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 1pua_1_A DATA FIRST_RESID 49 DATA SEQUENCE LDFDILTNDG THRNMKLLID LKNIFSRQLP KMPKEYIVKL VFDRHHESMV DATA SEQUENCE ILKNKQKVIG GICFRQYKPQ RFAEVAFLAV TANEQVRGYG TRLMNKFKDH DATA SEQUENCE MQKQNIEYLL TYADNFAIGY FKKQGFTKEH RMPQEKWKGY IKDYDGGTLM DATA SEQUENCE ECYIHPYVDY GR 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 49 L HA 0.000 nan 4.340 nan 0.000 0.249 49 L C 0.000 176.739 176.870 -0.219 0.000 1.165 49 L CA 0.000 54.718 54.840 -0.204 0.000 0.813 49 L CB 0.000 42.001 42.059 -0.097 0.000 0.961 50 D N 2.709 122.923 120.400 -0.310 0.000 2.269 50 D HA 0.563 5.203 4.640 0.001 0.000 0.244 50 D C -0.891 175.167 176.300 -0.404 0.000 0.992 50 D CA -0.108 53.783 54.000 -0.181 0.000 0.894 50 D CB 2.352 43.099 40.800 -0.089 0.000 1.248 50 D HN 0.115 nan 8.370 nan 0.000 0.468 51 F N 1.371 121.322 119.950 0.001 0.000 2.552 51 F HA 0.210 4.738 4.527 0.001 0.000 0.369 51 F C -0.110 175.693 175.800 0.004 0.000 1.112 51 F CA -0.815 57.192 58.000 0.010 0.000 1.129 51 F CB 1.168 40.191 39.000 0.037 0.000 1.360 51 F HN -0.120 nan 8.300 nan 0.000 0.473 52 D N 2.806 123.266 120.400 0.101 0.000 2.198 52 D HA 0.405 5.046 4.640 0.001 0.000 0.247 52 D C -0.020 176.315 176.300 0.060 0.000 1.010 52 D CA -0.336 53.700 54.000 0.059 0.000 0.880 52 D CB 2.289 43.100 40.800 0.018 0.000 1.209 52 D HN 0.089 nan 8.370 nan 0.000 0.451 53 I N 1.737 122.326 120.570 0.031 0.000 2.395 53 I HA 0.244 4.414 4.170 0.001 0.000 0.289 53 I C -0.124 176.013 176.117 0.034 0.000 1.023 53 I CA -0.410 60.917 61.300 0.044 0.000 1.350 53 I CB 0.690 38.686 38.000 -0.006 0.000 1.409 53 I HN 0.154 nan 8.210 nan 0.000 0.507 54 L N 6.312 127.552 121.223 0.028 0.000 2.386 54 L HA 0.609 4.949 4.340 0.001 0.000 0.271 54 L C -0.233 176.621 176.870 -0.027 0.000 0.993 54 L CA 0.055 54.893 54.840 -0.003 0.000 0.819 54 L CB 2.159 44.208 42.059 -0.018 0.000 1.294 54 L HN 0.685 nan 8.230 nan 0.000 0.414 55 T N 1.125 115.665 114.554 -0.023 0.000 2.883 55 T HA 0.291 4.641 4.350 0.001 0.000 0.301 55 T C -0.475 174.218 174.700 -0.011 0.000 1.158 55 T CA -0.756 61.323 62.100 -0.035 0.000 1.007 55 T CB 1.310 70.163 68.868 -0.025 0.000 1.186 55 T HN 0.532 nan 8.240 nan 0.000 0.499 56 N N 1.927 120.628 118.700 0.003 0.000 2.410 56 N HA 0.019 4.760 4.740 0.001 0.000 0.281 56 N C 0.204 175.733 175.510 0.032 0.000 1.241 56 N CA -0.277 52.811 53.050 0.064 0.000 0.998 56 N CB 0.268 38.824 38.487 0.116 0.000 1.376 56 N HN 0.633 nan 8.380 nan 0.000 0.490 57 D N 2.565 122.979 120.400 0.023 0.000 2.433 57 D HA 0.118 4.758 4.640 0.001 0.000 0.211 57 D C 1.164 177.461 176.300 -0.004 0.000 1.114 57 D CA 0.257 54.261 54.000 0.006 0.000 0.837 57 D CB 0.016 40.819 40.800 0.005 0.000 0.984 57 D HN 0.588 nan 8.370 nan 0.000 0.505 58 G N 0.834 109.632 108.800 -0.003 0.000 2.162 58 G HA2 -0.283 3.677 3.960 0.001 0.000 0.260 58 G HA3 -0.283 3.677 3.960 0.001 0.000 0.260 58 G C 0.499 175.346 174.900 -0.089 0.000 0.976 58 G CA 0.734 45.810 45.100 -0.041 0.000 0.655 58 G HN 0.760 nan 8.290 nan 0.000 0.533 59 T N -3.254 111.267 114.554 -0.055 0.000 2.899 59 T HA 0.568 4.919 4.350 0.001 0.000 0.284 59 T C 1.077 175.741 174.700 -0.060 0.000 1.004 59 T CA 0.429 62.494 62.100 -0.059 0.000 1.043 59 T CB 1.288 70.159 68.868 0.004 0.000 1.013 59 T HN 0.277 nan 8.240 nan 0.000 0.518 60 H N -0.273 118.802 119.070 0.008 0.000 2.389 60 H HA 0.073 4.629 4.556 0.001 0.000 0.299 60 H C 2.594 177.927 175.328 0.008 0.000 1.081 60 H CA 1.618 57.669 56.048 0.006 0.000 1.345 60 H CB 0.095 29.857 29.762 -0.001 0.000 1.393 60 H HN 0.555 nan 8.280 nan 0.000 0.520 61 R N 0.878 121.456 120.500 0.131 0.000 2.070 61 R HA -0.130 4.210 4.340 0.001 0.000 0.232 61 R C 1.711 178.040 176.300 0.047 0.000 1.138 61 R CA 1.862 58.003 56.100 0.068 0.000 0.936 61 R CB -0.192 30.135 30.300 0.046 0.000 0.839 61 R HN 0.446 nan 8.270 nan 0.000 0.429 62 N N -0.275 118.449 118.700 0.040 0.000 2.188 62 N HA -0.154 4.586 4.740 0.001 0.000 0.184 62 N C 1.873 177.416 175.510 0.054 0.000 1.018 62 N CA 1.027 54.095 53.050 0.030 0.000 0.858 62 N CB -0.025 38.476 38.487 0.024 0.000 0.989 62 N HN 0.240 nan 8.380 nan 0.000 0.426 63 M N 1.525 121.172 119.600 0.077 0.000 2.086 63 M HA -0.122 4.358 4.480 0.001 0.000 0.261 63 M C 2.157 178.532 176.300 0.126 0.000 1.067 63 M CA 1.361 56.739 55.300 0.131 0.000 1.116 63 M CB -0.752 31.892 32.600 0.074 0.000 1.348 63 M HN 0.053 nan 8.290 nan 0.000 0.407 64 K N 0.280 120.729 120.400 0.081 0.000 2.057 64 K HA -0.145 4.175 4.320 0.001 0.000 0.207 64 K C 1.931 178.550 176.600 0.031 0.000 1.049 64 K CA 1.162 57.482 56.287 0.055 0.000 0.931 64 K CB -0.107 32.417 32.500 0.041 0.000 0.714 64 K HN 0.309 nan 8.250 nan 0.000 0.440 65 L N 0.697 121.929 121.223 0.014 0.000 2.141 65 L HA -0.154 4.187 4.340 0.001 0.000 0.209 65 L C 2.326 179.167 176.870 -0.049 0.000 1.094 65 L CA 0.249 55.073 54.840 -0.028 0.000 0.763 65 L CB -0.288 41.751 42.059 -0.033 0.000 0.908 65 L HN 0.206 nan 8.230 nan 0.000 0.437 66 L N -0.255 120.961 121.223 -0.013 0.000 2.179 66 L HA -0.073 4.267 4.340 0.001 0.000 0.208 66 L C 2.283 179.148 176.870 -0.008 0.000 1.096 66 L CA 1.636 56.421 54.840 -0.091 0.000 0.779 66 L CB -0.492 41.493 42.059 -0.123 0.000 0.922 66 L HN 0.156 nan 8.230 nan 0.000 0.443 67 I N -0.686 119.980 120.570 0.159 0.000 2.286 67 I HA -0.227 3.943 4.170 0.001 0.000 0.245 67 I C 1.938 178.069 176.117 0.024 0.000 1.104 67 I CA 0.769 62.183 61.300 0.190 0.000 1.397 67 I CB -0.203 37.880 38.000 0.139 0.000 1.072 67 I HN 0.158 nan 8.210 nan 0.000 0.417 68 D N 0.729 121.112 120.400 -0.027 0.000 2.144 68 D HA -0.155 4.486 4.640 0.001 0.000 0.199 68 D C 2.202 178.401 176.300 -0.168 0.000 0.984 68 D CA 1.067 55.020 54.000 -0.079 0.000 0.834 68 D CB -0.146 40.609 40.800 -0.076 0.000 0.955 68 D HN 0.244 nan 8.370 nan 0.000 0.465 69 L N 0.639 121.717 121.223 -0.242 0.000 2.072 69 L HA -0.118 4.222 4.340 0.001 0.000 0.205 69 L C 2.293 178.779 176.870 -0.641 0.000 1.079 69 L CA 1.111 55.652 54.840 -0.499 0.000 0.752 69 L CB -0.151 41.608 42.059 -0.500 0.000 0.906 69 L HN -0.029 nan 8.230 nan 0.000 0.436 70 K N 0.710 120.929 120.400 -0.303 0.000 2.097 70 K HA -0.216 4.104 4.320 0.001 0.000 0.206 70 K C 1.484 178.046 176.600 -0.063 0.000 1.049 70 K CA 1.933 58.166 56.287 -0.089 0.000 0.933 70 K CB -0.333 32.212 32.500 0.074 0.000 0.717 70 K HN 0.491 nan 8.250 nan 0.000 0.442 71 N N 0.180 118.833 118.700 -0.079 0.000 2.244 71 N HA -0.042 4.698 4.740 0.001 0.000 0.183 71 N C 1.958 177.431 175.510 -0.062 0.000 1.016 71 N CA 0.809 53.831 53.050 -0.047 0.000 0.866 71 N CB 0.017 38.481 38.487 -0.039 0.000 0.980 71 N HN 0.160 nan 8.380 nan 0.000 0.430 72 I N -0.036 120.452 120.570 -0.137 0.000 2.286 72 I HA -0.195 3.975 4.170 0.001 0.000 0.245 72 I C 1.474 177.597 176.117 0.010 0.000 1.104 72 I CA 0.985 62.219 61.300 -0.109 0.000 1.397 72 I CB -0.177 37.699 38.000 -0.207 0.000 1.072 72 I HN 0.140 nan 8.210 nan 0.000 0.417 73 F N 0.907 120.807 119.950 -0.083 0.000 2.134 73 F HA -0.248 4.280 4.527 0.001 0.000 0.299 73 F C 2.903 178.617 175.800 -0.144 0.000 1.097 73 F CA 1.152 59.071 58.000 -0.135 0.000 1.264 73 F CB -0.276 38.547 39.000 -0.294 0.000 1.001 73 F HN 0.168 nan 8.300 nan 0.000 0.479 74 S N 0.100 115.840 115.700 0.067 0.000 2.406 74 S HA -0.171 4.300 4.470 0.001 0.000 0.228 74 S C 1.797 176.410 174.600 0.022 0.000 1.020 74 S CA 0.706 58.911 58.200 0.010 0.000 0.965 74 S CB -0.369 62.830 63.200 -0.002 0.000 0.798 74 S HN 0.192 nan 8.310 nan 0.000 0.488 75 R N 1.203 121.717 120.500 0.024 0.000 2.153 75 R HA 0.201 4.542 4.340 0.001 0.000 0.218 75 R C 1.991 178.308 176.300 0.029 0.000 1.072 75 R CA 1.202 57.312 56.100 0.017 0.000 0.990 75 R CB -0.448 29.855 30.300 0.004 0.000 0.889 75 R HN 0.347 nan 8.270 nan 0.000 0.452 76 Q N -0.570 119.264 119.800 0.056 0.000 2.319 76 Q HA 0.240 4.580 4.340 0.001 0.000 0.209 76 Q C -0.284 175.766 176.000 0.082 0.000 0.884 76 Q CA 0.327 56.170 55.803 0.066 0.000 0.938 76 Q CB 0.995 29.789 28.738 0.093 0.000 1.098 76 Q HN 0.262 nan 8.270 nan 0.000 0.517 77 L N 2.247 123.514 121.223 0.074 0.000 2.502 77 L HA 0.255 4.595 4.340 0.001 0.000 0.249 77 L C -1.805 175.091 176.870 0.045 0.000 1.446 77 L CA -0.996 53.889 54.840 0.075 0.000 0.887 77 L CB 1.651 43.756 42.059 0.077 0.000 1.126 77 L HN -0.159 nan 8.230 nan 0.000 0.509 78 P HA -0.080 nan 4.420 nan 0.000 0.242 78 P C 0.946 178.260 177.300 0.023 0.000 1.197 78 P CA 0.763 63.878 63.100 0.025 0.000 0.765 78 P CB 0.396 32.108 31.700 0.020 0.000 0.936 79 K N -1.299 119.119 120.400 0.031 0.000 2.361 79 K HA 0.121 4.441 4.320 0.001 0.000 0.196 79 K C 0.801 177.411 176.600 0.017 0.000 1.039 79 K CA 0.026 56.325 56.287 0.021 0.000 1.001 79 K CB -0.045 32.471 32.500 0.025 0.000 0.795 79 K HN 0.153 nan 8.250 nan 0.000 0.495 80 M N 1.468 121.089 119.600 0.034 0.000 2.216 80 M HA 0.191 4.672 4.480 0.001 0.000 0.356 80 M C -2.487 173.840 176.300 0.044 0.000 1.205 80 M CA -2.463 52.869 55.300 0.054 0.000 1.122 80 M CB 1.087 33.733 32.600 0.076 0.000 1.571 80 M HN -0.251 nan 8.290 nan 0.000 0.464 81 P HA 0.153 nan 4.420 nan 0.000 0.276 81 P C -0.277 177.079 177.300 0.093 0.000 1.235 81 P CA -0.103 63.038 63.100 0.068 0.000 0.772 81 P CB 0.631 32.376 31.700 0.075 0.000 0.871 82 K N 3.632 124.063 120.400 0.052 0.000 2.147 82 K HA -0.178 4.143 4.320 0.001 0.000 0.205 82 K C 1.626 178.260 176.600 0.057 0.000 1.049 82 K CA 1.178 57.484 56.287 0.032 0.000 0.936 82 K CB 0.100 32.613 32.500 0.021 0.000 0.722 82 K HN 0.464 nan 8.250 nan 0.000 0.446 83 E N -0.073 120.177 120.200 0.083 0.000 2.274 83 E HA -0.224 4.126 4.350 0.001 0.000 0.194 83 E C 1.630 178.313 176.600 0.137 0.000 0.996 83 E CA 0.972 57.427 56.400 0.091 0.000 0.840 83 E CB -0.396 29.352 29.700 0.081 0.000 0.772 83 E HN 0.499 nan 8.360 nan 0.000 0.491 84 Y N 1.282 121.611 120.300 0.047 0.000 2.337 84 Y HA 0.107 4.657 4.550 0.000 0.000 0.293 84 Y C 2.179 178.148 175.900 0.115 0.000 1.123 84 Y CA 0.937 59.090 58.100 0.088 0.000 1.201 84 Y CB -0.048 38.472 38.460 0.099 0.000 1.011 84 Y HN -0.087 nan 8.280 nan 0.000 0.545 85 I N -1.336 119.239 120.570 0.009 0.000 2.202 85 I HA -0.266 3.904 4.170 0.001 0.000 0.242 85 I C 2.194 178.278 176.117 -0.056 0.000 1.091 85 I CA 1.076 62.230 61.300 -0.244 0.000 1.368 85 I CB -0.552 37.197 38.000 -0.419 0.000 1.058 85 I HN 0.020 nan 8.210 nan 0.000 0.410 86 V N 1.085 121.034 119.914 0.059 0.000 2.287 86 V HA -0.313 3.807 4.120 0.001 0.000 0.248 86 V C 2.589 178.835 176.094 0.253 0.000 1.053 86 V CA 1.825 64.276 62.300 0.252 0.000 1.027 86 V CB -0.696 31.224 31.823 0.162 0.000 0.646 86 V HN 0.400 nan 8.190 nan 0.000 0.447 87 K N -0.321 120.122 120.400 0.071 0.000 2.097 87 K HA -0.112 4.208 4.320 0.001 0.000 0.206 87 K C 2.043 178.586 176.600 -0.094 0.000 1.049 87 K CA 1.463 57.759 56.287 0.014 0.000 0.933 87 K CB -0.123 32.362 32.500 -0.023 0.000 0.717 87 K HN 0.420 nan 8.250 nan 0.000 0.442 88 L N 0.144 121.221 121.223 -0.244 0.000 2.127 88 L HA -0.090 4.251 4.340 0.001 0.000 0.203 88 L C 2.405 179.000 176.870 -0.459 0.000 1.080 88 L CA 0.340 54.855 54.840 -0.542 0.000 0.768 88 L CB -0.308 41.396 42.059 -0.592 0.000 0.924 88 L HN -0.095 nan 8.230 nan 0.000 0.444 89 V N -0.372 119.427 119.914 -0.192 0.000 2.407 89 V HA -0.263 3.858 4.120 0.001 0.000 0.248 89 V C 1.652 177.471 176.094 -0.459 0.000 1.055 89 V CA 1.862 63.993 62.300 -0.280 0.000 1.049 89 V CB -0.514 31.098 31.823 -0.351 0.000 0.662 89 V HN 0.289 nan 8.190 nan 0.000 0.455 90 F N -0.444 119.484 119.950 -0.036 0.000 2.639 90 F HA 0.303 4.830 4.527 0.001 0.000 0.300 90 F C 0.718 176.504 175.800 -0.023 0.000 1.109 90 F CA -0.649 57.336 58.000 -0.025 0.000 1.335 90 F CB -0.011 38.972 39.000 -0.027 0.000 1.014 90 F HN 0.108 nan 8.300 nan 0.000 0.537 91 D N 0.367 120.810 120.400 0.071 0.000 2.302 91 D HA 0.069 4.710 4.640 0.001 0.000 0.248 91 D C 1.511 177.865 176.300 0.090 0.000 1.094 91 D CA -0.092 53.974 54.000 0.111 0.000 0.897 91 D CB 0.943 41.861 40.800 0.196 0.000 1.200 91 D HN -0.134 nan 8.370 nan 0.000 0.429 92 R N 1.950 122.439 120.500 -0.019 0.000 2.280 92 R HA -0.084 4.257 4.340 0.001 0.000 0.207 92 R C 0.634 176.816 176.300 -0.198 0.000 1.043 92 R CA 0.801 56.822 56.100 -0.133 0.000 1.006 92 R CB -0.053 30.116 30.300 -0.219 0.000 0.885 92 R HN 0.599 nan 8.270 nan 0.000 0.467 93 H N -1.394 117.688 119.070 0.019 0.000 2.553 93 H HA 0.113 4.670 4.556 0.001 0.000 0.265 93 H C -0.141 175.019 175.328 -0.280 0.000 0.964 93 H CA 0.272 56.243 56.048 -0.128 0.000 1.156 93 H CB 0.266 29.933 29.762 -0.157 0.000 1.411 93 H HN 0.182 nan 8.280 nan 0.000 0.558 94 H N 0.266 119.297 119.070 -0.064 0.000 2.533 94 H HA 0.383 4.940 4.556 0.001 0.000 0.343 94 H C 0.044 175.205 175.328 -0.278 0.000 1.160 94 H CA -0.406 55.532 56.048 -0.182 0.000 1.218 94 H CB 1.691 31.372 29.762 -0.135 0.000 1.566 94 H HN 0.148 nan 8.280 nan 0.000 0.522 95 E N 0.444 120.384 120.200 -0.433 0.000 2.392 95 E HA 0.658 5.008 4.350 0.001 0.000 0.269 95 E C -0.939 175.323 176.600 -0.562 0.000 0.924 95 E CA -1.095 55.006 56.400 -0.499 0.000 0.784 95 E CB 2.469 31.786 29.700 -0.639 0.000 1.292 95 E HN 0.383 nan 8.360 nan 0.000 0.447 96 S N 1.128 116.716 115.700 -0.186 0.000 2.547 96 S HA 0.426 4.896 4.470 0.001 0.000 0.281 96 S C -1.134 173.596 174.600 0.217 0.000 1.118 96 S CA -0.692 57.551 58.200 0.071 0.000 0.947 96 S CB 1.314 64.538 63.200 0.040 0.000 1.053 96 S HN 0.500 nan 8.310 nan 0.000 0.482 97 M N 4.770 124.588 119.600 0.364 0.000 2.205 97 M HA 0.618 5.099 4.480 0.001 0.000 0.344 97 M C -1.003 175.412 176.300 0.192 0.000 1.085 97 M CA -0.654 54.817 55.300 0.285 0.000 1.001 97 M CB 0.610 33.411 32.600 0.335 0.000 1.626 97 M HN 0.544 nan 8.290 nan 0.000 0.442 98 V N 3.193 123.172 119.914 0.108 0.000 2.881 98 V HA 0.638 4.758 4.120 0.001 0.000 0.316 98 V C -0.435 175.637 176.094 -0.037 0.000 1.070 98 V CA -0.858 61.451 62.300 0.014 0.000 0.976 98 V CB 1.744 33.533 31.823 -0.056 0.000 1.038 98 V HN 0.846 nan 8.190 nan 0.000 0.446 99 I N 3.090 123.570 120.570 -0.151 0.000 2.307 99 I HA 0.405 4.575 4.170 0.001 0.000 0.289 99 I C -0.803 175.095 176.117 -0.365 0.000 1.021 99 I CA -0.349 60.695 61.300 -0.427 0.000 1.224 99 I CB 1.374 39.129 38.000 -0.408 0.000 1.376 99 I HN 0.393 nan 8.210 nan 0.000 0.470 100 L N 7.649 128.645 121.223 -0.378 0.000 2.307 100 L HA 0.454 4.795 4.340 0.001 0.000 0.284 100 L C -0.216 176.489 176.870 -0.274 0.000 1.023 100 L CA -0.232 54.456 54.840 -0.253 0.000 0.810 100 L CB 1.336 43.291 42.059 -0.173 0.000 1.231 100 L HN 0.473 nan 8.230 nan 0.000 0.423 101 K N 4.011 124.281 120.400 -0.216 0.000 2.244 101 K HA 0.355 4.676 4.320 0.001 0.000 0.260 101 K C -0.045 176.486 176.600 -0.114 0.000 0.951 101 K CA -0.370 55.809 56.287 -0.181 0.000 0.826 101 K CB 0.689 33.082 32.500 -0.178 0.000 1.108 101 K HN 0.688 nan 8.250 nan 0.000 0.433 102 N N 3.392 122.040 118.700 -0.087 0.000 2.741 102 N HA -0.197 4.543 4.740 0.001 0.000 0.251 102 N C -1.066 174.412 175.510 -0.055 0.000 1.112 102 N CA 1.361 54.377 53.050 -0.057 0.000 0.750 102 N CB -0.765 37.695 38.487 -0.045 0.000 1.119 102 N HN 0.881 nan 8.380 nan 0.000 0.561 103 K N -1.263 119.095 120.400 -0.069 0.000 3.069 103 K HA -0.299 4.022 4.320 0.001 0.000 0.267 103 K C 1.141 177.709 176.600 -0.052 0.000 1.082 103 K CA 1.682 57.933 56.287 -0.059 0.000 0.782 103 K CB -1.280 31.197 32.500 -0.038 0.000 1.230 103 K HN 0.843 nan 8.250 nan 0.000 0.488 104 Q N -1.770 117.993 119.800 -0.062 0.000 1.812 104 Q HA 0.113 4.454 4.340 0.001 0.000 0.196 104 Q C -0.106 175.857 176.000 -0.062 0.000 0.679 104 Q CA -0.521 55.252 55.803 -0.051 0.000 0.793 104 Q CB 0.426 29.141 28.738 -0.039 0.000 1.215 104 Q HN 0.158 nan 8.270 nan 0.000 0.412 105 K N 2.018 122.371 120.400 -0.078 0.000 2.265 105 K HA 0.511 4.832 4.320 0.001 0.000 0.267 105 K C -1.070 175.460 176.600 -0.117 0.000 0.994 105 K CA -0.454 55.782 56.287 -0.085 0.000 0.860 105 K CB 1.913 34.367 32.500 -0.078 0.000 1.099 105 K HN -0.011 nan 8.250 nan 0.000 0.448 106 V N 6.940 126.785 119.914 -0.115 0.000 2.461 106 V HA 0.164 4.285 4.120 0.001 0.000 0.275 106 V C 0.885 176.892 176.094 -0.145 0.000 1.047 106 V CA -0.193 62.022 62.300 -0.143 0.000 0.955 106 V CB 0.984 32.721 31.823 -0.143 0.000 0.988 106 V HN 0.804 nan 8.190 nan 0.000 0.471 107 I N 1.484 121.952 120.570 -0.171 0.000 4.327 107 I HA 0.783 4.954 4.170 0.001 0.000 0.331 107 I C 0.678 176.726 176.117 -0.116 0.000 1.348 107 I CA 0.095 61.309 61.300 -0.143 0.000 1.152 107 I CB 0.710 38.601 38.000 -0.181 0.000 1.151 107 I HN 0.645 nan 8.210 nan 0.000 0.410 108 G N -0.187 108.534 108.800 -0.131 0.000 2.441 108 G HA2 0.608 4.569 3.960 0.001 0.000 0.294 108 G HA3 0.608 4.569 3.960 0.001 0.000 0.294 108 G C -1.149 173.718 174.900 -0.055 0.000 1.393 108 G CA -0.208 44.851 45.100 -0.068 0.000 0.796 108 G HN 0.519 nan 8.290 nan 0.000 0.494 109 G N -1.461 107.371 108.800 0.053 0.000 2.328 109 G HA2 0.601 4.561 3.960 0.001 0.000 0.295 109 G HA3 0.601 4.561 3.960 0.001 0.000 0.295 109 G C -2.023 173.084 174.900 0.346 0.000 1.413 109 G CA -0.050 45.130 45.100 0.133 0.000 0.817 109 G HN 1.475 nan 8.290 nan 0.000 0.546 110 I N -0.107 120.665 120.570 0.336 0.000 2.534 110 I HA 0.611 4.781 4.170 0.001 0.000 0.288 110 I C -0.643 175.713 176.117 0.398 0.000 1.077 110 I CA -0.828 60.644 61.300 0.287 0.000 1.051 110 I CB 1.425 39.379 38.000 -0.077 0.000 1.234 110 I HN 0.766 nan 8.210 nan 0.000 0.425 111 C N 8.524 128.052 119.300 0.380 0.000 2.319 111 C HA 0.818 5.278 4.460 0.001 0.000 0.335 111 C C -0.473 174.655 174.990 0.229 0.000 1.274 111 C CA -0.405 58.783 59.018 0.284 0.000 1.806 111 C CB -0.339 27.595 27.740 0.323 0.000 2.329 111 C HN 0.700 nan 8.230 nan 0.000 0.524 112 F N 3.462 123.472 119.950 0.100 0.000 2.685 112 F HA 0.781 5.308 4.527 -0.000 0.000 0.315 112 F C -0.785 175.064 175.800 0.081 0.000 1.126 112 F CA -1.215 56.843 58.000 0.098 0.000 0.950 112 F CB 1.209 40.295 39.000 0.144 0.000 1.360 112 F HN 0.648 nan 8.300 nan 0.000 0.469 113 R N 1.378 121.951 120.500 0.122 0.000 2.574 113 R HA 0.426 4.766 4.340 0.001 0.000 0.288 113 R C -1.722 174.606 176.300 0.047 0.000 1.004 113 R CA -0.528 55.451 56.100 -0.202 0.000 0.895 113 R CB 2.196 32.153 30.300 -0.571 0.000 1.191 113 R HN 0.949 nan 8.270 nan 0.000 0.444 114 Q N 2.775 122.550 119.800 -0.041 0.000 2.222 114 Q HA 0.248 4.588 4.340 0.001 0.000 0.252 114 Q C -1.258 174.511 176.000 -0.385 0.000 0.926 114 Q CA -0.543 55.253 55.803 -0.010 0.000 0.899 114 Q CB 1.966 30.734 28.738 0.049 0.000 1.250 114 Q HN 0.555 nan 8.270 nan 0.000 0.441 115 Y N 1.297 121.475 120.300 -0.204 0.000 2.863 115 Y HA 0.189 4.739 4.550 -0.000 0.000 0.348 115 Y C 0.735 176.387 175.900 -0.412 0.000 1.028 115 Y CA -0.442 57.410 58.100 -0.413 0.000 1.213 115 Y CB 0.669 38.617 38.460 -0.854 0.000 1.120 115 Y HN 0.564 nan 8.280 nan 0.000 0.598 116 K N 0.881 121.167 120.400 -0.191 0.000 2.020 116 K HA -0.165 4.155 4.320 0.001 0.000 0.212 116 K C -0.853 175.659 176.600 -0.146 0.000 1.050 116 K CA 1.844 58.048 56.287 -0.137 0.000 0.929 116 K CB -1.003 31.441 32.500 -0.093 0.000 0.714 116 K HN 0.413 nan 8.250 nan 0.000 0.443 117 P HA -0.097 nan 4.420 nan 0.000 0.219 117 P C 0.849 178.044 177.300 -0.175 0.000 1.150 117 P CA 1.114 64.137 63.100 -0.129 0.000 0.814 117 P CB 0.170 31.812 31.700 -0.096 0.000 0.787 118 Q N -1.022 118.578 119.800 -0.332 0.000 2.389 118 Q HA 0.119 4.460 4.340 0.001 0.000 0.204 118 Q C 0.206 176.040 176.000 -0.278 0.000 0.944 118 Q CA 0.288 55.832 55.803 -0.431 0.000 0.908 118 Q CB -0.314 27.815 28.738 -1.015 0.000 1.002 118 Q HN 0.075 nan 8.270 nan 0.000 0.493 119 R N -0.389 119.961 120.500 -0.250 0.000 3.418 119 R HA -0.163 4.178 4.340 0.001 0.000 0.274 119 R C -1.208 175.134 176.300 0.069 0.000 1.108 119 R CA 0.688 56.741 56.100 -0.080 0.000 0.741 119 R CB -2.690 27.605 30.300 -0.009 0.000 1.223 119 R HN 0.279 nan 8.270 nan 0.000 0.434 120 F N -2.517 117.488 119.950 0.092 0.000 2.626 120 F HA 0.898 5.424 4.527 -0.001 0.000 0.311 120 F C -0.712 175.199 175.800 0.185 0.000 1.088 120 F CA -1.224 56.850 58.000 0.124 0.000 0.949 120 F CB 1.538 40.607 39.000 0.115 0.000 1.322 120 F HN -0.020 nan 8.300 nan 0.000 0.461 121 A N 1.080 124.187 122.820 0.478 0.000 2.449 121 A HA 0.648 4.968 4.320 0.001 0.000 0.302 121 A C -1.516 176.330 177.584 0.437 0.000 1.048 121 A CA -0.645 51.663 52.037 0.450 0.000 0.708 121 A CB 1.699 20.912 19.000 0.355 0.000 1.274 121 A HN 0.924 nan 8.150 nan 0.000 0.410 122 E N 1.796 122.255 120.200 0.431 0.000 2.171 122 E HA 0.533 4.884 4.350 0.001 0.000 0.271 122 E C -1.211 175.539 176.600 0.250 0.000 0.916 122 E CA -0.554 56.008 56.400 0.269 0.000 0.774 122 E CB 1.612 31.448 29.700 0.226 0.000 1.128 122 E HN 0.429 nan 8.360 nan 0.000 0.403 123 V N 4.241 124.244 119.914 0.149 0.000 2.488 123 V HA 0.140 4.261 4.120 0.001 0.000 0.277 123 V C 0.950 177.001 176.094 -0.072 0.000 1.046 123 V CA 0.518 62.858 62.300 0.066 0.000 0.986 123 V CB 0.803 32.623 31.823 -0.005 0.000 0.989 123 V HN 0.912 nan 8.190 nan 0.000 0.475 124 A N 5.257 127.983 122.820 -0.156 0.000 1.859 124 A HA 0.422 4.742 4.320 0.001 0.000 0.212 124 A C 0.431 177.437 177.584 -0.963 0.000 1.238 124 A CA 0.902 52.591 52.037 -0.581 0.000 0.613 124 A CB 0.065 18.703 19.000 -0.604 0.000 0.904 124 A HN 0.610 nan 8.150 nan 0.000 0.457 125 F N -2.217 117.559 119.950 -0.289 0.000 2.613 125 F HA 0.669 5.196 4.527 0.001 0.000 0.314 125 F C -0.775 174.796 175.800 -0.382 0.000 1.075 125 F CA -1.042 56.621 58.000 -0.561 0.000 0.945 125 F CB 2.208 40.338 39.000 -1.449 0.000 1.310 125 F HN 0.188 nan 8.300 nan 0.000 0.467 126 L N 2.052 123.293 121.223 0.031 0.000 2.482 126 L HA 0.969 5.309 4.340 0.001 0.000 0.263 126 L C -1.525 175.508 176.870 0.271 0.000 0.957 126 L CA -0.482 54.493 54.840 0.226 0.000 0.836 126 L CB 1.710 43.885 42.059 0.194 0.000 1.324 126 L HN 0.909 nan 8.230 nan 0.000 0.406 127 A N 3.290 126.334 122.820 0.372 0.000 2.583 127 A HA 0.804 5.124 4.320 0.001 0.000 0.292 127 A C -2.070 175.614 177.584 0.166 0.000 1.045 127 A CA -0.411 51.779 52.037 0.255 0.000 0.672 127 A CB 1.455 20.686 19.000 0.385 0.000 1.283 127 A HN 0.821 nan 8.150 nan 0.000 0.419 128 V N 0.566 120.535 119.914 0.093 0.000 2.709 128 V HA 0.642 4.762 4.120 0.001 0.000 0.308 128 V C 0.593 176.713 176.094 0.043 0.000 1.062 128 V CA -0.325 62.018 62.300 0.072 0.000 0.901 128 V CB 1.998 33.889 31.823 0.114 0.000 1.003 128 V HN 1.136 nan 8.190 nan 0.000 0.425 129 T N 2.926 117.489 114.554 0.016 0.000 2.926 129 T HA 0.322 4.673 4.350 0.001 0.000 0.307 129 T C 1.420 176.133 174.700 0.020 0.000 1.059 129 T CA 0.497 62.599 62.100 0.003 0.000 1.122 129 T CB 1.176 70.031 68.868 -0.022 0.000 0.972 129 T HN 0.997 nan 8.240 nan 0.000 0.545 130 A N 4.705 127.530 122.820 0.008 0.000 1.903 130 A HA -0.179 4.141 4.320 0.001 0.000 0.219 130 A C 2.021 179.611 177.584 0.011 0.000 1.191 130 A CA 2.140 54.178 52.037 0.003 0.000 0.638 130 A CB -0.721 18.275 19.000 -0.007 0.000 0.823 130 A HN 0.978 nan 8.150 nan 0.000 0.451 131 N N -0.779 117.929 118.700 0.014 0.000 2.575 131 N HA -0.056 4.684 4.740 0.001 0.000 0.192 131 N C 0.174 175.713 175.510 0.048 0.000 1.200 131 N CA 0.827 53.889 53.050 0.020 0.000 0.897 131 N CB 0.048 38.542 38.487 0.012 0.000 0.990 131 N HN 0.532 nan 8.380 nan 0.000 0.449 132 E N -0.005 120.240 120.200 0.075 0.000 2.715 132 E HA 0.137 4.488 4.350 0.001 0.000 0.224 132 E C -0.158 176.542 176.600 0.167 0.000 0.962 132 E CA -0.123 56.376 56.400 0.166 0.000 1.145 132 E CB 0.732 30.557 29.700 0.209 0.000 1.083 132 E HN 0.462 nan 8.360 nan 0.000 0.506 133 Q N 0.196 120.042 119.800 0.077 0.000 2.382 133 Q HA 0.204 4.544 4.340 0.001 0.000 0.229 133 Q C 0.611 176.609 176.000 -0.003 0.000 1.006 133 Q CA -0.099 55.731 55.803 0.045 0.000 0.916 133 Q CB 1.415 30.158 28.738 0.009 0.000 1.235 133 Q HN -0.118 nan 8.270 nan 0.000 0.512 134 V N 0.341 120.246 119.914 -0.015 0.000 5.117 134 V HA -0.312 3.808 4.120 0.001 0.000 0.285 134 V C 0.414 176.453 176.094 -0.091 0.000 0.490 134 V CA 1.591 63.870 62.300 -0.034 0.000 0.728 134 V CB -1.940 29.866 31.823 -0.028 0.000 0.597 134 V HN 0.865 nan 8.190 nan 0.000 1.265 135 R N -0.269 120.122 120.500 -0.181 0.000 2.565 135 R HA 0.460 4.801 4.340 0.001 0.000 0.347 135 R C 1.565 177.590 176.300 -0.459 0.000 1.010 135 R CA 0.394 56.267 56.100 -0.378 0.000 1.126 135 R CB 1.214 31.152 30.300 -0.604 0.000 1.331 135 R HN 0.992 nan 8.270 nan 0.000 0.552 136 G N 0.612 109.293 108.800 -0.199 0.000 2.155 136 G HA2 -0.356 3.604 3.960 0.001 0.000 0.257 136 G HA3 -0.356 3.604 3.960 0.001 0.000 0.257 136 G C 0.517 175.458 174.900 0.069 0.000 0.983 136 G CA 0.461 45.525 45.100 -0.059 0.000 0.676 136 G HN 0.484 nan 8.290 nan 0.000 0.528 137 Y N 0.004 120.384 120.300 0.133 0.000 2.263 137 Y HA 0.071 4.622 4.550 0.001 0.000 0.292 137 Y C 3.027 179.055 175.900 0.214 0.000 1.130 137 Y CA 0.694 58.905 58.100 0.185 0.000 1.179 137 Y CB -0.148 38.390 38.460 0.129 0.000 0.998 137 Y HN 0.307 nan 8.280 nan 0.000 0.532 138 G N -0.709 108.289 108.800 0.329 0.000 2.432 138 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 138 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 138 G C 1.624 176.711 174.900 0.312 0.000 1.135 138 G CA 1.637 46.914 45.100 0.294 0.000 0.767 138 G HN 0.269 nan 8.290 nan 0.000 0.550 139 T N 0.035 114.740 114.554 0.251 0.000 2.894 139 T HA 0.033 4.383 4.350 0.001 0.000 0.258 139 T C 2.502 177.289 174.700 0.144 0.000 1.043 139 T CA 0.539 62.744 62.100 0.174 0.000 1.141 139 T CB -0.027 68.914 68.868 0.121 0.000 0.873 139 T HN 0.206 nan 8.240 nan 0.000 0.449 140 R N 0.381 120.983 120.500 0.169 0.000 2.120 140 R HA 0.021 4.362 4.340 0.001 0.000 0.234 140 R C 2.268 178.503 176.300 -0.109 0.000 1.123 140 R CA 0.838 56.983 56.100 0.075 0.000 0.975 140 R CB -0.395 30.060 30.300 0.259 0.000 0.866 140 R HN 0.213 nan 8.270 nan 0.000 0.446 141 L N 0.246 121.552 121.223 0.137 0.000 2.044 141 L HA -0.088 4.252 4.340 0.001 0.000 0.205 141 L C 2.189 179.139 176.870 0.133 0.000 1.075 141 L CA 1.641 56.583 54.840 0.169 0.000 0.747 141 L CB -0.358 41.913 42.059 0.353 0.000 0.903 141 L HN 0.078 nan 8.230 nan 0.000 0.435 142 M N -0.139 119.574 119.600 0.188 0.000 2.159 142 M HA -0.156 4.324 4.480 0.001 0.000 0.263 142 M C 1.878 178.267 176.300 0.148 0.000 1.063 142 M CA 1.565 57.014 55.300 0.248 0.000 1.110 142 M CB -0.765 31.985 32.600 0.249 0.000 1.374 142 M HN 0.307 nan 8.290 nan 0.000 0.411 143 N N 0.051 118.787 118.700 0.061 0.000 2.188 143 N HA -0.107 4.634 4.740 0.001 0.000 0.184 143 N C 1.597 177.077 175.510 -0.050 0.000 1.018 143 N CA 1.011 54.075 53.050 0.024 0.000 0.858 143 N CB -0.282 38.232 38.487 0.045 0.000 0.989 143 N HN 0.341 nan 8.380 nan 0.000 0.426 144 K N 0.290 120.607 120.400 -0.137 0.000 2.155 144 K HA -0.030 4.290 4.320 0.001 0.000 0.203 144 K C 1.933 178.515 176.600 -0.029 0.000 1.052 144 K CA 0.338 56.515 56.287 -0.183 0.000 0.948 144 K CB -0.459 31.735 32.500 -0.511 0.000 0.728 144 K HN 0.240 nan 8.250 nan 0.000 0.448 145 F N 2.168 122.042 119.950 -0.127 0.000 2.146 145 F HA -0.172 4.355 4.527 0.001 0.000 0.298 145 F C 2.037 177.721 175.800 -0.193 0.000 1.096 145 F CA 1.396 59.318 58.000 -0.130 0.000 1.275 145 F CB 0.173 39.111 39.000 -0.103 0.000 1.008 145 F HN -0.108 nan 8.300 nan 0.000 0.480 146 K N -0.113 120.019 120.400 -0.448 0.000 2.148 146 K HA -0.203 4.118 4.320 0.001 0.000 0.204 146 K C 1.615 177.844 176.600 -0.619 0.000 1.050 146 K CA 1.650 57.473 56.287 -0.774 0.000 0.942 146 K CB -0.362 31.497 32.500 -1.068 0.000 0.724 146 K HN 0.333 nan 8.250 nan 0.000 0.446 147 D N 0.365 120.583 120.400 -0.303 0.000 2.117 147 D HA -0.203 4.438 4.640 0.001 0.000 0.198 147 D C 1.922 178.157 176.300 -0.108 0.000 0.982 147 D CA 1.120 55.071 54.000 -0.082 0.000 0.828 147 D CB 0.079 40.885 40.800 0.009 0.000 0.967 147 D HN 0.260 nan 8.370 nan 0.000 0.464 148 H N -0.623 118.313 119.070 -0.224 0.000 2.389 148 H HA -0.057 4.500 4.556 0.001 0.000 0.299 148 H C 1.766 176.932 175.328 -0.270 0.000 1.081 148 H CA 0.934 56.872 56.048 -0.182 0.000 1.345 148 H CB 0.116 29.802 29.762 -0.126 0.000 1.393 148 H HN 0.169 nan 8.280 nan 0.000 0.520 149 M N 0.666 119.930 119.600 -0.560 0.000 2.229 149 M HA -0.150 4.331 4.480 0.001 0.000 0.264 149 M C 2.341 178.384 176.300 -0.428 0.000 1.063 149 M CA 1.167 56.106 55.300 -0.602 0.000 1.114 149 M CB -0.891 31.241 32.600 -0.780 0.000 1.387 149 M HN 0.442 nan 8.290 nan 0.000 0.420 150 Q N 0.565 120.149 119.800 -0.360 0.000 2.079 150 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 150 Q C 1.762 177.642 176.000 -0.201 0.000 0.974 150 Q CA 1.313 56.968 55.803 -0.247 0.000 0.840 150 Q CB 0.177 28.834 28.738 -0.135 0.000 0.898 150 Q HN 0.437 nan 8.270 nan 0.000 0.430 151 K N -0.335 119.944 120.400 -0.201 0.000 2.288 151 K HA -0.062 4.259 4.320 0.001 0.000 0.201 151 K C 1.715 178.198 176.600 -0.196 0.000 1.048 151 K CA 0.597 56.792 56.287 -0.154 0.000 0.956 151 K CB 0.252 32.688 32.500 -0.106 0.000 0.746 151 K HN 0.182 nan 8.250 nan 0.000 0.461 152 Q N 0.547 120.169 119.800 -0.297 0.000 2.360 152 Q HA -0.005 4.335 4.340 0.001 0.000 0.202 152 Q C -0.195 175.695 176.000 -0.183 0.000 0.915 152 Q CA 0.119 55.767 55.803 -0.259 0.000 0.943 152 Q CB 0.145 28.672 28.738 -0.351 0.000 1.064 152 Q HN 0.232 nan 8.270 nan 0.000 0.511 153 N N 0.499 119.091 118.700 -0.180 0.000 2.758 153 N HA -0.163 4.577 4.740 0.001 0.000 0.248 153 N C -1.189 174.231 175.510 -0.151 0.000 1.076 153 N CA 0.226 53.187 53.050 -0.148 0.000 0.696 153 N CB -0.935 37.490 38.487 -0.104 0.000 0.979 153 N HN 0.128 nan 8.380 nan 0.000 0.550 154 I N 0.782 121.234 120.570 -0.196 0.000 2.359 154 I HA 0.151 4.321 4.170 0.001 0.000 0.294 154 I C 1.488 177.474 176.117 -0.218 0.000 0.987 154 I CA -0.085 61.117 61.300 -0.164 0.000 1.225 154 I CB 1.562 39.452 38.000 -0.183 0.000 1.366 154 I HN 0.307 nan 8.210 nan 0.000 0.466 155 E N 4.565 124.672 120.200 -0.156 0.000 2.251 155 E HA 0.060 4.410 4.350 0.001 0.000 0.194 155 E C -0.685 175.616 176.600 -0.498 0.000 0.964 155 E CA 0.534 56.738 56.400 -0.327 0.000 0.868 155 E CB 0.636 30.240 29.700 -0.160 0.000 0.828 155 E HN 0.540 nan 8.360 nan 0.000 0.481 156 Y N -0.375 119.922 120.300 -0.005 0.000 2.553 156 Y HA 0.441 4.991 4.550 0.000 0.000 0.347 156 Y C -0.601 175.277 175.900 -0.037 0.000 1.019 156 Y CA -0.959 57.126 58.100 -0.025 0.000 1.032 156 Y CB 1.661 40.137 38.460 0.026 0.000 1.284 156 Y HN -0.178 nan 8.280 nan 0.000 0.466 157 L N 4.009 125.255 121.223 0.039 0.000 2.346 157 L HA 0.664 5.004 4.340 0.001 0.000 0.276 157 L C -1.087 175.811 176.870 0.048 0.000 1.006 157 L CA -0.724 54.157 54.840 0.068 0.000 0.817 157 L CB 1.839 43.904 42.059 0.010 0.000 1.272 157 L HN 0.453 nan 8.230 nan 0.000 0.421 158 L N 1.797 123.059 121.223 0.064 0.000 2.370 158 L HA 0.795 5.136 4.340 0.001 0.000 0.266 158 L C -0.378 176.422 176.870 -0.118 0.000 1.002 158 L CA -0.367 54.382 54.840 -0.152 0.000 0.818 158 L CB 2.517 44.345 42.059 -0.384 0.000 1.325 158 L HN 0.549 nan 8.230 nan 0.000 0.418 159 T N 0.220 114.586 114.554 -0.315 0.000 3.047 159 T HA 0.411 4.761 4.350 0.001 0.000 0.340 159 T C -1.735 172.654 174.700 -0.519 0.000 1.421 159 T CA -0.413 61.438 62.100 -0.414 0.000 1.090 159 T CB 0.774 69.200 68.868 -0.736 0.000 1.292 159 T HN 0.278 nan 8.240 nan 0.000 0.480 160 Y N 2.002 122.132 120.300 -0.282 0.000 2.313 160 Y HA 0.654 5.204 4.550 0.000 0.000 0.332 160 Y C 0.574 176.330 175.900 -0.240 0.000 1.071 160 Y CA -0.096 57.877 58.100 -0.212 0.000 1.169 160 Y CB 1.495 39.864 38.460 -0.152 0.000 1.192 160 Y HN 0.827 nan 8.280 nan 0.000 0.487 161 A N 3.473 126.259 122.820 -0.057 0.000 2.515 161 A HA 0.686 5.006 4.320 0.001 0.000 0.298 161 A C -1.671 175.908 177.584 -0.008 0.000 1.059 161 A CA -0.703 51.300 52.037 -0.057 0.000 0.698 161 A CB 1.367 20.328 19.000 -0.065 0.000 1.289 161 A HN 0.674 nan 8.150 nan 0.000 0.404 162 D N 1.121 121.508 120.400 -0.022 0.000 2.596 162 D HA 0.471 5.111 4.640 0.001 0.000 0.234 162 D C 0.117 176.410 176.300 -0.012 0.000 1.181 162 D CA -0.305 53.695 54.000 -0.001 0.000 0.856 162 D CB 0.706 41.511 40.800 0.007 0.000 1.498 162 D HN 0.412 nan 8.370 nan 0.000 0.446 163 N N -0.407 118.309 118.700 0.026 0.000 1.293 163 N HA -0.306 4.434 4.740 0.001 0.000 0.140 163 N C 1.132 176.690 175.510 0.080 0.000 0.753 163 N CA 2.272 55.365 53.050 0.072 0.000 0.979 163 N CB -1.690 36.866 38.487 0.115 0.000 1.228 163 N HN 0.642 nan 8.380 nan 0.000 0.509 164 F N 0.516 120.500 119.950 0.057 0.000 2.134 164 F HA 0.211 4.739 4.527 0.001 0.000 0.299 164 F C 2.237 178.093 175.800 0.093 0.000 1.097 164 F CA 2.440 60.476 58.000 0.060 0.000 1.264 164 F CB -0.942 38.080 39.000 0.038 0.000 1.001 164 F HN 0.457 nan 8.300 nan 0.000 0.479 165 A N 1.289 123.451 122.820 -1.096 0.000 2.076 165 A HA -0.107 4.213 4.320 0.001 0.000 0.220 165 A C 2.254 179.782 177.584 -0.094 0.000 1.160 165 A CA 1.836 53.387 52.037 -0.811 0.000 0.653 165 A CB -1.447 17.226 19.000 -0.546 0.000 0.801 165 A HN 0.642 nan 8.150 nan 0.000 0.455 166 I N -0.527 120.016 120.570 -0.045 0.000 2.226 166 I HA -0.207 3.963 4.170 0.001 0.000 0.245 166 I C 2.680 178.842 176.117 0.076 0.000 1.100 166 I CA 1.232 62.564 61.300 0.054 0.000 1.374 166 I CB -0.635 37.389 38.000 0.040 0.000 1.057 166 I HN 0.381 nan 8.210 nan 0.000 0.413 167 G N -0.123 108.715 108.800 0.065 0.000 2.402 167 G HA2 -0.307 3.654 3.960 0.001 0.000 0.216 167 G HA3 -0.307 3.654 3.960 0.001 0.000 0.216 167 G C 1.648 176.589 174.900 0.067 0.000 1.162 167 G CA 0.576 45.729 45.100 0.088 0.000 0.777 167 G HN 0.408 nan 8.290 nan 0.000 0.539 168 Y N 0.517 120.776 120.300 -0.068 0.000 2.200 168 Y HA 0.077 4.628 4.550 0.001 0.000 0.290 168 Y C 2.210 177.939 175.900 -0.285 0.000 1.137 168 Y CA 1.183 59.182 58.100 -0.167 0.000 1.163 168 Y CB -0.241 38.063 38.460 -0.260 0.000 0.988 168 Y HN 0.164 nan 8.280 nan 0.000 0.518 169 F N 0.416 120.236 119.950 -0.216 0.000 2.325 169 F HA -0.060 4.468 4.527 0.002 0.000 0.299 169 F C 2.369 178.116 175.800 -0.088 0.000 1.090 169 F CA 1.075 58.861 58.000 -0.357 0.000 1.392 169 F CB -0.152 38.560 39.000 -0.480 0.000 1.053 169 F HN -0.103 nan 8.300 nan 0.000 0.521 170 K N 0.150 120.613 120.400 0.105 0.000 2.148 170 K HA -0.150 4.170 4.320 0.001 0.000 0.204 170 K C 1.837 178.475 176.600 0.063 0.000 1.050 170 K CA 1.005 57.365 56.287 0.121 0.000 0.942 170 K CB -0.042 32.511 32.500 0.088 0.000 0.724 170 K HN 0.040 nan 8.250 nan 0.000 0.446 171 K N 0.446 120.825 120.400 -0.036 0.000 2.296 171 K HA -0.019 4.302 4.320 0.001 0.000 0.200 171 K C 1.474 178.031 176.600 -0.072 0.000 1.048 171 K CA 0.834 57.084 56.287 -0.062 0.000 0.966 171 K CB 0.273 32.708 32.500 -0.109 0.000 0.754 171 K HN -0.001 nan 8.250 nan 0.000 0.466 172 Q N -0.594 119.147 119.800 -0.098 0.000 2.246 172 Q HA 0.223 4.563 4.340 0.001 0.000 0.202 172 Q C 0.284 176.438 176.000 0.257 0.000 0.883 172 Q CA 0.523 56.345 55.803 0.031 0.000 0.952 172 Q CB 0.751 29.456 28.738 -0.055 0.000 1.078 172 Q HN 0.374 nan 8.270 nan 0.000 0.493 173 G N 0.983 109.909 108.800 0.210 0.000 2.182 173 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 173 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 173 G C -0.417 174.591 174.900 0.180 0.000 1.042 173 G CA -0.226 44.977 45.100 0.172 0.000 0.775 173 G HN 0.220 nan 8.290 nan 0.000 0.501 174 F N 0.968 120.967 119.950 0.083 0.000 2.425 174 F HA 0.739 5.266 4.527 0.001 0.000 0.331 174 F C 1.028 176.869 175.800 0.069 0.000 1.085 174 F CA 0.113 58.161 58.000 0.080 0.000 1.028 174 F CB 2.072 41.132 39.000 0.100 0.000 1.177 174 F HN 0.253 nan 8.300 nan 0.000 0.487 175 T N -1.522 113.163 114.554 0.218 0.000 2.916 175 T HA 0.446 4.796 4.350 0.001 0.000 0.292 175 T C 0.275 175.070 174.700 0.158 0.000 1.064 175 T CA -0.987 61.205 62.100 0.154 0.000 1.011 175 T CB 2.133 71.069 68.868 0.113 0.000 1.152 175 T HN 0.564 nan 8.240 nan 0.000 0.510 176 K N -0.308 120.154 120.400 0.103 0.000 2.361 176 K HA 0.151 4.471 4.320 0.001 0.000 0.196 176 K C 0.754 177.339 176.600 -0.025 0.000 1.039 176 K CA 0.221 56.538 56.287 0.050 0.000 1.001 176 K CB 0.359 32.866 32.500 0.012 0.000 0.795 176 K HN 0.649 nan 8.250 nan 0.000 0.495 177 E N 1.611 121.830 120.200 0.032 0.000 2.194 177 E HA 0.062 4.412 4.350 0.001 0.000 0.284 177 E C -1.022 175.654 176.600 0.127 0.000 1.035 177 E CA -0.242 56.157 56.400 -0.002 0.000 0.836 177 E CB 0.507 30.216 29.700 0.014 0.000 1.070 177 E HN 0.231 nan 8.360 nan 0.000 0.401 178 H N 3.108 122.167 119.070 -0.020 0.000 2.483 178 H HA 0.289 4.845 4.556 0.000 0.000 0.338 178 H C 0.793 176.094 175.328 -0.046 0.000 1.152 178 H CA -0.819 55.202 56.048 -0.045 0.000 1.264 178 H CB 1.752 31.489 29.762 -0.041 0.000 1.510 178 H HN 0.450 nan 8.280 nan 0.000 0.530 179 R N 1.067 121.598 120.500 0.053 0.000 2.342 179 R HA 0.147 4.488 4.340 0.001 0.000 0.204 179 R C 0.198 176.451 176.300 -0.079 0.000 0.882 179 R CA -0.070 56.033 56.100 0.005 0.000 1.041 179 R CB 0.662 30.990 30.300 0.048 0.000 1.188 179 R HN 0.550 nan 8.270 nan 0.000 0.598 180 M N 2.589 122.019 119.600 -0.283 0.000 2.185 180 M HA 0.281 4.761 4.480 0.001 0.000 0.357 180 M C -2.301 173.909 176.300 -0.149 0.000 1.260 180 M CA -1.846 53.189 55.300 -0.442 0.000 1.124 180 M CB 1.294 33.286 32.600 -1.013 0.000 1.600 180 M HN -0.225 nan 8.290 nan 0.000 0.467 181 P HA -0.007 nan 4.420 nan 0.000 0.268 181 P C -0.256 176.975 177.300 -0.114 0.000 1.205 181 P CA 0.029 63.089 63.100 -0.066 0.000 0.771 181 P CB 0.543 32.205 31.700 -0.063 0.000 0.858 182 Q N 2.641 122.347 119.800 -0.157 0.000 2.124 182 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 182 Q C 1.561 177.089 176.000 -0.788 0.000 0.977 182 Q CA 1.453 56.968 55.803 -0.480 0.000 0.850 182 Q CB -0.001 28.555 28.738 -0.304 0.000 0.901 182 Q HN 0.510 nan 8.270 nan 0.000 0.429 183 E N -0.222 119.737 120.200 -0.403 0.000 2.347 183 E HA -0.172 4.179 4.350 0.001 0.000 0.196 183 E C 1.356 177.847 176.600 -0.181 0.000 1.008 183 E CA 0.606 56.829 56.400 -0.295 0.000 0.852 183 E CB 0.020 29.623 29.700 -0.161 0.000 0.783 183 E HN 0.191 nan 8.360 nan 0.000 0.505 184 K N 0.829 121.138 120.400 -0.153 0.000 2.167 184 K HA -0.056 4.264 4.320 0.001 0.000 0.203 184 K C 1.989 178.691 176.600 0.171 0.000 1.052 184 K CA 1.340 57.659 56.287 0.053 0.000 0.956 184 K CB -0.273 32.258 32.500 0.052 0.000 0.735 184 K HN 0.537 nan 8.250 nan 0.000 0.451 185 W N 1.089 122.311 121.300 -0.131 0.000 2.872 185 W HA 0.239 4.902 4.660 0.004 0.000 0.266 185 W C 0.104 176.629 176.519 0.011 0.000 1.276 185 W CA -0.559 56.628 57.345 -0.264 0.000 1.471 185 W CB -0.148 28.907 29.460 -0.674 0.000 1.071 185 W HN -0.257 nan 8.180 nan 0.000 0.619 186 K N 1.383 121.570 120.400 -0.354 0.000 2.451 186 K HA 0.207 4.527 4.320 0.001 0.000 0.280 186 K C 1.123 177.637 176.600 -0.144 0.000 1.020 186 K CA 1.379 57.464 56.287 -0.337 0.000 1.008 186 K CB 0.433 32.616 32.500 -0.529 0.000 0.917 186 K HN 0.318 nan 8.250 nan 0.000 0.478 187 G N 2.471 111.186 108.800 -0.142 0.000 2.195 187 G HA2 -0.288 3.672 3.960 0.001 0.000 0.246 187 G HA3 -0.288 3.672 3.960 0.001 0.000 0.246 187 G C 0.360 175.003 174.900 -0.429 0.000 0.984 187 G CA 0.145 45.064 45.100 -0.302 0.000 0.633 187 G HN 0.701 nan 8.290 nan 0.000 0.525 188 Y N -0.484 119.841 120.300 0.042 0.000 2.784 188 Y HA 0.494 5.043 4.550 -0.002 0.000 0.267 188 Y C 1.348 177.231 175.900 -0.029 0.000 1.117 188 Y CA -0.384 57.684 58.100 -0.053 0.000 1.231 188 Y CB 0.589 38.920 38.460 -0.215 0.000 1.441 188 Y HN 0.145 nan 8.280 nan 0.000 0.469 189 I N 1.598 122.317 120.570 0.247 0.000 2.437 189 I HA 0.200 4.371 4.170 0.001 0.000 0.298 189 I C 0.014 176.304 176.117 0.290 0.000 0.984 189 I CA -1.167 60.280 61.300 0.244 0.000 1.214 189 I CB 1.346 39.411 38.000 0.109 0.000 1.365 189 I HN 0.045 nan 8.210 nan 0.000 0.469 190 K N 3.148 123.648 120.400 0.166 0.000 2.276 190 K HA 0.074 4.394 4.320 0.001 0.000 0.283 190 K C -0.676 175.859 176.600 -0.108 0.000 1.044 190 K CA -0.348 55.858 56.287 -0.135 0.000 0.944 190 K CB 0.633 32.803 32.500 -0.550 0.000 1.012 190 K HN 0.448 nan 8.250 nan 0.000 0.472 191 D N 3.761 124.132 120.400 -0.048 0.000 2.380 191 D HA 0.126 4.766 4.640 0.001 0.000 0.230 191 D C -1.256 174.969 176.300 -0.126 0.000 1.154 191 D CA -0.055 54.060 54.000 0.192 0.000 0.859 191 D CB 0.004 40.943 40.800 0.232 0.000 1.045 191 D HN 0.263 nan 8.370 nan 0.000 0.495 192 Y N 1.616 121.945 120.300 0.048 0.000 2.377 192 Y HA 0.262 4.813 4.550 0.002 0.000 0.339 192 Y C 1.296 177.219 175.900 0.037 0.000 1.011 192 Y CA -0.782 57.259 58.100 -0.099 0.000 1.093 192 Y CB 1.831 40.040 38.460 -0.419 0.000 1.201 192 Y HN 0.286 nan 8.280 nan 0.000 0.455 193 D N 1.947 122.456 120.400 0.182 0.000 2.349 193 D HA 0.036 4.676 4.640 0.001 0.000 0.214 193 D C 1.623 177.986 176.300 0.105 0.000 1.063 193 D CA 0.381 54.461 54.000 0.134 0.000 0.847 193 D CB 0.575 41.428 40.800 0.088 0.000 0.933 193 D HN 0.957 nan 8.370 nan 0.000 0.513 194 G N 0.262 109.115 108.800 0.089 0.000 2.939 194 G HA2 0.231 4.192 3.960 0.001 0.000 0.210 194 G HA3 0.231 4.192 3.960 0.001 0.000 0.210 194 G C 0.757 175.667 174.900 0.016 0.000 1.160 194 G CA 0.138 45.254 45.100 0.027 0.000 0.770 194 G HN 0.250 nan 8.290 nan 0.000 0.543 195 G N -1.187 107.656 108.800 0.072 0.000 2.816 195 G HA2 0.511 4.472 3.960 0.001 0.000 0.288 195 G HA3 0.511 4.472 3.960 0.001 0.000 0.288 195 G C -1.252 173.782 174.900 0.222 0.000 1.334 195 G CA -0.409 44.770 45.100 0.131 0.000 0.978 195 G HN -0.020 nan 8.290 nan 0.000 0.493 196 T N 0.906 115.560 114.554 0.167 0.000 2.772 196 T HA 0.390 4.740 4.350 0.001 0.000 0.288 196 T C -0.580 174.096 174.700 -0.041 0.000 0.994 196 T CA -0.228 61.915 62.100 0.071 0.000 0.951 196 T CB 1.314 70.201 68.868 0.031 0.000 0.933 196 T HN 0.357 nan 8.240 nan 0.000 0.447 197 L N 5.073 126.190 121.223 -0.177 0.000 2.290 197 L HA 0.584 4.924 4.340 0.001 0.000 0.284 197 L C -0.529 176.240 176.870 -0.168 0.000 1.078 197 L CA 0.109 54.617 54.840 -0.553 0.000 0.815 197 L CB 0.252 41.850 42.059 -0.768 0.000 1.162 197 L HN 0.647 nan 8.230 nan 0.000 0.435 198 M N 4.761 124.218 119.600 -0.238 0.000 2.528 198 M HA 0.513 4.993 4.480 0.001 0.000 0.321 198 M C -0.702 175.577 176.300 -0.035 0.000 1.153 198 M CA -0.592 54.696 55.300 -0.020 0.000 0.951 198 M CB 2.249 34.850 32.600 0.002 0.000 1.705 198 M HN 0.668 nan 8.290 nan 0.000 0.451 199 E N 0.695 120.905 120.200 0.016 0.000 2.343 199 E HA 0.683 5.033 4.350 0.001 0.000 0.270 199 E C -1.759 174.737 176.600 -0.173 0.000 0.895 199 E CA -1.000 55.328 56.400 -0.119 0.000 0.767 199 E CB 2.372 31.890 29.700 -0.304 0.000 1.248 199 E HN 0.687 nan 8.360 nan 0.000 0.440 200 C N 3.152 122.195 119.300 -0.427 0.000 2.431 200 C HA 0.526 4.987 4.460 0.001 0.000 0.321 200 C C -1.481 173.382 174.990 -0.212 0.000 1.202 200 C CA -0.569 58.106 59.018 -0.572 0.000 1.398 200 C CB 0.266 27.160 27.740 -1.409 0.000 2.047 200 C HN 0.812 nan 8.230 nan 0.000 0.465 201 Y N 6.889 127.067 120.300 -0.204 0.000 2.316 201 Y HA 0.676 5.226 4.550 0.000 0.000 0.331 201 Y C -0.304 175.437 175.900 -0.265 0.000 1.083 201 Y CA -0.969 56.952 58.100 -0.299 0.000 1.206 201 Y CB 0.547 38.903 38.460 -0.173 0.000 1.195 201 Y HN 0.553 nan 8.280 nan 0.000 0.497 202 I N 7.280 127.266 120.570 -0.974 0.000 2.359 202 I HA 0.106 4.276 4.170 0.001 0.000 0.284 202 I C -0.400 175.125 176.117 -0.987 0.000 1.018 202 I CA -0.559 60.316 61.300 -0.709 0.000 1.173 202 I CB 0.046 37.700 38.000 -0.577 0.000 1.326 202 I HN 0.702 nan 8.210 nan 0.000 0.462 203 H N 9.355 127.941 119.070 -0.807 0.000 2.610 203 H HA 0.298 4.854 4.556 0.000 0.000 0.336 203 H C -1.508 173.589 175.328 -0.386 0.000 1.087 203 H CA -1.266 54.386 56.048 -0.661 0.000 1.405 203 H CB 1.413 30.964 29.762 -0.352 0.000 1.460 203 H HN 0.300 nan 8.280 nan 0.000 0.538 204 P HA -0.179 nan 4.420 nan 0.000 0.221 204 P C -0.489 176.624 177.300 -0.312 0.000 1.145 204 P CA 1.409 64.169 63.100 -0.565 0.000 0.795 204 P CB -0.040 31.377 31.700 -0.471 0.000 0.775 205 Y N -2.843 117.230 120.300 -0.379 0.000 2.666 205 Y HA 0.547 5.098 4.550 0.000 0.000 0.264 205 Y C -0.052 175.831 175.900 -0.027 0.000 1.054 205 Y CA -1.252 56.779 58.100 -0.115 0.000 1.121 205 Y CB -0.337 38.087 38.460 -0.059 0.000 1.190 205 Y HN -0.386 nan 8.280 nan 0.000 0.587 206 V N 1.532 121.432 119.914 -0.024 0.000 2.539 206 V HA 0.227 4.347 4.120 0.001 0.000 0.292 206 V C -0.393 175.451 176.094 -0.417 0.000 1.045 206 V CA -0.512 61.639 62.300 -0.248 0.000 0.945 206 V CB 1.753 33.283 31.823 -0.488 0.000 0.993 206 V HN 0.321 nan 8.190 nan 0.000 0.464 207 D N 2.523 122.702 120.400 -0.369 0.000 2.210 207 D HA 0.317 4.957 4.640 0.001 0.000 0.249 207 D C -1.336 174.723 176.300 -0.402 0.000 1.078 207 D CA -0.026 53.829 54.000 -0.242 0.000 0.875 207 D CB 0.932 41.661 40.800 -0.118 0.000 1.175 207 D HN 0.434 nan 8.370 nan 0.000 0.440 208 Y N 1.402 121.678 120.300 -0.040 0.000 2.326 208 Y HA 0.529 5.079 4.550 0.000 0.000 0.331 208 Y C 1.203 177.077 175.900 -0.043 0.000 0.962 208 Y CA -0.235 57.837 58.100 -0.047 0.000 1.167 208 Y CB 2.459 40.876 38.460 -0.072 0.000 1.148 208 Y HN 0.587 nan 8.280 nan 0.000 0.463 209 G N 2.167 111.027 108.800 0.100 0.000 3.819 209 G HA2 -0.003 3.957 3.960 0.001 0.000 0.210 209 G HA3 -0.003 3.957 3.960 0.001 0.000 0.210 209 G C -0.310 174.613 174.900 0.038 0.000 1.018 209 G CA -0.283 44.847 45.100 0.050 0.000 0.882 209 G HN 0.500 nan 8.290 nan 0.000 0.377 210 R N 0.000 120.515 120.500 0.024 0.000 2.786 210 R HA 0.000 4.340 4.340 0.001 0.000 0.208 210 R CA 0.000 56.111 56.100 0.018 0.000 0.921 210 R CB 0.000 30.312 30.300 0.020 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535