0.000 0.205 28 L C 2.569 179.394 176.870 -0.076 0.000 1.079 28 L CA 2.245 57.059 54.840 -0.042 0.000 0.752 28 L CB -0.637 41.384 42.059 -0.063 0.000 0.906 28 L HN 0.300 nan 8.230 nan 0.000 0.436 29 S N -0.295 115.360 115.700 -0.075 0.000 2.359 29 S HA -0.291 4.183 4.470 0.006 0.000 0.223 29 S C 2.087 176.642 174.600 -0.075 0.000 1.039 29 S CA 1.828 59.981 58.200 -0.078 0.000 1.042 29 S CB -0.454 62.709 63.200 -0.062 0.000 0.915 29 S HN 0.447 nan 8.310 nan 0.000 0.439 30 R N 0.189 120.650 120.500 -0.064 0.000 2.083 30 R HA -0.141 4.203 4.340 0.006 0.000 0.237 30 R C 2.732 178.983 176.300 -0.081 0.000 1.137 30 R CA 1.728 57.784 56.100 -0.073 0.000 0.951 30 R CB -0.877 29.388 30.300 -0.058 0.000 0.851 30 R HN 0.514 nan 8.270 nan 0.000 0.434 31 C N 0.658 119.941 119.300 -0.029 0.000 2.413 31 C HA -0.075 4.389 4.460 0.006 0.000 0.276 31 C C 2.563 177.529 174.990 -0.041 0.000 1.236 31 C CA 0.875 59.910 59.018 0.029 0.000 1.735 31 C CB -1.123 26.656 27.740 0.064 0.000 2.031 31 C HN 0.601 nan 8.230 nan 0.000 0.474 32 L N 0.174 121.359 121.223 -0.064 0.000 2.127 32 L HA -0.134 4.210 4.340 0.006 0.000 0.211 32 L C 2.387 179.186 176.870 -0.118 0.000 1.089 32 L CA 1.537 56.330 54.840 -0.077 0.000 0.757 32 L CB -0.508 41.508 42.059 -0.072 0.000 0.899 32 L HN 0.438 nan 8.230 nan 0.000 0.434 33 I N -1.427 119.064 120.570 -0.132 0.000 2.429 33 I HA -0.157 4.016 4.170 0.006 0.000 0.247 33 I C 2.291 178.267 176.117 -0.234 0.000 1.099 33 I CA 0.518 61.729 61.300 -0.147 0.000 1.422 33 I CB 0.008 37.938 38.000 -0.118 0.000 1.112 33 I HN -0.057 nan 8.210 nan 0.000 0.430 34 V N -0.243 119.469 119.914 -0.338 0.000 2.548 34 V HA -0.192 3.932 4.120 0.006 0.000 0.249 34 V C 0.222 175.785 176.094 -0.886 0.000 1.055 34 V CA 1.364 63.308 62.300 -0.593 0.000 1.065 34 V CB -0.617 30.767 31.823 -0.732 0.000 0.681 34 V HN 0.342 nan 8.190 nan 0.000 0.462 35 Y N -1.225 118.811 120.300 -0.440 0.000 2.562 35 Y HA 0.387 4.951 4.550 0.023 0.000 0.363 35 Y C -1.718 173.577 175.900 -1.009 0.000 0.991 35 Y CA -3.075 54.430 58.100 -0.992 0.000 1.121 35 Y CB 0.306 38.197 38.460 -0.948 0.000 1.159 35 Y HN 0.164 nan 8.280 nan 0.000 0.651 36 P HA -0.267 nan 4.420 nan 0.000 0.219 36 P C 1.216 178.480 177.300 -0.059 0.000 1.153 36 P CA 2.412 65.406 63.100 -0.177 0.000 0.865 36 P CB -0.080 31.613 31.700 -0.011 0.000 0.788 37 W N -0.607 120.736 121.300 0.073 0.000 2.611 37 W HA -0.031 4.624 4.660 -0.008 0.000 0.251 37 W C 1.383 177.917 176.519 0.025 0.000 1.265 37 W CA 1.327 58.692 57.345 0.035 0.000 1.295 37 W CB -2.354 27.123 29.460 0.028 0.000 1.129 37 W HN -0.031 nan 8.180 nan 0.000 0.630 38 T N -2.347 112.181 114.554 -0.044 0.000 3.113 38 T HA -0.009 4.345 4.350 0.006 0.000 0.256 38 T C 1.480 176.281 174.700 0.168 0.000 1.131 38 T CA 0.757 62.920 62.100 0.105 0.000 1.074 38 T CB -0.330 68.572 68.868 0.058 0.000 0.944 38 T HN 0.406 nan 8.240 nan 0.000 0.516 39 Q N 1.259 121.118 119.800 0.098 0.000 2.364 39 Q HA -0.022 4.321 4.340 0.006 0.000 0.207 39 Q C 2.185 178.230 176.000 0.074 0.000 0.970 39 Q CA 0.769 56.662 55.803 0.151 0.000 0.888 39 Q CB -0.196 28.588 28.738 0.078 0.000 0.951 39 Q HN 0.746 nan 8.270 nan 0.000 0.469 40 R N -0.518 119.925 120.500 -0.094 0.000 2.343 40 R HA -0.047 4.297 4.340 0.006 0.000 0.202 40 R C 0.537 176.589 176.300 -0.414 0.000 1.023 40 R CA 0.786 56.752 56.100 -0.223 0.000 1.084 40 R CB 0.060 30.216 30.300 -0.240 0.000 0.956 40 R HN 0.259 nan 8.270 nan 0.000 0.478 41 H N -0.717 118.218 119.070 -0.225 0.000 2.755 41 H HA 0.163 4.721 4.556 0.003 0.000 0.273 41 H C -0.318 174.423 175.328 -0.978 0.000 1.055 41 H CA 0.009 55.695 56.048 -0.603 0.000 1.191 41 H CB 0.491 29.772 29.762 -0.802 0.000 1.536 41 H HN 0.251 nan 8.280 nan 0.000 0.529 42 F N -0.220 119.750 119.950 0.033 0.000 2.810 42 F HA 0.261 4.789 4.527 0.003 0.000 0.353 42 F C 1.499 177.300 175.800 0.002 0.000 1.227 42 F CA -0.121 57.886 58.000 0.011 0.000 1.210 42 F CB 0.738 39.742 39.000 0.007 0.000 1.039 42 F HN -0.151 nan 8.300 nan 0.000 0.509 43 S N -0.148 115.586 115.700 0.057 0.000 2.461 43 S HA 0.099 4.573 4.470 0.006 0.000 0.228 43 S C 1.581 176.204 174.600 0.038 0.000 1.005 43 S CA 0.580 58.805 58.200 0.042 0.000 0.942 43 S CB -0.111 63.089 63.200 -0.000 0.000 0.776 43 S HN 0.456 nan 8.310 nan 0.000 0.514 54 I N 1.235 121.792 120.570 -0.021 0.000 2.179 54 I HA -0.188 3.985 4.170 0.006 0.000 0.242 54 I C 2.199 178.291 176.117 -0.042 0.000 1.088 54 I CA 1.841 63.120 61.300 -0.034 0.000 1.357 54 I CB -0.185 37.789 38.000 -0.044 0.000 1.051 54 I HN 0.439 nan 8.210 nan 0.000 0.409 55 I N 0.421 120.968 120.570 -0.038 0.000 2.567 55 I HA -0.188 3.986 4.170 0.006 0.000 0.257 55 I C 2.175 178.276 176.117 -0.026 0.000 1.184 55 I CA 1.389 62.668 61.300 -0.036 0.000 1.451 55 I CB -0.530 37.450 38.000 -0.033 0.000 1.089 55 I HN 0.278 nan 8.210 nan 0.000 0.441 56 G N -0.313 108.475 108.800 -0.020 0.000 3.044 56 G HA2 -0.047 3.917 3.960 0.006 0.000 0.223 56 G HA3 -0.047 3.917 3.960 0.006 0.000 0.223 56 G C 0.568 175.464 174.900 -0.007 0.000 1.123 56 G CA -0.272 44.821 45.100 -0.011 0.000 0.765 56 G HN 0.191 nan 8.290 nan 0.000 0.546 57 N N 1.526 120.220 118.700 -0.011 0.000 2.452 57 N HA 0.213 4.957 4.740 0.006 0.000 0.266 57 N C 1.492 177.002 175.510 0.001 0.000 1.209 57 N CA 0.435 53.484 53.050 -0.002 0.000 0.929 57 N CB 1.529 40.013 38.487 -0.005 0.000 1.063 57 N HN 0.030 nan 8.380 nan 0.000 0.472 58 A N 4.769 127.598 122.820 0.015 0.000 2.015 58 A HA -0.133 4.190 4.320 0.006 0.000 0.219 58 A C 1.814 179.420 177.584 0.037 0.000 1.163 58 A CA 0.900 52.951 52.037 0.024 0.000 0.646 58 A CB -0.165 18.852 19.000 0.028 0.000 0.806 58 A HN 0.785 nan 8.150 nan 0.000 0.448 59 N N 0.196 118.924 118.700 0.047 0.000 2.188 59 N HA -0.106 4.638 4.740 0.006 0.000 0.184 59 N C 1.685 177.232 175.510 0.062 0.000 1.018 59 N CA 1.590 54.689 53.050 0.081 0.000 0.858 59 N CB -0.277 38.277 38.487 0.111 0.000 0.989 59 N HN 0.309 nan 8.380 nan 0.000 0.426 60 V N 1.652 121.548 119.914 -0.029 0.000 2.379 60 V HA -0.094 4.030 4.120 0.006 0.000 0.245 60 V C 2.503 178.555 176.094 -0.070 0.000 1.044 60 V CA 1.509 63.705 62.300 -0.173 0.000 1.036 60 V CB -0.839 30.848 31.823 -0.226 0.000 0.664 60 V HN 0.233 nan 8.190 nan 0.000 0.453 61 A N 0.341 123.148 122.820 -0.023 0.000 1.883 61 A HA -0.171 4.153 4.320 0.006 0.000 0.217 61 A C 2.441 180.048 177.584 0.039 0.000 1.186 61 A CA 2.277 54.316 52.037 0.004 0.000 0.624 61 A CB -0.866 18.142 19.000 0.012 0.000 0.822 61 A HN 0.563 nan 8.150 nan 0.000 0.444 62 A N -1.413 121.446 122.820 0.065 0.000 1.902 62 A HA -0.241 4.083 4.320 0.006 0.000 0.217 62 A C 2.162 179.821 177.584 0.125 0.000 1.181 62 A CA 1.787 53.881 52.037 0.095 0.000 0.623 62 A CB -0.963 18.098 19.000 0.101 0.000 0.818 62 A HN 0.774 nan 8.150 nan 0.000 0.443 63 H N -0.330 118.779 119.070 0.064 0.000 2.423 63 H HA -0.067 4.491 4.556 0.004 0.000 0.297 63 H C 2.190 177.566 175.328 0.079 0.000 1.075 63 H CA 1.418 57.531 56.048 0.107 0.000 1.342 63 H CB -0.270 29.598 29.762 0.177 0.000 1.395 63 H HN 0.426 nan 8.280 nan 0.000 0.530 64 G N 1.179 109.976 108.800 -0.005 0.000 2.418 64 G HA2 -0.193 3.771 3.960 0.006 0.000 0.217 64 G HA3 -0.193 3.771 3.960 0.006 0.000 0.217 64 G C 1.924 176.792 174.900 -0.052 0.000 1.158 64 G CA 0.805 45.876 45.100 -0.048 0.000 0.771 64 G HN 0.392 nan 8.290 nan 0.000 0.545 65 I N 0.310 120.890 120.570 0.017 0.000 2.202 65 I HA -0.135 4.038 4.170 0.006 0.000 0.242 65 I C 2.777 178.984 176.117 0.150 0.000 1.091 65 I CA 1.128 62.488 61.300 0.100 0.000 1.368 65 I CB -0.185 37.920 38.000 0.175 0.000 1.058 65 I HN 0.117 nan 8.210 nan 0.000 0.410 66 K N 0.437 120.883 120.400 0.076 0.000 2.103 66 K HA -0.154 4.169 4.320 0.006 0.000 0.207 66 K C 2.075 178.673 176.600 -0.002 0.000 1.048 66 K CA 1.233 57.561 56.287 0.068 0.000 0.930 66 K CB -0.279 32.227 32.500 0.009 0.000 0.716 66 K HN 0.170 nan 8.250 nan 0.000 0.444 67 V N 1.415 121.233 119.914 -0.161 0.000 2.287 67 V HA -0.244 3.879 4.120 0.006 0.000 0.248 67 V C 2.152 178.210 176.094 -0.061 0.000 1.053 67 V CA 1.532 63.755 62.300 -0.128 0.000 1.027 67 V CB -0.342 31.392 31.823 -0.149 0.000 0.646 67 V HN 0.199 nan 8.190 nan 0.000 0.447 68 L N -0.725 120.416 121.223 -0.137 0.000 2.131 68 L HA -0.140 4.204 4.340 0.006 0.000 0.210 68 L C 2.285 178.922 176.870 -0.389 0.000 1.092 68 L CA 1.862 56.505 54.840 -0.328 0.000 0.759 68 L CB -1.038 40.622 42.059 -0.666 0.000 0.903 68 L HN 0.419 nan 8.230 nan 0.000 0.435 69 H N -1.887 117.100 119.070 -0.139 0.000 2.457 69 H HA -0.020 4.540 4.556 0.006 0.000 0.294 69 H C 2.106 177.466 175.328 0.052 0.000 1.064 69 H CA 1.149 57.216 56.048 0.032 0.000 1.330 69 H CB -0.076 29.746 29.762 0.100 0.000 1.395 69 H HN 0.353 nan 8.280 nan 0.000 0.541 70 G N -0.333 108.564 108.800 0.162 0.000 2.464 70 G HA2 -0.104 3.859 3.960 0.006 0.000 0.217 70 G HA3 -0.104 3.859 3.960 0.006 0.000 0.217 70 G C 1.487 176.547 174.900 0.266 0.000 1.138 70 G CA 0.148 45.372 45.100 0.207 0.000 0.793 70 G HN 0.272 nan 8.290 nan 0.000 0.539 71 L N 0.354 121.672 121.223 0.158 0.000 2.179 71 L HA -0.002 4.342 4.340 0.006 0.000 0.208 71 L C 2.500 179.395 176.870 0.042 0.000 1.096 71 L CA 1.052 56.013 54.840 0.201 0.000 0.779 71 L CB -0.225 41.995 42.059 0.268 0.000 0.922 71 L HN 0.230 nan 8.230 nan 0.000 0.443 72 D N 0.569 120.906 120.400 -0.105 0.000 2.178 72 D HA -0.241 4.403 4.640 0.006 0.000 0.201 72 D C 2.182 178.424 176.300 -0.097 0.000 0.980 72 D CA 1.037 54.914 54.000 -0.205 0.000 0.842 72 D CB 0.165 41.005 40.800 0.068 0.000 0.948 72 D HN 0.212 nan 8.370 nan 0.000 0.472 73 R N -0.054 120.445 120.500 -0.002 0.000 2.070 73 R HA -0.104 4.240 4.340 0.006 0.000 0.233 73 R C 2.432 178.674 176.300 -0.096 0.000 1.137 73 R CA 1.644 57.713 56.100 -0.052 0.000 0.945 73 R CB -0.635 29.614 30.300 -0.085 0.000 0.845 73 R HN 0.197 nan 8.270 nan 0.000 0.430 74 G N -0.419 108.379 108.800 -0.003 0.000 2.509 74 G HA2 -0.127 3.837 3.960 0.006 0.000 0.218 74 G HA3 -0.127 3.837 3.960 0.006 0.000 0.218 74 G C 1.289 176.255 174.900 0.110 0.000 1.124 74 G CA 0.475 45.630 45.100 0.093 0.000 0.776 74 G HN 0.224 nan 8.290 nan 0.000 0.547 75 V N 0.151 120.020 119.914 -0.075 0.000 2.667 75 V HA -0.035 4.089 4.120 0.006 0.000 0.252 75 V C 2.452 178.412 176.094 -0.223 0.000 1.065 75 V CA 1.583 63.685 62.300 -0.330 0.000 1.083 75 V CB -0.146 31.317 31.823 -0.601 0.000 0.692 75 V HN 0.338 nan 8.190 nan 0.000 0.468 76 K N 0.566 120.878 120.400 -0.147 0.000 2.459 76 K HA 0.103 4.427 4.320 0.006 0.000 0.193 76 K C 0.159 176.704 176.600 -0.092 0.000 1.030 76 K CA 0.337 56.559 56.287 -0.109 0.000 1.026 76 K CB 0.139 32.591 32.500 -0.079 0.000 0.809 76 K HN 0.412 nan 8.250 nan 0.000 0.504 77 N N 0.507 119.156 118.700 -0.086 0.000 2.646 77 N HA 0.146 4.890 4.740 0.006 0.000 0.303 77 N C 0.311 175.810 175.510 -0.019 0.000 1.921 77 N CA -0.019 52.996 53.050 -0.058 0.000 0.872 77 N CB 0.672 39.115 38.487 -0.073 0.000 1.327 77 N HN 0.034 nan 8.380 nan 0.000 0.492 78 M N -0.384 119.175 119.600 -0.068 0.000 2.267 78 M HA -0.086 4.398 4.480 0.006 0.000 0.263 78 M C 0.115 176.514 176.300 0.165 0.000 1.063 78 M CA 1.485 56.744 55.300 -0.068 0.000 1.090 78 M CB 0.030 32.337 32.600 -0.488 0.000 1.392 78 M HN 0.019 nan 8.290 nan 0.000 0.422 79 D N -0.250 120.219 120.400 0.115 0.000 2.358 79 D HA 0.075 4.718 4.640 0.006 0.000 0.224 79 D C -0.003 176.365 176.300 0.114 0.000 1.123 79 D CA 0.369 54.473 54.000 0.174 0.000 0.833 79 D CB -0.171 40.703 40.800 0.123 0.000 0.946 79 D HN 0.281 nan 8.370 nan 0.000 0.505 80 N N 0.401 119.157 118.700 0.093 0.000 2.581 80 N HA 0.136 4.879 4.740 0.006 0.000 0.274 80 N C 0.741 176.273 175.510 0.037 0.000 1.629 80 N CA -0.018 53.062 53.050 0.050 0.000 0.884 80 N CB 0.239 38.733 38.487 0.012 0.000 1.423 80 N HN -0.118 nan 8.380 nan 0.000 0.507 81 I N -0.082 120.547 120.570 0.098 0.000 2.193 81 I HA -0.094 4.080 4.170 0.006 0.000 0.240 81 I C 2.360 178.551 176.117 0.123 0.000 1.084 81 I CA 1.218 62.592 61.300 0.123 0.000 1.365 81 I CB -0.249 37.885 38.000 0.223 0.000 1.064 81 I HN 0.338 nan 8.210 nan 0.000 0.410 82 A N 0.898 123.775 122.820 0.095 0.000 1.948 82 A HA -0.232 4.091 4.320 0.006 0.000 0.220 82 A C 2.475 180.090 177.584 0.051 0.000 1.177 82 A CA 2.196 54.276 52.037 0.071 0.000 0.636 82 A CB -0.783 18.238 19.000 0.036 0.000 0.815 82 A HN 0.483 nan 8.150 nan 0.000 0.449 83 A N -1.525 121.307 122.820 0.021 0.000 1.898 83 A HA 0.012 4.336 4.320 0.006 0.000 0.214 83 A C 2.226 179.783 177.584 -0.046 0.000 1.183 83 A CA 1.941 53.975 52.037 -0.005 0.000 0.622 83 A CB -1.112 17.882 19.000 -0.010 0.000 0.824 83 A HN 0.400 nan 8.150 nan 0.000 0.444 84 T N -1.193 113.294 114.554 -0.112 0.000 2.849 84 T HA -0.144 4.209 4.350 0.006 0.000 0.270 84 T C 1.064 175.535 174.700 -0.382 0.000 1.066 84 T CA 1.663 63.593 62.100 -0.283 0.000 1.130 84 T CB -0.397 68.206 68.868 -0.442 0.000 0.864 84 T HN 0.659 nan 8.240 nan 0.000 0.481 85 Y N -0.371 119.909 120.300 -0.033 0.000 2.481 85 Y HA 0.528 5.084 4.550 0.011 0.000 0.247 85 Y C 2.218 178.096 175.900 -0.037 0.000 1.151 85 Y CA -0.383 57.690 58.100 -0.046 0.000 1.238 85 Y CB -0.023 38.379 38.460 -0.097 0.000 1.179 85 Y HN 0.122 nan 8.280 nan 0.000 0.524 86 A N 1.016 123.886 122.820 0.084 0.000 1.997 86 A HA -0.281 4.042 4.320 0.006 0.000 0.221 86 A C 2.018 179.634 177.584 0.053 0.000 1.172 86 A CA 2.355 54.424 52.037 0.052 0.000 0.645 86 A CB -0.561 18.455 19.000 0.026 0.000 0.813 86 A HN 0.600 nan 8.150 nan 0.000 0.454 87 D N -0.080 120.353 120.400 0.055 0.000 2.120 87 D HA -0.110 4.534 4.640 0.006 0.000 0.202 87 D C 1.966 178.319 176.300 0.089 0.000 0.972 87 D CA 1.050 55.082 54.000 0.054 0.000 0.837 87 D CB -0.762 40.060 40.800 0.036 0.000 0.989 87 D HN 0.466 nan 8.370 nan 0.000 0.469 88 L N 0.742 122.050 121.223 0.142 0.000 2.083 88 L HA -0.150 4.194 4.340 0.006 0.000 0.209 88 L C 2.902 179.918 176.870 0.242 0.000 1.083 88 L CA 1.074 56.047 54.840 0.222 0.000 0.752 88 L CB -0.457 41.769 42.059 0.278 0.000 0.899 88 L HN 0.114 nan 8.230 nan 0.000 0.433 89 S N -0.564 115.210 115.700 0.123 0.000 2.353 89 S HA -0.222 4.252 4.470 0.006 0.000 0.222 89 S C 1.935 176.593 174.600 0.097 0.000 1.035 89 S CA 2.263 60.497 58.200 0.056 0.000 1.025 89 S CB -0.213 62.990 63.200 0.005 0.000 0.902 89 S HN 0.440 nan 8.310 nan 0.000 0.440 90 T N 2.321 116.917 114.554 0.071 0.000 2.915 90 T HA 0.002 4.356 4.350 0.006 0.000 0.269 90 T C 1.634 176.352 174.700 0.030 0.000 1.071 90 T CA 1.155 63.283 62.100 0.048 0.000 1.132 90 T CB -0.345 68.541 68.868 0.030 0.000 0.878 90 T HN 0.318 nan 8.240 nan 0.000 0.479 91 L N 0.739 121.984 121.223 0.036 0.000 2.027 91 L HA -0.019 4.325 4.340 0.006 0.000 0.206 91 L C 2.119 178.911 176.870 -0.129 0.000 1.074 91 L CA 1.934 56.739 54.840 -0.059 0.000 0.745 91 L CB -0.587 41.421 42.059 -0.084 0.000 0.898 91 L HN 0.235 nan 8.230 nan 0.000 0.433 92 H N -1.896 117.189 119.070 0.024 0.000 2.457 92 H HA -0.033 4.528 4.556 0.008 0.000 0.294 92 H C 2.368 177.698 175.328 0.002 0.000 1.064 92 H CA 1.305 57.375 56.048 0.036 0.000 1.330 92 H CB 0.053 29.956 29.762 0.236 0.000 1.395 92 H HN 0.446 nan 8.280 nan 0.000 0.541 93 S N -0.352 115.421 115.700 0.121 0.000 2.370 93 S HA -0.077 4.397 4.470 0.006 0.000 0.214 93 S C 2.052 176.652 174.600 -0.000 0.000 1.033 93 S CA 0.550 58.806 58.200 0.093 0.000 0.941 93 S CB 0.030 63.300 63.200 0.116 0.000 0.886 93 S HN 0.247 nan 8.310 nan 0.000 0.521 94 E N 1.475 121.661 120.200 -0.024 0.000 2.023 94 E HA -0.117 4.237 4.350 0.006 0.000 0.196 94 E C 2.077 178.530 176.600 -0.246 0.000 1.003 94 E CA 1.583 57.952 56.400 -0.051 0.000 0.809 94 E CB -0.159 29.528 29.700 -0.023 0.000 0.755 94 E HN 0.538 nan 8.360 nan 0.000 0.449 95 K N -0.810 119.415 120.400 -0.292 0.000 2.141 95 K HA -0.013 4.310 4.320 0.006 0.000 0.202 95 K C 1.764 178.027 176.600 -0.562 0.000 1.045 95 K CA 0.393 56.455 56.287 -0.375 0.000 0.971 95 K CB 0.002 32.383 32.500 -0.198 0.000 0.795 95 K HN 0.079 nan 8.250 nan 0.000 0.459 96 L N 1.417 122.396 121.223 -0.407 0.000 2.313 96 L HA -0.022 4.322 4.340 0.006 0.000 0.214 96 L C 0.047 176.802 176.870 -0.191 0.000 1.119 96 L CA 1.297 55.954 54.840 -0.306 0.000 0.809 96 L CB -0.998 40.879 42.059 -0.304 0.000 0.933 96 L HN 0.340 nan 8.230 nan 0.000 0.449 97 H N -1.743 117.326 119.070 -0.001 0.000 2.692 97 H HA -0.113 4.446 4.556 0.004 0.000 0.316 97 H C -0.065 175.297 175.328 0.058 0.000 1.176 97 H CA 0.199 56.272 56.048 0.041 0.000 1.142 97 H CB -2.126 27.671 29.762 0.058 0.000 1.475 97 H HN 0.016 nan 8.280 nan 0.000 0.423 98 V N 0.966 120.882 119.914 0.004 0.000 2.432 98 V HA 0.051 4.174 4.120 0.006 0.000 0.275 98 V C 1.056 177.126 176.094 -0.041 0.000 1.043 98 V CA -0.398 61.791 62.300 -0.185 0.000 0.925 98 V CB 1.632 33.210 31.823 -0.408 0.000 0.985 98 V HN 0.333 nan 8.190 nan 0.000 0.466 99 D N 7.248 127.653 120.400 0.009 0.000 2.425 99 D HA 0.130 4.774 4.640 0.006 0.000 0.247 99 D C -1.110 175.150 176.300 -0.067 0.000 1.147 99 D CA -1.069 52.943 54.000 0.020 0.000 0.879 99 D CB 1.325 42.157 40.800 0.054 0.000 1.179 99 D HN 0.309 nan 8.370 nan 0.000 0.456 100 P HA -0.151 nan 4.420 nan 0.000 0.223 100 P C 0.590 177.964 177.300 0.125 0.000 1.144 100 P CA 0.851 64.077 63.100 0.209 0.000 0.783 100 P CB 0.300 32.125 31.700 0.208 0.000 0.771 101 D N -0.150 120.269 120.400 0.032 0.000 2.219 101 D HA -0.125 4.519 4.640 0.006 0.000 0.205 101 D C 1.627 177.911 176.300 -0.026 0.000 0.970 101 D CA 0.789 54.803 54.000 0.023 0.000 0.851 101 D CB -0.357 40.459 40.800 0.027 0.000 0.943 101 D HN -0.088 nan 8.370 nan 0.000 0.488 102 N N -0.409 118.219 118.700 -0.121 0.000 2.289 102 N HA -0.136 4.608 4.740 0.006 0.000 0.184 102 N C 1.194 176.550 175.510 -0.257 0.000 1.016 102 N CA 0.633 53.565 53.050 -0.198 0.000 0.872 102 N CB -0.332 37.999 38.487 -0.260 0.000 0.973 102 N HN 0.307 nan 8.380 nan 0.000 0.433 103 F N 1.227 121.153 119.950 -0.041 0.000 2.259 103 F HA 0.040 4.565 4.527 -0.004 0.000 0.298 103 F C 2.269 178.020 175.800 -0.081 0.000 1.088 103 F CA 0.667 58.618 58.000 -0.082 0.000 1.358 103 F CB -0.275 38.648 39.000 -0.128 0.000 1.040 103 F HN -0.055 nan 8.300 nan 0.000 0.505 104 K N 1.281 121.734 120.400 0.089 0.000 2.057 104 K HA -0.131 4.193 4.320 0.006 0.000 0.207 104 K C 1.974 178.555 176.600 -0.031 0.000 1.049 104 K CA 1.395 57.695 56.287 0.020 0.000 0.931 104 K CB -0.652 31.851 32.500 0.004 0.000 0.714 104 K HN 0.302 nan 8.250 nan 0.000 0.440 105 L N 0.531 121.693 121.223 -0.103 0.000 2.027 105 L HA -0.186 4.158 4.340 0.006 0.000 0.206 105 L C 2.607 179.456 176.870 -0.036 0.000 1.074 105 L CA 0.691 55.406 54.840 -0.209 0.000 0.745 105 L CB -0.596 41.193 42.059 -0.450 0.000 0.898 105 L HN 0.125 nan 8.230 nan 0.000 0.433 106 L N -0.547 120.677 121.223 0.001 0.000 2.131 106 L HA -0.179 4.165 4.340 0.006 0.000 0.210 106 L C 2.709 179.617 176.870 0.063 0.000 1.092 106 L CA 1.641 56.513 54.840 0.053 0.000 0.759 106 L CB -0.503 41.598 42.059 0.070 0.000 0.903 106 L HN 0.168 nan 8.230 nan 0.000 0.435 107 S N -0.620 115.109 115.700 0.047 0.000 2.353 107 S HA -0.214 4.260 4.470 0.006 0.000 0.222 107 S C 1.705 176.352 174.600 0.077 0.000 1.035 107 S CA 1.707 59.929 58.200 0.038 0.000 1.025 107 S CB -0.391 62.811 63.200 0.003 0.000 0.902 107 S HN 0.604 nan 8.310 nan 0.000 0.440 108 D N 0.550 120.996 120.400 0.078 0.000 2.144 108 D HA -0.052 4.591 4.640 0.006 0.000 0.199 108 D C 2.144 178.513 176.300 0.114 0.000 0.984 108 D CA 1.034 55.099 54.000 0.108 0.000 0.834 108 D CB -0.759 40.110 40.800 0.114 0.000 0.955 108 D HN 0.431 nan 8.370 nan 0.000 0.465 109 C N 0.450 119.818 119.300 0.112 0.000 2.429 109 C HA -0.032 4.432 4.460 0.006 0.000 0.277 109 C C 2.841 177.865 174.990 0.056 0.000 1.262 109 C CA -0.075 58.992 59.018 0.082 0.000 1.733 109 C CB -0.881 26.907 27.740 0.081 0.000 2.010 109 C HN 0.340 nan 8.230 nan 0.000 0.483 110 I N 0.724 121.346 120.570 0.087 0.000 2.179 110 I HA -0.216 3.957 4.170 0.006 0.000 0.242 110 I C 2.562 178.748 176.117 0.116 0.000 1.088 110 I CA 1.768 63.133 61.300 0.108 0.000 1.357 110 I CB -0.890 37.222 38.000 0.188 0.000 1.051 110 I HN 0.340 nan 8.210 nan 0.000 0.409 111 T N 1.295 115.971 114.554 0.205 0.000 2.665 111 T HA -0.188 4.166 4.350 0.006 0.000 0.268 111 T C 1.906 176.558 174.700 -0.081 0.000 1.035 111 T CA 1.578 63.788 62.100 0.182 0.000 1.151 111 T CB -0.336 68.695 68.868 0.272 0.000 0.862 111 T HN 0.249 nan 8.240 nan 0.000 0.438 112 I N 0.582 121.132 120.570 -0.033 0.000 2.286 112 I HA -0.138 4.036 4.170 0.006 0.000 0.248 112 I C 2.431 178.453 176.117 -0.159 0.000 1.115 112 I CA 0.864 62.111 61.300 -0.088 0.000 1.392 112 I CB -0.318 37.666 38.000 -0.026 0.000 1.065 112 I HN 0.100 nan 8.210 nan 0.000 0.418 113 V N 0.484 120.320 119.914 -0.131 0.000 2.379 113 V HA -0.238 3.886 4.120 0.006 0.000 0.245 113 V C 2.316 178.271 176.094 -0.230 0.000 1.044 113 V CA 1.395 63.608 62.300 -0.144 0.000 1.036 113 V CB -0.410 31.358 31.823 -0.092 0.000 0.664 113 V HN 0.351 nan 8.190 nan 0.000 0.453 114 L N 1.029 122.065 121.223 -0.311 0.000 2.083 114 L HA -0.040 4.303 4.340 0.006 0.000 0.209 114 L C 2.405 178.866 176.870 -0.681 0.000 1.083 114 L CA 2.258 56.819 54.840 -0.465 0.000 0.752 114 L CB -0.869 40.833 42.059 -0.595 0.000 0.899 114 L HN 0.220 nan 8.230 nan 0.000 0.433 115 A N -0.683 121.623 122.820 -0.856 0.000 2.019 115 A HA -0.029 4.294 4.320 0.006 0.000 0.219 115 A C 2.369 179.705 177.584 -0.413 0.000 1.164 115 A CA 1.495 52.977 52.037 -0.924 0.000 0.644 115 A CB -0.906 17.704 19.000 -0.651 0.000 0.805 115 A HN 0.546 nan 8.150 nan 0.000 0.449 116 A N -0.824 121.818 122.820 -0.297 0.000 2.072 116 A HA 0.036 4.360 4.320 0.006 0.000 0.216 116 A C 2.040 179.529 177.584 -0.160 0.000 1.156 116 A CA 1.560 53.484 52.037 -0.188 0.000 0.701 116 A CB -0.219 18.695 19.000 -0.142 0.000 0.816 116 A HN 0.505 nan 8.150 nan 0.000 0.458 117 K N -0.899 119.393 120.400 -0.180 0.000 2.128 117 K HA 0.170 4.494 4.320 0.006 0.000 0.202 117 K C 1.749 178.286 176.600 -0.104 0.000 1.050 117 K CA 0.769 56.980 56.287 -0.127 0.000 0.966 117 K CB -0.115 32.312 32.500 -0.122 0.000 0.759 117 K HN 0.417 nan 8.250 nan 0.000 0.454 118 M N 0.508 120.030 119.600 -0.130 0.000 2.562 118 M HA 0.044 4.528 4.480 0.006 0.000 0.257 118 M C 1.158 177.451 176.300 -0.011 0.000 1.099 118 M CA 0.698 55.974 55.300 -0.041 0.000 1.099 118 M CB -0.046 32.569 32.600 0.024 0.000 1.427 118 M HN 0.439 nan 8.290 nan 0.000 0.489 119 G N 0.850 109.604 108.800 -0.076 0.000 2.651 119 G HA2 -0.339 3.625 3.960 0.006 0.000 0.315 119 G HA3 -0.339 3.625 3.960 0.006 0.000 0.315 119 G C 0.434 175.273 174.900 -0.101 0.000 1.258 119 G CA 0.549 45.578 45.100 -0.119 0.000 1.002 119 G HN 0.534 nan 8.290 nan 0.000 0.551 120 H N 1.290 120.392 119.070 0.053 0.000 2.555 120 H HA 0.263 4.823 4.556 0.006 0.000 0.269 120 H C 2.720 178.084 175.328 0.060 0.000 0.988 120 H CA 1.340 57.423 56.048 0.058 0.000 1.178 120 H CB -0.354 29.428 29.762 0.033 0.000 1.373 120 H HN 0.641 nan 8.280 nan 0.000 0.588 121 A N 0.394 123.303 122.820 0.149 0.000 2.206 121 A HA -0.077 4.246 4.320 0.006 0.000 0.211 121 A C 0.792 178.438 177.584 0.104 0.000 1.158 121 A CA -0.092 52.007 52.037 0.103 0.000 0.761 121 A CB -0.677 18.371 19.000 0.079 0.000 0.801 121 A HN 0.185 nan 8.150 nan 0.000 0.473 122 F N 2.894 122.828 119.950 -0.027 0.000 2.573 122 F HA 0.253 4.781 4.527 0.002 0.000 0.349 122 F C 1.223 177.017 175.800 -0.009 0.000 1.213 122 F CA -0.368 57.603 58.000 -0.049 0.000 1.300 122 F CB -0.501 38.449 39.000 -0.083 0.000 1.661 122 F HN 0.153 nan 8.300 nan 0.000 0.616 123 T N -0.158 114.280 114.554 -0.192 0.000 2.748 123 T HA 0.338 4.692 4.350 0.006 0.000 0.304 123 T C 1.542 176.093 174.700 -0.249 0.000 1.041 123 T CA -0.179 61.834 62.100 -0.144 0.000 1.033 123 T CB 1.306 70.124 68.868 -0.084 0.000 0.995 123 T HN 0.450 nan 8.240 nan 0.000 0.536 124 A N -0.196 122.552 122.820 -0.119 0.000 2.019 124 A HA -0.059 4.265 4.320 0.006 0.000 0.219 124 A C 2.309 179.827 177.584 -0.110 0.000 1.164 124 A CA 1.807 53.786 52.037 -0.097 0.000 0.644 124 A CB -1.042 17.939 19.000 -0.030 0.000 0.805 124 A HN 1.027 nan 8.150 nan 0.000 0.449 125 E N -0.643 119.495 120.200 -0.103 0.000 2.072 125 E HA -0.123 4.231 4.350 0.006 0.000 0.190 125 E C 1.883 178.420 176.600 -0.104 0.000 0.982 125 E CA 1.452 57.809 56.400 -0.072 0.000 0.803 125 E CB -0.076 29.596 29.700 -0.047 0.000 0.755 125 E HN 0.569 nan 8.360 nan 0.000 0.453 126 T N 1.025 115.454 114.554 -0.209 0.000 2.708 126 T HA -0.224 4.130 4.350 0.006 0.000 0.266 126 T C 1.845 176.353 174.700 -0.319 0.000 1.037 126 T CA 1.436 63.372 62.100 -0.274 0.000 1.146 126 T CB -0.312 68.288 68.868 -0.447 0.000 0.865 126 T HN 0.245 nan 8.240 nan 0.000 0.435 127 Q N 0.623 120.086 119.800 -0.562 0.000 2.045 127 Q HA -0.149 4.195 4.340 0.006 0.000 0.206 127 Q C 2.640 178.657 176.000 0.029 0.000 0.991 127 Q CA 1.932 57.534 55.803 -0.335 0.000 0.851 127 Q CB -0.690 27.888 28.738 -0.266 0.000 0.911 127 Q HN 0.590 nan 8.270 nan 0.000 0.418 128 G N 0.134 108.937 108.800 0.004 0.000 2.469 128 G HA2 -0.284 3.679 3.960 0.006 0.000 0.219 128 G HA3 -0.284 3.679 3.960 0.006 0.000 0.219 128 G C 1.425 176.404 174.900 0.131 0.000 1.150 128 G CA 1.118 46.258 45.100 0.067 0.000 0.763 128 G HN 0.525 nan 8.290 nan 0.000 0.561 129 A N 0.140 123.047 122.820 0.145 0.000 1.898 129 A HA 0.153 4.477 4.320 0.006 0.000 0.216 129 A C 2.198 179.981 177.584 0.332 0.000 1.181 129 A CA 1.389 53.563 52.037 0.229 0.000 0.620 129 A CB -0.523 18.582 19.000 0.175 0.000 0.819 129 A HN 0.390 nan 8.150 nan 0.000 0.442 130 F N 0.558 120.611 119.950 0.171 0.000 2.171 130 F HA -0.196 4.336 4.527 0.008 0.000 0.300 130 F C 2.598 178.587 175.800 0.315 0.000 1.090 130 F CA 1.960 60.118 58.000 0.263 0.000 1.293 130 F CB -0.038 39.100 39.000 0.231 0.000 1.013 130 F HN 0.281 nan 8.300 nan 0.000 0.486 131 Q N 0.082 120.021 119.800 0.232 0.000 2.083 131 Q HA -0.227 4.116 4.340 0.006 0.000 0.198 131 Q C 2.225 178.274 176.000 0.081 0.000 0.969 131 Q CA 1.477 57.346 55.803 0.112 0.000 0.838 131 Q CB -0.266 28.557 28.738 0.142 0.000 0.900 131 Q HN 0.409 nan 8.270 nan 0.000 0.436 132 K N 0.432 120.924 120.400 0.152 0.000 2.063 132 K HA -0.201 4.123 4.320 0.006 0.000 0.208 132 K C 1.923 178.670 176.600 0.244 0.000 1.048 132 K CA 1.160 57.536 56.287 0.147 0.000 0.928 132 K CB -0.188 32.417 32.500 0.176 0.000 0.713 132 K HN 0.073 nan 8.250 nan 0.000 0.442 133 F N 1.788 121.864 119.950 0.210 0.000 2.046 133 F HA -0.175 4.358 4.527 0.010 0.000 0.297 133 F C 1.675 177.495 175.800 0.034 0.000 1.123 133 F CA 1.536 59.673 58.000 0.229 0.000 1.199 133 F CB -0.497 38.562 39.000 0.097 0.000 0.972 133 F HN -0.040 nan 8.300 nan 0.000 0.474 134 L N 0.041 121.083 121.223 -0.301 0.000 2.131 134 L HA -0.189 4.155 4.340 0.006 0.000 0.210 134 L C 2.776 179.478 176.870 -0.280 0.000 1.092 134 L CA 1.020 55.602 54.840 -0.430 0.000 0.759 134 L CB -1.319 40.551 42.059 -0.316 0.000 0.903 134 L HN 0.299 nan 8.230 nan 0.000 0.435 135 A N 0.038 122.770 122.820 -0.148 0.000 1.883 135 A HA -0.164 4.159 4.320 0.006 0.000 0.217 135 A C 2.329 179.831 177.584 -0.135 0.000 1.186 135 A CA 2.037 54.010 52.037 -0.107 0.000 0.624 135 A CB -0.878 18.090 19.000 -0.055 0.000 0.822 135 A HN 0.192 nan 8.150 nan 0.000 0.444 136 V N -0.304 119.539 119.914 -0.119 0.000 2.407 136 V HA -0.209 3.914 4.120 0.006 0.000 0.248 136 V C 2.522 178.511 176.094 -0.175 0.000 1.055 136 V CA 1.887 64.130 62.300 -0.095 0.000 1.049 136 V CB -0.819 31.026 31.823 0.038 0.000 0.662 136 V HN 0.369 nan 8.190 nan 0.000 0.455 137 V N -0.471 119.239 119.914 -0.341 0.000 2.427 137 V HA -0.170 3.954 4.120 0.006 0.000 0.248 137 V C 2.394 178.184 176.094 -0.507 0.000 1.051 137 V CA 1.581 63.576 62.300 -0.507 0.000 1.048 137 V CB -0.313 31.037 31.823 -0.788 0.000 0.666 137 V HN 0.415 nan 8.190 nan 0.000 0.456 138 V N -0.332 119.350 119.914 -0.385 0.000 2.548 138 V HA -0.187 3.937 4.120 0.006 0.000 0.249 138 V C 2.540 178.464 176.094 -0.283 0.000 1.055 138 V CA 2.044 64.139 62.300 -0.341 0.000 1.065 138 V CB -0.292 31.430 31.823 -0.168 0.000 0.681 138 V HN 0.539 nan 8.190 nan 0.000 0.462 139 S N 0.362 115.940 115.700 -0.204 0.000 2.368 139 S HA -0.132 4.342 4.470 0.006 0.000 0.224 139 S C 2.186 176.694 174.600 -0.153 0.000 1.029 139 S CA 1.378 59.494 58.200 -0.140 0.000 0.988 139 S CB -0.379 62.763 63.200 -0.097 0.000 0.838 139 S HN 0.648 nan 8.310 nan 0.000 0.462 140 A N 0.705 123.421 122.820 -0.174 0.000 2.067 140 A HA 0.089 4.412 4.320 0.006 0.000 0.219 140 A C 2.000 179.461 177.584 -0.205 0.000 1.158 140 A CA 0.897 52.859 52.037 -0.126 0.000 0.661 140 A CB -0.435 18.549 19.000 -0.027 0.000 0.801 140 A HN 0.452 nan 8.150 nan 0.000 0.452 141 L N -1.468 119.511 121.223 -0.406 0.000 2.145 141 L HA 0.066 4.409 4.340 0.006 0.000 0.201 141 L C 2.466 179.074 176.870 -0.436 0.000 1.075 141 L CA 0.952 55.430 54.840 -0.604 0.000 0.773 141 L CB -0.402 40.901 42.059 -1.260 0.000 0.936 141 L HN 0.434 nan 8.230 nan 0.000 0.451 142 G N -0.787 107.822 108.800 -0.319 0.000 3.181 142 G HA2 -0.092 3.871 3.960 0.006 0.000 0.219 142 G HA3 -0.092 3.871 3.960 0.006 0.000 0.219 142 G C 1.425 176.318 174.900 -0.011 0.000 1.182 142 G CA -0.065 45.019 45.100 -0.026 0.000 0.791 142 G HN 0.192 nan 8.290 nan 0.000 0.537 143 K N -0.510 119.858 120.400 -0.053 0.000 2.128 143 K HA 0.125 4.448 4.320 0.006 0.000 0.202 143 K C 1.155 177.754 176.600 -0.002 0.000 1.050 143 K CA 0.480 56.753 56.287 -0.024 0.000 0.966 143 K CB 0.064 32.542 32.500 -0.036 0.000 0.759 143 K HN 0.344 nan 8.250 nan 0.000 0.454 144 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 144 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 144 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 144 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 144 Q HN 0.000 nan 8.270 nan 0.000 0.481