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 1ep5_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 0.000 176.095 176.094 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 1.944 121.544 119.600 0.001 0.000 2.288 120 M HA 0.654 5.134 4.480 -0.001 0.000 0.334 120 M C 0.238 176.539 176.300 0.001 0.000 1.150 120 M CA -0.029 55.271 55.300 0.001 0.000 1.118 120 M CB 1.336 33.936 32.600 0.000 0.000 1.501 120 M HN 0.885 nan 8.290 nan 0.000 0.462 121 K N 4.541 124.941 120.400 0.000 0.000 3.146 121 K HA 0.462 4.781 4.320 -0.001 0.000 0.168 121 K C -0.911 175.688 176.600 -0.002 0.000 1.075 121 K CA -0.299 55.988 56.287 0.000 0.000 0.843 121 K CB -0.483 32.018 32.500 0.002 0.000 1.002 121 K HN 0.750 nan 8.250 nan 0.000 0.597 122 L N 0.796 122.017 121.223 -0.003 0.000 2.492 122 L HA 0.268 4.607 4.340 -0.001 0.000 0.280 122 L C 0.448 177.311 176.870 -0.011 0.000 1.240 122 L CA 0.148 54.985 54.840 -0.005 0.000 0.831 122 L CB 0.703 42.759 42.059 -0.004 0.000 1.100 122 L HN 0.571 nan 8.230 nan 0.000 0.505 123 E N 0.533 120.723 120.200 -0.017 0.000 2.291 123 E HA 0.303 4.652 4.350 -0.001 0.000 0.276 123 E C -1.250 175.323 176.600 -0.045 0.000 0.896 123 E CA -0.400 55.979 56.400 -0.035 0.000 0.774 123 E CB 2.163 31.842 29.700 -0.036 0.000 1.227 123 E HN 0.682 nan 8.360 nan 0.000 0.413 124 S N 1.601 117.266 115.700 -0.058 0.000 2.766 124 S HA 0.435 4.905 4.470 -0.001 0.000 0.307 124 S C -0.127 174.400 174.600 -0.122 0.000 1.121 124 S CA -1.039 57.126 58.200 -0.059 0.000 0.980 124 S CB 1.008 64.197 63.200 -0.018 0.000 1.159 124 S HN 0.279 nan 8.310 nan 0.000 0.546 125 D N 0.942 121.263 120.400 -0.132 0.000 2.571 125 D HA 0.144 4.783 4.640 -0.001 0.000 0.231 125 D C 0.313 176.380 176.300 -0.388 0.000 1.133 125 D CA 0.642 54.484 54.000 -0.263 0.000 0.862 125 D CB 0.360 40.982 40.800 -0.297 0.000 1.179 125 D HN 0.574 nan 8.370 nan 0.000 0.474 126 K N -0.098 120.000 120.400 -0.502 0.000 2.447 126 K HA 0.096 4.415 4.320 -0.001 0.000 0.205 126 K C 0.145 176.578 176.600 -0.279 0.000 1.059 126 K CA -0.099 55.921 56.287 -0.444 0.000 1.065 126 K CB 0.849 32.769 32.500 -0.967 0.000 0.885 126 K HN 0.501 nan 8.250 nan 0.000 0.545 127 T N -1.539 112.687 114.554 -0.545 0.000 2.876 127 T HA 0.673 5.023 4.350 -0.001 0.000 0.289 127 T C -0.682 173.647 174.700 -0.619 0.000 1.014 127 T CA -0.715 61.251 62.100 -0.224 0.000 0.986 127 T CB 0.968 69.860 68.868 0.041 0.000 1.021 127 T HN -0.115 nan 8.240 nan 0.000 0.458 128 F N 2.283 122.356 119.950 0.205 0.000 2.565 128 F HA 0.593 5.119 4.527 -0.001 0.000 0.313 128 F C -2.451 173.375 175.800 0.043 0.000 1.091 128 F CA -2.698 55.376 58.000 0.124 0.000 0.915 128 F CB 2.104 41.139 39.000 0.057 0.000 1.208 128 F HN 0.387 nan 8.300 nan 0.000 0.453 129 P HA 0.222 nan 4.420 nan 0.000 0.271 129 P C -0.533 176.632 177.300 -0.224 0.000 1.216 129 P CA 0.148 62.986 63.100 -0.437 0.000 0.771 129 P CB 1.273 32.771 31.700 -0.337 0.000 0.864 130 I N 4.203 124.597 120.570 -0.294 0.000 2.306 130 I HA 0.205 4.375 4.170 -0.001 0.000 0.288 130 I C 0.761 176.801 176.117 -0.129 0.000 1.036 130 I CA -0.586 60.634 61.300 -0.133 0.000 1.221 130 I CB 0.643 38.593 38.000 -0.083 0.000 1.385 130 I HN 0.107 nan 8.210 nan 0.000 0.472 131 M N 7.397 126.946 119.600 -0.085 0.000 2.216 131 M HA 0.389 4.868 4.480 -0.001 0.000 0.356 131 M C -0.596 175.680 176.300 -0.041 0.000 1.205 131 M CA -0.419 54.842 55.300 -0.064 0.000 1.122 131 M CB 1.419 33.991 32.600 -0.047 0.000 1.571 131 M HN 0.368 nan 8.290 nan 0.000 0.464 132 L N 2.856 124.060 121.223 -0.031 0.000 2.482 132 L HA 0.399 4.739 4.340 -0.001 0.000 0.269 132 L C 0.204 177.068 176.870 -0.010 0.000 0.967 132 L CA 0.601 55.431 54.840 -0.016 0.000 0.851 132 L CB 1.158 43.212 42.059 -0.008 0.000 1.242 132 L HN 0.993 nan 8.230 nan 0.000 0.404 133 E N 2.681 122.876 120.200 -0.007 0.000 2.389 133 E HA -0.144 4.205 4.350 -0.001 0.000 0.243 133 E C 1.261 177.857 176.600 -0.006 0.000 1.154 133 E CA 1.406 57.804 56.400 -0.004 0.000 0.723 133 E CB -2.456 27.245 29.700 0.001 0.000 1.261 133 E HN 2.408 nan 8.360 nan 0.000 0.390 134 G N -1.546 107.248 108.800 -0.010 0.000 2.168 134 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.257 134 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.257 134 G C 0.310 175.202 174.900 -0.012 0.000 0.997 134 G CA 1.144 46.237 45.100 -0.011 0.000 0.708 134 G HN 1.157 nan 8.290 nan 0.000 0.520 135 K N -0.708 119.683 120.400 -0.016 0.000 2.385 135 K HA 0.633 4.953 4.320 -0.001 0.000 0.248 135 K C 0.142 176.721 176.600 -0.035 0.000 0.955 135 K CA -1.149 55.128 56.287 -0.016 0.000 0.816 135 K CB 1.961 34.459 32.500 -0.005 0.000 1.250 135 K HN 0.105 nan 8.250 nan 0.000 0.434 136 I N 2.369 122.913 120.570 -0.043 0.000 2.436 136 I HA -0.012 4.157 4.170 -0.001 0.000 0.289 136 I C 0.732 176.816 176.117 -0.055 0.000 1.083 136 I CA 0.196 61.440 61.300 -0.093 0.000 1.372 136 I CB 0.393 38.335 38.000 -0.097 0.000 1.408 136 I HN 0.648 nan 8.210 nan 0.000 0.516 137 N N 4.028 122.686 118.700 -0.070 0.000 2.184 137 N HA 0.274 5.014 4.740 -0.001 0.000 0.206 137 N C -0.007 175.516 175.510 0.021 0.000 1.151 137 N CA 0.213 53.261 53.050 -0.004 0.000 0.878 137 N CB 0.827 39.315 38.487 0.002 0.000 1.014 137 N HN 0.803 nan 8.380 nan 0.000 0.512 138 G N -1.401 107.365 108.800 -0.058 0.000 2.323 138 G HA2 0.271 4.230 3.960 -0.001 0.000 0.291 138 G HA3 0.271 4.230 3.960 -0.001 0.000 0.291 138 G C -2.218 172.593 174.900 -0.148 0.000 1.278 138 G CA -0.741 44.395 45.100 0.060 0.000 0.860 138 G HN -0.011 nan 8.290 nan 0.000 0.504 139 Y N -0.654 119.698 120.300 0.086 0.000 2.588 139 Y HA 0.787 5.336 4.550 -0.002 0.000 0.343 139 Y C 0.463 176.452 175.900 0.148 0.000 1.065 139 Y CA -0.155 58.007 58.100 0.104 0.000 1.038 139 Y CB 2.372 40.880 38.460 0.079 0.000 1.297 139 Y HN 1.031 nan 8.280 nan 0.000 0.467 140 A N 0.832 123.855 122.820 0.338 0.000 2.384 140 A HA 0.934 5.253 4.320 -0.001 0.000 0.312 140 A C -0.862 176.990 177.584 0.447 0.000 1.113 140 A CA -0.461 51.780 52.037 0.339 0.000 0.779 140 A CB 0.775 19.932 19.000 0.262 0.000 1.307 140 A HN 1.155 nan 8.150 nan 0.000 0.436 141 C N -0.549 119.021 119.300 0.450 0.000 3.288 141 C HA 0.868 5.328 4.460 -0.001 0.000 0.318 141 C C -0.595 174.693 174.990 0.496 0.000 1.356 141 C CA -0.347 58.967 59.018 0.493 0.000 1.359 141 C CB 0.788 28.802 27.740 0.458 0.000 1.688 141 C HN 1.670 nan 8.230 nan 0.000 0.467 142 V N 0.275 120.472 119.914 0.471 0.000 2.384 142 V HA 0.895 5.014 4.120 -0.001 0.000 0.287 142 V C -0.589 175.747 176.094 0.404 0.000 1.020 142 V CA -0.257 62.263 62.300 0.366 0.000 0.850 142 V CB 0.733 32.703 31.823 0.244 0.000 0.987 142 V HN 0.952 nan 8.190 nan 0.000 0.436 143 V N 3.832 124.002 119.914 0.428 0.000 2.709 143 V HA 0.820 4.940 4.120 -0.001 0.000 0.308 143 V C 1.078 177.322 176.094 0.250 0.000 1.062 143 V CA 0.071 62.583 62.300 0.353 0.000 0.901 143 V CB 1.373 33.332 31.823 0.226 0.000 1.003 143 V HN 1.593 nan 8.190 nan 0.000 0.425 144 G N 2.889 111.829 108.800 0.235 0.000 2.390 144 G HA2 0.083 4.042 3.960 -0.001 0.000 0.299 144 G HA3 0.083 4.042 3.960 -0.001 0.000 0.299 144 G C 1.147 176.126 174.900 0.132 0.000 1.002 144 G CA 0.785 46.019 45.100 0.223 0.000 0.979 144 G HN 2.521 nan 8.290 nan 0.000 0.513 145 G N -1.686 107.180 108.800 0.111 0.000 2.179 145 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.257 145 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.257 145 G C 0.228 175.144 174.900 0.027 0.000 1.010 145 G CA 1.293 46.430 45.100 0.063 0.000 0.736 145 G HN 1.049 nan 8.290 nan 0.000 0.513 146 K N -0.869 119.544 120.400 0.022 0.000 2.443 146 K HA 0.695 5.014 4.320 -0.001 0.000 0.251 146 K C -0.703 175.796 176.600 -0.168 0.000 0.972 146 K CA -1.056 55.145 56.287 -0.144 0.000 0.833 146 K CB 2.127 34.406 32.500 -0.368 0.000 1.317 146 K HN 0.035 nan 8.250 nan 0.000 0.441 147 L N 3.081 124.136 121.223 -0.280 0.000 2.307 147 L HA 0.547 4.886 4.340 -0.001 0.000 0.284 147 L C -1.534 175.169 176.870 -0.279 0.000 1.023 147 L CA -0.322 54.441 54.840 -0.127 0.000 0.810 147 L CB 0.450 42.469 42.059 -0.066 0.000 1.231 147 L HN 0.573 nan 8.230 nan 0.000 0.423 148 F N 3.941 124.001 119.950 0.185 0.000 2.577 148 F HA 0.675 5.201 4.527 -0.001 0.000 0.318 148 F C -0.107 175.794 175.800 0.169 0.000 1.065 148 F CA -0.757 57.360 58.000 0.194 0.000 0.929 148 F CB 1.928 41.047 39.000 0.199 0.000 1.237 148 F HN 0.407 nan 8.300 nan 0.000 0.468 149 R N 0.735 121.446 120.500 0.352 0.000 2.561 149 R HA 0.513 4.852 4.340 -0.001 0.000 0.266 149 R C -3.481 172.917 176.300 0.165 0.000 1.091 149 R CA -2.187 54.044 56.100 0.217 0.000 0.927 149 R CB 1.427 31.807 30.300 0.134 0.000 1.240 149 R HN 0.173 nan 8.270 nan 0.000 0.449 150 P HA -0.027 nan 4.420 nan 0.000 0.263 150 P C 0.381 177.651 177.300 -0.051 0.000 1.195 150 P CA 0.017 63.110 63.100 -0.012 0.000 0.762 150 P CB 0.574 32.152 31.700 -0.204 0.000 0.799 151 M N 4.197 123.825 119.600 0.048 0.000 2.279 151 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 151 M C 1.613 177.944 176.300 0.051 0.000 1.062 151 M CA 1.589 56.928 55.300 0.064 0.000 1.099 151 M CB -0.254 32.412 32.600 0.110 0.000 1.394 151 M HN 0.468 nan 8.290 nan 0.000 0.426 152 H N -1.600 117.514 119.070 0.073 0.000 2.547 152 H HA 0.188 4.744 4.556 0.000 0.000 0.266 152 H C -0.223 175.147 175.328 0.070 0.000 0.988 152 H CA 0.039 56.124 56.048 0.062 0.000 1.147 152 H CB -0.625 29.172 29.762 0.057 0.000 1.365 152 H HN 0.209 nan 8.280 nan 0.000 0.589 153 V N 2.839 122.588 119.914 -0.274 0.000 2.383 153 V HA 0.100 4.219 4.120 -0.001 0.000 0.275 153 V C 0.078 176.152 176.094 -0.034 0.000 1.036 153 V CA -0.511 61.705 62.300 -0.140 0.000 0.889 153 V CB 1.552 33.269 31.823 -0.177 0.000 0.985 153 V HN 0.350 nan 8.190 nan 0.000 0.459 154 E N 3.158 123.362 120.200 0.006 0.000 2.266 154 E HA 0.726 5.076 4.350 -0.001 0.000 0.277 154 E C 0.409 177.007 176.600 -0.004 0.000 1.018 154 E CA 0.004 56.408 56.400 0.007 0.000 0.840 154 E CB 1.901 31.613 29.700 0.021 0.000 1.082 154 E HN 0.958 nan 8.360 nan 0.000 0.395 155 G N -0.116 108.678 108.800 -0.009 0.000 2.369 155 G HA2 0.346 4.305 3.960 -0.001 0.000 0.295 155 G HA3 0.346 4.305 3.960 -0.001 0.000 0.295 155 G C -1.511 173.376 174.900 -0.021 0.000 1.298 155 G CA -0.438 44.651 45.100 -0.017 0.000 0.940 155 G HN 0.542 nan 8.290 nan 0.000 0.536 156 K N -0.218 120.166 120.400 -0.027 0.000 2.292 156 K HA 0.827 5.147 4.320 -0.001 0.000 0.257 156 K C 0.366 176.946 176.600 -0.033 0.000 0.940 156 K CA -0.641 55.629 56.287 -0.029 0.000 0.811 156 K CB 1.207 33.690 32.500 -0.028 0.000 1.120 156 K HN 0.963 nan 8.250 nan 0.000 0.428 157 I N 1.661 122.211 120.570 -0.034 0.000 2.752 157 I HA -0.065 4.104 4.170 -0.001 0.000 0.289 157 I C 0.518 176.613 176.117 -0.037 0.000 1.197 157 I CA 0.154 61.434 61.300 -0.032 0.000 1.432 157 I CB 0.928 38.888 38.000 -0.066 0.000 1.359 157 I HN 0.808 nan 8.210 nan 0.000 0.571 158 D N 6.442 126.841 120.400 -0.002 0.000 3.032 158 D HA 0.036 4.675 4.640 -0.001 0.000 0.241 158 D C -0.325 175.981 176.300 0.011 0.000 1.196 158 D CA 0.332 54.338 54.000 0.011 0.000 0.927 158 D CB -0.146 40.675 40.800 0.034 0.000 1.129 158 D HN 0.422 nan 8.370 nan 0.000 0.458 159 N N 1.356 120.014 118.700 -0.071 0.000 2.812 159 N HA -0.022 4.717 4.740 -0.001 0.000 0.262 159 N C 0.038 175.466 175.510 -0.137 0.000 1.241 159 N CA -0.338 52.634 53.050 -0.130 0.000 0.854 159 N CB 1.184 39.457 38.487 -0.357 0.000 1.506 159 N HN -0.074 nan 8.380 nan 0.000 0.576 160 D N 1.809 122.158 120.400 -0.084 0.000 2.204 160 D HA -0.180 4.460 4.640 -0.001 0.000 0.189 160 D C 1.826 178.074 176.300 -0.087 0.000 1.006 160 D CA 1.589 55.546 54.000 -0.071 0.000 0.855 160 D CB 0.127 40.898 40.800 -0.048 0.000 0.946 160 D HN 0.346 nan 8.370 nan 0.000 0.448 161 V N 1.183 121.038 119.914 -0.098 0.000 2.255 161 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 161 V C 2.724 178.746 176.094 -0.120 0.000 1.051 161 V CA 1.467 63.709 62.300 -0.097 0.000 1.018 161 V CB -0.575 31.192 31.823 -0.095 0.000 0.641 161 V HN 0.173 nan 8.190 nan 0.000 0.445 162 L N 0.085 121.199 121.223 -0.182 0.000 2.109 162 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 162 L C 2.628 179.415 176.870 -0.139 0.000 1.086 162 L CA 1.277 56.003 54.840 -0.191 0.000 0.760 162 L CB -0.782 41.081 42.059 -0.328 0.000 0.910 162 L HN 0.325 nan 8.230 nan 0.000 0.437 163 A N 0.000 122.742 122.820 -0.131 0.000 2.178 163 A HA -0.044 4.276 4.320 -0.001 0.000 0.218 163 A C 2.308 179.851 177.584 -0.069 0.000 1.157 163 A CA 1.585 53.569 52.037 -0.089 0.000 0.689 163 A CB -0.458 18.496 19.000 -0.077 0.000 0.787 163 A HN 0.409 nan 8.150 nan 0.000 0.465 164 A N -0.825 121.952 122.820 -0.071 0.000 2.169 164 A HA 0.458 4.777 4.320 -0.001 0.000 0.210 164 A C 0.882 178.432 177.584 -0.057 0.000 1.168 164 A CA -0.317 51.686 52.037 -0.057 0.000 0.813 164 A CB -0.182 18.787 19.000 -0.052 0.000 0.861 164 A HN 0.401 nan 8.150 nan 0.000 0.481 165 L N 0.576 121.760 121.223 -0.066 0.000 2.483 165 L HA 0.266 4.605 4.340 -0.001 0.000 0.275 165 L C 0.913 177.744 176.870 -0.065 0.000 1.220 165 L CA 0.072 54.874 54.840 -0.064 0.000 0.833 165 L CB 0.100 42.117 42.059 -0.071 0.000 1.102 165 L HN 0.308 nan 8.230 nan 0.000 0.490 166 K N 1.518 121.878 120.400 -0.065 0.000 2.248 166 K HA 0.469 4.788 4.320 -0.001 0.000 0.281 166 K C 0.071 176.608 176.600 -0.105 0.000 1.054 166 K CA -0.455 55.788 56.287 -0.074 0.000 0.903 166 K CB 0.653 33.114 32.500 -0.064 0.000 1.077 166 K HN 0.713 nan 8.250 nan 0.000 0.474 167 T N -1.486 112.997 114.554 -0.119 0.000 2.907 167 T HA 0.703 5.053 4.350 -0.001 0.000 0.284 167 T C 0.258 174.806 174.700 -0.252 0.000 1.004 167 T CA -0.150 61.839 62.100 -0.185 0.000 1.063 167 T CB 1.172 69.960 68.868 -0.133 0.000 0.992 167 T HN 0.836 nan 8.240 nan 0.000 0.483 168 K N 2.126 122.237 120.400 -0.483 0.000 2.182 168 K HA 0.521 4.840 4.320 -0.001 0.000 0.262 168 K C -0.111 176.198 176.600 -0.486 0.000 0.957 168 K CA -0.951 55.029 56.287 -0.513 0.000 0.842 168 K CB 0.656 32.736 32.500 -0.700 0.000 1.099 168 K HN 0.802 nan 8.250 nan 0.000 0.438 169 K N 0.450 120.732 120.400 -0.197 0.000 2.174 169 K HA 0.600 4.919 4.320 -0.001 0.000 0.275 169 K C -0.384 176.262 176.600 0.078 0.000 1.015 169 K CA -0.405 55.856 56.287 -0.042 0.000 0.933 169 K CB 1.822 34.313 32.500 -0.014 0.000 1.025 169 K HN 0.737 nan 8.250 nan 0.000 0.463 170 A N 1.871 124.801 122.820 0.184 0.000 3.159 170 A HA 0.132 4.451 4.320 -0.001 0.000 0.330 170 A C 0.859 178.500 177.584 0.096 0.000 1.032 170 A CA -0.598 51.569 52.037 0.217 0.000 0.841 170 A CB 0.023 19.303 19.000 0.467 0.000 1.093 170 A HN 0.757 nan 8.150 nan 0.000 0.478 171 S N 0.338 116.051 115.700 0.023 0.000 2.419 171 S HA -0.179 4.291 4.470 -0.001 0.000 0.235 171 S C 1.906 176.460 174.600 -0.076 0.000 1.019 171 S CA 1.652 59.849 58.200 -0.006 0.000 0.982 171 S CB -0.445 62.746 63.200 -0.014 0.000 0.789 171 S HN 0.973 nan 8.310 nan 0.000 0.490 172 K N 0.338 120.604 120.400 -0.223 0.000 2.283 172 K HA 0.073 4.393 4.320 -0.001 0.000 0.202 172 K C 1.282 177.644 176.600 -0.397 0.000 1.048 172 K CA 1.196 57.248 56.287 -0.391 0.000 0.948 172 K CB -1.021 31.095 32.500 -0.640 0.000 0.742 172 K HN 0.774 nan 8.250 nan 0.000 0.458 173 Y N -0.544 119.772 120.300 0.027 0.000 2.557 173 Y HA 0.231 4.780 4.550 -0.001 0.000 0.247 173 Y C 0.453 176.370 175.900 0.028 0.000 1.164 173 Y CA -1.067 57.033 58.100 -0.000 0.000 1.218 173 Y CB 0.264 38.715 38.460 -0.015 0.000 1.210 173 Y HN 0.445 nan 8.280 nan 0.000 0.529 174 D N 0.720 121.214 120.400 0.158 0.000 2.837 174 D HA -0.206 4.433 4.640 -0.001 0.000 0.230 174 D C -0.931 175.487 176.300 0.197 0.000 1.152 174 D CA 0.713 54.810 54.000 0.162 0.000 0.736 174 D CB -1.084 39.817 40.800 0.168 0.000 1.084 174 D HN 0.332 nan 8.370 nan 0.000 0.429 175 L N -0.034 121.339 121.223 0.249 0.000 2.354 175 L HA 0.586 4.925 4.340 -0.001 0.000 0.269 175 L C 0.376 177.451 176.870 0.341 0.000 1.005 175 L CA -0.903 54.128 54.840 0.317 0.000 0.819 175 L CB 2.114 44.417 42.059 0.406 0.000 1.311 175 L HN -0.041 nan 8.230 nan 0.000 0.423 176 E N 1.252 121.640 120.200 0.312 0.000 2.199 176 E HA 0.537 4.887 4.350 -0.001 0.000 0.269 176 E C -1.838 174.903 176.600 0.235 0.000 0.899 176 E CA -0.523 55.986 56.400 0.183 0.000 0.772 176 E CB 2.112 31.861 29.700 0.082 0.000 1.155 176 E HN 0.419 nan 8.360 nan 0.000 0.408 177 Y N 0.907 121.205 120.300 -0.003 0.000 2.689 177 Y HA 0.888 5.437 4.550 -0.001 0.000 0.333 177 Y C -1.439 174.357 175.900 -0.172 0.000 1.190 177 Y CA -1.084 56.897 58.100 -0.198 0.000 1.063 177 Y CB 1.099 39.329 38.460 -0.383 0.000 1.294 177 Y HN 0.503 nan 8.280 nan 0.000 0.466 178 A N 0.843 123.642 122.820 -0.034 0.000 2.599 178 A HA 0.508 4.828 4.320 -0.001 0.000 0.294 178 A C -2.080 175.487 177.584 -0.028 0.000 1.055 178 A CA -0.968 51.041 52.037 -0.047 0.000 0.683 178 A CB 1.024 19.967 19.000 -0.094 0.000 1.278 178 A HN 0.822 nan 8.150 nan 0.000 0.412 179 D N 0.092 120.490 120.400 -0.003 0.000 2.372 179 D HA 0.377 5.016 4.640 -0.001 0.000 0.243 179 D C -0.118 176.166 176.300 -0.026 0.000 1.121 179 D CA 0.340 54.335 54.000 -0.008 0.000 0.898 179 D CB 1.475 42.281 40.800 0.010 0.000 1.202 179 D HN 0.324 nan 8.370 nan 0.000 0.428 180 V N 3.343 123.245 119.914 -0.020 0.000 2.481 180 V HA 0.324 4.444 4.120 -0.001 0.000 0.286 180 V C -1.885 174.202 176.094 -0.013 0.000 1.042 180 V CA -1.926 60.361 62.300 -0.020 0.000 0.928 180 V CB 1.442 33.262 31.823 -0.005 0.000 0.986 180 V HN 0.566 nan 8.190 nan 0.000 0.462 181 P HA -0.064 nan 4.420 nan 0.000 0.271 181 P C 0.106 177.402 177.300 -0.006 0.000 1.228 181 P CA 0.174 63.265 63.100 -0.014 0.000 0.797 181 P CB 0.625 32.312 31.700 -0.020 0.000 0.914 182 Q N 1.694 121.492 119.800 -0.004 0.000 2.170 182 Q HA -0.189 4.151 4.340 -0.001 0.000 0.203 182 Q C 1.767 177.767 176.000 0.001 0.000 0.976 182 Q CA 2.127 57.930 55.803 0.001 0.000 0.858 182 Q CB -0.811 27.928 28.738 0.000 0.000 0.907 182 Q HN 0.524 nan 8.270 nan 0.000 0.433 183 N N -0.860 117.839 118.700 -0.002 0.000 2.453 183 N HA -0.148 4.592 4.740 -0.001 0.000 0.183 183 N C 1.262 176.772 175.510 0.001 0.000 1.041 183 N CA 1.246 54.295 53.050 -0.002 0.000 0.900 183 N CB -0.212 38.273 38.487 -0.005 0.000 0.961 183 N HN 0.388 nan 8.380 nan 0.000 0.443 184 M N -0.462 119.138 119.600 0.001 0.000 2.414 184 M HA 0.230 4.709 4.480 -0.001 0.000 0.251 184 M C 1.796 178.104 176.300 0.013 0.000 1.116 184 M CA -0.144 55.160 55.300 0.007 0.000 1.056 184 M CB 0.355 32.957 32.600 0.003 0.000 1.388 184 M HN -0.011 nan 8.290 nan 0.000 0.487 185 R N 0.845 121.353 120.500 0.013 0.000 2.119 185 R HA -0.172 4.167 4.340 -0.001 0.000 0.246 185 R C 2.088 178.401 176.300 0.022 0.000 1.146 185 R CA 1.890 58.002 56.100 0.020 0.000 0.962 185 R CB -0.509 29.802 30.300 0.017 0.000 0.863 185 R HN 0.353 nan 8.270 nan 0.000 0.442 186 A N 0.318 123.146 122.820 0.014 0.000 2.167 186 A HA -0.094 4.225 4.320 -0.001 0.000 0.214 186 A C 0.675 178.262 177.584 0.005 0.000 1.151 186 A CA 0.857 52.900 52.037 0.011 0.000 0.735 186 A CB 0.129 19.133 19.000 0.007 0.000 0.802 186 A HN 0.157 nan 8.150 nan 0.000 0.467 187 D N 0.595 120.996 120.400 0.002 0.000 3.018 187 D HA 0.255 4.894 4.640 -0.001 0.000 0.331 187 D C -0.156 176.122 176.300 -0.035 0.000 1.334 187 D CA 0.301 54.289 54.000 -0.019 0.000 0.900 187 D CB -0.015 40.776 40.800 -0.014 0.000 1.059 187 D HN 0.303 nan 8.370 nan 0.000 0.498 188 T N -2.471 112.071 114.554 -0.019 0.000 2.906 188 T HA 0.485 4.834 4.350 -0.001 0.000 0.295 188 T C 0.092 174.816 174.700 0.039 0.000 1.061 188 T CA -0.835 61.261 62.100 -0.007 0.000 1.000 188 T CB 0.643 69.561 68.868 0.082 0.000 1.103 188 T HN -0.139 nan 8.240 nan 0.000 0.486 189 F N 1.637 121.643 119.950 0.094 0.000 2.629 189 F HA 0.441 4.968 4.527 -0.001 0.000 0.369 189 F C 1.401 177.251 175.800 0.083 0.000 1.125 189 F CA 0.349 58.397 58.000 0.080 0.000 1.330 189 F CB 0.004 39.057 39.000 0.087 0.000 1.071 189 F HN 0.990 nan 8.300 nan 0.000 0.595 190 K N 3.958 124.529 120.400 0.286 0.000 2.087 190 K HA 0.625 4.944 4.320 -0.001 0.000 0.255 190 K C -1.142 175.536 176.600 0.129 0.000 0.988 190 K CA -0.364 56.006 56.287 0.138 0.000 0.915 190 K CB 0.830 33.360 32.500 0.049 0.000 1.043 190 K HN 0.740 nan 8.250 nan 0.000 0.457 191 Y N -2.224 118.013 120.300 -0.106 0.000 2.634 191 Y HA 0.842 5.392 4.550 -0.001 0.000 0.340 191 Y C -0.085 175.727 175.900 -0.147 0.000 1.058 191 Y CA -0.826 57.149 58.100 -0.209 0.000 1.081 191 Y CB 1.756 39.897 38.460 -0.532 0.000 1.295 191 Y HN 0.758 nan 8.280 nan 0.000 0.487 192 T N -0.459 114.088 114.554 -0.012 0.000 2.802 192 T HA 0.217 4.567 4.350 -0.001 0.000 0.311 192 T C -0.360 174.444 174.700 0.174 0.000 1.405 192 T CA -0.241 61.846 62.100 -0.023 0.000 1.016 192 T CB 0.822 69.642 68.868 -0.080 0.000 1.352 192 T HN 1.051 nan 8.240 nan 0.000 0.498 193 H N 0.904 120.035 119.070 0.103 0.000 2.595 193 H HA 0.344 4.899 4.556 -0.001 0.000 0.265 193 H C -0.052 175.311 175.328 0.059 0.000 0.953 193 H CA -0.098 56.033 56.048 0.139 0.000 1.197 193 H CB 0.081 29.920 29.762 0.129 0.000 1.438 193 H HN 0.611 nan 8.280 nan 0.000 0.531 194 E N 2.210 122.007 120.200 -0.672 0.000 2.463 194 E HA 0.049 4.398 4.350 -0.001 0.000 0.248 194 E C -0.604 175.902 176.600 -0.155 0.000 1.106 194 E CA 0.287 56.417 56.400 -0.450 0.000 0.946 194 E CB 0.423 29.919 29.700 -0.339 0.000 0.971 194 E HN 0.263 nan 8.360 nan 0.000 0.478 195 K N 4.014 124.344 120.400 -0.116 0.000 2.877 195 K HA 0.196 4.515 4.320 -0.001 0.000 0.176 195 K C -2.412 174.254 176.600 0.111 0.000 1.075 195 K CA -1.380 54.831 56.287 -0.127 0.000 0.939 195 K CB 0.902 33.090 32.500 -0.522 0.000 1.237 195 K HN 0.355 nan 8.250 nan 0.000 0.607 196 P HA 0.002 nan 4.420 nan 0.000 0.272 196 P C -0.501 176.955 177.300 0.260 0.000 1.223 196 P CA -0.293 62.903 63.100 0.161 0.000 0.784 196 P CB 0.811 32.567 31.700 0.092 0.000 0.923 197 Q N 0.191 120.079 119.800 0.146 0.000 2.395 197 Q HA 0.420 4.759 4.340 -0.001 0.000 0.271 197 Q C 0.871 176.903 176.000 0.054 0.000 1.026 197 Q CA 0.945 56.799 55.803 0.086 0.000 0.900 197 Q CB 0.273 28.972 28.738 -0.064 0.000 1.266 197 Q HN 0.862 nan 8.270 nan 0.000 0.430 198 G N 0.525 109.316 108.800 -0.014 0.000 2.295 198 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.155 198 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.155 198 G C -1.973 172.731 174.900 -0.327 0.000 1.307 198 G CA -0.875 44.137 45.100 -0.147 0.000 1.140 198 G HN 0.475 nan 8.290 nan 0.000 0.470 199 Y N -0.515 119.751 120.300 -0.057 0.000 2.549 199 Y HA 0.843 5.392 4.550 -0.001 0.000 0.339 199 Y C -0.134 175.559 175.900 -0.345 0.000 1.053 199 Y CA -0.504 57.587 58.100 -0.014 0.000 1.105 199 Y CB 2.136 40.597 38.460 0.001 0.000 1.258 199 Y HN 0.623 nan 8.280 nan 0.000 0.478 200 Y N -0.736 119.727 120.300 0.272 0.000 2.818 200 Y HA 0.639 5.188 4.550 -0.001 0.000 0.322 200 Y C -0.424 175.580 175.900 0.173 0.000 1.323 200 Y CA -1.195 57.009 58.100 0.174 0.000 1.090 200 Y CB 1.904 40.446 38.460 0.136 0.000 1.328 200 Y HN 0.473 nan 8.280 nan 0.000 0.482 201 S N 0.730 116.604 115.700 0.289 0.000 2.595 201 S HA 0.824 5.294 4.470 -0.001 0.000 0.281 201 S C -1.812 172.982 174.600 0.323 0.000 1.117 201 S CA -0.634 57.730 58.200 0.273 0.000 0.873 201 S CB 2.347 65.659 63.200 0.186 0.000 1.108 201 S HN 0.923 nan 8.310 nan 0.000 0.477 202 W N 1.632 122.965 121.300 0.054 0.000 3.018 202 W HA 0.490 5.149 4.660 -0.001 0.000 0.352 202 W C 0.641 177.163 176.519 0.006 0.000 1.230 202 W CA -0.999 56.361 57.345 0.024 0.000 1.162 202 W CB -0.318 29.167 29.460 0.041 0.000 1.483 202 W HN 0.879 nan 8.180 nan 0.000 0.584 203 H N 0.310 119.189 119.070 -0.318 0.000 2.362 203 H HA -0.226 4.329 4.556 -0.001 0.000 0.294 203 H C 1.662 176.513 175.328 -0.796 0.000 1.113 203 H CA 3.130 58.805 56.048 -0.623 0.000 1.253 203 H CB -0.055 29.203 29.762 -0.841 0.000 1.363 203 H HN 0.377 nan 8.280 nan 0.000 0.494 204 H N -0.779 117.640 119.070 -1.085 0.000 2.539 204 H HA 0.299 4.855 4.556 -0.001 0.000 0.267 204 H C 1.251 176.487 175.328 -0.154 0.000 0.982 204 H CA 0.693 56.336 56.048 -0.674 0.000 1.146 204 H CB 0.251 29.587 29.762 -0.710 0.000 1.382 204 H HN 0.589 nan 8.280 nan 0.000 0.577 205 G N 0.047 108.914 108.800 0.111 0.000 2.236 205 G HA2 0.096 4.056 3.960 -0.001 0.000 0.231 205 G HA3 0.096 4.056 3.960 -0.001 0.000 0.231 205 G C -1.142 174.001 174.900 0.406 0.000 1.334 205 G CA -0.457 44.791 45.100 0.247 0.000 1.137 205 G HN 0.417 nan 8.290 nan 0.000 0.482 206 A N -0.787 122.206 122.820 0.288 0.000 2.401 206 A HA 0.667 4.986 4.320 -0.001 0.000 0.259 206 A C 0.068 177.849 177.584 0.328 0.000 1.103 206 A CA 0.186 52.389 52.037 0.277 0.000 0.789 206 A CB 0.837 19.918 19.000 0.134 0.000 1.035 206 A HN 1.740 nan 8.150 nan 0.000 0.491 207 V N 3.401 123.514 119.914 0.331 0.000 2.444 207 V HA 0.316 4.435 4.120 -0.001 0.000 0.294 207 V C 0.101 176.421 176.094 0.377 0.000 1.022 207 V CA -0.541 61.894 62.300 0.225 0.000 0.850 207 V CB 1.259 33.087 31.823 0.008 0.000 0.992 207 V HN 1.014 nan 8.190 nan 0.000 0.426 208 Q N 3.092 123.042 119.800 0.250 0.000 2.259 208 Q HA 0.407 4.746 4.340 -0.001 0.000 0.249 208 Q C -1.845 174.209 176.000 0.090 0.000 0.914 208 Q CA -0.529 55.258 55.803 -0.028 0.000 0.904 208 Q CB 1.363 29.998 28.738 -0.172 0.000 1.213 208 Q HN 0.729 nan 8.270 nan 0.000 0.428 209 Y N 2.811 123.027 120.300 -0.140 0.000 2.326 209 Y HA 0.390 4.939 4.550 -0.001 0.000 0.329 209 Y C -1.431 174.289 175.900 -0.300 0.000 0.973 209 Y CA -0.669 57.231 58.100 -0.332 0.000 1.162 209 Y CB 1.391 39.599 38.460 -0.421 0.000 1.147 209 Y HN 0.752 nan 8.280 nan 0.000 0.456 210 E N 5.335 125.048 120.200 -0.813 0.000 2.321 210 E HA 0.259 4.608 4.350 -0.001 0.000 0.281 210 E C -0.908 175.291 176.600 -0.667 0.000 0.910 210 E CA -0.485 55.549 56.400 -0.610 0.000 0.770 210 E CB 0.927 30.419 29.700 -0.346 0.000 1.225 210 E HN 0.767 nan 8.360 nan 0.000 0.417 211 N N 3.003 121.368 118.700 -0.558 0.000 2.725 211 N HA -0.234 4.505 4.740 -0.001 0.000 0.251 211 N C 0.481 175.660 175.510 -0.552 0.000 1.031 211 N CA 1.385 54.169 53.050 -0.442 0.000 0.720 211 N CB -0.950 37.358 38.487 -0.298 0.000 0.930 211 N HN 1.030 nan 8.380 nan 0.000 0.543 212 G N -0.363 107.967 108.800 -0.782 0.000 2.166 212 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.260 212 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.260 212 G C 0.045 174.506 174.900 -0.731 0.000 0.986 212 G CA 0.995 45.707 45.100 -0.646 0.000 0.683 212 G HN 0.635 nan 8.290 nan 0.000 0.527 213 R N -1.016 118.965 120.500 -0.866 0.000 2.575 213 R HA 0.589 4.928 4.340 -0.001 0.000 0.293 213 R C -1.013 175.043 176.300 -0.407 0.000 0.983 213 R CA -0.887 54.881 56.100 -0.553 0.000 0.887 213 R CB 1.214 31.279 30.300 -0.391 0.000 1.184 213 R HN 0.041 nan 8.270 nan 0.000 0.445 214 F N 1.649 121.597 119.950 -0.004 0.000 2.420 214 F HA 0.310 4.836 4.527 -0.002 0.000 0.352 214 F C 1.003 176.770 175.800 -0.054 0.000 1.108 214 F CA -0.003 58.009 58.000 0.019 0.000 1.162 214 F CB 1.674 40.649 39.000 -0.042 0.000 1.118 214 F HN 0.449 nan 8.300 nan 0.000 0.510 215 T N 0.873 115.498 114.554 0.119 0.000 2.906 215 T HA 0.846 5.196 4.350 -0.001 0.000 0.295 215 T C -0.623 174.123 174.700 0.078 0.000 1.061 215 T CA -0.831 61.310 62.100 0.068 0.000 1.000 215 T CB 1.552 70.442 68.868 0.036 0.000 1.103 215 T HN 0.563 nan 8.240 nan 0.000 0.486 216 V N -2.346 117.620 119.914 0.086 0.000 3.158 216 V HA 0.878 4.998 4.120 -0.001 0.000 0.311 216 V C -3.218 172.972 176.094 0.161 0.000 1.181 216 V CA -3.301 59.078 62.300 0.131 0.000 1.054 216 V CB 1.274 33.178 31.823 0.135 0.000 1.085 216 V HN 0.738 nan 8.190 nan 0.000 0.446 217 P HA 0.224 nan 4.420 nan 0.000 0.271 217 P C -0.751 176.631 177.300 0.137 0.000 1.218 217 P CA -0.236 62.950 63.100 0.143 0.000 0.780 217 P CB 0.371 32.150 31.700 0.132 0.000 0.901 218 K N 1.886 122.351 120.400 0.109 0.000 2.485 218 K HA 0.200 4.519 4.320 -0.001 0.000 0.277 218 K C 1.106 177.756 176.600 0.084 0.000 0.990 218 K CA 1.049 57.396 56.287 0.101 0.000 0.994 218 K CB -0.632 31.915 32.500 0.078 0.000 0.906 218 K HN 0.761 nan 8.250 nan 0.000 0.488 219 G N 1.612 110.459 108.800 0.078 0.000 2.175 219 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.244 219 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.244 219 G C -0.355 174.548 174.900 0.005 0.000 0.982 219 G CA 0.093 45.215 45.100 0.036 0.000 0.641 219 G HN 0.512 nan 8.290 nan 0.000 0.527 220 V N 0.531 120.476 119.914 0.052 0.000 2.513 220 V HA 0.864 4.983 4.120 -0.001 0.000 0.299 220 V C 0.836 176.959 176.094 0.048 0.000 1.035 220 V CA 0.252 62.566 62.300 0.024 0.000 0.889 220 V CB 1.140 33.076 31.823 0.189 0.000 0.988 220 V HN 2.061 nan 8.190 nan 0.000 0.440 221 G N 3.030 111.687 108.800 -0.238 0.000 3.019 221 G HA2 0.483 4.442 3.960 -0.001 0.000 0.686 221 G HA3 0.483 4.442 3.960 -0.001 0.000 0.686 221 G C -0.521 173.730 174.900 -1.082 0.000 1.056 221 G CA 0.075 44.900 45.100 -0.458 0.000 0.774 221 G HN 1.973 nan 8.290 nan 0.000 0.583 222 A N 1.868 123.747 122.820 -1.568 0.000 2.511 222 A HA 0.866 5.186 4.320 -0.001 0.000 0.293 222 A C 0.126 177.022 177.584 -1.147 0.000 1.098 222 A CA 0.181 51.387 52.037 -1.385 0.000 0.643 222 A CB 0.706 19.380 19.000 -0.543 0.000 1.302 222 A HN 1.702 nan 8.150 nan 0.000 0.446 223 K N -0.296 119.789 120.400 -0.526 0.000 2.530 223 K HA 0.325 4.645 4.320 -0.001 0.000 0.280 223 K C 1.195 177.788 176.600 -0.011 0.000 1.004 223 K CA 2.020 58.290 56.287 -0.029 0.000 1.071 223 K CB -0.075 32.478 32.500 0.089 0.000 0.876 223 K HN 2.120 nan 8.250 nan 0.000 0.487 224 G N 3.486 112.372 108.800 0.143 0.000 2.253 224 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.209 224 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.209 224 G C 0.412 175.491 174.900 0.298 0.000 0.997 224 G CA 0.176 45.381 45.100 0.175 0.000 0.640 224 G HN 0.738 nan 8.290 nan 0.000 0.496 225 D N 1.176 121.717 120.400 0.235 0.000 2.354 225 D HA 0.155 4.794 4.640 -0.001 0.000 0.209 225 D C 1.777 178.366 176.300 0.482 0.000 1.015 225 D CA 0.964 55.149 54.000 0.307 0.000 0.867 225 D CB 0.316 41.271 40.800 0.259 0.000 0.933 225 D HN 0.668 nan 8.370 nan 0.000 0.520 226 S N -0.535 115.481 115.700 0.528 0.000 2.549 226 S HA 0.337 4.807 4.470 -0.001 0.000 0.286 226 S C 1.365 176.174 174.600 0.348 0.000 1.314 226 S CA 0.465 58.939 58.200 0.456 0.000 1.062 226 S CB 1.487 64.956 63.200 0.449 0.000 0.865 226 S HN 0.353 nan 8.310 nan 0.000 0.498 227 G N 3.316 112.287 108.800 0.285 0.000 2.284 227 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 227 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 227 G C 0.162 175.208 174.900 0.244 0.000 1.009 227 G CA -0.267 44.991 45.100 0.264 0.000 0.625 227 G HN 0.857 nan 8.290 nan 0.000 0.501 228 R N 2.189 122.824 120.500 0.225 0.000 2.623 228 R HA 0.401 4.741 4.340 -0.001 0.000 0.271 228 R C -2.150 174.237 176.300 0.145 0.000 1.043 228 R CA -0.460 55.720 56.100 0.133 0.000 1.083 228 R CB 0.597 30.969 30.300 0.119 0.000 0.974 228 R HN 0.289 nan 8.270 nan 0.000 0.436 229 P HA 0.307 nan 4.420 nan 0.000 0.287 229 P C -0.691 176.585 177.300 -0.040 0.000 1.279 229 P CA -0.436 62.633 63.100 -0.052 0.000 0.867 229 P CB 1.245 32.806 31.700 -0.231 0.000 1.127 230 I N 1.758 122.236 120.570 -0.153 0.000 2.378 230 I HA 0.368 4.538 4.170 -0.001 0.000 0.291 230 I C 0.118 176.158 176.117 -0.129 0.000 0.992 230 I CA -0.863 60.344 61.300 -0.155 0.000 1.154 230 I CB 1.327 39.050 38.000 -0.462 0.000 1.315 230 I HN 0.086 nan 8.210 nan 0.000 0.448 231 L N 4.875 126.098 121.223 -0.000 0.000 2.330 231 L HA 0.523 4.862 4.340 -0.001 0.000 0.271 231 L C -0.571 176.429 176.870 0.217 0.000 1.013 231 L CA -1.040 53.822 54.840 0.037 0.000 0.816 231 L CB 1.664 43.716 42.059 -0.012 0.000 1.287 231 L HN 0.556 nan 8.230 nan 0.000 0.435 232 D N -0.314 120.220 120.400 0.224 0.000 2.432 232 D HA 0.104 4.743 4.640 -0.001 0.000 0.258 232 D C 0.447 176.789 176.300 0.071 0.000 1.146 232 D CA -0.611 53.523 54.000 0.223 0.000 1.015 232 D CB 0.437 41.388 40.800 0.250 0.000 1.107 232 D HN 0.280 nan 8.370 nan 0.000 0.529 233 N N -0.488 118.209 118.700 -0.005 0.000 2.272 233 N HA -0.150 4.589 4.740 -0.001 0.000 0.185 233 N C 1.235 176.759 175.510 0.024 0.000 1.014 233 N CA 0.874 53.925 53.050 0.002 0.000 0.870 233 N CB -0.227 38.245 38.487 -0.025 0.000 0.975 233 N HN 0.532 nan 8.380 nan 0.000 0.433 234 Q N -0.788 119.029 119.800 0.029 0.000 2.482 234 Q HA 0.156 4.496 4.340 -0.001 0.000 0.209 234 Q C 0.834 176.867 176.000 0.055 0.000 0.961 234 Q CA 0.472 56.295 55.803 0.033 0.000 0.945 234 Q CB 0.256 29.008 28.738 0.024 0.000 1.012 234 Q HN 0.440 nan 8.270 nan 0.000 0.515 235 G N 1.267 110.110 108.800 0.071 0.000 2.176 235 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.253 235 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.253 235 G C -0.045 174.921 174.900 0.110 0.000 0.979 235 G CA -0.242 44.922 45.100 0.106 0.000 0.641 235 G HN 0.233 nan 8.290 nan 0.000 0.530 236 R N -0.155 120.387 120.500 0.069 0.000 2.490 236 R HA 0.519 4.858 4.340 -0.001 0.000 0.278 236 R C 0.324 176.617 176.300 -0.012 0.000 1.069 236 R CA -0.597 55.531 56.100 0.046 0.000 1.080 236 R CB 1.570 31.885 30.300 0.025 0.000 1.030 236 R HN 0.059 nan 8.270 nan 0.000 0.491 237 V N 3.716 123.596 119.914 -0.058 0.000 2.508 237 V HA -0.005 4.114 4.120 -0.001 0.000 0.281 237 V C 1.176 177.287 176.094 0.027 0.000 1.041 237 V CA 0.108 62.342 62.300 -0.111 0.000 1.016 237 V CB 1.302 33.032 31.823 -0.155 0.000 0.984 237 V HN 0.768 nan 8.190 nan 0.000 0.478 238 V N 1.753 121.657 119.914 -0.015 0.000 3.605 238 V HA 0.826 4.945 4.120 -0.001 0.000 0.284 238 V C 0.467 176.561 176.094 -0.000 0.000 1.386 238 V CA 0.565 62.876 62.300 0.017 0.000 1.053 238 V CB -0.155 31.568 31.823 -0.167 0.000 0.857 238 V HN 1.038 nan 8.190 nan 0.000 0.436 239 A N -0.094 122.672 122.820 -0.089 0.000 2.569 239 A HA 0.771 5.090 4.320 -0.001 0.000 0.292 239 A C -1.566 175.890 177.584 -0.214 0.000 1.032 239 A CA -0.518 51.370 52.037 -0.247 0.000 0.669 239 A CB 0.924 19.562 19.000 -0.603 0.000 1.290 239 A HN 0.237 nan 8.150 nan 0.000 0.422 240 I N 1.165 121.603 120.570 -0.219 0.000 2.465 240 I HA 0.433 4.602 4.170 -0.001 0.000 0.291 240 I C -0.390 175.668 176.117 -0.099 0.000 1.014 240 I CA -1.115 60.118 61.300 -0.112 0.000 1.093 240 I CB 2.022 39.978 38.000 -0.074 0.000 1.267 240 I HN 0.423 nan 8.210 nan 0.000 0.431 241 V N 6.942 126.854 119.914 -0.002 0.000 2.614 241 V HA 0.178 4.297 4.120 -0.001 0.000 0.291 241 V C 0.801 176.976 176.094 0.133 0.000 1.049 241 V CA 0.107 62.439 62.300 0.053 0.000 1.038 241 V CB 1.462 33.407 31.823 0.204 0.000 0.980 241 V HN 0.666 nan 8.190 nan 0.000 0.481 242 L N 2.942 124.211 121.223 0.076 0.000 2.803 242 L HA 0.578 4.918 4.340 -0.001 0.000 0.246 242 L C 0.916 177.828 176.870 0.071 0.000 1.100 242 L CA 0.709 55.640 54.840 0.151 0.000 0.919 242 L CB 0.735 42.847 42.059 0.089 0.000 1.285 242 L HN 0.862 nan 8.230 nan 0.000 0.522 243 G N -0.978 107.670 108.800 -0.252 0.000 2.340 243 G HA2 0.518 4.478 3.960 -0.001 0.000 0.299 243 G HA3 0.518 4.478 3.960 -0.001 0.000 0.299 243 G C -1.546 172.493 174.900 -1.435 0.000 1.291 243 G CA 0.055 44.631 45.100 -0.874 0.000 0.841 243 G HN 0.103 nan 8.290 nan 0.000 0.500 244 G N -2.365 105.395 108.800 -1.734 0.000 2.550 244 G HA2 0.791 4.751 3.960 -0.001 0.000 0.293 244 G HA3 0.791 4.751 3.960 -0.001 0.000 0.293 244 G C -1.848 172.812 174.900 -0.400 0.000 1.402 244 G CA 0.296 44.788 45.100 -1.014 0.000 0.784 244 G HN 1.951 nan 8.290 nan 0.000 0.482 245 V N -0.098 119.752 119.914 -0.107 0.000 2.950 245 V HA 0.522 4.642 4.120 -0.001 0.000 0.295 245 V C -1.593 174.542 176.094 0.068 0.000 1.297 245 V CA -1.161 61.148 62.300 0.015 0.000 0.962 245 V CB 2.082 33.882 31.823 -0.039 0.000 1.081 245 V HN 0.781 nan 8.190 nan 0.000 0.432 246 N N 4.358 123.116 118.700 0.098 0.000 2.513 246 N HA 0.370 5.109 4.740 -0.001 0.000 0.268 246 N C -0.638 174.904 175.510 0.054 0.000 1.180 246 N CA 0.151 53.254 53.050 0.088 0.000 0.948 246 N CB 0.981 39.522 38.487 0.090 0.000 1.083 246 N HN 0.741 nan 8.380 nan 0.000 0.455 247 E N 0.881 121.110 120.200 0.050 0.000 2.580 247 E HA 0.374 4.724 4.350 -0.001 0.000 0.248 247 E C 0.603 177.223 176.600 0.034 0.000 1.018 247 E CA -0.672 55.748 56.400 0.033 0.000 0.775 247 E CB 0.841 30.556 29.700 0.025 0.000 1.378 247 E HN 0.773 nan 8.360 nan 0.000 0.401 248 G N 2.522 111.341 108.800 0.032 0.000 2.543 248 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.286 248 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.286 248 G C 0.937 175.861 174.900 0.039 0.000 1.153 248 G CA 0.383 45.501 45.100 0.030 0.000 0.968 248 G HN 0.684 nan 8.290 nan 0.000 0.544 249 S N 0.925 116.649 115.700 0.039 0.000 2.575 249 S HA 0.440 4.909 4.470 -0.001 0.000 0.215 249 S C 0.988 175.625 174.600 0.061 0.000 0.966 249 S CA 0.760 58.988 58.200 0.047 0.000 0.911 249 S CB 0.183 63.408 63.200 0.042 0.000 0.780 249 S HN 0.737 nan 8.310 nan 0.000 0.514 250 R N 0.263 120.800 120.500 0.062 0.000 2.919 250 R HA 0.603 4.942 4.340 -0.001 0.000 0.260 250 R C -1.090 175.263 176.300 0.087 0.000 1.067 250 R CA -0.528 55.617 56.100 0.075 0.000 1.003 250 R CB 1.315 31.650 30.300 0.058 0.000 1.192 250 R HN 0.075 nan 8.270 nan 0.000 0.488 251 T N 0.902 115.521 114.554 0.108 0.000 2.847 251 T HA 0.398 4.747 4.350 -0.001 0.000 0.291 251 T C -0.514 174.240 174.700 0.091 0.000 0.998 251 T CA -0.551 61.627 62.100 0.130 0.000 0.967 251 T CB 1.546 70.553 68.868 0.233 0.000 0.954 251 T HN 0.650 nan 8.240 nan 0.000 0.441 252 A N 4.455 127.306 122.820 0.051 0.000 2.409 252 A HA 0.678 4.997 4.320 -0.001 0.000 0.262 252 A C 0.025 177.597 177.584 -0.019 0.000 1.113 252 A CA -0.432 51.627 52.037 0.037 0.000 0.790 252 A CB 0.040 19.070 19.000 0.049 0.000 1.046 252 A HN 0.851 nan 8.150 nan 0.000 0.496 253 L N 1.965 123.191 121.223 0.005 0.000 2.343 253 L HA 0.478 4.817 4.340 -0.001 0.000 0.275 253 L C 0.794 177.646 176.870 -0.030 0.000 1.056 253 L CA -0.470 54.312 54.840 -0.096 0.000 0.804 253 L CB 1.704 43.706 42.059 -0.094 0.000 1.203 253 L HN 0.695 nan 8.230 nan 0.000 0.440 254 S N 1.973 117.565 115.700 -0.180 0.000 2.525 254 S HA 0.727 5.196 4.470 -0.001 0.000 0.278 254 S C -0.502 174.054 174.600 -0.073 0.000 1.234 254 S CA -0.544 57.574 58.200 -0.135 0.000 1.058 254 S CB 0.996 64.055 63.200 -0.234 0.000 0.983 254 S HN 0.493 nan 8.310 nan 0.000 0.495 255 V N 1.950 121.858 119.914 -0.010 0.000 3.226 255 V HA 0.803 4.922 4.120 -0.001 0.000 0.304 255 V C -1.375 174.651 176.094 -0.112 0.000 1.336 255 V CA -0.874 61.387 62.300 -0.065 0.000 1.066 255 V CB 1.515 33.290 31.823 -0.080 0.000 1.087 255 V HN 0.564 nan 8.190 nan 0.000 0.451 256 V N 2.617 122.376 119.914 -0.258 0.000 2.448 256 V HA 0.712 4.832 4.120 -0.001 0.000 0.295 256 V C 0.023 175.660 176.094 -0.761 0.000 1.025 256 V CA -0.191 61.822 62.300 -0.479 0.000 0.859 256 V CB 1.273 32.774 31.823 -0.536 0.000 0.988 256 V HN 0.979 nan 8.190 nan 0.000 0.431 257 M N 2.962 122.067 119.600 -0.824 0.000 2.812 257 M HA 0.677 5.157 4.480 -0.001 0.000 0.285 257 M C -1.519 174.170 176.300 -1.019 0.000 1.216 257 M CA -0.663 54.177 55.300 -0.766 0.000 0.749 257 M CB 2.636 35.100 32.600 -0.226 0.000 1.756 257 M HN 0.418 nan 8.290 nan 0.000 0.439 258 W N 1.773 123.038 121.300 -0.058 0.000 2.839 258 W HA 0.342 5.002 4.660 0.000 0.000 0.334 258 W C -0.966 175.593 176.519 0.066 0.000 1.064 258 W CA -0.901 56.435 57.345 -0.015 0.000 1.236 258 W CB 1.663 31.158 29.460 0.057 0.000 1.405 258 W HN 0.726 nan 8.180 nan 0.000 0.478 259 N N 0.152 118.972 118.700 0.201 0.000 2.476 259 N HA 0.100 4.840 4.740 -0.001 0.000 0.287 259 N C 1.035 176.568 175.510 0.038 0.000 1.262 259 N CA -0.244 52.891 53.050 0.141 0.000 0.980 259 N CB 0.425 38.948 38.487 0.060 0.000 1.163 259 N HN 0.321 nan 8.380 nan 0.000 0.592 260 E N -1.201 118.909 120.200 -0.150 0.000 2.130 260 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 260 E C 1.621 178.056 176.600 -0.274 0.000 0.998 260 E CA 2.492 58.574 56.400 -0.530 0.000 0.806 260 E CB -1.279 28.237 29.700 -0.306 0.000 0.738 260 E HN 0.796 nan 8.360 nan 0.000 0.459 261 K N 0.961 121.303 120.400 -0.096 0.000 2.365 261 K HA 0.141 4.460 4.320 -0.001 0.000 0.199 261 K C 1.775 178.385 176.600 0.018 0.000 1.045 261 K CA 1.416 57.682 56.287 -0.033 0.000 0.962 261 K CB -0.607 31.893 32.500 -0.001 0.000 0.759 261 K HN 0.475 nan 8.250 nan 0.000 0.469 262 G N -1.377 107.464 108.800 0.068 0.000 2.184 262 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.206 262 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.206 262 G C 0.177 175.200 174.900 0.204 0.000 0.995 262 G CA -0.035 45.163 45.100 0.164 0.000 0.651 262 G HN 0.653 nan 8.290 nan 0.000 0.511 263 V N 2.500 122.495 119.914 0.134 0.000 2.479 263 V HA 0.362 4.481 4.120 -0.001 0.000 0.281 263 V C 1.166 177.267 176.094 0.012 0.000 1.031 263 V CA 0.653 63.007 62.300 0.089 0.000 1.038 263 V CB 1.007 32.867 31.823 0.061 0.000 0.981 263 V HN 0.335 nan 8.190 nan 0.000 0.478 264 T N 5.697 120.168 114.554 -0.139 0.000 2.834 264 T HA 0.358 4.707 4.350 -0.001 0.000 0.298 264 T C -0.044 174.249 174.700 -0.679 0.000 0.966 264 T CA -0.017 61.686 62.100 -0.662 0.000 1.141 264 T CB 0.819 69.079 68.868 -1.014 0.000 0.905 264 T HN 0.410 nan 8.240 nan 0.000 0.535 265 V N 3.909 123.464 119.914 -0.598 0.000 2.769 265 V HA 0.571 4.690 4.120 -0.001 0.000 0.312 265 V C -0.041 175.901 176.094 -0.253 0.000 1.061 265 V CA -0.944 61.200 62.300 -0.260 0.000 0.931 265 V CB 2.210 33.957 31.823 -0.126 0.000 1.010 265 V HN 0.740 nan 8.190 nan 0.000 0.433 266 K N 2.856 123.247 120.400 -0.014 0.000 2.324 266 K HA 0.566 4.885 4.320 -0.001 0.000 0.253 266 K C -2.131 174.510 176.600 0.067 0.000 0.932 266 K CA -0.609 55.685 56.287 0.011 0.000 0.799 266 K CB 1.964 34.534 32.500 0.117 0.000 1.154 266 K HN 0.675 nan 8.250 nan 0.000 0.425 267 Y N 1.692 121.960 120.300 -0.054 0.000 2.391 267 Y HA 0.396 4.945 4.550 -0.001 0.000 0.341 267 Y C -1.477 174.392 175.900 -0.052 0.000 0.965 267 Y CA -0.324 57.752 58.100 -0.040 0.000 1.067 267 Y CB 2.274 40.719 38.460 -0.024 0.000 1.199 267 Y HN 0.529 nan 8.280 nan 0.000 0.450 268 T N 8.548 122.522 114.554 -0.966 0.000 2.906 268 T HA 0.357 4.706 4.350 -0.001 0.000 0.302 268 T C -2.796 171.397 174.700 -0.845 0.000 1.002 268 T CA -1.289 60.389 62.100 -0.704 0.000 0.988 268 T CB 1.351 69.997 68.868 -0.369 0.000 0.972 268 T HN 0.415 nan 8.240 nan 0.000 0.447 269 P HA 0.086 nan 4.420 nan 0.000 0.267 269 P C 0.103 177.280 177.300 -0.206 0.000 1.200 269 P CA -0.387 62.542 63.100 -0.285 0.000 0.772 269 P CB 0.527 32.176 31.700 -0.085 0.000 0.855 270 E N 2.601 122.731 120.200 -0.116 0.000 2.452 270 E HA -0.112 4.238 4.350 -0.001 0.000 0.261 270 E C 0.098 176.652 176.600 -0.077 0.000 0.987 270 E CA 0.028 56.376 56.400 -0.087 0.000 0.926 270 E CB -0.218 29.455 29.700 -0.044 0.000 0.934 270 E HN 0.352 nan 8.360 nan 0.000 0.452 271 N N 1.520 120.174 118.700 -0.076 0.000 2.741 271 N HA -0.230 4.510 4.740 -0.001 0.000 0.251 271 N C -0.374 175.088 175.510 -0.081 0.000 1.112 271 N CA 0.888 53.900 53.050 -0.062 0.000 0.750 271 N CB -2.227 36.238 38.487 -0.036 0.000 1.119 271 N HN 0.457 nan 8.380 nan 0.000 0.561 272 C N 1.118 120.343 119.300 -0.125 0.000 2.727 272 C HA 0.137 4.596 4.460 -0.001 0.000 0.401 272 C C 0.791 175.682 174.990 -0.164 0.000 1.294 272 C CA -0.016 58.898 59.018 -0.173 0.000 2.134 272 C CB -0.038 27.560 27.740 -0.236 0.000 2.724 272 C HN 0.278 nan 8.230 nan 0.000 0.677 273 E N 2.342 122.415 120.200 -0.211 0.000 2.248 273 E HA 0.274 4.623 4.350 -0.001 0.000 0.267 273 E C -1.113 175.328 176.600 -0.266 0.000 0.877 273 E CA -0.403 55.908 56.400 -0.149 0.000 0.759 273 E CB 1.499 31.200 29.700 0.001 0.000 1.182 273 E HN 0.668 nan 8.360 nan 0.000 0.418 274 Q N 1.554 121.235 119.800 -0.198 0.000 2.314 274 Q HA 0.150 4.489 4.340 -0.001 0.000 0.258 274 Q C -0.634 175.432 176.000 0.111 0.000 0.954 274 Q CA -0.031 55.609 55.803 -0.272 0.000 0.890 274 Q CB 1.048 29.413 28.738 -0.621 0.000 1.210 274 Q HN 0.356 nan 8.270 nan 0.000 0.410 275 W N 0.000 121.378 121.300 0.131 0.000 2.388 275 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 275 W CA 0.000 57.472 57.345 0.212 0.000 1.226 275 W CB 0.000 29.582 29.460 0.204 0.000 1.126 275 W HN 0.000 nan 8.180 nan 0.000 0.535