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 1ep6_1_B DATA FIRST_RESID 119 DATA SEQUENCE VMKLESDKTF PIMLEGKING YACVVGGKLF RPMHVEGKID NDVLAALKTK DATA SEQUENCE KASKYDLEYA DVPQNMRADT FKYTHEKPQG YYSWHHGAVQ YENGRFTVPK DATA SEQUENCE GVGAKGDSGR PILDNQGRVV AIVLGGVNEG SRTALSVVMW NEKGVTVKYT DATA SEQUENCE PENCEQW 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 119 V HA 0.000 nan 4.120 nan 0.000 0.244 119 V C 0.000 176.094 176.094 -0.001 0.000 1.182 119 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 119 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 120 M N 4.243 123.843 119.600 -0.001 0.000 2.061 120 M HA 0.583 5.062 4.480 -0.002 0.000 0.346 120 M C 0.199 176.498 176.300 -0.002 0.000 1.112 120 M CA -0.416 54.883 55.300 -0.001 0.000 1.021 120 M CB 1.135 33.734 32.600 -0.001 0.000 1.530 120 M HN 0.751 nan 8.290 nan 0.000 0.437 121 K N 6.890 127.289 120.400 -0.002 0.000 2.300 121 K HA 0.556 4.875 4.320 -0.002 0.000 0.264 121 K C -1.159 175.439 176.600 -0.004 0.000 1.083 121 K CA -0.476 55.809 56.287 -0.003 0.000 0.958 121 K CB -0.389 32.110 32.500 -0.002 0.000 1.318 121 K HN 0.847 nan 8.250 nan 0.000 0.448 122 L N 0.394 121.613 121.223 -0.006 0.000 2.277 122 L HA 0.678 5.017 4.340 -0.002 0.000 0.284 122 L C 0.593 177.453 176.870 -0.016 0.000 1.028 122 L CA -1.162 53.673 54.840 -0.008 0.000 0.835 122 L CB 0.925 42.980 42.059 -0.007 0.000 1.215 122 L HN 0.625 nan 8.230 nan 0.000 0.425 123 E N 2.512 122.701 120.200 -0.019 0.000 2.366 123 E HA 0.385 4.734 4.350 -0.002 0.000 0.266 123 E C 0.397 176.967 176.600 -0.050 0.000 1.015 123 E CA 0.052 56.430 56.400 -0.037 0.000 0.906 123 E CB 0.497 30.179 29.700 -0.029 0.000 0.979 123 E HN 0.792 nan 8.360 nan 0.000 0.443 124 S N 2.099 117.757 115.700 -0.068 0.000 2.672 124 S HA 0.463 4.932 4.470 -0.002 0.000 0.276 124 S C -0.288 174.232 174.600 -0.133 0.000 1.207 124 S CA -0.874 57.284 58.200 -0.069 0.000 1.002 124 S CB 0.987 64.167 63.200 -0.033 0.000 0.998 124 S HN 0.556 nan 8.310 nan 0.000 0.542 125 D N 0.888 121.202 120.400 -0.143 0.000 2.525 125 D HA 0.167 4.806 4.640 -0.002 0.000 0.235 125 D C 0.342 176.395 176.300 -0.411 0.000 1.137 125 D CA 0.475 54.313 54.000 -0.270 0.000 0.868 125 D CB 0.412 41.025 40.800 -0.312 0.000 1.180 125 D HN 0.608 nan 8.370 nan 0.000 0.465 126 K N -0.056 120.052 120.400 -0.488 0.000 2.447 126 K HA 0.113 4.432 4.320 -0.002 0.000 0.205 126 K C -0.036 176.385 176.600 -0.299 0.000 1.059 126 K CA -0.121 55.900 56.287 -0.443 0.000 1.065 126 K CB 0.827 32.790 32.500 -0.896 0.000 0.885 126 K HN 0.512 nan 8.250 nan 0.000 0.545 127 T N -1.647 112.557 114.554 -0.583 0.000 2.893 127 T HA 0.689 5.038 4.350 -0.002 0.000 0.291 127 T C -0.678 173.623 174.700 -0.665 0.000 1.028 127 T CA -0.737 61.204 62.100 -0.265 0.000 0.995 127 T CB 1.112 69.954 68.868 -0.045 0.000 1.051 127 T HN -0.108 nan 8.240 nan 0.000 0.470 128 F N 1.684 121.773 119.950 0.231 0.000 2.574 128 F HA 0.554 5.080 4.527 -0.002 0.000 0.313 128 F C -2.530 173.363 175.800 0.156 0.000 1.130 128 F CA -2.620 55.485 58.000 0.174 0.000 0.936 128 F CB 2.019 41.072 39.000 0.089 0.000 1.219 128 F HN 0.386 nan 8.300 nan 0.000 0.445 129 P HA 0.214 nan 4.420 nan 0.000 0.271 129 P C -0.500 176.712 177.300 -0.146 0.000 1.216 129 P CA 0.155 63.080 63.100 -0.292 0.000 0.776 129 P CB 1.376 32.922 31.700 -0.256 0.000 0.881 130 I N 4.039 124.470 120.570 -0.232 0.000 2.312 130 I HA 0.209 4.378 4.170 -0.002 0.000 0.290 130 I C 0.739 176.787 176.117 -0.115 0.000 1.008 130 I CA -0.605 60.632 61.300 -0.105 0.000 1.226 130 I CB 0.765 38.725 38.000 -0.066 0.000 1.371 130 I HN 0.100 nan 8.210 nan 0.000 0.468 131 M N 7.420 126.978 119.600 -0.070 0.000 2.233 131 M HA 0.461 4.940 4.480 -0.002 0.000 0.355 131 M C -0.683 175.595 176.300 -0.036 0.000 1.191 131 M CA -0.600 54.666 55.300 -0.056 0.000 1.101 131 M CB 1.440 34.017 32.600 -0.039 0.000 1.592 131 M HN 0.331 nan 8.290 nan 0.000 0.461 132 L N 2.579 123.785 121.223 -0.030 0.000 2.562 132 L HA 0.371 4.711 4.340 -0.002 0.000 0.266 132 L C 0.254 177.118 176.870 -0.010 0.000 0.949 132 L CA 0.814 55.645 54.840 -0.015 0.000 0.879 132 L CB 1.163 43.217 42.059 -0.008 0.000 1.278 132 L HN 0.981 nan 8.230 nan 0.000 0.404 133 E N 2.585 122.781 120.200 -0.006 0.000 2.476 133 E HA -0.140 4.209 4.350 -0.002 0.000 0.251 133 E C 1.286 177.882 176.600 -0.006 0.000 1.130 133 E CA 1.502 57.899 56.400 -0.004 0.000 0.736 133 E CB -2.412 27.288 29.700 0.001 0.000 1.298 133 E HN 2.435 nan 8.360 nan 0.000 0.400 134 G N -1.587 107.207 108.800 -0.010 0.000 2.179 134 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.257 134 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.257 134 G C 0.211 175.102 174.900 -0.015 0.000 1.010 134 G CA 1.108 46.201 45.100 -0.012 0.000 0.736 134 G HN 1.245 nan 8.290 nan 0.000 0.513 135 K N -0.857 119.530 120.400 -0.021 0.000 2.426 135 K HA 0.608 4.927 4.320 -0.002 0.000 0.251 135 K C 0.071 176.642 176.600 -0.049 0.000 0.941 135 K CA -1.191 55.081 56.287 -0.026 0.000 0.808 135 K CB 2.063 34.555 32.500 -0.014 0.000 1.265 135 K HN 0.078 nan 8.250 nan 0.000 0.432 136 I N 2.679 123.208 120.570 -0.069 0.000 2.389 136 I HA -0.036 4.133 4.170 -0.002 0.000 0.295 136 I C 0.736 176.786 176.117 -0.112 0.000 1.117 136 I CA 0.135 61.351 61.300 -0.140 0.000 1.317 136 I CB 0.059 37.954 38.000 -0.175 0.000 1.431 136 I HN 0.607 nan 8.210 nan 0.000 0.521 137 N N 4.402 123.040 118.700 -0.104 0.000 2.336 137 N HA 0.198 4.937 4.740 -0.002 0.000 0.189 137 N C 0.190 175.690 175.510 -0.017 0.000 1.113 137 N CA 0.408 53.439 53.050 -0.033 0.000 0.858 137 N CB 0.597 39.078 38.487 -0.010 0.000 0.970 137 N HN 0.795 nan 8.380 nan 0.000 0.471 138 G N -1.660 107.059 108.800 -0.136 0.000 2.345 138 G HA2 0.215 4.174 3.960 -0.002 0.000 0.285 138 G HA3 0.215 4.174 3.960 -0.002 0.000 0.285 138 G C -2.118 172.620 174.900 -0.271 0.000 1.297 138 G CA -0.842 44.241 45.100 -0.029 0.000 0.875 138 G HN 0.011 nan 8.290 nan 0.000 0.506 139 Y N -0.651 119.707 120.300 0.097 0.000 2.609 139 Y HA 0.812 5.361 4.550 -0.002 0.000 0.342 139 Y C 0.545 176.538 175.900 0.155 0.000 1.058 139 Y CA -0.120 58.049 58.100 0.114 0.000 1.055 139 Y CB 2.256 40.771 38.460 0.092 0.000 1.292 139 Y HN 1.091 nan 8.280 nan 0.000 0.476 140 A N 0.496 123.547 122.820 0.385 0.000 2.430 140 A HA 0.945 5.264 4.320 -0.002 0.000 0.300 140 A C -0.930 176.932 177.584 0.463 0.000 1.124 140 A CA -0.425 51.828 52.037 0.360 0.000 0.766 140 A CB 0.922 20.088 19.000 0.277 0.000 1.328 140 A HN 1.218 nan 8.150 nan 0.000 0.424 141 C N -0.985 118.595 119.300 0.466 0.000 3.311 141 C HA 0.840 5.299 4.460 -0.002 0.000 0.325 141 C C -0.749 174.547 174.990 0.510 0.000 1.352 141 C CA -0.305 59.020 59.018 0.512 0.000 1.308 141 C CB 0.788 28.797 27.740 0.447 0.000 1.619 141 C HN 1.648 nan 8.230 nan 0.000 0.469 142 V N 0.271 120.477 119.914 0.485 0.000 2.357 142 V HA 0.861 4.980 4.120 -0.002 0.000 0.284 142 V C -0.541 175.795 176.094 0.403 0.000 1.018 142 V CA -0.277 62.244 62.300 0.369 0.000 0.841 142 V CB 0.678 32.656 31.823 0.259 0.000 0.991 142 V HN 0.927 nan 8.190 nan 0.000 0.437 143 V N 3.808 123.992 119.914 0.450 0.000 2.577 143 V HA 0.829 4.948 4.120 -0.002 0.000 0.303 143 V C 0.971 177.254 176.094 0.315 0.000 1.042 143 V CA 0.077 62.615 62.300 0.397 0.000 0.872 143 V CB 1.123 33.112 31.823 0.276 0.000 0.998 143 V HN 1.584 nan 8.190 nan 0.000 0.423 144 G N 3.295 112.256 108.800 0.267 0.000 2.350 144 G HA2 0.111 4.070 3.960 -0.002 0.000 0.298 144 G HA3 0.111 4.070 3.960 -0.002 0.000 0.298 144 G C 1.233 176.214 174.900 0.136 0.000 1.037 144 G CA 0.740 45.977 45.100 0.228 0.000 1.074 144 G HN 2.425 nan 8.290 nan 0.000 0.511 145 G N -1.345 107.519 108.800 0.106 0.000 2.196 145 G HA2 -0.337 3.623 3.960 -0.002 0.000 0.268 145 G HA3 -0.337 3.623 3.960 -0.002 0.000 0.268 145 G C 0.511 175.421 174.900 0.016 0.000 0.975 145 G CA 1.545 46.677 45.100 0.054 0.000 0.648 145 G HN 1.033 nan 8.290 nan 0.000 0.538 146 K N -0.458 119.945 120.400 0.006 0.000 2.166 146 K HA 0.719 5.038 4.320 -0.002 0.000 0.245 146 K C -0.585 175.874 176.600 -0.234 0.000 0.967 146 K CA -1.099 55.075 56.287 -0.187 0.000 0.863 146 K CB 1.986 34.233 32.500 -0.422 0.000 1.107 146 K HN 0.205 nan 8.250 nan 0.000 0.436 147 L N 2.204 123.217 121.223 -0.350 0.000 2.307 147 L HA 0.581 4.920 4.340 -0.002 0.000 0.284 147 L C -1.630 175.031 176.870 -0.348 0.000 1.023 147 L CA -0.135 54.590 54.840 -0.190 0.000 0.810 147 L CB 0.336 42.343 42.059 -0.088 0.000 1.231 147 L HN 0.457 nan 8.230 nan 0.000 0.423 148 F N 3.858 123.917 119.950 0.183 0.000 2.577 148 F HA 0.822 5.348 4.527 -0.002 0.000 0.318 148 F C -0.018 175.882 175.800 0.168 0.000 1.065 148 F CA -0.623 57.493 58.000 0.193 0.000 0.929 148 F CB 1.902 41.022 39.000 0.200 0.000 1.237 148 F HN 0.592 nan 8.300 nan 0.000 0.468 149 R N 0.689 121.392 120.500 0.337 0.000 2.566 149 R HA 0.567 4.906 4.340 -0.002 0.000 0.271 149 R C -3.496 172.899 176.300 0.158 0.000 1.071 149 R CA -2.156 54.070 56.100 0.210 0.000 0.915 149 R CB 1.642 32.018 30.300 0.127 0.000 1.228 149 R HN 0.197 nan 8.270 nan 0.000 0.449 150 P HA 0.007 nan 4.420 nan 0.000 0.265 150 P C 0.326 177.585 177.300 -0.068 0.000 1.193 150 P CA -0.047 63.046 63.100 -0.013 0.000 0.765 150 P CB 0.620 32.214 31.700 -0.177 0.000 0.823 151 M N 3.297 122.908 119.600 0.018 0.000 2.175 151 M HA -0.169 4.310 4.480 -0.002 0.000 0.264 151 M C 1.918 178.229 176.300 0.018 0.000 1.063 151 M CA 1.565 56.888 55.300 0.038 0.000 1.119 151 M CB -0.422 32.232 32.600 0.091 0.000 1.377 151 M HN 0.527 nan 8.290 nan 0.000 0.415 152 H N -1.509 117.602 119.070 0.070 0.000 2.545 152 H HA 0.081 4.637 4.556 -0.000 0.000 0.282 152 H C -0.008 175.360 175.328 0.067 0.000 1.020 152 H CA 0.378 56.461 56.048 0.059 0.000 1.243 152 H CB -0.844 28.951 29.762 0.054 0.000 1.377 152 H HN 0.190 nan 8.280 nan 0.000 0.581 153 V N 2.737 122.467 119.914 -0.307 0.000 2.406 153 V HA 0.112 4.231 4.120 -0.002 0.000 0.272 153 V C 0.114 176.186 176.094 -0.036 0.000 1.043 153 V CA -0.434 61.782 62.300 -0.141 0.000 0.915 153 V CB 1.520 33.230 31.823 -0.188 0.000 0.988 153 V HN 0.343 nan 8.190 nan 0.000 0.466 154 E N 2.674 122.878 120.200 0.008 0.000 2.250 154 E HA 0.808 5.157 4.350 -0.002 0.000 0.269 154 E C 0.348 176.947 176.600 -0.001 0.000 1.018 154 E CA -0.139 56.266 56.400 0.008 0.000 0.873 154 E CB 1.954 31.666 29.700 0.020 0.000 1.134 154 E HN 0.986 nan 8.360 nan 0.000 0.403 155 G N -0.844 107.952 108.800 -0.006 0.000 2.361 155 G HA2 0.350 4.309 3.960 -0.002 0.000 0.331 155 G HA3 0.350 4.309 3.960 -0.002 0.000 0.331 155 G C -1.529 173.361 174.900 -0.016 0.000 1.324 155 G CA -0.448 44.644 45.100 -0.014 0.000 0.984 155 G HN 0.528 nan 8.290 nan 0.000 0.586 156 K N -0.135 120.252 120.400 -0.021 0.000 2.323 156 K HA 0.822 5.141 4.320 -0.002 0.000 0.259 156 K C 0.340 176.926 176.600 -0.023 0.000 0.947 156 K CA -0.643 55.631 56.287 -0.021 0.000 0.819 156 K CB 1.158 33.645 32.500 -0.021 0.000 1.109 156 K HN 0.939 nan 8.250 nan 0.000 0.429 157 I N 1.982 122.538 120.570 -0.023 0.000 2.668 157 I HA -0.051 4.118 4.170 -0.002 0.000 0.285 157 I C 0.643 176.750 176.117 -0.017 0.000 1.168 157 I CA 0.021 61.311 61.300 -0.016 0.000 1.424 157 I CB 1.018 38.992 38.000 -0.043 0.000 1.377 157 I HN 0.800 nan 8.210 nan 0.000 0.560 158 D N 6.227 126.636 120.400 0.016 0.000 2.924 158 D HA -0.058 4.581 4.640 -0.002 0.000 0.239 158 D C -0.215 176.104 176.300 0.032 0.000 1.198 158 D CA 0.534 54.550 54.000 0.026 0.000 0.958 158 D CB -0.235 40.592 40.800 0.044 0.000 1.169 158 D HN 0.400 nan 8.370 nan 0.000 0.438 159 N N 1.059 119.740 118.700 -0.031 0.000 2.747 159 N HA -0.002 4.737 4.740 -0.002 0.000 0.262 159 N C 0.092 175.545 175.510 -0.096 0.000 1.261 159 N CA -0.386 52.617 53.050 -0.078 0.000 0.809 159 N CB 1.092 39.442 38.487 -0.228 0.000 1.450 159 N HN -0.120 nan 8.380 nan 0.000 0.560 160 D N 1.709 122.074 120.400 -0.059 0.000 2.230 160 D HA -0.199 4.440 4.640 -0.002 0.000 0.189 160 D C 1.833 178.090 176.300 -0.071 0.000 1.006 160 D CA 1.663 55.631 54.000 -0.054 0.000 0.853 160 D CB -0.076 40.703 40.800 -0.036 0.000 0.959 160 D HN 0.361 nan 8.370 nan 0.000 0.449 161 V N 1.225 121.091 119.914 -0.080 0.000 2.250 161 V HA -0.264 3.855 4.120 -0.002 0.000 0.250 161 V C 2.773 178.801 176.094 -0.111 0.000 1.060 161 V CA 1.580 63.828 62.300 -0.086 0.000 1.030 161 V CB -0.669 31.102 31.823 -0.087 0.000 0.643 161 V HN 0.192 nan 8.190 nan 0.000 0.445 162 L N -0.053 121.070 121.223 -0.167 0.000 2.093 162 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 162 L C 2.691 179.483 176.870 -0.131 0.000 1.085 162 L CA 1.337 56.064 54.840 -0.188 0.000 0.755 162 L CB -0.766 41.092 42.059 -0.335 0.000 0.904 162 L HN 0.362 nan 8.230 nan 0.000 0.435 163 A N -0.012 122.740 122.820 -0.113 0.000 2.019 163 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 163 A C 2.417 179.964 177.584 -0.061 0.000 1.164 163 A CA 1.661 53.652 52.037 -0.076 0.000 0.644 163 A CB -0.484 18.479 19.000 -0.061 0.000 0.805 163 A HN 0.413 nan 8.150 nan 0.000 0.449 164 A N -0.570 122.212 122.820 -0.063 0.000 2.021 164 A HA 0.364 4.683 4.320 -0.002 0.000 0.216 164 A C 0.988 178.540 177.584 -0.053 0.000 1.163 164 A CA -0.155 51.852 52.037 -0.051 0.000 0.676 164 A CB -0.373 18.599 19.000 -0.047 0.000 0.818 164 A HN 0.433 nan 8.150 nan 0.000 0.453 165 L N 0.776 121.961 121.223 -0.063 0.000 2.514 165 L HA 0.217 4.556 4.340 -0.002 0.000 0.280 165 L C 0.949 177.782 176.870 -0.062 0.000 1.223 165 L CA 0.110 54.912 54.840 -0.063 0.000 0.864 165 L CB -0.048 41.967 42.059 -0.074 0.000 1.118 165 L HN 0.369 nan 8.230 nan 0.000 0.494 166 K N 1.773 122.137 120.400 -0.061 0.000 2.174 166 K HA 0.541 4.860 4.320 -0.002 0.000 0.275 166 K C 0.082 176.626 176.600 -0.093 0.000 1.015 166 K CA -0.309 55.938 56.287 -0.067 0.000 0.933 166 K CB 0.947 33.413 32.500 -0.058 0.000 1.025 166 K HN 0.722 nan 8.250 nan 0.000 0.463 167 T N -1.841 112.647 114.554 -0.110 0.000 2.856 167 T HA 0.728 5.077 4.350 -0.002 0.000 0.283 167 T C 0.148 174.706 174.700 -0.238 0.000 1.008 167 T CA -0.257 61.739 62.100 -0.172 0.000 0.997 167 T CB 1.272 70.060 68.868 -0.133 0.000 0.992 167 T HN 0.899 nan 8.240 nan 0.000 0.454 168 K N 2.036 122.169 120.400 -0.445 0.000 2.118 168 K HA 0.606 4.925 4.320 -0.002 0.000 0.267 168 K C -0.180 176.121 176.600 -0.498 0.000 0.991 168 K CA -0.801 55.190 56.287 -0.493 0.000 0.916 168 K CB 0.272 32.355 32.500 -0.695 0.000 1.041 168 K HN 0.842 nan 8.250 nan 0.000 0.455 169 K N 0.096 120.355 120.400 -0.234 0.000 2.207 169 K HA 0.675 4.994 4.320 -0.002 0.000 0.255 169 K C -0.758 175.862 176.600 0.034 0.000 0.941 169 K CA -0.814 55.425 56.287 -0.081 0.000 0.825 169 K CB 2.228 34.706 32.500 -0.037 0.000 1.119 169 K HN 0.667 nan 8.250 nan 0.000 0.430 170 A N 1.724 124.634 122.820 0.149 0.000 3.030 170 A HA 0.173 4.492 4.320 -0.002 0.000 0.335 170 A C 1.002 178.643 177.584 0.094 0.000 1.089 170 A CA -0.602 51.547 52.037 0.188 0.000 0.807 170 A CB 0.034 19.294 19.000 0.433 0.000 1.099 170 A HN 0.808 nan 8.150 nan 0.000 0.474 171 S N 1.567 117.282 115.700 0.026 0.000 2.380 171 S HA -0.308 4.161 4.470 -0.002 0.000 0.229 171 S C 1.828 176.396 174.600 -0.054 0.000 1.043 171 S CA 1.876 60.077 58.200 0.002 0.000 1.038 171 S CB -0.431 62.761 63.200 -0.014 0.000 0.872 171 S HN 0.689 nan 8.310 nan 0.000 0.456 172 K N -0.004 120.289 120.400 -0.178 0.000 2.113 172 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 172 K C 0.897 177.303 176.600 -0.324 0.000 1.047 172 K CA 1.753 57.832 56.287 -0.346 0.000 0.928 172 K CB -0.233 31.888 32.500 -0.631 0.000 0.716 172 K HN 0.622 nan 8.250 nan 0.000 0.446 173 Y N 0.005 120.330 120.300 0.041 0.000 2.507 173 Y HA 0.122 4.671 4.550 -0.002 0.000 0.254 173 Y C 0.012 175.940 175.900 0.047 0.000 1.171 173 Y CA -0.505 57.608 58.100 0.022 0.000 1.238 173 Y CB 0.070 38.545 38.460 0.024 0.000 1.148 173 Y HN 0.149 nan 8.280 nan 0.000 0.525 174 D N 0.760 121.262 120.400 0.169 0.000 2.737 174 D HA -0.221 4.418 4.640 -0.002 0.000 0.233 174 D C -0.972 175.444 176.300 0.194 0.000 1.155 174 D CA 0.731 54.832 54.000 0.167 0.000 0.667 174 D CB -1.081 39.828 40.800 0.183 0.000 1.060 174 D HN 0.344 nan 8.370 nan 0.000 0.427 175 L N 0.168 121.538 121.223 0.246 0.000 2.401 175 L HA 0.525 4.864 4.340 -0.002 0.000 0.266 175 L C 0.393 177.457 176.870 0.323 0.000 0.991 175 L CA -0.906 54.118 54.840 0.306 0.000 0.818 175 L CB 2.077 44.373 42.059 0.394 0.000 1.321 175 L HN -0.061 nan 8.230 nan 0.000 0.413 176 E N 1.977 122.343 120.200 0.276 0.000 2.212 176 E HA 0.569 4.918 4.350 -0.002 0.000 0.268 176 E C -1.814 174.907 176.600 0.201 0.000 0.902 176 E CA -0.670 55.812 56.400 0.137 0.000 0.779 176 E CB 2.667 32.392 29.700 0.041 0.000 1.172 176 E HN 0.426 nan 8.360 nan 0.000 0.409 177 Y N -0.726 119.579 120.300 0.008 0.000 2.597 177 Y HA 0.820 5.368 4.550 -0.002 0.000 0.340 177 Y C -1.446 174.350 175.900 -0.174 0.000 1.097 177 Y CA -1.181 56.805 58.100 -0.190 0.000 1.037 177 Y CB 1.155 39.408 38.460 -0.345 0.000 1.305 177 Y HN 0.540 nan 8.280 nan 0.000 0.463 178 A N 1.207 123.986 122.820 -0.069 0.000 2.587 178 A HA 0.609 4.928 4.320 -0.002 0.000 0.293 178 A C -1.843 175.712 177.584 -0.048 0.000 1.087 178 A CA -0.933 51.068 52.037 -0.060 0.000 0.692 178 A CB 1.355 20.299 19.000 -0.092 0.000 1.291 178 A HN 0.720 nan 8.150 nan 0.000 0.407 179 D N 0.947 121.336 120.400 -0.018 0.000 2.308 179 D HA 0.345 4.984 4.640 -0.002 0.000 0.251 179 D C 0.122 176.399 176.300 -0.037 0.000 1.127 179 D CA 0.231 54.218 54.000 -0.021 0.000 0.876 179 D CB 1.770 42.571 40.800 0.003 0.000 1.176 179 D HN 0.257 nan 8.370 nan 0.000 0.446 180 V N 4.356 124.248 119.914 -0.037 0.000 2.924 180 V HA 0.181 4.300 4.120 -0.002 0.000 0.305 180 V C -1.810 174.269 176.094 -0.025 0.000 1.073 180 V CA -1.359 60.919 62.300 -0.036 0.000 1.098 180 V CB 1.139 32.950 31.823 -0.020 0.000 1.000 180 V HN 0.539 nan 8.190 nan 0.000 0.484 181 P HA 0.003 nan 4.420 nan 0.000 0.268 181 P C 0.094 177.386 177.300 -0.013 0.000 1.208 181 P CA 0.045 63.131 63.100 -0.023 0.000 0.777 181 P CB 0.613 32.295 31.700 -0.029 0.000 0.875 182 Q N 2.858 122.652 119.800 -0.009 0.000 2.096 182 Q HA -0.237 4.102 4.340 -0.002 0.000 0.208 182 Q C 1.731 177.729 176.000 -0.003 0.000 0.993 182 Q CA 2.468 58.268 55.803 -0.004 0.000 0.862 182 Q CB -0.910 27.825 28.738 -0.004 0.000 0.915 182 Q HN 0.580 nan 8.270 nan 0.000 0.416 183 N N -1.041 117.656 118.700 -0.006 0.000 2.573 183 N HA -0.146 4.594 4.740 -0.002 0.000 0.187 183 N C 1.199 176.708 175.510 -0.002 0.000 1.107 183 N CA 1.181 54.229 53.050 -0.004 0.000 0.918 183 N CB -0.147 38.337 38.487 -0.006 0.000 0.966 183 N HN 0.420 nan 8.380 nan 0.000 0.448 184 M N -0.827 118.772 119.600 -0.002 0.000 2.421 184 M HA 0.158 4.637 4.480 -0.002 0.000 0.258 184 M C 2.564 178.870 176.300 0.009 0.000 1.122 184 M CA 0.280 55.582 55.300 0.004 0.000 1.078 184 M CB 0.255 32.855 32.600 -0.000 0.000 1.380 184 M HN 0.235 nan 8.290 nan 0.000 0.499 185 R N 1.199 121.703 120.500 0.008 0.000 2.174 185 R HA -0.089 4.250 4.340 -0.002 0.000 0.253 185 R C 1.840 178.150 176.300 0.016 0.000 1.165 185 R CA 2.175 58.283 56.100 0.014 0.000 0.984 185 R CB -1.798 28.508 30.300 0.010 0.000 0.873 185 R HN 0.553 nan 8.270 nan 0.000 0.456 186 A N -0.322 122.503 122.820 0.009 0.000 2.308 186 A HA 0.261 4.580 4.320 -0.002 0.000 0.217 186 A C 0.997 178.580 177.584 -0.001 0.000 1.216 186 A CA 0.702 52.742 52.037 0.006 0.000 0.864 186 A CB 0.153 19.155 19.000 0.003 0.000 0.902 186 A HN 0.509 nan 8.150 nan 0.000 0.499 187 D N 0.740 121.139 120.400 -0.002 0.000 3.008 187 D HA 0.216 4.856 4.640 -0.002 0.000 0.312 187 D C 0.294 176.569 176.300 -0.042 0.000 1.361 187 D CA 0.407 54.394 54.000 -0.023 0.000 0.858 187 D CB 0.123 40.917 40.800 -0.011 0.000 1.098 187 D HN 0.330 nan 8.370 nan 0.000 0.482 188 T N -3.260 111.278 114.554 -0.027 0.000 2.926 188 T HA 0.508 4.857 4.350 -0.002 0.000 0.289 188 T C 0.056 174.749 174.700 -0.011 0.000 1.054 188 T CA -0.832 61.256 62.100 -0.020 0.000 1.015 188 T CB 0.772 69.690 68.868 0.085 0.000 1.167 188 T HN -0.151 nan 8.240 nan 0.000 0.526 189 F N 1.507 121.518 119.950 0.101 0.000 2.518 189 F HA 0.516 5.043 4.527 -0.001 0.000 0.359 189 F C 1.277 177.127 175.800 0.083 0.000 1.118 189 F CA -0.157 57.893 58.000 0.083 0.000 1.287 189 F CB 0.158 39.215 39.000 0.094 0.000 1.132 189 F HN 0.971 nan 8.300 nan 0.000 0.587 190 K N 3.858 124.435 120.400 0.295 0.000 2.098 190 K HA 0.596 4.915 4.320 -0.002 0.000 0.261 190 K C -1.241 175.418 176.600 0.098 0.000 0.987 190 K CA -0.444 55.911 56.287 0.114 0.000 0.916 190 K CB 0.643 33.158 32.500 0.025 0.000 1.039 190 K HN 0.720 nan 8.250 nan 0.000 0.455 191 Y N -2.001 118.239 120.300 -0.100 0.000 2.570 191 Y HA 0.837 5.386 4.550 -0.001 0.000 0.345 191 Y C 0.008 175.822 175.900 -0.144 0.000 1.014 191 Y CA -0.940 57.040 58.100 -0.201 0.000 1.063 191 Y CB 1.905 40.051 38.460 -0.522 0.000 1.272 191 Y HN 0.687 nan 8.280 nan 0.000 0.477 192 T N -0.075 114.475 114.554 -0.007 0.000 2.843 192 T HA 0.244 4.593 4.350 -0.002 0.000 0.302 192 T C -0.135 174.650 174.700 0.141 0.000 1.232 192 T CA -0.332 61.751 62.100 -0.029 0.000 1.009 192 T CB 0.860 69.665 68.868 -0.106 0.000 1.254 192 T HN 1.024 nan 8.240 nan 0.000 0.504 193 H N 1.002 120.143 119.070 0.118 0.000 2.595 193 H HA 0.330 4.885 4.556 -0.002 0.000 0.265 193 H C -0.100 175.269 175.328 0.068 0.000 0.953 193 H CA -0.118 56.019 56.048 0.149 0.000 1.197 193 H CB 0.081 29.925 29.762 0.137 0.000 1.438 193 H HN 0.619 nan 8.280 nan 0.000 0.531 194 E N 2.238 122.013 120.200 -0.708 0.000 2.463 194 E HA 0.039 4.388 4.350 -0.002 0.000 0.248 194 E C -0.537 175.986 176.600 -0.128 0.000 1.106 194 E CA 0.239 56.397 56.400 -0.404 0.000 0.946 194 E CB 0.458 29.962 29.700 -0.326 0.000 0.971 194 E HN 0.250 nan 8.360 nan 0.000 0.478 195 K N 3.631 123.978 120.400 -0.087 0.000 3.163 195 K HA 0.171 4.490 4.320 -0.002 0.000 0.186 195 K C -2.385 174.282 176.600 0.112 0.000 1.111 195 K CA -1.492 54.705 56.287 -0.149 0.000 0.918 195 K CB 0.713 32.882 32.500 -0.552 0.000 1.059 195 K HN 0.378 nan 8.250 nan 0.000 0.558 196 P HA -0.082 nan 4.420 nan 0.000 0.267 196 P C -0.608 176.852 177.300 0.266 0.000 1.200 196 P CA 0.016 63.220 63.100 0.173 0.000 0.772 196 P CB 0.723 32.486 31.700 0.106 0.000 0.855 197 Q N 0.755 120.642 119.800 0.146 0.000 2.300 197 Q HA 0.414 4.754 4.340 -0.002 0.000 0.280 197 Q C 0.837 176.865 176.000 0.045 0.000 1.033 197 Q CA 0.755 56.600 55.803 0.070 0.000 0.903 197 Q CB 0.377 29.074 28.738 -0.069 0.000 1.195 197 Q HN 0.837 nan 8.270 nan 0.000 0.386 198 G N 1.596 110.394 108.800 -0.003 0.000 2.513 198 G HA2 0.088 4.047 3.960 -0.002 0.000 0.182 198 G HA3 0.088 4.047 3.960 -0.002 0.000 0.182 198 G C -2.023 172.679 174.900 -0.329 0.000 1.190 198 G CA -0.760 44.263 45.100 -0.128 0.000 0.987 198 G HN 0.463 nan 8.290 nan 0.000 0.479 199 Y N -0.724 119.567 120.300 -0.016 0.000 2.562 199 Y HA 0.845 5.394 4.550 -0.002 0.000 0.343 199 Y C -0.430 175.332 175.900 -0.229 0.000 1.025 199 Y CA -0.591 57.545 58.100 0.061 0.000 1.082 199 Y CB 2.261 40.748 38.460 0.044 0.000 1.264 199 Y HN 0.597 nan 8.280 nan 0.000 0.478 200 Y N -0.891 119.567 120.300 0.263 0.000 2.715 200 Y HA 0.638 5.187 4.550 -0.001 0.000 0.331 200 Y C -0.351 175.649 175.900 0.166 0.000 1.197 200 Y CA -1.377 56.822 58.100 0.166 0.000 1.079 200 Y CB 1.753 40.285 38.460 0.119 0.000 1.298 200 Y HN 0.488 nan 8.280 nan 0.000 0.477 201 S N 0.819 116.690 115.700 0.284 0.000 2.634 201 S HA 0.856 5.325 4.470 -0.002 0.000 0.296 201 S C -1.621 173.165 174.600 0.311 0.000 1.104 201 S CA -0.593 57.767 58.200 0.267 0.000 0.920 201 S CB 2.538 65.841 63.200 0.171 0.000 1.111 201 S HN 0.942 nan 8.310 nan 0.000 0.493 202 W N 0.985 122.299 121.300 0.024 0.000 2.988 202 W HA 0.439 5.098 4.660 -0.002 0.000 0.355 202 W C 0.552 177.053 176.519 -0.030 0.000 1.233 202 W CA -0.872 56.464 57.345 -0.014 0.000 1.176 202 W CB -0.247 29.213 29.460 -0.000 0.000 1.477 202 W HN 0.866 nan 8.180 nan 0.000 0.582 203 H N 0.631 119.473 119.070 -0.379 0.000 2.297 203 H HA -0.252 4.303 4.556 -0.002 0.000 0.289 203 H C 1.829 176.684 175.328 -0.787 0.000 1.105 203 H CA 3.355 59.007 56.048 -0.659 0.000 1.219 203 H CB -0.164 29.066 29.762 -0.886 0.000 1.351 203 H HN 0.396 nan 8.280 nan 0.000 0.481 204 H N -0.469 117.945 119.070 -1.092 0.000 2.556 204 H HA 0.220 4.775 4.556 -0.001 0.000 0.268 204 H C 1.426 176.620 175.328 -0.223 0.000 0.996 204 H CA 0.819 56.453 56.048 -0.689 0.000 1.157 204 H CB -0.037 29.335 29.762 -0.649 0.000 1.355 204 H HN 0.616 nan 8.280 nan 0.000 0.597 205 G N -0.138 108.677 108.800 0.026 0.000 2.250 205 G HA2 0.038 3.997 3.960 -0.002 0.000 0.196 205 G HA3 0.038 3.997 3.960 -0.002 0.000 0.196 205 G C -0.963 174.148 174.900 0.353 0.000 1.308 205 G CA -0.396 44.810 45.100 0.178 0.000 1.207 205 G HN 0.463 nan 8.290 nan 0.000 0.505 206 A N -0.555 122.428 122.820 0.272 0.000 2.488 206 A HA 0.597 4.916 4.320 -0.002 0.000 0.249 206 A C 0.123 177.918 177.584 0.350 0.000 1.083 206 A CA 0.569 52.772 52.037 0.276 0.000 0.768 206 A CB 0.442 19.535 19.000 0.154 0.000 1.017 206 A HN 1.753 nan 8.150 nan 0.000 0.496 207 V N 3.758 123.890 119.914 0.363 0.000 2.483 207 V HA 0.346 4.465 4.120 -0.002 0.000 0.297 207 V C 0.040 176.383 176.094 0.414 0.000 1.027 207 V CA -0.559 61.904 62.300 0.270 0.000 0.855 207 V CB 1.354 33.222 31.823 0.076 0.000 0.995 207 V HN 1.022 nan 8.190 nan 0.000 0.424 208 Q N 2.891 122.871 119.800 0.300 0.000 2.222 208 Q HA 0.504 4.843 4.340 -0.002 0.000 0.252 208 Q C -1.966 174.095 176.000 0.101 0.000 0.926 208 Q CA -0.654 55.164 55.803 0.024 0.000 0.899 208 Q CB 1.859 30.541 28.738 -0.092 0.000 1.250 208 Q HN 0.733 nan 8.270 nan 0.000 0.441 209 Y N 2.393 122.577 120.300 -0.192 0.000 2.329 209 Y HA 0.387 4.936 4.550 -0.002 0.000 0.328 209 Y C -1.532 174.168 175.900 -0.333 0.000 0.992 209 Y CA -0.578 57.293 58.100 -0.382 0.000 1.151 209 Y CB 1.394 39.538 38.460 -0.526 0.000 1.150 209 Y HN 0.748 nan 8.280 nan 0.000 0.450 210 E N 5.166 124.872 120.200 -0.824 0.000 2.321 210 E HA 0.285 4.634 4.350 -0.002 0.000 0.281 210 E C -0.924 175.292 176.600 -0.641 0.000 0.910 210 E CA -0.519 55.509 56.400 -0.619 0.000 0.770 210 E CB 0.796 30.289 29.700 -0.346 0.000 1.225 210 E HN 0.747 nan 8.360 nan 0.000 0.417 211 N N 2.872 121.247 118.700 -0.542 0.000 2.740 211 N HA -0.226 4.513 4.740 -0.002 0.000 0.248 211 N C 0.571 175.766 175.510 -0.525 0.000 1.062 211 N CA 1.568 54.368 53.050 -0.417 0.000 0.704 211 N CB -1.415 36.905 38.487 -0.279 0.000 0.968 211 N HN 1.032 nan 8.380 nan 0.000 0.547 212 G N -1.009 107.316 108.800 -0.792 0.000 2.162 212 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.260 212 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.260 212 G C 0.045 174.467 174.900 -0.797 0.000 0.976 212 G CA 0.809 45.485 45.100 -0.707 0.000 0.655 212 G HN 0.648 nan 8.290 nan 0.000 0.533 213 R N -1.001 118.977 120.500 -0.870 0.000 2.686 213 R HA 0.665 5.004 4.340 -0.002 0.000 0.286 213 R C -1.016 175.032 176.300 -0.421 0.000 0.969 213 R CA -0.882 54.863 56.100 -0.591 0.000 0.898 213 R CB 1.243 31.309 30.300 -0.391 0.000 1.183 213 R HN 0.033 nan 8.270 nan 0.000 0.456 214 F N 1.133 121.057 119.950 -0.044 0.000 2.404 214 F HA 0.387 4.912 4.527 -0.002 0.000 0.339 214 F C 0.822 176.589 175.800 -0.056 0.000 1.105 214 F CA -0.042 57.959 58.000 0.002 0.000 1.087 214 F CB 1.986 40.948 39.000 -0.064 0.000 1.143 214 F HN 0.480 nan 8.300 nan 0.000 0.491 215 T N 0.518 115.159 114.554 0.145 0.000 2.903 215 T HA 0.827 5.176 4.350 -0.002 0.000 0.299 215 T C -0.787 173.978 174.700 0.110 0.000 1.093 215 T CA -0.853 61.303 62.100 0.092 0.000 1.002 215 T CB 1.449 70.352 68.868 0.059 0.000 1.127 215 T HN 0.598 nan 8.240 nan 0.000 0.488 216 V N -2.344 117.641 119.914 0.119 0.000 3.141 216 V HA 0.865 4.984 4.120 -0.002 0.000 0.312 216 V C -3.189 173.014 176.094 0.182 0.000 1.157 216 V CA -3.301 59.103 62.300 0.172 0.000 1.041 216 V CB 1.271 33.219 31.823 0.209 0.000 1.071 216 V HN 0.737 nan 8.190 nan 0.000 0.441 217 P HA 0.162 nan 4.420 nan 0.000 0.269 217 P C -0.677 176.703 177.300 0.134 0.000 1.209 217 P CA -0.099 63.089 63.100 0.147 0.000 0.776 217 P CB 0.315 32.096 31.700 0.136 0.000 0.876 218 K N 2.062 122.524 120.400 0.103 0.000 2.489 218 K HA 0.216 4.535 4.320 -0.002 0.000 0.278 218 K C 1.032 177.677 176.600 0.075 0.000 1.000 218 K CA 0.899 57.241 56.287 0.091 0.000 1.012 218 K CB -0.696 31.846 32.500 0.070 0.000 0.903 218 K HN 0.744 nan 8.250 nan 0.000 0.485 219 G N 1.701 110.543 108.800 0.071 0.000 2.143 219 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.249 219 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.249 219 G C -0.428 174.470 174.900 -0.005 0.000 0.981 219 G CA 0.096 45.214 45.100 0.031 0.000 0.665 219 G HN 0.502 nan 8.290 nan 0.000 0.528 220 V N 0.118 120.052 119.914 0.033 0.000 2.540 220 V HA 0.884 5.003 4.120 -0.002 0.000 0.302 220 V C 0.727 176.826 176.094 0.008 0.000 1.035 220 V CA 0.233 62.521 62.300 -0.021 0.000 0.873 220 V CB 1.275 33.175 31.823 0.128 0.000 0.992 220 V HN 2.038 nan 8.190 nan 0.000 0.428 221 G N 3.334 111.966 108.800 -0.281 0.000 3.209 221 G HA2 0.509 4.468 3.960 -0.002 0.000 0.686 221 G HA3 0.509 4.468 3.960 -0.002 0.000 0.686 221 G C -0.594 173.750 174.900 -0.927 0.000 1.065 221 G CA 0.078 44.885 45.100 -0.489 0.000 0.812 221 G HN 1.905 nan 8.290 nan 0.000 0.573 222 A N 1.091 123.107 122.820 -1.340 0.000 2.540 222 A HA 1.083 5.402 4.320 -0.002 0.000 0.291 222 A C 0.266 177.261 177.584 -0.982 0.000 1.083 222 A CA 0.506 51.899 52.037 -1.074 0.000 0.650 222 A CB -0.026 18.725 19.000 -0.414 0.000 1.292 222 A HN 2.621 nan 8.150 nan 0.000 0.435 223 K N -0.352 119.804 120.400 -0.405 0.000 2.504 223 K HA 0.458 4.777 4.320 -0.002 0.000 0.278 223 K C 1.449 178.049 176.600 -0.001 0.000 1.025 223 K CA 1.183 57.476 56.287 0.010 0.000 1.093 223 K CB -0.849 31.722 32.500 0.117 0.000 0.873 223 K HN 2.756 nan 8.250 nan 0.000 0.483 224 G N 0.801 109.680 108.800 0.131 0.000 2.380 224 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.197 224 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.197 224 G C 0.680 175.745 174.900 0.274 0.000 1.001 224 G CA 0.417 45.600 45.100 0.140 0.000 0.668 224 G HN 0.668 nan 8.290 nan 0.000 0.483 225 D N 0.909 121.468 120.400 0.266 0.000 2.350 225 D HA 0.196 4.835 4.640 -0.002 0.000 0.213 225 D C 1.300 177.925 176.300 0.542 0.000 1.031 225 D CA 0.804 55.037 54.000 0.388 0.000 0.861 225 D CB 0.553 41.556 40.800 0.338 0.000 0.926 225 D HN 0.343 nan 8.370 nan 0.000 0.520 226 S N -0.372 115.658 115.700 0.551 0.000 2.546 226 S HA 0.281 4.750 4.470 -0.002 0.000 0.290 226 S C 1.349 176.168 174.600 0.365 0.000 1.262 226 S CA 0.969 59.456 58.200 0.478 0.000 1.083 226 S CB 0.183 63.663 63.200 0.467 0.000 0.859 226 S HN 0.472 nan 8.310 nan 0.000 0.495 227 G N 4.830 113.815 108.800 0.309 0.000 2.218 227 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 227 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 227 G C 0.078 175.127 174.900 0.249 0.000 0.994 227 G CA -0.379 44.883 45.100 0.271 0.000 0.637 227 G HN 0.731 nan 8.290 nan 0.000 0.505 228 R N 1.976 122.620 120.500 0.240 0.000 2.491 228 R HA 0.391 4.730 4.340 -0.002 0.000 0.283 228 R C -2.076 174.310 176.300 0.143 0.000 1.072 228 R CA -0.910 55.271 56.100 0.134 0.000 1.048 228 R CB 0.845 31.240 30.300 0.159 0.000 0.983 228 R HN 0.251 nan 8.270 nan 0.000 0.450 229 P HA 0.224 nan 4.420 nan 0.000 0.278 229 P C -0.535 176.739 177.300 -0.045 0.000 1.258 229 P CA -0.199 62.873 63.100 -0.047 0.000 0.811 229 P CB 1.065 32.649 31.700 -0.192 0.000 1.063 230 I N 1.201 121.675 120.570 -0.160 0.000 2.474 230 I HA 0.420 4.589 4.170 -0.002 0.000 0.294 230 I C 0.050 176.075 176.117 -0.153 0.000 1.005 230 I CA -0.979 60.215 61.300 -0.176 0.000 1.113 230 I CB 1.613 39.317 38.000 -0.494 0.000 1.289 230 I HN 0.129 nan 8.210 nan 0.000 0.436 231 L N 3.997 125.206 121.223 -0.023 0.000 2.371 231 L HA 0.515 4.854 4.340 -0.002 0.000 0.262 231 L C -0.942 176.054 176.870 0.210 0.000 1.006 231 L CA -1.039 53.812 54.840 0.017 0.000 0.818 231 L CB 2.040 44.066 42.059 -0.055 0.000 1.354 231 L HN 0.561 nan 8.230 nan 0.000 0.415 232 D N -0.688 119.840 120.400 0.213 0.000 2.466 232 D HA 0.112 4.751 4.640 -0.002 0.000 0.262 232 D C 0.398 176.727 176.300 0.049 0.000 1.177 232 D CA -0.567 53.549 54.000 0.194 0.000 1.035 232 D CB 0.441 41.363 40.800 0.204 0.000 1.105 232 D HN 0.299 nan 8.370 nan 0.000 0.551 233 N N -0.838 117.846 118.700 -0.026 0.000 2.443 233 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 233 N C 0.875 176.391 175.510 0.010 0.000 1.037 233 N CA 0.670 53.712 53.050 -0.013 0.000 0.896 233 N CB -0.169 38.293 38.487 -0.041 0.000 0.959 233 N HN 0.498 nan 8.380 nan 0.000 0.442 234 Q N -0.737 119.073 119.800 0.017 0.000 2.365 234 Q HA 0.216 4.555 4.340 -0.002 0.000 0.203 234 Q C 0.633 176.660 176.000 0.046 0.000 0.929 234 Q CA 0.144 55.961 55.803 0.024 0.000 0.948 234 Q CB 0.317 29.064 28.738 0.014 0.000 1.043 234 Q HN 0.347 nan 8.270 nan 0.000 0.505 235 G N 1.688 110.524 108.800 0.060 0.000 2.153 235 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.252 235 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.252 235 G C -0.104 174.856 174.900 0.099 0.000 0.994 235 G CA -0.029 45.129 45.100 0.097 0.000 0.698 235 G HN 0.252 nan 8.290 nan 0.000 0.521 236 R N -0.444 120.087 120.500 0.052 0.000 2.428 236 R HA 0.528 4.867 4.340 -0.002 0.000 0.294 236 R C 0.270 176.553 176.300 -0.029 0.000 1.000 236 R CA -0.819 55.298 56.100 0.029 0.000 0.960 236 R CB 1.906 32.214 30.300 0.014 0.000 1.076 236 R HN 0.059 nan 8.270 nan 0.000 0.475 237 V N 4.018 123.888 119.914 -0.073 0.000 2.521 237 V HA -0.024 4.095 4.120 -0.002 0.000 0.286 237 V C 1.284 177.407 176.094 0.048 0.000 1.034 237 V CA 0.169 62.407 62.300 -0.104 0.000 1.045 237 V CB 1.205 32.957 31.823 -0.118 0.000 0.974 237 V HN 0.772 nan 8.190 nan 0.000 0.480 238 V N 1.822 121.738 119.914 0.003 0.000 3.621 238 V HA 0.789 4.908 4.120 -0.002 0.000 0.263 238 V C 0.560 176.664 176.094 0.017 0.000 1.272 238 V CA 0.687 63.004 62.300 0.029 0.000 1.080 238 V CB -0.084 31.637 31.823 -0.170 0.000 0.816 238 V HN 1.004 nan 8.190 nan 0.000 0.451 239 A N -0.164 122.590 122.820 -0.110 0.000 2.586 239 A HA 0.791 5.110 4.320 -0.002 0.000 0.291 239 A C -1.519 175.924 177.584 -0.234 0.000 1.062 239 A CA -0.565 51.300 52.037 -0.287 0.000 0.666 239 A CB 1.117 19.748 19.000 -0.616 0.000 1.281 239 A HN 0.231 nan 8.150 nan 0.000 0.421 240 I N 1.167 121.587 120.570 -0.250 0.000 2.436 240 I HA 0.396 4.565 4.170 -0.002 0.000 0.289 240 I C -0.461 175.593 176.117 -0.105 0.000 1.010 240 I CA -1.089 60.138 61.300 -0.121 0.000 1.098 240 I CB 1.935 39.891 38.000 -0.073 0.000 1.266 240 I HN 0.390 nan 8.210 nan 0.000 0.434 241 V N 6.905 126.811 119.914 -0.013 0.000 2.614 241 V HA 0.135 4.254 4.120 -0.002 0.000 0.291 241 V C 0.912 177.086 176.094 0.134 0.000 1.049 241 V CA 0.180 62.507 62.300 0.046 0.000 1.038 241 V CB 1.398 33.344 31.823 0.205 0.000 0.980 241 V HN 0.661 nan 8.190 nan 0.000 0.481 242 L N 3.172 124.440 121.223 0.075 0.000 2.685 242 L HA 0.574 4.913 4.340 -0.002 0.000 0.235 242 L C 0.976 177.895 176.870 0.083 0.000 1.070 242 L CA 0.755 55.688 54.840 0.156 0.000 0.888 242 L CB 0.560 42.674 42.059 0.091 0.000 1.203 242 L HN 0.873 nan 8.230 nan 0.000 0.499 243 G N -0.964 107.684 108.800 -0.253 0.000 2.323 243 G HA2 0.481 4.440 3.960 -0.002 0.000 0.291 243 G HA3 0.481 4.440 3.960 -0.002 0.000 0.291 243 G C -1.411 172.542 174.900 -1.578 0.000 1.278 243 G CA 0.008 44.508 45.100 -1.000 0.000 0.860 243 G HN 0.157 nan 8.290 nan 0.000 0.504 244 G N -2.387 105.278 108.800 -1.893 0.000 2.554 244 G HA2 0.789 4.748 3.960 -0.002 0.000 0.306 244 G HA3 0.789 4.748 3.960 -0.002 0.000 0.306 244 G C -1.813 172.868 174.900 -0.366 0.000 1.320 244 G CA 0.421 44.938 45.100 -0.971 0.000 0.800 244 G HN 1.977 nan 8.290 nan 0.000 0.481 245 V N 0.090 119.962 119.914 -0.070 0.000 2.950 245 V HA 0.538 4.657 4.120 -0.002 0.000 0.295 245 V C -1.289 174.858 176.094 0.089 0.000 1.297 245 V CA -1.025 61.298 62.300 0.037 0.000 0.962 245 V CB 1.845 33.653 31.823 -0.025 0.000 1.081 245 V HN 0.978 nan 8.190 nan 0.000 0.432 246 N N 4.275 123.043 118.700 0.113 0.000 2.520 246 N HA 0.292 5.031 4.740 -0.002 0.000 0.273 246 N C -0.549 174.999 175.510 0.063 0.000 1.155 246 N CA 0.096 53.206 53.050 0.100 0.000 0.967 246 N CB 1.136 39.684 38.487 0.101 0.000 1.092 246 N HN 0.818 nan 8.380 nan 0.000 0.457 247 E N 2.636 122.870 120.200 0.057 0.000 3.374 247 E HA 0.290 4.639 4.350 -0.002 0.000 0.223 247 E C 0.529 177.152 176.600 0.038 0.000 1.210 247 E CA -0.614 55.809 56.400 0.039 0.000 0.987 247 E CB 0.590 30.309 29.700 0.032 0.000 1.322 247 E HN 0.940 nan 8.360 nan 0.000 0.404 248 G N 1.977 110.799 108.800 0.038 0.000 2.523 248 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.271 248 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.271 248 G C 1.109 176.035 174.900 0.043 0.000 1.146 248 G CA 0.296 45.417 45.100 0.035 0.000 0.961 248 G HN 0.603 nan 8.290 nan 0.000 0.549 249 S N 0.907 116.632 115.700 0.042 0.000 2.515 249 S HA 0.247 4.716 4.470 -0.002 0.000 0.231 249 S C 1.073 175.711 174.600 0.064 0.000 0.987 249 S CA 1.509 59.739 58.200 0.049 0.000 0.936 249 S CB -0.060 63.166 63.200 0.043 0.000 0.766 249 S HN 0.814 nan 8.310 nan 0.000 0.528 250 R N -0.214 120.325 120.500 0.066 0.000 2.854 250 R HA 0.555 4.894 4.340 -0.002 0.000 0.271 250 R C -1.259 175.096 176.300 0.092 0.000 0.994 250 R CA -0.603 55.547 56.100 0.083 0.000 0.945 250 R CB 1.342 31.686 30.300 0.073 0.000 1.194 250 R HN 0.002 nan 8.270 nan 0.000 0.476 251 T N 1.180 115.805 114.554 0.120 0.000 2.791 251 T HA 0.423 4.772 4.350 -0.002 0.000 0.288 251 T C -0.413 174.357 174.700 0.116 0.000 0.999 251 T CA -0.463 61.724 62.100 0.144 0.000 0.952 251 T CB 1.406 70.414 68.868 0.233 0.000 0.938 251 T HN 0.646 nan 8.240 nan 0.000 0.444 252 A N 4.440 127.306 122.820 0.076 0.000 2.331 252 A HA 0.732 5.051 4.320 -0.002 0.000 0.283 252 A C -0.128 177.463 177.584 0.011 0.000 1.142 252 A CA -0.526 51.546 52.037 0.057 0.000 0.812 252 A CB 0.189 19.226 19.000 0.061 0.000 1.074 252 A HN 0.847 nan 8.150 nan 0.000 0.497 253 L N 1.585 122.825 121.223 0.029 0.000 2.344 253 L HA 0.525 4.864 4.340 -0.002 0.000 0.272 253 L C 0.751 177.619 176.870 -0.004 0.000 1.035 253 L CA -0.529 54.268 54.840 -0.072 0.000 0.807 253 L CB 1.843 43.849 42.059 -0.089 0.000 1.237 253 L HN 0.699 nan 8.230 nan 0.000 0.442 254 S N 1.933 117.538 115.700 -0.158 0.000 2.480 254 S HA 0.726 5.195 4.470 -0.002 0.000 0.286 254 S C -0.585 173.980 174.600 -0.059 0.000 1.180 254 S CA -0.561 57.569 58.200 -0.118 0.000 1.075 254 S CB 0.903 63.966 63.200 -0.230 0.000 0.996 254 S HN 0.475 nan 8.310 nan 0.000 0.487 255 V N 2.067 121.992 119.914 0.017 0.000 3.206 255 V HA 0.809 4.928 4.120 -0.002 0.000 0.305 255 V C -1.124 174.907 176.094 -0.105 0.000 1.257 255 V CA -0.895 61.373 62.300 -0.054 0.000 1.057 255 V CB 1.552 33.337 31.823 -0.064 0.000 1.075 255 V HN 0.562 nan 8.190 nan 0.000 0.443 256 V N 2.978 122.734 119.914 -0.264 0.000 2.417 256 V HA 0.683 4.802 4.120 -0.002 0.000 0.291 256 V C 0.083 175.682 176.094 -0.826 0.000 1.024 256 V CA -0.160 61.850 62.300 -0.484 0.000 0.861 256 V CB 1.213 32.724 31.823 -0.519 0.000 0.985 256 V HN 0.983 nan 8.190 nan 0.000 0.436 257 M N 3.128 122.189 119.600 -0.899 0.000 2.826 257 M HA 0.709 5.188 4.480 -0.002 0.000 0.284 257 M C -1.521 174.069 176.300 -1.183 0.000 1.191 257 M CA -0.720 54.024 55.300 -0.927 0.000 0.745 257 M CB 2.477 34.904 32.600 -0.288 0.000 1.750 257 M HN 0.411 nan 8.290 nan 0.000 0.434 258 W N 1.491 122.754 121.300 -0.062 0.000 3.274 258 W HA 0.325 4.985 4.660 -0.000 0.000 0.327 258 W C -1.187 175.369 176.519 0.062 0.000 1.172 258 W CA -0.996 56.334 57.345 -0.025 0.000 1.217 258 W CB 1.487 30.951 29.460 0.007 0.000 1.376 258 W HN 0.749 nan 8.180 nan 0.000 0.507 259 N N 0.007 118.838 118.700 0.218 0.000 2.448 259 N HA 0.113 4.852 4.740 -0.002 0.000 0.274 259 N C 1.096 176.642 175.510 0.060 0.000 1.239 259 N CA -0.272 52.870 53.050 0.153 0.000 0.982 259 N CB 0.559 39.087 38.487 0.069 0.000 1.199 259 N HN 0.351 nan 8.380 nan 0.000 0.576 260 E N -1.450 118.629 120.200 -0.202 0.000 2.171 260 E HA -0.287 4.062 4.350 -0.002 0.000 0.197 260 E C 1.482 177.918 176.600 -0.273 0.000 0.997 260 E CA 2.339 58.350 56.400 -0.648 0.000 0.810 260 E CB -1.150 28.250 29.700 -0.500 0.000 0.738 260 E HN 0.784 nan 8.360 nan 0.000 0.467 261 K N 1.055 121.398 120.400 -0.096 0.000 2.432 261 K HA 0.182 4.501 4.320 -0.002 0.000 0.196 261 K C 1.789 178.407 176.600 0.029 0.000 1.038 261 K CA 1.266 57.537 56.287 -0.027 0.000 0.986 261 K CB -0.630 31.870 32.500 -0.000 0.000 0.782 261 K HN 0.484 nan 8.250 nan 0.000 0.485 262 G N -1.141 107.708 108.800 0.081 0.000 2.176 262 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.232 262 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.232 262 G C 0.303 175.317 174.900 0.190 0.000 0.986 262 G CA 0.016 45.208 45.100 0.154 0.000 0.643 262 G HN 0.674 nan 8.290 nan 0.000 0.522 263 V N 2.369 122.369 119.914 0.143 0.000 2.529 263 V HA 0.349 4.468 4.120 -0.002 0.000 0.292 263 V C 1.194 177.343 176.094 0.092 0.000 1.028 263 V CA 0.899 63.269 62.300 0.116 0.000 1.074 263 V CB 1.042 32.913 31.823 0.081 0.000 0.958 263 V HN 0.352 nan 8.190 nan 0.000 0.481 264 T N 5.454 119.991 114.554 -0.029 0.000 2.884 264 T HA 0.438 4.787 4.350 -0.002 0.000 0.298 264 T C -0.145 174.279 174.700 -0.460 0.000 0.998 264 T CA -0.180 61.639 62.100 -0.468 0.000 1.124 264 T CB 1.140 69.464 68.868 -0.906 0.000 0.931 264 T HN 0.413 nan 8.240 nan 0.000 0.531 265 V N 3.606 123.230 119.914 -0.484 0.000 2.656 265 V HA 0.502 4.621 4.120 -0.002 0.000 0.307 265 V C -0.095 175.897 176.094 -0.171 0.000 1.051 265 V CA -0.969 61.231 62.300 -0.167 0.000 0.893 265 V CB 2.086 33.860 31.823 -0.082 0.000 0.999 265 V HN 0.759 nan 8.190 nan 0.000 0.426 266 K N 3.634 124.072 120.400 0.063 0.000 2.206 266 K HA 0.561 4.880 4.320 -0.002 0.000 0.264 266 K C -1.819 174.823 176.600 0.069 0.000 0.967 266 K CA -0.573 55.747 56.287 0.056 0.000 0.844 266 K CB 1.417 34.022 32.500 0.175 0.000 1.099 266 K HN 0.671 nan 8.250 nan 0.000 0.441 267 Y N 2.161 122.430 120.300 -0.051 0.000 2.350 267 Y HA 0.396 4.945 4.550 -0.001 0.000 0.338 267 Y C -1.453 174.415 175.900 -0.053 0.000 0.961 267 Y CA -0.377 57.698 58.100 -0.042 0.000 1.100 267 Y CB 2.128 40.569 38.460 -0.032 0.000 1.179 267 Y HN 0.557 nan 8.280 nan 0.000 0.454 268 T N 8.685 122.650 114.554 -0.982 0.000 2.847 268 T HA 0.392 4.741 4.350 -0.002 0.000 0.291 268 T C -2.762 171.442 174.700 -0.827 0.000 0.998 268 T CA -1.324 60.351 62.100 -0.708 0.000 0.967 268 T CB 1.445 70.092 68.868 -0.368 0.000 0.954 268 T HN 0.425 nan 8.240 nan 0.000 0.441 269 P HA 0.175 nan 4.420 nan 0.000 0.272 269 P C -0.005 177.185 177.300 -0.183 0.000 1.230 269 P CA -0.617 62.334 63.100 -0.248 0.000 0.788 269 P CB 0.508 32.178 31.700 -0.050 0.000 0.949 270 E N 2.086 122.225 120.200 -0.101 0.000 2.502 270 E HA -0.126 4.223 4.350 -0.002 0.000 0.261 270 E C -0.026 176.530 176.600 -0.073 0.000 0.974 270 E CA 0.054 56.408 56.400 -0.078 0.000 0.936 270 E CB -0.343 29.333 29.700 -0.039 0.000 0.926 270 E HN 0.322 nan 8.360 nan 0.000 0.459 271 N N 1.770 120.426 118.700 -0.073 0.000 2.708 271 N HA -0.233 4.506 4.740 -0.002 0.000 0.249 271 N C -0.590 174.872 175.510 -0.080 0.000 1.097 271 N CA 0.892 53.905 53.050 -0.062 0.000 0.710 271 N CB -2.157 36.310 38.487 -0.035 0.000 1.032 271 N HN 0.437 nan 8.380 nan 0.000 0.551 272 C N 0.932 120.158 119.300 -0.124 0.000 2.689 272 C HA 0.144 4.604 4.460 -0.002 0.000 0.409 272 C C 0.733 175.621 174.990 -0.170 0.000 1.293 272 C CA -0.240 58.675 59.018 -0.172 0.000 2.136 272 C CB -0.010 27.590 27.740 -0.233 0.000 2.719 272 C HN 0.305 nan 8.230 nan 0.000 0.644 273 E N 3.317 123.383 120.200 -0.222 0.000 2.176 273 E HA 0.258 4.607 4.350 -0.002 0.000 0.267 273 E C -0.994 175.418 176.600 -0.314 0.000 0.893 273 E CA -0.326 55.973 56.400 -0.168 0.000 0.761 273 E CB 1.309 31.005 29.700 -0.007 0.000 1.133 273 E HN 0.666 nan 8.360 nan 0.000 0.409 274 Q N 1.896 121.553 119.800 -0.238 0.000 2.332 274 Q HA 0.092 4.431 4.340 -0.002 0.000 0.263 274 Q C -0.628 175.380 176.000 0.014 0.000 0.979 274 Q CA 0.121 55.728 55.803 -0.326 0.000 0.885 274 Q CB 0.929 29.294 28.738 -0.623 0.000 1.218 274 Q HN 0.399 nan 8.270 nan 0.000 0.405 275 W N 0.000 121.353 121.300 0.088 0.000 2.388 275 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 275 W CA 0.000 57.463 57.345 0.197 0.000 1.226 275 W CB 0.000 29.587 29.460 0.212 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535