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 1qst_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 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 0.000 176.715 176.870 -0.258 0.000 1.165 49 L CA 0.000 54.694 54.840 -0.243 0.000 0.813 49 L CB 0.000 41.936 42.059 -0.205 0.000 0.961 50 D N 3.062 123.228 120.400 -0.391 0.000 2.350 50 D HA 0.529 5.170 4.640 0.001 0.000 0.245 50 D C -1.057 174.941 176.300 -0.504 0.000 1.036 50 D CA -0.073 53.768 54.000 -0.265 0.000 0.848 50 D CB 2.342 43.063 40.800 -0.132 0.000 1.307 50 D HN 0.122 nan 8.370 nan 0.000 0.469 51 F N 1.686 121.632 119.950 -0.007 0.000 2.359 51 F HA 0.229 4.757 4.527 0.001 0.000 0.370 51 F C 0.044 175.846 175.800 0.003 0.000 1.077 51 F CA -0.786 57.217 58.000 0.004 0.000 1.136 51 F CB 1.003 40.022 39.000 0.031 0.000 1.387 51 F HN -0.121 nan 8.300 nan 0.000 0.468 52 D N 2.854 123.300 120.400 0.076 0.000 2.248 52 D HA 0.334 4.975 4.640 0.001 0.000 0.246 52 D C 0.047 176.378 176.300 0.051 0.000 1.027 52 D CA -0.384 53.645 54.000 0.049 0.000 0.853 52 D CB 2.489 43.294 40.800 0.010 0.000 1.243 52 D HN 0.108 nan 8.370 nan 0.000 0.462 53 I N 2.001 122.589 120.570 0.030 0.000 2.452 53 I HA 0.029 4.200 4.170 0.001 0.000 0.287 53 I C 0.003 176.142 176.117 0.038 0.000 1.079 53 I CA -0.385 60.945 61.300 0.051 0.000 1.387 53 I CB 0.311 38.315 38.000 0.007 0.000 1.404 53 I HN 0.149 nan 8.210 nan 0.000 0.522 54 L N 8.199 129.442 121.223 0.034 0.000 2.257 54 L HA 0.306 4.647 4.340 0.001 0.000 0.290 54 L C 0.582 177.445 176.870 -0.012 0.000 1.044 54 L CA -0.158 54.683 54.840 0.002 0.000 0.810 54 L CB 0.976 43.024 42.059 -0.019 0.000 1.193 54 L HN 0.698 nan 8.230 nan 0.000 0.425 55 T N 0.805 115.357 114.554 -0.003 0.000 2.837 55 T HA 0.289 4.640 4.350 0.001 0.000 0.285 55 T C 0.229 174.927 174.700 -0.004 0.000 0.984 55 T CA -0.841 61.255 62.100 -0.006 0.000 1.049 55 T CB 0.712 69.584 68.868 0.008 0.000 0.947 55 T HN 0.495 nan 8.240 nan 0.000 0.472 56 N N 2.717 121.414 118.700 -0.005 0.000 2.663 56 N HA 0.087 4.828 4.740 0.001 0.000 0.250 56 N C 0.108 175.636 175.510 0.029 0.000 1.129 56 N CA -0.768 52.301 53.050 0.031 0.000 0.995 56 N CB 0.197 38.714 38.487 0.051 0.000 1.324 56 N HN 0.778 nan 8.380 nan 0.000 0.512 57 D N 1.695 122.107 120.400 0.021 0.000 2.402 57 D HA 0.179 4.820 4.640 0.001 0.000 0.216 57 D C 1.124 177.421 176.300 -0.005 0.000 1.128 57 D CA 0.035 54.040 54.000 0.007 0.000 0.833 57 D CB -0.451 40.352 40.800 0.005 0.000 0.971 57 D HN 0.494 nan 8.370 nan 0.000 0.503 58 G N 0.629 109.426 108.800 -0.004 0.000 2.162 58 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 58 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 58 G C 0.473 175.315 174.900 -0.097 0.000 0.976 58 G CA 0.723 45.797 45.100 -0.045 0.000 0.655 58 G HN 0.776 nan 8.290 nan 0.000 0.533 59 T N -3.015 111.501 114.554 -0.064 0.000 2.922 59 T HA 0.591 4.942 4.350 0.001 0.000 0.285 59 T C 1.288 175.943 174.700 -0.075 0.000 1.005 59 T CA 0.034 62.089 62.100 -0.076 0.000 1.061 59 T CB 1.289 70.154 68.868 -0.005 0.000 1.007 59 T HN 0.216 nan 8.240 nan 0.000 0.502 60 H N 1.258 120.332 119.070 0.007 0.000 2.319 60 H HA -0.106 4.451 4.556 0.002 0.000 0.299 60 H C 2.438 177.770 175.328 0.006 0.000 1.092 60 H CA 2.280 58.330 56.048 0.004 0.000 1.302 60 H CB -0.028 29.732 29.762 -0.003 0.000 1.373 60 H HN 0.726 nan 8.280 nan 0.000 0.497 61 R N 1.017 121.594 120.500 0.129 0.000 2.080 61 R HA -0.142 4.199 4.340 0.001 0.000 0.236 61 R C 1.981 178.307 176.300 0.044 0.000 1.137 61 R CA 1.987 58.127 56.100 0.066 0.000 0.943 61 R CB -0.089 30.238 30.300 0.044 0.000 0.846 61 R HN 0.141 nan 8.270 nan 0.000 0.431 62 N N -0.241 118.481 118.700 0.037 0.000 2.106 62 N HA -0.088 4.653 4.740 0.001 0.000 0.188 62 N C 1.554 177.094 175.510 0.050 0.000 1.029 62 N CA 1.767 54.834 53.050 0.028 0.000 0.848 62 N CB -0.090 38.410 38.487 0.022 0.000 1.007 62 N HN 0.253 nan 8.380 nan 0.000 0.423 63 M N 0.563 120.205 119.600 0.070 0.000 2.296 63 M HA -0.052 4.429 4.480 0.001 0.000 0.265 63 M C 1.848 178.223 176.300 0.125 0.000 1.064 63 M CA 0.984 56.364 55.300 0.133 0.000 1.109 63 M CB -0.711 31.941 32.600 0.086 0.000 1.396 63 M HN 0.179 nan 8.290 nan 0.000 0.430 64 K N 1.083 121.529 120.400 0.078 0.000 2.057 64 K HA -0.066 4.255 4.320 0.001 0.000 0.206 64 K C 1.912 178.530 176.600 0.030 0.000 1.050 64 K CA 0.946 57.267 56.287 0.057 0.000 0.935 64 K CB -0.008 32.519 32.500 0.044 0.000 0.715 64 K HN 0.323 nan 8.250 nan 0.000 0.439 65 L N 0.875 122.106 121.223 0.013 0.000 2.156 65 L HA -0.120 4.221 4.340 0.001 0.000 0.208 65 L C 2.348 179.191 176.870 -0.045 0.000 1.095 65 L CA 0.575 55.398 54.840 -0.027 0.000 0.770 65 L CB -0.225 41.813 42.059 -0.036 0.000 0.914 65 L HN 0.153 nan 8.230 nan 0.000 0.439 66 L N -0.522 120.695 121.223 -0.010 0.000 2.109 66 L HA -0.164 4.177 4.340 0.001 0.000 0.207 66 L C 2.426 179.297 176.870 0.003 0.000 1.086 66 L CA 1.105 55.903 54.840 -0.069 0.000 0.760 66 L CB -0.218 41.774 42.059 -0.112 0.000 0.910 66 L HN 0.195 nan 8.230 nan 0.000 0.437 67 I N -0.297 120.365 120.570 0.153 0.000 2.252 67 I HA -0.279 3.891 4.170 0.001 0.000 0.245 67 I C 2.055 178.183 176.117 0.019 0.000 1.102 67 I CA 1.088 62.489 61.300 0.168 0.000 1.385 67 I CB -0.373 37.704 38.000 0.128 0.000 1.064 67 I HN 0.252 nan 8.210 nan 0.000 0.414 68 D N 0.811 121.194 120.400 -0.027 0.000 2.123 68 D HA -0.202 4.439 4.640 0.001 0.000 0.196 68 D C 2.001 178.203 176.300 -0.163 0.000 0.992 68 D CA 1.244 55.195 54.000 -0.081 0.000 0.833 68 D CB -0.326 40.426 40.800 -0.081 0.000 0.954 68 D HN 0.182 nan 8.370 nan 0.000 0.455 69 L N 1.117 122.205 121.223 -0.225 0.000 2.056 69 L HA -0.121 4.220 4.340 0.001 0.000 0.207 69 L C 2.004 178.540 176.870 -0.556 0.000 1.078 69 L CA 1.698 56.266 54.840 -0.453 0.000 0.749 69 L CB -0.477 41.306 42.059 -0.459 0.000 0.901 69 L HN -0.156 nan 8.230 nan 0.000 0.433 70 K N 0.110 120.358 120.400 -0.254 0.000 2.063 70 K HA -0.234 4.087 4.320 0.001 0.000 0.208 70 K C 1.777 178.336 176.600 -0.069 0.000 1.048 70 K CA 2.270 58.514 56.287 -0.070 0.000 0.928 70 K CB -0.489 32.053 32.500 0.070 0.000 0.713 70 K HN 0.595 nan 8.250 nan 0.000 0.442 71 N N 0.207 118.855 118.700 -0.086 0.000 2.244 71 N HA -0.049 4.691 4.740 0.001 0.000 0.183 71 N C 1.992 177.448 175.510 -0.090 0.000 1.016 71 N CA 0.855 53.865 53.050 -0.066 0.000 0.866 71 N CB 0.003 38.457 38.487 -0.055 0.000 0.980 71 N HN 0.172 nan 8.380 nan 0.000 0.430 72 I N 0.081 120.550 120.570 -0.170 0.000 2.286 72 I HA -0.221 3.950 4.170 0.001 0.000 0.245 72 I C 1.511 177.586 176.117 -0.070 0.000 1.104 72 I CA 1.038 62.240 61.300 -0.162 0.000 1.397 72 I CB -0.213 37.630 38.000 -0.261 0.000 1.072 72 I HN 0.141 nan 8.210 nan 0.000 0.417 73 F N 0.045 119.922 119.950 -0.122 0.000 2.095 73 F HA -0.307 4.221 4.527 0.002 0.000 0.298 73 F C 2.964 178.655 175.800 -0.181 0.000 1.104 73 F CA 1.235 59.130 58.000 -0.174 0.000 1.232 73 F CB -0.392 38.415 39.000 -0.320 0.000 0.987 73 F HN 0.016 nan 8.300 nan 0.000 0.475 74 S N -0.058 115.662 115.700 0.033 0.000 2.370 74 S HA -0.208 4.263 4.470 0.001 0.000 0.226 74 S C 1.996 176.581 174.600 -0.025 0.000 1.033 74 S CA 1.388 59.574 58.200 -0.024 0.000 1.011 74 S CB -0.197 62.987 63.200 -0.027 0.000 0.852 74 S HN 0.260 nan 8.310 nan 0.000 0.457 75 R N 0.070 120.555 120.500 -0.026 0.000 2.090 75 R HA 0.102 4.443 4.340 0.001 0.000 0.228 75 R C 2.425 178.697 176.300 -0.047 0.000 1.110 75 R CA 1.058 57.136 56.100 -0.038 0.000 0.973 75 R CB -0.086 30.188 30.300 -0.043 0.000 0.869 75 R HN 0.346 nan 8.270 nan 0.000 0.440 76 Q N -0.024 119.760 119.800 -0.028 0.000 2.432 76 Q HA 0.075 4.416 4.340 0.001 0.000 0.205 76 Q C 0.104 176.074 176.000 -0.051 0.000 0.945 76 Q CA 0.788 56.565 55.803 -0.043 0.000 0.924 76 Q CB 0.631 29.369 28.738 0.000 0.000 1.016 76 Q HN 0.304 nan 8.270 nan 0.000 0.503 77 L N 0.836 122.042 121.223 -0.028 0.000 2.529 77 L HA 0.266 4.607 4.340 0.001 0.000 0.246 77 L C -1.889 174.961 176.870 -0.033 0.000 1.394 77 L CA -1.325 53.501 54.840 -0.024 0.000 0.906 77 L CB 1.325 43.383 42.059 -0.002 0.000 1.170 77 L HN -0.167 nan 8.230 nan 0.000 0.501 78 P HA -0.159 nan 4.420 nan 0.000 0.218 78 P C 1.256 178.541 177.300 -0.025 0.000 1.148 78 P CA 1.131 64.207 63.100 -0.039 0.000 0.822 78 P CB 0.257 31.927 31.700 -0.051 0.000 0.784 79 K N -1.490 118.899 120.400 -0.019 0.000 2.305 79 K HA 0.086 4.407 4.320 0.001 0.000 0.199 79 K C 0.981 177.574 176.600 -0.010 0.000 1.047 79 K CA 0.089 56.368 56.287 -0.013 0.000 0.976 79 K CB -0.585 31.910 32.500 -0.009 0.000 0.765 79 K HN 0.252 nan 8.250 nan 0.000 0.474 80 M N 2.769 122.370 119.600 0.002 0.000 2.217 80 M HA 0.118 4.599 4.480 0.001 0.000 0.352 80 M C -2.409 173.907 176.300 0.026 0.000 1.376 80 M CA -2.050 53.268 55.300 0.029 0.000 1.107 80 M CB 0.694 33.327 32.600 0.055 0.000 1.723 80 M HN -0.251 nan 8.290 nan 0.000 0.461 81 P HA 0.041 nan 4.420 nan 0.000 0.261 81 P C -0.219 177.132 177.300 0.085 0.000 1.203 81 P CA 0.154 63.286 63.100 0.053 0.000 0.767 81 P CB 0.441 32.167 31.700 0.042 0.000 0.785 82 K N 4.277 124.701 120.400 0.039 0.000 2.074 82 K HA -0.235 4.085 4.320 0.001 0.000 0.209 82 K C 1.748 178.381 176.600 0.054 0.000 1.048 82 K CA 1.509 57.810 56.287 0.024 0.000 0.926 82 K CB -0.050 32.456 32.500 0.010 0.000 0.713 82 K HN 0.481 nan 8.250 nan 0.000 0.444 83 E N -0.129 120.117 120.200 0.076 0.000 2.204 83 E HA -0.247 4.104 4.350 0.001 0.000 0.195 83 E C 1.777 178.464 176.600 0.145 0.000 0.990 83 E CA 1.133 57.587 56.400 0.090 0.000 0.821 83 E CB -0.373 29.374 29.700 0.078 0.000 0.750 83 E HN 0.537 nan 8.360 nan 0.000 0.477 84 Y N 1.346 121.668 120.300 0.036 0.000 2.263 84 Y HA 0.023 4.574 4.550 0.001 0.000 0.292 84 Y C 2.213 178.173 175.900 0.099 0.000 1.130 84 Y CA 1.171 59.314 58.100 0.071 0.000 1.179 84 Y CB -0.144 38.361 38.460 0.076 0.000 0.998 84 Y HN -0.060 nan 8.280 nan 0.000 0.532 85 I N -1.244 119.332 120.570 0.011 0.000 2.226 85 I HA -0.284 3.886 4.170 0.001 0.000 0.245 85 I C 2.188 178.273 176.117 -0.054 0.000 1.100 85 I CA 1.157 62.324 61.300 -0.222 0.000 1.374 85 I CB -0.559 37.224 38.000 -0.362 0.000 1.057 85 I HN 0.039 nan 8.210 nan 0.000 0.413 86 V N 1.055 121.003 119.914 0.057 0.000 2.343 86 V HA -0.314 3.807 4.120 0.001 0.000 0.247 86 V C 2.551 178.785 176.094 0.233 0.000 1.051 86 V CA 1.963 64.400 62.300 0.228 0.000 1.036 86 V CB -0.687 31.234 31.823 0.164 0.000 0.654 86 V HN 0.411 nan 8.190 nan 0.000 0.451 87 K N -0.464 119.981 120.400 0.075 0.000 2.009 87 K HA -0.227 4.094 4.320 0.001 0.000 0.210 87 K C 2.077 178.636 176.600 -0.069 0.000 1.049 87 K CA 1.733 58.035 56.287 0.025 0.000 0.929 87 K CB -0.195 32.304 32.500 -0.002 0.000 0.714 87 K HN 0.244 nan 8.250 nan 0.000 0.440 88 L N 0.401 121.479 121.223 -0.242 0.000 2.072 88 L HA -0.118 4.222 4.340 0.001 0.000 0.205 88 L C 2.263 178.902 176.870 -0.386 0.000 1.079 88 L CA 1.093 55.633 54.840 -0.499 0.000 0.752 88 L CB -0.623 41.061 42.059 -0.624 0.000 0.906 88 L HN 0.015 nan 8.230 nan 0.000 0.436 89 V N -1.046 118.765 119.914 -0.171 0.000 2.332 89 V HA -0.279 3.842 4.120 0.001 0.000 0.248 89 V C 1.770 177.589 176.094 -0.458 0.000 1.055 89 V CA 1.697 63.830 62.300 -0.278 0.000 1.038 89 V CB -0.579 31.021 31.823 -0.371 0.000 0.651 89 V HN 0.297 nan 8.190 nan 0.000 0.450 90 F N -0.433 119.499 119.950 -0.029 0.000 2.660 90 F HA 0.286 4.814 4.527 0.001 0.000 0.302 90 F C 0.823 176.607 175.800 -0.026 0.000 1.103 90 F CA -0.653 57.333 58.000 -0.023 0.000 1.340 90 F CB -0.219 38.766 39.000 -0.025 0.000 1.048 90 F HN 0.116 nan 8.300 nan 0.000 0.551 91 D N 0.981 121.416 120.400 0.059 0.000 2.362 91 D HA 0.030 4.671 4.640 0.001 0.000 0.242 91 D C 1.689 178.015 176.300 0.042 0.000 1.132 91 D CA -0.147 53.895 54.000 0.069 0.000 0.907 91 D CB 0.876 41.737 40.800 0.103 0.000 1.195 91 D HN 0.261 nan 8.370 nan 0.000 0.429 92 R N 2.245 122.713 120.500 -0.053 0.000 2.236 92 R HA -0.060 4.280 4.340 0.001 0.000 0.208 92 R C 0.707 176.861 176.300 -0.243 0.000 1.036 92 R CA 0.989 56.982 56.100 -0.178 0.000 1.001 92 R CB -0.207 29.921 30.300 -0.287 0.000 0.896 92 R HN 0.516 nan 8.270 nan 0.000 0.464 93 H N -0.370 118.719 119.070 0.031 0.000 2.592 93 H HA 0.179 4.736 4.556 0.002 0.000 0.265 93 H C -0.123 175.067 175.328 -0.230 0.000 0.955 93 H CA 0.112 56.104 56.048 -0.093 0.000 1.175 93 H CB 0.135 29.824 29.762 -0.123 0.000 1.433 93 H HN 0.268 nan 8.280 nan 0.000 0.537 94 H N 0.761 119.792 119.070 -0.065 0.000 2.472 94 H HA 0.343 4.900 4.556 0.002 0.000 0.335 94 H C 0.086 175.237 175.328 -0.295 0.000 1.136 94 H CA -0.205 55.732 56.048 -0.185 0.000 1.264 94 H CB 1.435 31.113 29.762 -0.140 0.000 1.486 94 H HN 0.193 nan 8.280 nan 0.000 0.517 95 E N 0.572 120.484 120.200 -0.480 0.000 2.369 95 E HA 0.607 4.957 4.350 0.001 0.000 0.270 95 E C -0.985 175.258 176.600 -0.595 0.000 0.909 95 E CA -1.101 54.947 56.400 -0.586 0.000 0.775 95 E CB 2.379 31.605 29.700 -0.790 0.000 1.270 95 E HN 0.398 nan 8.360 nan 0.000 0.445 96 S N 1.430 117.018 115.700 -0.186 0.000 2.557 96 S HA 0.403 4.874 4.470 0.001 0.000 0.291 96 S C -0.934 173.794 174.600 0.213 0.000 1.116 96 S CA -0.703 57.545 58.200 0.080 0.000 0.992 96 S CB 1.224 64.456 63.200 0.053 0.000 1.028 96 S HN 0.521 nan 8.310 nan 0.000 0.484 97 M N 4.982 124.786 119.600 0.341 0.000 2.180 97 M HA 0.592 5.073 4.480 0.001 0.000 0.350 97 M C -0.854 175.538 176.300 0.153 0.000 1.125 97 M CA -0.656 54.794 55.300 0.249 0.000 1.031 97 M CB 0.544 33.318 32.600 0.290 0.000 1.623 97 M HN 0.561 nan 8.290 nan 0.000 0.451 98 V N 3.351 123.309 119.914 0.073 0.000 2.881 98 V HA 0.604 4.725 4.120 0.001 0.000 0.316 98 V C -0.394 175.657 176.094 -0.072 0.000 1.070 98 V CA -0.834 61.459 62.300 -0.012 0.000 0.976 98 V CB 1.724 33.501 31.823 -0.076 0.000 1.038 98 V HN 0.861 nan 8.190 nan 0.000 0.446 99 I N 3.521 123.995 120.570 -0.160 0.000 2.287 99 I HA 0.299 4.470 4.170 0.001 0.000 0.290 99 I C -0.604 175.287 176.117 -0.376 0.000 1.069 99 I CA -0.302 60.754 61.300 -0.405 0.000 1.237 99 I CB 1.184 38.978 38.000 -0.343 0.000 1.418 99 I HN 0.434 nan 8.210 nan 0.000 0.481 100 L N 8.069 129.056 121.223 -0.392 0.000 2.265 100 L HA 0.329 4.670 4.340 0.001 0.000 0.288 100 L C 0.044 176.739 176.870 -0.292 0.000 1.058 100 L CA 0.020 54.696 54.840 -0.274 0.000 0.809 100 L CB 0.727 42.669 42.059 -0.195 0.000 1.179 100 L HN 0.428 nan 8.230 nan 0.000 0.429 101 K N 4.477 124.735 120.400 -0.235 0.000 2.240 101 K HA 0.243 4.564 4.320 0.001 0.000 0.271 101 K C 0.002 176.524 176.600 -0.130 0.000 1.018 101 K CA -0.356 55.809 56.287 -0.203 0.000 0.874 101 K CB 0.461 32.845 32.500 -0.194 0.000 1.098 101 K HN 0.643 nan 8.250 nan 0.000 0.458 102 N N 3.869 122.505 118.700 -0.106 0.000 2.747 102 N HA -0.185 4.556 4.740 0.001 0.000 0.249 102 N C -0.778 174.693 175.510 -0.065 0.000 1.107 102 N CA 1.218 54.226 53.050 -0.070 0.000 0.707 102 N CB -0.390 38.064 38.487 -0.055 0.000 1.054 102 N HN 0.880 nan 8.380 nan 0.000 0.555 103 K N -2.526 117.829 120.400 -0.076 0.000 3.547 103 K HA -0.265 4.056 4.320 0.001 0.000 0.309 103 K C 0.847 177.411 176.600 -0.060 0.000 1.324 103 K CA 2.033 58.283 56.287 -0.063 0.000 0.988 103 K CB -1.291 31.184 32.500 -0.042 0.000 1.261 103 K HN 0.796 nan 8.250 nan 0.000 0.444 104 Q N -0.793 118.966 119.800 -0.068 0.000 1.907 104 Q HA 0.166 4.507 4.340 0.001 0.000 0.195 104 Q C 0.037 175.995 176.000 -0.071 0.000 0.742 104 Q CA -0.305 55.461 55.803 -0.060 0.000 0.877 104 Q CB 0.639 29.351 28.738 -0.044 0.000 1.216 104 Q HN 0.107 nan 8.270 nan 0.000 0.417 105 K N 2.774 123.121 120.400 -0.088 0.000 2.292 105 K HA 0.323 4.644 4.320 0.001 0.000 0.270 105 K C -0.569 175.954 176.600 -0.127 0.000 1.062 105 K CA -0.428 55.802 56.287 -0.095 0.000 0.916 105 K CB 1.613 34.061 32.500 -0.087 0.000 1.166 105 K HN 0.077 nan 8.250 nan 0.000 0.458 106 V N 6.781 126.620 119.914 -0.126 0.000 2.555 106 V HA 0.260 4.381 4.120 0.001 0.000 0.286 106 V C 0.419 176.419 176.094 -0.157 0.000 1.044 106 V CA 0.094 62.301 62.300 -0.155 0.000 1.026 106 V CB 0.351 32.082 31.823 -0.154 0.000 0.981 106 V HN 0.852 nan 8.190 nan 0.000 0.480 107 I N 3.746 124.208 120.570 -0.179 0.000 4.147 107 I HA 0.842 5.012 4.170 0.001 0.000 0.329 107 I C 0.522 176.564 176.117 -0.127 0.000 1.424 107 I CA 0.178 61.389 61.300 -0.148 0.000 1.127 107 I CB 0.211 38.114 38.000 -0.161 0.000 1.128 107 I HN 0.890 nan 8.210 nan 0.000 0.417 108 G N -0.098 108.612 108.800 -0.150 0.000 2.313 108 G HA2 0.544 4.504 3.960 0.001 0.000 0.296 108 G HA3 0.544 4.504 3.960 0.001 0.000 0.296 108 G C -1.050 173.788 174.900 -0.103 0.000 1.356 108 G CA -0.126 44.909 45.100 -0.109 0.000 0.833 108 G HN 0.585 nan 8.290 nan 0.000 0.552 109 G N -1.506 107.288 108.800 -0.010 0.000 2.322 109 G HA2 0.579 4.540 3.960 0.001 0.000 0.295 109 G HA3 0.579 4.540 3.960 0.001 0.000 0.295 109 G C -1.944 173.124 174.900 0.280 0.000 1.369 109 G CA -0.513 44.633 45.100 0.077 0.000 0.821 109 G HN 1.000 nan 8.290 nan 0.000 0.536 110 I N 0.059 120.798 120.570 0.283 0.000 2.499 110 I HA 0.429 4.599 4.170 0.001 0.000 0.288 110 I C -0.505 175.833 176.117 0.369 0.000 1.048 110 I CA -0.705 60.745 61.300 0.249 0.000 1.062 110 I CB 2.147 40.052 38.000 -0.158 0.000 1.238 110 I HN 0.628 nan 8.210 nan 0.000 0.426 111 C N 8.371 127.878 119.300 0.346 0.000 2.281 111 C HA 0.766 5.227 4.460 0.001 0.000 0.325 111 C C -0.348 174.769 174.990 0.212 0.000 1.282 111 C CA -0.530 58.648 59.018 0.266 0.000 1.640 111 C CB -0.737 27.175 27.740 0.286 0.000 2.288 111 C HN 0.649 nan 8.230 nan 0.000 0.507 112 F N 4.140 124.137 119.950 0.079 0.000 2.620 112 F HA 0.763 5.291 4.527 0.001 0.000 0.320 112 F C -0.534 175.260 175.800 -0.010 0.000 1.069 112 F CA -1.137 56.905 58.000 0.070 0.000 0.953 112 F CB 1.112 40.209 39.000 0.162 0.000 1.322 112 F HN 0.385 nan 8.300 nan 0.000 0.479 113 R N 2.229 122.755 120.500 0.044 0.000 2.473 113 R HA 0.273 4.614 4.340 0.001 0.000 0.303 113 R C -1.445 174.796 176.300 -0.097 0.000 1.002 113 R CA -0.459 55.457 56.100 -0.307 0.000 0.884 113 R CB 1.832 31.741 30.300 -0.651 0.000 1.173 113 R HN 0.994 nan 8.270 nan 0.000 0.464 114 Q N 3.046 122.796 119.800 -0.083 0.000 2.288 114 Q HA 0.165 4.506 4.340 0.001 0.000 0.254 114 Q C -0.834 174.943 176.000 -0.372 0.000 0.932 114 Q CA 0.066 55.843 55.803 -0.043 0.000 0.902 114 Q CB 1.252 30.025 28.738 0.058 0.000 1.203 114 Q HN 0.447 nan 8.270 nan 0.000 0.415 115 Y N 1.987 122.198 120.300 -0.148 0.000 2.960 115 Y HA 0.160 4.711 4.550 0.001 0.000 0.343 115 Y C 0.877 176.531 175.900 -0.410 0.000 1.106 115 Y CA -0.479 57.407 58.100 -0.357 0.000 1.221 115 Y CB 0.405 38.437 38.460 -0.714 0.000 1.232 115 Y HN 0.572 nan 8.280 nan 0.000 0.577 116 K N 0.748 121.049 120.400 -0.165 0.000 2.032 116 K HA -0.209 4.112 4.320 0.001 0.000 0.218 116 K C -0.778 175.733 176.600 -0.149 0.000 1.054 116 K CA 2.037 58.245 56.287 -0.130 0.000 0.941 116 K CB -1.239 31.213 32.500 -0.080 0.000 0.720 116 K HN 0.403 nan 8.250 nan 0.000 0.449 117 P HA -0.119 nan 4.420 nan 0.000 0.220 117 P C 0.812 177.999 177.300 -0.187 0.000 1.148 117 P CA 1.224 64.250 63.100 -0.124 0.000 0.803 117 P CB 0.108 31.760 31.700 -0.080 0.000 0.782 118 Q N -1.051 118.531 119.800 -0.364 0.000 2.432 118 Q HA 0.119 4.460 4.340 0.001 0.000 0.205 118 Q C 0.404 176.190 176.000 -0.357 0.000 0.945 118 Q CA 0.251 55.751 55.803 -0.505 0.000 0.924 118 Q CB -0.343 27.679 28.738 -1.194 0.000 1.016 118 Q HN 0.118 nan 8.270 nan 0.000 0.503 119 R N -0.740 119.590 120.500 -0.282 0.000 3.776 119 R HA -0.170 4.171 4.340 0.001 0.000 0.312 119 R C -1.045 175.288 176.300 0.054 0.000 1.181 119 R CA 0.814 56.857 56.100 -0.095 0.000 0.836 119 R CB -2.784 27.514 30.300 -0.002 0.000 1.324 119 R HN 0.300 nan 8.270 nan 0.000 0.501 120 F N -2.351 117.646 119.950 0.079 0.000 2.613 120 F HA 0.911 5.438 4.527 0.000 0.000 0.314 120 F C -0.548 175.359 175.800 0.178 0.000 1.075 120 F CA -1.292 56.779 58.000 0.117 0.000 0.945 120 F CB 1.468 40.533 39.000 0.109 0.000 1.310 120 F HN -0.038 nan 8.300 nan 0.000 0.467 121 A N 0.812 123.936 122.820 0.507 0.000 2.498 121 A HA 0.661 4.982 4.320 0.001 0.000 0.298 121 A C -1.538 176.309 177.584 0.439 0.000 1.075 121 A CA -0.717 51.603 52.037 0.473 0.000 0.714 121 A CB 1.763 20.964 19.000 0.336 0.000 1.299 121 A HN 0.921 nan 8.150 nan 0.000 0.407 122 E N 1.099 121.563 120.200 0.440 0.000 2.166 122 E HA 0.524 4.875 4.350 0.001 0.000 0.275 122 E C -1.394 175.359 176.600 0.256 0.000 0.941 122 E CA -0.534 56.039 56.400 0.288 0.000 0.784 122 E CB 1.608 31.484 29.700 0.294 0.000 1.115 122 E HN 0.376 nan 8.360 nan 0.000 0.399 123 V N 4.864 124.878 119.914 0.167 0.000 2.353 123 V HA 0.137 4.258 4.120 0.001 0.000 0.264 123 V C 0.974 177.050 176.094 -0.030 0.000 1.049 123 V CA 0.320 62.686 62.300 0.110 0.000 0.896 123 V CB 0.442 32.317 31.823 0.087 0.000 1.025 123 V HN 0.887 nan 8.190 nan 0.000 0.475 124 A N 5.608 128.355 122.820 -0.121 0.000 1.854 124 A HA 0.231 4.552 4.320 0.001 0.000 0.214 124 A C 0.582 177.680 177.584 -0.810 0.000 1.192 124 A CA 1.181 52.908 52.037 -0.516 0.000 0.611 124 A CB 0.025 18.611 19.000 -0.691 0.000 0.832 124 A HN 0.593 nan 8.150 nan 0.000 0.442 125 F N -2.087 117.714 119.950 -0.248 0.000 2.588 125 F HA 0.689 5.218 4.527 0.002 0.000 0.310 125 F C -0.595 174.986 175.800 -0.364 0.000 1.082 125 F CA -0.880 56.788 58.000 -0.553 0.000 0.929 125 F CB 2.085 40.191 39.000 -1.491 0.000 1.254 125 F HN 0.113 nan 8.300 nan 0.000 0.455 126 L N 2.403 123.666 121.223 0.067 0.000 2.493 126 L HA 0.945 5.286 4.340 0.001 0.000 0.265 126 L C -1.555 175.450 176.870 0.224 0.000 0.954 126 L CA -0.168 54.809 54.840 0.228 0.000 0.844 126 L CB 1.781 43.954 42.059 0.190 0.000 1.302 126 L HN 0.894 nan 8.230 nan 0.000 0.405 127 A N 3.725 126.713 122.820 0.280 0.000 2.586 127 A HA 0.793 5.114 4.320 0.001 0.000 0.291 127 A C -2.099 175.507 177.584 0.037 0.000 1.062 127 A CA -0.518 51.591 52.037 0.120 0.000 0.666 127 A CB 1.895 21.033 19.000 0.229 0.000 1.281 127 A HN 0.438 nan 8.150 nan 0.000 0.421 128 V N 0.642 120.546 119.914 -0.018 0.000 2.638 128 V HA 0.582 4.703 4.120 0.001 0.000 0.306 128 V C 0.606 176.690 176.094 -0.016 0.000 1.052 128 V CA -0.384 61.913 62.300 -0.005 0.000 0.885 128 V CB 1.835 33.676 31.823 0.030 0.000 0.999 128 V HN 1.104 nan 8.190 nan 0.000 0.424 129 T N 3.316 117.855 114.554 -0.025 0.000 2.946 129 T HA 0.245 4.596 4.350 0.001 0.000 0.311 129 T C 1.478 176.173 174.700 -0.010 0.000 1.063 129 T CA 0.578 62.659 62.100 -0.031 0.000 1.139 129 T CB 1.025 69.866 68.868 -0.044 0.000 0.994 129 T HN 1.022 nan 8.240 nan 0.000 0.547 130 A N 4.672 127.479 122.820 -0.021 0.000 1.915 130 A HA -0.213 4.108 4.320 0.001 0.000 0.220 130 A C 1.867 179.452 177.584 0.001 0.000 1.198 130 A CA 2.404 54.432 52.037 -0.015 0.000 0.647 130 A CB -0.888 18.097 19.000 -0.026 0.000 0.825 130 A HN 0.985 nan 8.150 nan 0.000 0.456 131 N N -0.783 117.919 118.700 0.004 0.000 2.515 131 N HA -0.004 4.737 4.740 0.001 0.000 0.191 131 N C 0.385 175.919 175.510 0.041 0.000 1.182 131 N CA 0.832 53.891 53.050 0.015 0.000 0.879 131 N CB 0.108 38.599 38.487 0.007 0.000 0.984 131 N HN 0.490 nan 8.380 nan 0.000 0.453 132 E N -0.299 119.939 120.200 0.064 0.000 2.714 132 E HA 0.124 4.475 4.350 0.001 0.000 0.219 132 E C -0.249 176.431 176.600 0.133 0.000 0.979 132 E CA -0.119 56.371 56.400 0.150 0.000 1.092 132 E CB 0.528 30.351 29.700 0.204 0.000 1.049 132 E HN 0.554 nan 8.360 nan 0.000 0.487 133 Q N 0.128 119.958 119.800 0.050 0.000 2.318 133 Q HA 0.224 4.565 4.340 0.001 0.000 0.222 133 Q C 0.776 176.757 176.000 -0.032 0.000 1.003 133 Q CA -0.256 55.556 55.803 0.017 0.000 0.936 133 Q CB 1.561 30.305 28.738 0.010 0.000 1.204 133 Q HN -0.102 nan 8.270 nan 0.000 0.524 134 V N -0.695 119.196 119.914 -0.037 0.000 4.448 134 V HA -0.313 3.808 4.120 0.001 0.000 0.248 134 V C 0.516 176.539 176.094 -0.119 0.000 0.492 134 V CA 1.716 63.985 62.300 -0.051 0.000 0.835 134 V CB -2.106 29.703 31.823 -0.024 0.000 0.834 134 V HN 0.862 nan 8.190 nan 0.000 1.243 135 R N -0.231 120.123 120.500 -0.244 0.000 2.565 135 R HA 0.472 4.813 4.340 0.001 0.000 0.347 135 R C 1.626 177.602 176.300 -0.541 0.000 1.010 135 R CA 0.439 56.275 56.100 -0.440 0.000 1.126 135 R CB 1.178 31.059 30.300 -0.698 0.000 1.331 135 R HN 0.994 nan 8.270 nan 0.000 0.552 136 G N 0.515 109.149 108.800 -0.277 0.000 2.176 136 G HA2 -0.360 3.601 3.960 0.001 0.000 0.253 136 G HA3 -0.360 3.601 3.960 0.001 0.000 0.253 136 G C 0.631 175.556 174.900 0.043 0.000 0.979 136 G CA 0.292 45.327 45.100 -0.108 0.000 0.641 136 G HN 0.462 nan 8.290 nan 0.000 0.530 137 Y N 0.388 120.760 120.300 0.120 0.000 2.242 137 Y HA 0.070 4.621 4.550 0.001 0.000 0.291 137 Y C 3.043 179.053 175.900 0.183 0.000 1.137 137 Y CA 0.710 58.916 58.100 0.176 0.000 1.181 137 Y CB -0.272 38.268 38.460 0.133 0.000 0.989 137 Y HN 0.305 nan 8.280 nan 0.000 0.527 138 G N -0.253 108.712 108.800 0.276 0.000 2.440 138 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 138 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 138 G C 1.670 176.773 174.900 0.338 0.000 1.154 138 G CA 1.681 46.930 45.100 0.249 0.000 0.767 138 G HN 0.272 nan 8.290 nan 0.000 0.552 139 T N 0.353 115.061 114.554 0.256 0.000 2.812 139 T HA -0.032 4.319 4.350 0.001 0.000 0.264 139 T C 2.521 177.284 174.700 0.106 0.000 1.042 139 T CA 0.997 63.194 62.100 0.162 0.000 1.140 139 T CB -0.113 68.814 68.868 0.098 0.000 0.870 139 T HN 0.229 nan 8.240 nan 0.000 0.445 140 R N 0.388 120.947 120.500 0.100 0.000 2.105 140 R HA -0.031 4.310 4.340 0.001 0.000 0.239 140 R C 2.364 178.512 176.300 -0.254 0.000 1.135 140 R CA 1.012 57.077 56.100 -0.059 0.000 0.967 140 R CB -0.528 29.794 30.300 0.037 0.000 0.861 140 R HN 0.245 nan 8.270 nan 0.000 0.442 141 L N 0.391 121.618 121.223 0.007 0.000 2.017 141 L HA -0.134 4.206 4.340 0.001 0.000 0.208 141 L C 2.249 179.181 176.870 0.104 0.000 1.073 141 L CA 1.741 56.628 54.840 0.079 0.000 0.745 141 L CB -0.394 41.852 42.059 0.310 0.000 0.894 141 L HN 0.101 nan 8.230 nan 0.000 0.432 142 M N -0.100 119.604 119.600 0.174 0.000 2.159 142 M HA -0.167 4.314 4.480 0.001 0.000 0.263 142 M C 1.860 178.244 176.300 0.139 0.000 1.063 142 M CA 1.572 57.010 55.300 0.230 0.000 1.110 142 M CB -0.711 32.030 32.600 0.235 0.000 1.374 142 M HN 0.337 nan 8.290 nan 0.000 0.411 143 N N 0.350 119.078 118.700 0.047 0.000 2.106 143 N HA -0.125 4.616 4.740 0.001 0.000 0.188 143 N C 1.568 177.062 175.510 -0.027 0.000 1.029 143 N CA 1.213 54.272 53.050 0.016 0.000 0.848 143 N CB -0.331 38.165 38.487 0.015 0.000 1.007 143 N HN 0.394 nan 8.380 nan 0.000 0.423 144 K N 0.230 120.569 120.400 -0.102 0.000 2.097 144 K HA -0.096 4.225 4.320 0.001 0.000 0.206 144 K C 1.891 178.511 176.600 0.034 0.000 1.049 144 K CA 0.510 56.740 56.287 -0.093 0.000 0.933 144 K CB -0.487 31.848 32.500 -0.275 0.000 0.717 144 K HN 0.182 nan 8.250 nan 0.000 0.442 145 F N 2.480 122.381 119.950 -0.081 0.000 2.146 145 F HA -0.112 4.416 4.527 0.001 0.000 0.298 145 F C 2.006 177.718 175.800 -0.147 0.000 1.096 145 F CA 1.404 59.351 58.000 -0.089 0.000 1.275 145 F CB -0.017 38.940 39.000 -0.073 0.000 1.008 145 F HN -0.132 nan 8.300 nan 0.000 0.480 146 K N -0.112 120.098 120.400 -0.315 0.000 2.057 146 K HA -0.224 4.097 4.320 0.001 0.000 0.207 146 K C 1.845 178.112 176.600 -0.556 0.000 1.049 146 K CA 1.784 57.685 56.287 -0.645 0.000 0.931 146 K CB -0.465 31.496 32.500 -0.898 0.000 0.714 146 K HN 0.313 nan 8.250 nan 0.000 0.440 147 D N 0.146 120.397 120.400 -0.247 0.000 2.117 147 D HA -0.213 4.428 4.640 0.001 0.000 0.197 147 D C 1.926 178.175 176.300 -0.085 0.000 0.987 147 D CA 1.172 55.143 54.000 -0.048 0.000 0.829 147 D CB 0.071 40.900 40.800 0.048 0.000 0.961 147 D HN 0.267 nan 8.370 nan 0.000 0.460 148 H N -0.541 118.397 119.070 -0.219 0.000 2.357 148 H HA -0.085 4.472 4.556 0.002 0.000 0.301 148 H C 1.885 177.032 175.328 -0.303 0.000 1.082 148 H CA 1.161 57.086 56.048 -0.206 0.000 1.342 148 H CB 0.077 29.739 29.762 -0.167 0.000 1.389 148 H HN 0.189 nan 8.280 nan 0.000 0.511 149 M N 0.639 119.893 119.600 -0.576 0.000 2.159 149 M HA -0.172 4.309 4.480 0.001 0.000 0.263 149 M C 2.401 178.454 176.300 -0.412 0.000 1.063 149 M CA 1.202 56.142 55.300 -0.600 0.000 1.110 149 M CB -0.987 31.159 32.600 -0.757 0.000 1.374 149 M HN 0.443 nan 8.290 nan 0.000 0.411 150 Q N 0.950 120.543 119.800 -0.344 0.000 2.050 150 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 150 Q C 1.767 177.666 176.000 -0.167 0.000 0.980 150 Q CA 1.619 57.295 55.803 -0.211 0.000 0.840 150 Q CB 0.066 28.762 28.738 -0.070 0.000 0.898 150 Q HN 0.438 nan 8.270 nan 0.000 0.424 151 K N -0.367 119.929 120.400 -0.174 0.000 2.362 151 K HA -0.082 4.239 4.320 0.001 0.000 0.200 151 K C 1.701 178.190 176.600 -0.185 0.000 1.046 151 K CA 0.680 56.883 56.287 -0.141 0.000 0.952 151 K CB 0.245 32.681 32.500 -0.106 0.000 0.753 151 K HN 0.216 nan 8.250 nan 0.000 0.466 152 Q N 0.313 119.946 119.800 -0.279 0.000 2.320 152 Q HA 0.062 4.403 4.340 0.001 0.000 0.201 152 Q C -0.557 175.341 176.000 -0.170 0.000 0.910 152 Q CA 0.213 55.867 55.803 -0.248 0.000 0.946 152 Q CB 0.083 28.615 28.738 -0.344 0.000 1.062 152 Q HN 0.372 nan 8.270 nan 0.000 0.503 153 N N 0.425 119.031 118.700 -0.158 0.000 2.754 153 N HA -0.158 4.583 4.740 0.001 0.000 0.248 153 N C -0.844 174.587 175.510 -0.131 0.000 1.093 153 N CA 0.015 52.990 53.050 -0.124 0.000 0.699 153 N CB -0.610 37.825 38.487 -0.086 0.000 1.016 153 N HN 0.151 nan 8.380 nan 0.000 0.552 154 I N 1.335 121.801 120.570 -0.174 0.000 2.336 154 I HA 0.062 4.233 4.170 0.001 0.000 0.292 154 I C 1.600 177.597 176.117 -0.200 0.000 0.991 154 I CA 0.002 61.214 61.300 -0.148 0.000 1.227 154 I CB 1.372 39.272 38.000 -0.167 0.000 1.366 154 I HN 0.282 nan 8.210 nan 0.000 0.466 155 E N 5.479 125.593 120.200 -0.143 0.000 2.460 155 E HA 0.063 4.414 4.350 0.001 0.000 0.200 155 E C -0.751 175.545 176.600 -0.507 0.000 1.011 155 E CA 0.199 56.395 56.400 -0.340 0.000 0.912 155 E CB 0.485 30.052 29.700 -0.223 0.000 0.953 155 E HN 0.503 nan 8.360 nan 0.000 0.494 156 Y N 0.451 120.745 120.300 -0.009 0.000 2.504 156 Y HA 0.460 5.010 4.550 0.001 0.000 0.344 156 Y C -0.723 175.170 175.900 -0.012 0.000 1.023 156 Y CA -1.008 57.087 58.100 -0.009 0.000 1.020 156 Y CB 2.097 40.586 38.460 0.047 0.000 1.282 156 Y HN -0.094 nan 8.280 nan 0.000 0.454 157 L N 4.594 125.861 121.223 0.073 0.000 2.346 157 L HA 0.660 5.001 4.340 0.001 0.000 0.276 157 L C -1.048 175.862 176.870 0.066 0.000 1.006 157 L CA -0.776 54.127 54.840 0.105 0.000 0.817 157 L CB 1.898 44.021 42.059 0.107 0.000 1.272 157 L HN 0.486 nan 8.230 nan 0.000 0.421 158 L N 1.837 123.094 121.223 0.056 0.000 2.370 158 L HA 0.754 5.095 4.340 0.001 0.000 0.266 158 L C -0.466 176.325 176.870 -0.133 0.000 1.002 158 L CA -0.315 54.431 54.840 -0.158 0.000 0.818 158 L CB 2.530 44.325 42.059 -0.441 0.000 1.325 158 L HN 0.531 nan 8.230 nan 0.000 0.418 159 T N 0.418 114.787 114.554 -0.309 0.000 3.047 159 T HA 0.396 4.747 4.350 0.001 0.000 0.340 159 T C -1.713 172.701 174.700 -0.477 0.000 1.421 159 T CA -0.399 61.474 62.100 -0.378 0.000 1.090 159 T CB 0.768 69.276 68.868 -0.600 0.000 1.292 159 T HN 0.275 nan 8.240 nan 0.000 0.480 160 Y N 2.686 122.864 120.300 -0.204 0.000 2.535 160 Y HA 0.560 5.111 4.550 0.001 0.000 0.349 160 Y C 1.007 176.823 175.900 -0.140 0.000 0.992 160 Y CA -0.549 57.474 58.100 -0.127 0.000 1.248 160 Y CB 0.744 39.172 38.460 -0.053 0.000 1.124 160 Y HN 0.807 nan 8.280 nan 0.000 0.520 161 A N 2.323 125.110 122.820 -0.055 0.000 2.520 161 A HA -0.045 4.276 4.320 0.001 0.000 0.245 161 A C 1.221 178.895 177.584 0.151 0.000 1.072 161 A CA -0.110 51.945 52.037 0.029 0.000 0.761 161 A CB 0.105 19.142 19.000 0.061 0.000 1.004 161 A HN 0.883 nan 8.150 nan 0.000 0.499 162 D N 2.069 122.602 120.400 0.222 0.000 2.403 162 D HA -0.177 4.463 4.640 0.001 0.000 0.227 162 D C 1.192 177.616 176.300 0.207 0.000 0.995 162 D CA 1.502 55.623 54.000 0.202 0.000 0.928 162 D CB -0.102 40.831 40.800 0.222 0.000 0.887 162 D HN 0.692 nan 8.370 nan 0.000 0.529 163 N N -1.572 117.244 118.700 0.193 0.000 2.631 163 N HA -0.316 4.425 4.740 0.001 0.000 0.218 163 N C 0.639 176.242 175.510 0.155 0.000 0.972 163 N CA 1.449 54.590 53.050 0.152 0.000 1.918 163 N CB -1.643 36.921 38.487 0.128 0.000 0.895 163 N HN 0.404 nan 8.380 nan 0.000 0.540 164 F N 0.724 120.722 119.950 0.080 0.000 2.765 164 F HA 0.421 4.949 4.527 0.001 0.000 0.302 164 F C 1.724 177.566 175.800 0.069 0.000 1.111 164 F CA 0.920 58.956 58.000 0.061 0.000 1.359 164 F CB 0.326 39.352 39.000 0.043 0.000 1.097 164 F HN 0.225 nan 8.300 nan 0.000 0.577 165 A N -0.727 122.271 122.820 0.296 0.000 2.419 165 A HA 0.239 4.560 4.320 0.001 0.000 0.233 165 A C 1.850 179.621 177.584 0.311 0.000 1.217 165 A CA -0.129 52.064 52.037 0.260 0.000 0.944 165 A CB -0.486 18.693 19.000 0.298 0.000 1.025 165 A HN 0.327 nan 8.150 nan 0.000 0.524 166 I N 0.348 121.075 120.570 0.263 0.000 2.163 166 I HA -0.260 3.911 4.170 0.001 0.000 0.243 166 I C 2.681 178.908 176.117 0.183 0.000 1.085 166 I CA 1.602 63.046 61.300 0.241 0.000 1.347 166 I CB -0.502 37.583 38.000 0.142 0.000 1.044 166 I HN 0.405 nan 8.210 nan 0.000 0.408 167 G N -0.099 108.771 108.800 0.116 0.000 2.442 167 G HA2 -0.337 3.624 3.960 0.001 0.000 0.219 167 G HA3 -0.337 3.624 3.960 0.001 0.000 0.219 167 G C 1.599 176.550 174.900 0.086 0.000 1.141 167 G CA 0.882 46.030 45.100 0.080 0.000 0.763 167 G HN 0.424 nan 8.290 nan 0.000 0.554 168 Y N 0.575 120.845 120.300 -0.051 0.000 2.163 168 Y HA 0.043 4.594 4.550 0.001 0.000 0.288 168 Y C 2.365 178.154 175.900 -0.186 0.000 1.136 168 Y CA 1.354 59.355 58.100 -0.165 0.000 1.147 168 Y CB -0.368 37.897 38.460 -0.325 0.000 0.987 168 Y HN 0.169 nan 8.280 nan 0.000 0.509 169 F N 0.644 120.526 119.950 -0.113 0.000 2.234 169 F HA -0.138 4.391 4.527 0.002 0.000 0.299 169 F C 2.395 178.175 175.800 -0.034 0.000 1.087 169 F CA 1.456 59.290 58.000 -0.276 0.000 1.340 169 F CB -0.249 38.544 39.000 -0.345 0.000 1.031 169 F HN -0.056 nan 8.300 nan 0.000 0.500 170 K N 0.410 120.911 120.400 0.167 0.000 2.097 170 K HA -0.206 4.115 4.320 0.001 0.000 0.205 170 K C 2.153 178.801 176.600 0.079 0.000 1.050 170 K CA 1.108 57.482 56.287 0.145 0.000 0.938 170 K CB -0.177 32.386 32.500 0.105 0.000 0.718 170 K HN 0.154 nan 8.250 nan 0.000 0.442 171 K N 0.674 121.070 120.400 -0.007 0.000 2.148 171 K HA -0.135 4.186 4.320 0.001 0.000 0.204 171 K C 1.370 177.930 176.600 -0.067 0.000 1.050 171 K CA 1.128 57.387 56.287 -0.047 0.000 0.942 171 K CB 0.268 32.718 32.500 -0.084 0.000 0.724 171 K HN 0.002 nan 8.250 nan 0.000 0.446 172 Q N -0.498 119.232 119.800 -0.118 0.000 2.365 172 Q HA 0.093 4.434 4.340 0.001 0.000 0.203 172 Q C 0.776 176.885 176.000 0.182 0.000 0.929 172 Q CA 0.805 56.597 55.803 -0.018 0.000 0.948 172 Q CB 0.879 29.538 28.738 -0.132 0.000 1.043 172 Q HN 0.623 nan 8.270 nan 0.000 0.505 173 G N 0.125 109.025 108.800 0.167 0.000 2.157 173 G HA2 -0.253 3.707 3.960 0.001 0.000 0.239 173 G HA3 -0.253 3.707 3.960 0.001 0.000 0.239 173 G C -0.147 174.829 174.900 0.127 0.000 0.982 173 G CA -0.376 44.797 45.100 0.121 0.000 0.650 173 G HN 0.258 nan 8.290 nan 0.000 0.527 174 F N 1.857 121.851 119.950 0.073 0.000 2.382 174 F HA 0.620 5.148 4.527 0.001 0.000 0.331 174 F C 1.232 177.073 175.800 0.069 0.000 1.121 174 F CA 0.652 58.698 58.000 0.077 0.000 1.183 174 F CB 1.497 40.559 39.000 0.105 0.000 1.207 174 F HN 0.233 nan 8.300 nan 0.000 0.555 175 T N -1.472 113.217 114.554 0.226 0.000 2.906 175 T HA 0.408 4.759 4.350 0.001 0.000 0.295 175 T C 0.317 175.121 174.700 0.173 0.000 1.075 175 T CA -1.001 61.198 62.100 0.165 0.000 1.005 175 T CB 2.067 71.007 68.868 0.120 0.000 1.136 175 T HN 0.465 nan 8.240 nan 0.000 0.498 176 K N -0.069 120.409 120.400 0.130 0.000 2.228 176 K HA 0.157 4.478 4.320 0.001 0.000 0.202 176 K C 0.381 177.021 176.600 0.067 0.000 1.051 176 K CA 0.702 57.047 56.287 0.097 0.000 0.960 176 K CB 0.065 32.595 32.500 0.049 0.000 0.743 176 K HN 0.554 nan 8.250 nan 0.000 0.458 177 E N 0.486 120.742 120.200 0.093 0.000 2.283 177 E HA 0.102 4.453 4.350 0.001 0.000 0.278 177 E C -0.957 175.788 176.600 0.242 0.000 1.027 177 E CA -0.178 56.262 56.400 0.066 0.000 0.843 177 E CB 0.640 30.367 29.700 0.045 0.000 1.062 177 E HN 0.093 nan 8.360 nan 0.000 0.401 178 H N 2.020 121.084 119.070 -0.010 0.000 2.472 178 H HA 0.320 4.876 4.556 0.001 0.000 0.335 178 H C 0.542 175.845 175.328 -0.042 0.000 1.136 178 H CA -0.632 55.395 56.048 -0.034 0.000 1.264 178 H CB 1.417 31.165 29.762 -0.024 0.000 1.486 178 H HN 0.274 nan 8.280 nan 0.000 0.517 179 R N 1.115 121.635 120.500 0.034 0.000 2.254 179 R HA 0.146 4.487 4.340 0.001 0.000 0.193 179 R C 0.088 176.310 176.300 -0.130 0.000 0.929 179 R CA 0.111 56.203 56.100 -0.013 0.000 1.038 179 R CB 0.147 30.482 30.300 0.059 0.000 1.009 179 R HN 0.691 nan 8.270 nan 0.000 0.512 180 M N 1.949 121.365 119.600 -0.307 0.000 2.180 180 M HA 0.479 4.960 4.480 0.001 0.000 0.350 180 M C -2.327 173.924 176.300 -0.081 0.000 1.125 180 M CA -2.000 53.076 55.300 -0.374 0.000 1.031 180 M CB 1.645 33.758 32.600 -0.812 0.000 1.623 180 M HN -0.221 nan 8.290 nan 0.000 0.451 181 P HA 0.020 nan 4.420 nan 0.000 0.268 181 P C -0.008 177.212 177.300 -0.134 0.000 1.204 181 P CA -0.154 62.918 63.100 -0.047 0.000 0.768 181 P CB 0.537 32.195 31.700 -0.071 0.000 0.842 182 Q N 3.179 122.865 119.800 -0.191 0.000 2.173 182 Q HA -0.268 4.073 4.340 0.001 0.000 0.208 182 Q C 0.953 176.387 176.000 -0.943 0.000 0.989 182 Q CA 1.706 57.042 55.803 -0.779 0.000 0.872 182 Q CB -0.745 27.677 28.738 -0.526 0.000 0.909 182 Q HN 0.533 nan 8.270 nan 0.000 0.420 183 E N 0.905 120.832 120.200 -0.455 0.000 2.219 183 E HA -0.152 4.199 4.350 0.001 0.000 0.198 183 E C 2.017 178.480 176.600 -0.229 0.000 0.998 183 E CA 0.788 57.002 56.400 -0.310 0.000 0.818 183 E CB -0.072 29.527 29.700 -0.169 0.000 0.741 183 E HN 0.348 nan 8.360 nan 0.000 0.477 184 K N 0.540 120.816 120.400 -0.207 0.000 2.057 184 K HA -0.117 4.204 4.320 0.001 0.000 0.206 184 K C 1.953 178.619 176.600 0.110 0.000 1.050 184 K CA 1.241 57.521 56.287 -0.012 0.000 0.935 184 K CB -0.091 32.413 32.500 0.007 0.000 0.715 184 K HN 0.430 nan 8.250 nan 0.000 0.439 185 W N 0.946 122.161 121.300 -0.142 0.000 3.278 185 W HA 0.282 4.944 4.660 0.004 0.000 0.308 185 W C -0.163 176.374 176.519 0.029 0.000 1.253 185 W CA -0.705 56.498 57.345 -0.236 0.000 1.759 185 W CB -0.255 28.779 29.460 -0.711 0.000 1.093 185 W HN -0.274 nan 8.180 nan 0.000 0.648 186 K N 1.578 121.801 120.400 -0.294 0.000 2.416 186 K HA 0.286 4.607 4.320 0.001 0.000 0.283 186 K C 1.085 177.607 176.600 -0.129 0.000 1.037 186 K CA 1.691 57.793 56.287 -0.308 0.000 0.995 186 K CB 0.334 32.576 32.500 -0.430 0.000 0.938 186 K HN 0.302 nan 8.250 nan 0.000 0.475 187 G N 2.144 110.861 108.800 -0.138 0.000 2.175 187 G HA2 -0.302 3.659 3.960 0.001 0.000 0.244 187 G HA3 -0.302 3.659 3.960 0.001 0.000 0.244 187 G C 0.393 175.029 174.900 -0.439 0.000 0.982 187 G CA 0.369 45.293 45.100 -0.294 0.000 0.641 187 G HN 0.624 nan 8.290 nan 0.000 0.527 188 Y N -0.511 119.809 120.300 0.034 0.000 2.769 188 Y HA 0.530 5.080 4.550 -0.001 0.000 0.266 188 Y C 1.550 177.381 175.900 -0.115 0.000 1.091 188 Y CA -0.219 57.831 58.100 -0.084 0.000 1.272 188 Y CB 0.679 39.017 38.460 -0.203 0.000 1.469 188 Y HN 0.196 nan 8.280 nan 0.000 0.475 189 I N 1.623 122.294 120.570 0.169 0.000 2.377 189 I HA 0.181 4.351 4.170 0.001 0.000 0.293 189 I C -0.267 176.012 176.117 0.270 0.000 0.987 189 I CA -0.844 60.559 61.300 0.172 0.000 1.185 189 I CB 1.442 39.440 38.000 -0.003 0.000 1.341 189 I HN -0.008 nan 8.210 nan 0.000 0.455 190 K N 3.540 124.037 120.400 0.162 0.000 2.414 190 K HA -0.015 4.306 4.320 0.001 0.000 0.272 190 K C -0.462 176.114 176.600 -0.040 0.000 0.993 190 K CA 0.126 56.373 56.287 -0.067 0.000 0.964 190 K CB 0.423 32.695 32.500 -0.380 0.000 0.925 190 K HN 0.426 nan 8.250 nan 0.000 0.487 191 D N 3.176 123.521 120.400 -0.091 0.000 2.467 191 D HA 0.137 4.778 4.640 0.001 0.000 0.220 191 D C -1.283 174.932 176.300 -0.141 0.000 1.103 191 D CA -0.282 53.801 54.000 0.139 0.000 0.886 191 D CB -0.068 40.865 40.800 0.223 0.000 1.025 191 D HN 0.216 nan 8.370 nan 0.000 0.514 192 Y N 1.710 122.048 120.300 0.063 0.000 2.334 192 Y HA 0.224 4.776 4.550 0.003 0.000 0.328 192 Y C 1.336 177.257 175.900 0.037 0.000 1.130 192 Y CA -0.839 57.204 58.100 -0.095 0.000 1.163 192 Y CB 1.494 39.691 38.460 -0.438 0.000 1.207 192 Y HN 0.213 nan 8.280 nan 0.000 0.471 193 D N 1.429 121.936 120.400 0.177 0.000 2.162 193 D HA 0.025 4.666 4.640 0.001 0.000 0.203 193 D C 1.265 177.639 176.300 0.123 0.000 0.967 193 D CA 0.955 55.035 54.000 0.133 0.000 0.840 193 D CB -0.129 40.723 40.800 0.086 0.000 0.972 193 D HN 0.739 nan 8.370 nan 0.000 0.482 194 G N -1.133 107.722 108.800 0.091 0.000 2.621 194 G HA2 0.436 4.397 3.960 0.001 0.000 0.271 194 G HA3 0.436 4.397 3.960 0.001 0.000 0.271 194 G C 0.367 175.314 174.900 0.077 0.000 1.236 194 G CA 0.018 45.149 45.100 0.052 0.000 0.958 194 G HN 0.410 nan 8.290 nan 0.000 0.512 195 G N -1.622 107.221 108.800 0.072 0.000 2.967 195 G HA2 0.125 4.086 3.960 0.001 0.000 0.684 195 G HA3 0.125 4.086 3.960 0.001 0.000 0.684 195 G C -0.062 174.986 174.900 0.246 0.000 1.596 195 G CA -0.004 45.182 45.100 0.143 0.000 1.102 195 G HN 1.258 nan 8.290 nan 0.000 0.596 196 T N 1.883 116.555 114.554 0.197 0.000 2.733 196 T HA 0.463 4.814 4.350 0.001 0.000 0.294 196 T C 0.394 175.107 174.700 0.021 0.000 0.956 196 T CA -0.483 61.690 62.100 0.122 0.000 0.987 196 T CB 1.670 70.582 68.868 0.075 0.000 0.920 196 T HN 0.899 nan 8.240 nan 0.000 0.470 197 L N 4.914 126.084 121.223 -0.088 0.000 2.315 197 L HA 0.500 4.841 4.340 0.001 0.000 0.283 197 L C -0.477 176.327 176.870 -0.109 0.000 1.089 197 L CA 0.155 54.739 54.840 -0.427 0.000 0.833 197 L CB -0.060 41.665 42.059 -0.557 0.000 1.170 197 L HN 0.659 nan 8.230 nan 0.000 0.442 198 M N 4.712 124.205 119.600 -0.180 0.000 2.456 198 M HA 0.472 4.953 4.480 0.001 0.000 0.324 198 M C -0.485 175.816 176.300 0.002 0.000 1.124 198 M CA -0.415 54.891 55.300 0.011 0.000 0.959 198 M CB 2.083 34.694 32.600 0.018 0.000 1.692 198 M HN 0.564 nan 8.290 nan 0.000 0.444 199 E N 1.356 121.558 120.200 0.002 0.000 2.256 199 E HA 0.570 4.921 4.350 0.001 0.000 0.267 199 E C -1.998 174.481 176.600 -0.203 0.000 0.892 199 E CA -0.687 55.621 56.400 -0.153 0.000 0.775 199 E CB 2.544 31.987 29.700 -0.428 0.000 1.207 199 E HN 0.839 nan 8.360 nan 0.000 0.420 200 C N 4.729 123.764 119.300 -0.442 0.000 2.481 200 C HA 0.451 4.912 4.460 0.001 0.000 0.324 200 C C -1.286 173.557 174.990 -0.244 0.000 1.170 200 C CA -0.604 58.044 59.018 -0.617 0.000 1.361 200 C CB 0.128 26.886 27.740 -1.637 0.000 1.977 200 C HN 0.816 nan 8.230 nan 0.000 0.459 201 Y N 6.686 126.832 120.300 -0.257 0.000 2.304 201 Y HA 0.673 5.223 4.550 0.001 0.000 0.328 201 Y C -0.191 175.512 175.900 -0.328 0.000 1.123 201 Y CA -0.818 57.044 58.100 -0.397 0.000 1.218 201 Y CB 0.584 38.864 38.460 -0.300 0.000 1.207 201 Y HN 0.554 nan 8.280 nan 0.000 0.495 202 I N 6.948 126.870 120.570 -1.080 0.000 2.371 202 I HA 0.100 4.271 4.170 0.001 0.000 0.282 202 I C -0.265 175.214 176.117 -1.064 0.000 1.031 202 I CA -0.503 60.314 61.300 -0.804 0.000 1.180 202 I CB 0.054 37.685 38.000 -0.616 0.000 1.336 202 I HN 0.744 nan 8.210 nan 0.000 0.467 203 H N 8.921 127.535 119.070 -0.760 0.000 2.848 203 H HA 0.151 4.709 4.556 0.002 0.000 0.341 203 H C -1.234 173.888 175.328 -0.344 0.000 1.060 203 H CA -0.610 55.095 56.048 -0.572 0.000 1.444 203 H CB 1.331 30.924 29.762 -0.282 0.000 1.446 203 H HN 0.338 nan 8.280 nan 0.000 0.583 204 P HA -0.182 nan 4.420 nan 0.000 0.219 204 P C -0.518 176.866 177.300 0.139 0.000 1.146 204 P CA 1.458 64.493 63.100 -0.109 0.000 0.808 204 P CB -0.003 31.640 31.700 -0.094 0.000 0.779 205 Y N -3.042 117.423 120.300 0.276 0.000 2.658 205 Y HA 0.607 5.158 4.550 0.001 0.000 0.273 205 Y C -0.414 175.457 175.900 -0.048 0.000 0.992 205 Y CA -1.304 56.858 58.100 0.102 0.000 1.105 205 Y CB -0.256 38.249 38.460 0.076 0.000 1.188 205 Y HN -0.392 nan 8.280 nan 0.000 0.616 206 V N 1.431 121.252 119.914 -0.156 0.000 2.532 206 V HA 0.223 4.343 4.120 0.001 0.000 0.295 206 V C -0.492 175.276 176.094 -0.543 0.000 1.041 206 V CA -0.547 61.480 62.300 -0.454 0.000 0.926 206 V CB 1.848 33.252 31.823 -0.698 0.000 0.992 206 V HN 0.368 nan 8.190 nan 0.000 0.457 207 D N 3.511 123.655 120.400 -0.427 0.000 2.339 207 D HA 0.242 4.883 4.640 0.001 0.000 0.241 207 D C -0.616 175.460 176.300 -0.373 0.000 1.183 207 D CA 0.321 54.144 54.000 -0.295 0.000 0.859 207 D CB 0.151 40.860 40.800 -0.151 0.000 1.067 207 D HN 0.394 nan 8.370 nan 0.000 0.484 208 Y N 0.000 120.269 120.300 -0.052 0.000 2.660 208 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 208 Y CA 0.000 58.065 58.100 -0.059 0.000 1.940 208 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 208 Y HN 0.000 nan 8.280 nan 0.000 0.758