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 2zan_1_A DATA FIRST_RESID 124 DATA SEQUENCE IVIERPNVKW SDVAGLEGAK EALKEAVILP IKFPHLFTGK RTPWRGILLF DATA SEQUENCE GPPGTGKSYL AKAVATEANN STFFSISSSX XXXXXXXXSE KLVKNLFQLA DATA SEQUENCE RENKPSIIFI DEIDSLCGSR SENESEAARR IKTEFLVQMQ GVGVDNDGIL DATA SEQUENCE VLGATNIPWV LDSAIRRRFE KRIYIPLPEA HARAAMFRLH LGSTQNSLTE DATA SEQUENCE ADFQELGRKT DGYSGADISI IVRDALMQPV RKVQSATHFK KVRGPSRADP DATA SEQUENCE NCIVNDLLTP CSPGDPGAIE MTWMDVPGDK LLEPVVSMWD MLRSLSSTKP DATA SEQUENCE TVNEQDLLKL KKFTEDFGQE G 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 124 I HA 0.000 nan 4.170 nan 0.000 0.288 124 I C 0.000 176.148 176.117 0.051 0.000 1.063 124 I CA 0.000 61.335 61.300 0.058 0.000 1.566 124 I CB 0.000 38.041 38.000 0.068 0.000 1.214 125 V N 4.000 123.945 119.914 0.052 0.000 2.400 125 V HA 0.063 4.181 4.120 -0.003 0.000 0.263 125 V C 1.591 177.684 176.094 -0.002 0.000 1.026 125 V CA 0.453 62.775 62.300 0.035 0.000 1.077 125 V CB 0.380 32.242 31.823 0.064 0.000 1.054 125 V HN 0.362 nan 8.190 nan 0.000 0.477 126 I N 3.281 123.802 120.570 -0.081 0.000 3.749 126 I HA 0.132 4.300 4.170 -0.003 0.000 0.314 126 I C 0.982 176.950 176.117 -0.248 0.000 1.278 126 I CA 0.313 61.446 61.300 -0.278 0.000 1.158 126 I CB -0.418 37.445 38.000 -0.229 0.000 1.018 126 I HN 0.623 nan 8.210 nan 0.000 0.435 127 E N 1.129 121.264 120.200 -0.110 0.000 2.446 127 E HA 0.597 4.945 4.350 -0.003 0.000 0.251 127 E C -0.196 176.361 176.600 -0.071 0.000 1.087 127 E CA -0.908 55.438 56.400 -0.089 0.000 0.937 127 E CB 0.921 30.581 29.700 -0.065 0.000 1.254 127 E HN 0.119 nan 8.360 nan 0.000 0.479 128 R N 1.562 121.999 120.500 -0.105 0.000 2.467 128 R HA 0.278 4.617 4.340 -0.003 0.000 0.299 128 R C -2.113 174.089 176.300 -0.163 0.000 1.120 128 R CA -1.266 54.737 56.100 -0.161 0.000 0.940 128 R CB 0.981 31.193 30.300 -0.146 0.000 1.161 128 R HN 0.464 nan 8.270 nan 0.000 0.506 129 P HA 0.019 nan 4.420 nan 0.000 0.339 129 P C -0.530 176.667 177.300 -0.173 0.000 1.413 129 P CA -0.085 62.922 63.100 -0.156 0.000 0.833 129 P CB 0.553 32.161 31.700 -0.152 0.000 2.004 130 N N -0.838 117.765 118.700 -0.162 0.000 2.765 130 N HA 0.267 5.005 4.740 -0.003 0.000 0.277 130 N C -1.676 173.721 175.510 -0.187 0.000 1.750 130 N CA -0.181 52.772 53.050 -0.161 0.000 0.827 130 N CB -0.111 38.313 38.487 -0.105 0.000 1.200 130 N HN -0.037 nan 8.380 nan 0.000 0.494 131 V N 2.551 122.292 119.914 -0.288 0.000 2.325 131 V HA 0.344 4.462 4.120 -0.003 0.000 0.280 131 V C 0.316 176.157 176.094 -0.422 0.000 1.016 131 V CA -0.805 61.281 62.300 -0.358 0.000 0.818 131 V CB 1.062 32.561 31.823 -0.541 0.000 1.019 131 V HN 0.165 nan 8.190 nan 0.000 0.434 132 K N 2.724 122.943 120.400 -0.302 0.000 2.168 132 K HA 0.216 4.534 4.320 -0.003 0.000 0.258 132 K C 0.596 177.059 176.600 -0.229 0.000 1.010 132 K CA -0.245 55.862 56.287 -0.300 0.000 0.929 132 K CB 1.254 33.663 32.500 -0.152 0.000 0.998 132 K HN 0.567 nan 8.250 nan 0.000 0.479 133 W N 0.721 121.945 121.300 -0.126 0.000 2.325 133 W HA -0.266 4.392 4.660 -0.003 0.000 0.299 133 W C 2.603 179.069 176.519 -0.088 0.000 1.215 133 W CA 1.278 58.556 57.345 -0.112 0.000 1.244 133 W CB -0.306 29.104 29.460 -0.083 0.000 1.140 133 W HN 0.716 nan 8.180 nan 0.000 0.523 134 S N 0.016 115.804 115.700 0.148 0.000 2.419 134 S HA -0.228 4.240 4.470 -0.003 0.000 0.235 134 S C 1.349 175.967 174.600 0.030 0.000 1.019 134 S CA 1.853 60.093 58.200 0.067 0.000 0.982 134 S CB -0.494 62.723 63.200 0.028 0.000 0.789 134 S HN 0.205 nan 8.310 nan 0.000 0.490 135 D N 0.889 121.295 120.400 0.011 0.000 2.277 135 D HA 0.103 4.741 4.640 -0.003 0.000 0.208 135 D C 0.201 176.572 176.300 0.119 0.000 0.962 135 D CA 0.423 54.438 54.000 0.024 0.000 0.865 135 D CB -0.006 40.793 40.800 -0.003 0.000 0.939 135 D HN 0.340 nan 8.370 nan 0.000 0.510 136 V N 1.573 121.557 119.914 0.116 0.000 2.364 136 V HA 0.470 4.588 4.120 -0.003 0.000 0.272 136 V C 0.513 176.673 176.094 0.111 0.000 1.036 136 V CA -1.108 61.309 62.300 0.194 0.000 0.880 136 V CB 1.004 32.919 31.823 0.154 0.000 0.991 136 V HN 0.029 nan 8.190 nan 0.000 0.460 137 A N 4.404 127.272 122.820 0.079 0.000 2.371 137 A HA 0.747 5.065 4.320 -0.003 0.000 0.257 137 A C 1.122 178.728 177.584 0.035 0.000 1.089 137 A CA 0.592 52.649 52.037 0.033 0.000 0.794 137 A CB -0.047 18.955 19.000 0.003 0.000 1.029 137 A HN 1.978 nan 8.150 nan 0.000 0.488 138 G N 0.020 108.835 108.800 0.024 0.000 2.574 138 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.282 138 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.282 138 G C 0.517 175.417 174.900 -0.001 0.000 1.257 138 G CA 0.033 45.142 45.100 0.016 0.000 0.956 138 G HN 1.984 nan 8.290 nan 0.000 0.560 139 L N -0.465 120.749 121.223 -0.015 0.000 3.970 139 L HA -0.246 4.093 4.340 -0.003 0.000 0.425 139 L C 2.290 179.122 176.870 -0.064 0.000 1.162 139 L CA 1.575 56.393 54.840 -0.037 0.000 0.968 139 L CB -1.361 40.683 42.059 -0.025 0.000 1.896 139 L HN 0.946 nan 8.230 nan 0.000 1.006 140 E N 0.247 120.409 120.200 -0.064 0.000 2.409 140 E HA -0.115 4.233 4.350 -0.003 0.000 0.198 140 E C 1.817 178.353 176.600 -0.106 0.000 1.024 140 E CA 1.172 57.510 56.400 -0.103 0.000 0.861 140 E CB -0.153 29.497 29.700 -0.084 0.000 0.788 140 E HN 0.620 nan 8.360 nan 0.000 0.521 141 G N 1.791 110.548 108.800 -0.072 0.000 2.425 141 G HA2 -0.075 3.883 3.960 -0.003 0.000 0.213 141 G HA3 -0.075 3.883 3.960 -0.003 0.000 0.213 141 G C 1.806 176.661 174.900 -0.076 0.000 1.201 141 G CA 1.216 46.282 45.100 -0.056 0.000 0.799 141 G HN 0.450 nan 8.290 nan 0.000 0.534 142 A N 0.694 123.467 122.820 -0.079 0.000 1.978 142 A HA -0.016 4.302 4.320 -0.003 0.000 0.220 142 A C 2.287 179.791 177.584 -0.133 0.000 1.170 142 A CA 1.959 53.946 52.037 -0.084 0.000 0.636 142 A CB -0.312 18.642 19.000 -0.077 0.000 0.810 142 A HN 0.380 nan 8.150 nan 0.000 0.448 143 K N -0.498 119.777 120.400 -0.209 0.000 1.985 143 K HA -0.138 4.180 4.320 -0.003 0.000 0.210 143 K C 1.892 178.245 176.600 -0.412 0.000 1.047 143 K CA 1.380 57.394 56.287 -0.456 0.000 0.932 143 K CB -0.228 31.944 32.500 -0.546 0.000 0.716 143 K HN 0.369 nan 8.250 nan 0.000 0.439 144 E N 0.646 120.688 120.200 -0.263 0.000 2.160 144 E HA -0.161 4.188 4.350 -0.003 0.000 0.195 144 E C 1.960 178.509 176.600 -0.084 0.000 0.991 144 E CA 1.088 57.388 56.400 -0.167 0.000 0.810 144 E CB -0.227 29.412 29.700 -0.103 0.000 0.742 144 E HN 0.317 nan 8.360 nan 0.000 0.466 145 A N 0.852 123.630 122.820 -0.070 0.000 1.902 145 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 145 A C 2.099 179.679 177.584 -0.006 0.000 1.181 145 A CA 1.010 53.034 52.037 -0.022 0.000 0.623 145 A CB -0.308 18.670 19.000 -0.035 0.000 0.818 145 A HN 0.149 nan 8.150 nan 0.000 0.443 146 L N -0.554 120.645 121.223 -0.041 0.000 2.313 146 L HA 0.035 4.373 4.340 -0.003 0.000 0.214 146 L C 2.159 179.055 176.870 0.043 0.000 1.119 146 L CA 1.573 56.426 54.840 0.021 0.000 0.809 146 L CB -0.906 41.194 42.059 0.067 0.000 0.933 146 L HN 0.368 nan 8.230 nan 0.000 0.449 147 K N -0.521 119.850 120.400 -0.048 0.000 2.062 147 K HA -0.149 4.169 4.320 -0.003 0.000 0.205 147 K C 1.955 178.596 176.600 0.069 0.000 1.051 147 K CA 0.953 57.238 56.287 -0.004 0.000 0.941 147 K CB 0.044 32.477 32.500 -0.111 0.000 0.719 147 K HN 0.237 nan 8.250 nan 0.000 0.440 148 E N 0.031 120.289 120.200 0.097 0.000 2.204 148 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 148 E C 1.252 178.011 176.600 0.265 0.000 0.989 148 E CA 0.948 57.476 56.400 0.213 0.000 0.824 148 E CB 0.183 30.020 29.700 0.228 0.000 0.756 148 E HN 0.302 nan 8.360 nan 0.000 0.477 149 A N -0.298 122.646 122.820 0.206 0.000 2.259 149 A HA 0.178 4.497 4.320 -0.003 0.000 0.213 149 A C 1.690 179.339 177.584 0.107 0.000 1.209 149 A CA 0.023 52.224 52.037 0.274 0.000 0.910 149 A CB 0.745 19.948 19.000 0.339 0.000 0.946 149 A HN 0.158 nan 8.150 nan 0.000 0.497 150 V N -1.160 118.794 119.914 0.067 0.000 3.090 150 V HA 0.120 4.238 4.120 -0.003 0.000 0.237 150 V C 1.926 178.027 176.094 0.012 0.000 1.209 150 V CA 0.757 63.090 62.300 0.056 0.000 1.209 150 V CB -0.204 31.690 31.823 0.118 0.000 0.971 150 V HN 0.342 nan 8.190 nan 0.000 0.477 151 I N -0.231 120.361 120.570 0.037 0.000 2.429 151 I HA 0.003 4.171 4.170 -0.003 0.000 0.247 151 I C 2.193 178.282 176.117 -0.047 0.000 1.099 151 I CA 1.184 62.499 61.300 0.025 0.000 1.422 151 I CB -0.364 37.702 38.000 0.111 0.000 1.112 151 I HN 0.105 nan 8.210 nan 0.000 0.430 152 L N 0.789 121.999 121.223 -0.022 0.000 2.012 152 L HA -0.159 4.180 4.340 -0.003 0.000 0.210 152 L C -0.072 176.706 176.870 -0.154 0.000 1.073 152 L CA 2.471 57.346 54.840 0.060 0.000 0.748 152 L CB -2.629 39.587 42.059 0.262 0.000 0.891 152 L HN 0.164 nan 8.230 nan 0.000 0.431 153 P HA -0.159 nan 4.420 nan 0.000 0.216 153 P C 1.840 178.995 177.300 -0.241 0.000 1.150 153 P CA 1.217 63.821 63.100 -0.827 0.000 0.837 153 P CB 0.129 31.283 31.700 -0.910 0.000 0.786 154 I N -0.598 119.867 120.570 -0.174 0.000 2.333 154 I HA -0.149 4.020 4.170 -0.003 0.000 0.246 154 I C 2.241 178.297 176.117 -0.102 0.000 1.106 154 I CA 1.519 62.766 61.300 -0.090 0.000 1.411 154 I CB -0.702 37.263 38.000 -0.058 0.000 1.082 154 I HN -0.154 nan 8.210 nan 0.000 0.420 155 K N 0.425 120.706 120.400 -0.197 0.000 2.116 155 K HA -0.016 4.303 4.320 -0.003 0.000 0.203 155 K C 0.215 176.551 176.600 -0.439 0.000 1.052 155 K CA 1.271 57.323 56.287 -0.391 0.000 0.952 155 K CB -0.084 32.034 32.500 -0.637 0.000 0.729 155 K HN 0.148 nan 8.250 nan 0.000 0.446 156 F N 1.929 121.921 119.950 0.070 0.000 2.366 156 F HA 0.328 4.853 4.527 -0.003 0.000 0.357 156 F C -1.781 174.048 175.800 0.049 0.000 1.107 156 F CA -2.464 55.590 58.000 0.091 0.000 1.208 156 F CB 1.526 40.554 39.000 0.046 0.000 1.464 156 F HN -0.008 nan 8.300 nan 0.000 0.501 157 P HA -0.280 nan 4.420 nan 0.000 0.213 157 P C 1.709 179.112 177.300 0.172 0.000 1.170 157 P CA 2.005 65.219 63.100 0.188 0.000 0.898 157 P CB -0.218 31.583 31.700 0.168 0.000 0.787 158 H N -0.313 118.866 119.070 0.182 0.000 2.496 158 H HA -0.092 4.463 4.556 -0.003 0.000 0.296 158 H C 2.048 177.444 175.328 0.113 0.000 1.107 158 H CA 0.799 56.923 56.048 0.128 0.000 1.263 158 H CB -1.219 28.603 29.762 0.100 0.000 1.369 158 H HN 0.172 nan 8.280 nan 0.000 0.541 159 L N -0.064 120.863 121.223 -0.493 0.000 2.049 159 L HA -0.023 4.315 4.340 -0.003 0.000 0.203 159 L C 0.912 177.666 176.870 -0.193 0.000 1.074 159 L CA 0.766 55.401 54.840 -0.342 0.000 0.749 159 L CB -0.139 41.756 42.059 -0.273 0.000 0.907 159 L HN 0.048 nan 8.230 nan 0.000 0.439 160 F N 0.822 120.712 119.950 -0.099 0.000 2.913 160 F HA 0.097 4.622 4.527 -0.003 0.000 0.306 160 F C 1.109 176.885 175.800 -0.040 0.000 1.205 160 F CA -0.292 57.675 58.000 -0.056 0.000 1.359 160 F CB -0.861 38.126 39.000 -0.021 0.000 1.260 160 F HN 0.075 nan 8.300 nan 0.000 0.545 161 T N -3.364 111.227 114.554 0.062 0.000 2.889 161 T HA 0.790 5.139 4.350 -0.003 0.000 0.278 161 T C 1.088 175.788 174.700 0.000 0.000 0.995 161 T CA -0.216 61.914 62.100 0.050 0.000 0.966 161 T CB 1.375 70.276 68.868 0.056 0.000 1.237 161 T HN 0.459 nan 8.240 nan 0.000 0.591 162 G N 1.289 110.089 108.800 0.000 0.000 2.634 162 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.309 162 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.309 162 G C 0.876 175.751 174.900 -0.041 0.000 1.265 162 G CA 0.555 45.643 45.100 -0.020 0.000 0.998 162 G HN 0.821 nan 8.290 nan 0.000 0.551 163 K N 0.955 121.320 120.400 -0.059 0.000 2.360 163 K HA -0.001 4.317 4.320 -0.003 0.000 0.201 163 K C 2.110 178.638 176.600 -0.119 0.000 1.046 163 K CA 0.861 57.101 56.287 -0.079 0.000 0.945 163 K CB -0.078 32.378 32.500 -0.074 0.000 0.750 163 K HN 0.476 nan 8.250 nan 0.000 0.464 164 R N 1.369 121.790 120.500 -0.132 0.000 2.721 164 R HA 0.086 4.424 4.340 -0.003 0.000 0.296 164 R C -0.349 175.902 176.300 -0.082 0.000 1.174 164 R CA -0.043 55.941 56.100 -0.193 0.000 1.129 164 R CB 0.132 30.235 30.300 -0.328 0.000 1.316 164 R HN -0.050 nan 8.270 nan 0.000 0.571 165 T N 3.812 118.326 114.554 -0.067 0.000 2.834 165 T HA 0.121 4.470 4.350 -0.003 0.000 0.298 165 T C -1.916 172.749 174.700 -0.058 0.000 0.966 165 T CA -1.036 61.066 62.100 0.004 0.000 1.141 165 T CB 0.955 69.815 68.868 -0.014 0.000 0.905 165 T HN 0.177 nan 8.240 nan 0.000 0.535 166 P HA -0.015 nan 4.420 nan 0.000 0.266 166 P C 0.366 177.742 177.300 0.127 0.000 1.195 166 P CA -0.453 62.702 63.100 0.091 0.000 0.768 166 P CB 0.670 32.460 31.700 0.151 0.000 0.838 167 W N 1.962 123.338 121.300 0.128 0.000 2.160 167 W HA 0.021 4.679 4.660 -0.003 0.000 0.352 167 W C 1.697 178.275 176.519 0.097 0.000 1.288 167 W CA -0.697 56.714 57.345 0.110 0.000 1.279 167 W CB -0.106 29.433 29.460 0.132 0.000 1.181 167 W HN 0.414 nan 8.180 nan 0.000 0.593 168 R N 0.930 121.619 120.500 0.314 0.000 2.153 168 R HA 0.067 4.405 4.340 -0.003 0.000 0.218 168 R C 0.823 177.248 176.300 0.209 0.000 1.072 168 R CA 0.522 56.736 56.100 0.189 0.000 0.990 168 R CB -0.250 30.104 30.300 0.091 0.000 0.889 168 R HN 0.478 nan 8.270 nan 0.000 0.452 169 G N 0.634 109.593 108.800 0.266 0.000 2.732 169 G HA2 0.560 4.518 3.960 -0.003 0.000 0.295 169 G HA3 0.560 4.518 3.960 -0.003 0.000 0.295 169 G C -1.155 174.067 174.900 0.537 0.000 1.456 169 G CA -0.544 44.793 45.100 0.395 0.000 1.050 169 G HN -0.072 nan 8.290 nan 0.000 0.525 170 I N 1.521 122.375 120.570 0.474 0.000 2.412 170 I HA 0.505 4.673 4.170 -0.003 0.000 0.296 170 I C -0.525 175.638 176.117 0.077 0.000 0.987 170 I CA -0.922 60.510 61.300 0.220 0.000 1.180 170 I CB 2.076 40.144 38.000 0.113 0.000 1.340 170 I HN 0.344 nan 8.210 nan 0.000 0.455 171 L N 7.323 128.539 121.223 -0.012 0.000 2.356 171 L HA 0.570 4.908 4.340 -0.003 0.000 0.277 171 L C -1.242 175.663 176.870 0.058 0.000 0.996 171 L CA -0.284 54.447 54.840 -0.182 0.000 0.822 171 L CB 1.312 43.203 42.059 -0.280 0.000 1.256 171 L HN 0.428 nan 8.230 nan 0.000 0.413 172 L N 6.842 128.079 121.223 0.024 0.000 2.270 172 L HA 0.438 4.776 4.340 -0.003 0.000 0.286 172 L C -0.529 176.382 176.870 0.067 0.000 1.059 172 L CA -0.419 54.444 54.840 0.038 0.000 0.839 172 L CB -0.020 42.041 42.059 0.003 0.000 1.221 172 L HN 0.608 nan 8.230 nan 0.000 0.431 173 F N 0.629 120.534 119.950 -0.075 0.000 2.541 173 F HA 1.021 5.547 4.527 -0.003 0.000 0.331 173 F C 0.387 176.168 175.800 -0.032 0.000 1.057 173 F CA -0.830 57.104 58.000 -0.110 0.000 0.975 173 F CB 1.966 40.861 39.000 -0.175 0.000 1.246 173 F HN 0.464 nan 8.300 nan 0.000 0.484 174 G N 0.712 109.517 108.800 0.008 0.000 2.321 174 G HA2 0.289 4.247 3.960 -0.003 0.000 0.339 174 G HA3 0.289 4.247 3.960 -0.003 0.000 0.339 174 G C -3.448 171.424 174.900 -0.047 0.000 1.518 174 G CA -1.071 43.966 45.100 -0.105 0.000 0.994 174 G HN 0.589 nan 8.290 nan 0.000 0.668 175 P HA 0.081 nan 4.420 nan 0.000 0.272 175 P C -2.432 174.848 177.300 -0.033 0.000 1.210 175 P CA -0.272 62.846 63.100 0.030 0.000 0.789 175 P CB -0.323 31.406 31.700 0.048 0.000 0.849 176 P HA 0.026 nan 4.420 nan 0.000 0.275 176 P C 0.733 178.007 177.300 -0.043 0.000 1.227 176 P CA 0.761 63.840 63.100 -0.034 0.000 0.781 176 P CB 0.047 31.734 31.700 -0.022 0.000 0.906 177 G N 2.597 111.368 108.800 -0.048 0.000 2.198 177 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.260 177 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.260 177 G C 0.595 175.456 174.900 -0.064 0.000 1.025 177 G CA 0.678 45.744 45.100 -0.057 0.000 0.769 177 G HN 0.753 nan 8.290 nan 0.000 0.507 178 T N -3.587 110.924 114.554 -0.072 0.000 3.069 178 T HA 0.508 4.856 4.350 -0.003 0.000 0.252 178 T C 1.876 176.534 174.700 -0.069 0.000 1.053 178 T CA 1.304 63.351 62.100 -0.088 0.000 0.964 178 T CB 0.789 69.567 68.868 -0.149 0.000 1.005 178 T HN 2.019 nan 8.240 nan 0.000 0.532 179 G N 1.039 109.821 108.800 -0.031 0.000 2.260 179 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.179 179 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.179 179 G C 0.766 175.691 174.900 0.041 0.000 1.002 179 G CA 0.108 45.231 45.100 0.039 0.000 0.677 179 G HN 0.398 nan 8.290 nan 0.000 0.486 180 K N 1.654 122.052 120.400 -0.005 0.000 1.980 180 K HA -0.050 4.268 4.320 -0.003 0.000 0.223 180 K C 2.731 179.364 176.600 0.056 0.000 1.052 180 K CA 2.372 58.665 56.287 0.010 0.000 0.974 180 K CB -0.687 31.820 32.500 0.012 0.000 0.734 180 K HN 0.322 nan 8.250 nan 0.000 0.447 181 S N -0.315 115.460 115.700 0.125 0.000 2.359 181 S HA -0.191 4.277 4.470 -0.003 0.000 0.224 181 S C 1.863 176.511 174.600 0.080 0.000 1.035 181 S CA 1.431 59.742 58.200 0.184 0.000 1.018 181 S CB -0.569 62.753 63.200 0.203 0.000 0.876 181 S HN 0.301 nan 8.310 nan 0.000 0.448 182 Y N 1.932 122.206 120.300 -0.043 0.000 2.151 182 Y HA -0.170 4.378 4.550 -0.003 0.000 0.284 182 Y C 2.159 177.987 175.900 -0.119 0.000 1.166 182 Y CA 1.055 59.111 58.100 -0.072 0.000 1.163 182 Y CB -0.699 37.736 38.460 -0.042 0.000 0.974 182 Y HN 0.169 nan 8.280 nan 0.000 0.511 183 L N 0.275 121.464 121.223 -0.055 0.000 2.012 183 L HA -0.149 4.190 4.340 -0.003 0.000 0.210 183 L C 2.522 179.226 176.870 -0.276 0.000 1.073 183 L CA 2.167 56.928 54.840 -0.132 0.000 0.748 183 L CB -1.437 40.602 42.059 -0.034 0.000 0.891 183 L HN 0.240 nan 8.230 nan 0.000 0.431 184 A N -0.780 121.823 122.820 -0.363 0.000 1.917 184 A HA -0.297 4.022 4.320 -0.003 0.000 0.219 184 A C 2.367 179.559 177.584 -0.653 0.000 1.182 184 A CA 2.235 53.902 52.037 -0.617 0.000 0.633 184 A CB -0.593 17.615 19.000 -1.320 0.000 0.819 184 A HN 0.521 nan 8.150 nan 0.000 0.448 185 K N -0.640 119.437 120.400 -0.538 0.000 2.148 185 K HA -0.027 4.292 4.320 -0.003 0.000 0.204 185 K C 2.288 178.497 176.600 -0.652 0.000 1.050 185 K CA 0.951 56.898 56.287 -0.566 0.000 0.942 185 K CB -0.285 31.981 32.500 -0.391 0.000 0.724 185 K HN 0.475 nan 8.250 nan 0.000 0.446 186 A N 0.940 123.361 122.820 -0.665 0.000 1.902 186 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 186 A C 2.303 179.325 177.584 -0.935 0.000 1.181 186 A CA 1.353 52.917 52.037 -0.788 0.000 0.623 186 A CB -0.557 18.028 19.000 -0.691 0.000 0.818 186 A HN 0.070 nan 8.150 nan 0.000 0.443 187 V N -0.046 119.444 119.914 -0.706 0.000 2.407 187 V HA -0.228 3.890 4.120 -0.003 0.000 0.248 187 V C 3.000 178.764 176.094 -0.550 0.000 1.055 187 V CA 1.764 63.763 62.300 -0.503 0.000 1.049 187 V CB -1.396 30.305 31.823 -0.202 0.000 0.662 187 V HN 0.604 nan 8.190 nan 0.000 0.455 188 A N 1.082 123.374 122.820 -0.879 0.000 1.883 188 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 188 A C 2.553 179.804 177.584 -0.555 0.000 1.186 188 A CA 2.851 54.248 52.037 -1.066 0.000 0.624 188 A CB -1.047 17.096 19.000 -1.428 0.000 0.822 188 A HN 0.631 nan 8.150 nan 0.000 0.444 189 T N -2.472 111.760 114.554 -0.536 0.000 2.851 189 T HA -0.044 4.304 4.350 -0.003 0.000 0.262 189 T C 1.373 175.844 174.700 -0.382 0.000 1.043 189 T CA 1.332 63.190 62.100 -0.402 0.000 1.140 189 T CB -0.305 68.328 68.868 -0.391 0.000 0.872 189 T HN 0.436 nan 8.240 nan 0.000 0.446 190 E N 1.710 121.592 120.200 -0.530 0.000 2.511 190 E HA 0.226 4.574 4.350 -0.003 0.000 0.196 190 E C 1.045 177.517 176.600 -0.214 0.000 1.066 190 E CA 0.294 56.422 56.400 -0.454 0.000 0.871 190 E CB -0.147 29.016 29.700 -0.896 0.000 0.863 190 E HN 0.695 nan 8.360 nan 0.000 0.520 191 A N 1.864 124.570 122.820 -0.191 0.000 3.063 191 A HA 0.028 4.346 4.320 -0.003 0.000 0.263 191 A C 1.229 178.780 177.584 -0.054 0.000 1.736 191 A CA -0.155 51.845 52.037 -0.063 0.000 1.408 191 A CB -1.225 17.776 19.000 0.001 0.000 1.108 191 A HN 0.239 nan 8.150 nan 0.000 0.621 192 N N 0.913 119.576 118.700 -0.061 0.000 2.171 192 N HA -0.281 4.457 4.740 -0.003 0.000 0.200 192 N C 1.211 176.694 175.510 -0.044 0.000 0.991 192 N CA 2.208 55.224 53.050 -0.058 0.000 0.906 192 N CB 0.051 38.507 38.487 -0.051 0.000 1.060 192 N HN 0.729 nan 8.380 nan 0.000 0.510 193 N N -0.620 118.062 118.700 -0.030 0.000 2.516 193 N HA -0.009 4.729 4.740 -0.003 0.000 0.197 193 N C 0.181 175.695 175.510 0.007 0.000 1.064 193 N CA 0.217 53.257 53.050 -0.017 0.000 0.866 193 N CB 0.182 38.655 38.487 -0.024 0.000 1.255 193 N HN 0.146 nan 8.380 nan 0.000 0.447 194 S N 1.223 116.938 115.700 0.025 0.000 2.592 194 S HA 0.351 4.820 4.470 -0.003 0.000 0.271 194 S C 0.406 175.053 174.600 0.078 0.000 1.326 194 S CA -0.602 57.638 58.200 0.066 0.000 1.024 194 S CB 0.877 64.131 63.200 0.090 0.000 0.921 194 S HN 0.239 nan 8.310 nan 0.000 0.527 195 T N 0.681 115.298 114.554 0.105 0.000 2.909 195 T HA 0.542 4.890 4.350 -0.003 0.000 0.286 195 T C -0.646 174.104 174.700 0.084 0.000 1.002 195 T CA -0.587 61.535 62.100 0.037 0.000 1.074 195 T CB 0.315 69.170 68.868 -0.022 0.000 0.984 195 T HN 0.542 nan 8.240 nan 0.000 0.495 196 F N 1.742 121.550 119.950 -0.238 0.000 2.432 196 F HA 0.681 5.206 4.527 -0.003 0.000 0.329 196 F C -1.260 174.293 175.800 -0.412 0.000 1.076 196 F CA -1.569 56.344 58.000 -0.146 0.000 1.018 196 F CB 1.044 39.976 39.000 -0.114 0.000 1.201 196 F HN 0.517 nan 8.300 nan 0.000 0.489 197 F N 2.652 122.291 119.950 -0.518 0.000 2.557 197 F HA 0.460 4.985 4.527 -0.003 0.000 0.316 197 F C -0.236 175.390 175.800 -0.291 0.000 1.141 197 F CA -0.716 57.122 58.000 -0.270 0.000 0.922 197 F CB 1.887 40.737 39.000 -0.250 0.000 1.194 197 F HN 0.323 nan 8.300 nan 0.000 0.443 198 S N 4.891 120.657 115.700 0.110 0.000 2.568 198 S HA 0.960 5.428 4.470 -0.003 0.000 0.293 198 S C -1.230 173.393 174.600 0.038 0.000 1.089 198 S CA -0.518 57.767 58.200 0.142 0.000 0.945 198 S CB 1.134 64.554 63.200 0.367 0.000 1.077 198 S HN 0.549 nan 8.310 nan 0.000 0.485 199 I N 0.226 120.753 120.570 -0.072 0.000 2.984 199 I HA 0.617 4.785 4.170 -0.003 0.000 0.303 199 I C -0.237 175.777 176.117 -0.171 0.000 1.381 199 I CA -0.821 60.427 61.300 -0.086 0.000 0.988 199 I CB 1.049 39.011 38.000 -0.064 0.000 1.307 199 I HN 0.672 nan 8.210 nan 0.000 0.460 200 S N 1.127 116.759 115.700 -0.114 0.000 4.341 200 S HA 0.427 4.896 4.470 -0.003 0.000 0.220 200 S C -0.315 174.229 174.600 -0.094 0.000 1.133 200 S CA -0.059 58.065 58.200 -0.127 0.000 1.679 200 S CB 1.116 64.268 63.200 -0.079 0.000 1.237 200 S HN 0.672 nan 8.310 nan 0.000 0.744 201 S N 1.519 117.177 115.700 -0.070 0.000 3.363 201 S HA 0.725 5.193 4.470 -0.003 0.000 0.267 201 S C -0.969 173.608 174.600 -0.037 0.000 1.288 201 S CA -0.329 57.838 58.200 -0.055 0.000 0.948 201 S CB -0.065 63.105 63.200 -0.049 0.000 1.397 201 S HN 0.476 nan 8.310 nan 0.000 0.493 213 E N 2.433 122.643 120.200 0.018 0.000 2.975 213 E HA 0.154 4.502 4.350 -0.003 0.000 0.301 213 E C 0.885 177.507 176.600 0.035 0.000 1.554 213 E CA 0.097 56.512 56.400 0.025 0.000 1.716 213 E CB -0.020 29.693 29.700 0.021 0.000 1.365 213 E HN 0.089 nan 8.360 nan 0.000 0.469 214 K N 0.178 120.598 120.400 0.033 0.000 2.404 214 K HA 0.081 4.400 4.320 -0.003 0.000 0.194 214 K C 0.471 177.099 176.600 0.047 0.000 1.023 214 K CA 0.051 56.360 56.287 0.038 0.000 1.094 214 K CB 0.442 32.958 32.500 0.026 0.000 0.841 214 K HN 0.257 nan 8.250 nan 0.000 0.523 215 L N 1.574 122.826 121.223 0.048 0.000 2.747 215 L HA 0.016 4.354 4.340 -0.003 0.000 0.248 215 L C 1.524 178.443 176.870 0.080 0.000 1.191 215 L CA 0.435 55.307 54.840 0.054 0.000 1.003 215 L CB -1.325 40.760 42.059 0.042 0.000 1.235 215 L HN -0.189 nan 8.230 nan 0.000 0.426 216 V N -0.789 119.191 119.914 0.109 0.000 2.591 216 V HA -0.145 3.974 4.120 -0.003 0.000 0.249 216 V C 2.419 178.645 176.094 0.220 0.000 1.053 216 V CA 0.889 63.304 62.300 0.191 0.000 1.068 216 V CB -0.265 31.698 31.823 0.233 0.000 0.689 216 V HN 0.403 nan 8.190 nan 0.000 0.462 217 K N 0.630 121.101 120.400 0.118 0.000 2.152 217 K HA -0.207 4.111 4.320 -0.003 0.000 0.206 217 K C 1.973 178.629 176.600 0.093 0.000 1.048 217 K CA 1.566 57.898 56.287 0.075 0.000 0.933 217 K CB -0.569 31.947 32.500 0.028 0.000 0.721 217 K HN 0.447 nan 8.250 nan 0.000 0.447 218 N N 1.165 119.914 118.700 0.081 0.000 2.135 218 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 218 N C 1.715 177.251 175.510 0.043 0.000 1.027 218 N CA 0.704 53.787 53.050 0.055 0.000 0.849 218 N CB -0.218 38.296 38.487 0.045 0.000 1.002 218 N HN 0.049 nan 8.380 nan 0.000 0.425 219 L N -0.007 121.245 121.223 0.047 0.000 1.933 219 L HA -0.110 4.228 4.340 -0.003 0.000 0.220 219 L C 1.822 178.584 176.870 -0.180 0.000 1.078 219 L CA 1.823 56.618 54.840 -0.074 0.000 0.773 219 L CB -1.232 40.754 42.059 -0.121 0.000 0.890 219 L HN 0.115 nan 8.230 nan 0.000 0.434 220 F N -0.224 119.636 119.950 -0.150 0.000 2.085 220 F HA -0.338 4.187 4.527 -0.003 0.000 0.299 220 F C 2.743 178.433 175.800 -0.184 0.000 1.096 220 F CA 1.961 59.847 58.000 -0.189 0.000 1.227 220 F CB -0.928 37.976 39.000 -0.160 0.000 0.983 220 F HN 0.279 nan 8.300 nan 0.000 0.482 221 Q N 0.004 119.840 119.800 0.061 0.000 2.014 221 Q HA -0.209 4.129 4.340 -0.003 0.000 0.207 221 Q C 2.390 178.355 176.000 -0.058 0.000 0.993 221 Q CA 1.483 57.288 55.803 0.003 0.000 0.850 221 Q CB -0.884 27.863 28.738 0.015 0.000 0.916 221 Q HN 0.308 nan 8.270 nan 0.000 0.417 222 L N 0.377 121.550 121.223 -0.084 0.000 2.010 222 L HA -0.262 4.076 4.340 -0.003 0.000 0.219 222 L C 2.432 179.188 176.870 -0.190 0.000 1.077 222 L CA 2.347 57.132 54.840 -0.091 0.000 0.773 222 L CB -1.665 40.358 42.059 -0.061 0.000 0.892 222 L HN 0.204 nan 8.230 nan 0.000 0.436 223 A N -0.884 121.659 122.820 -0.462 0.000 1.902 223 A HA -0.209 4.110 4.320 -0.003 0.000 0.217 223 A C 2.371 179.838 177.584 -0.196 0.000 1.181 223 A CA 1.464 53.174 52.037 -0.545 0.000 0.623 223 A CB -0.471 18.076 19.000 -0.756 0.000 0.818 223 A HN 0.419 nan 8.150 nan 0.000 0.443 224 R N -0.108 120.317 120.500 -0.125 0.000 2.159 224 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 224 R C 1.862 178.149 176.300 -0.022 0.000 1.131 224 R CA 1.628 57.698 56.100 -0.051 0.000 0.982 224 R CB -0.328 29.955 30.300 -0.028 0.000 0.868 224 R HN 0.734 nan 8.270 nan 0.000 0.453 225 E N 0.412 120.603 120.200 -0.015 0.000 2.051 225 E HA -0.029 4.319 4.350 -0.003 0.000 0.189 225 E C 1.122 177.741 176.600 0.032 0.000 0.979 225 E CA 0.556 56.963 56.400 0.012 0.000 0.803 225 E CB 0.020 29.732 29.700 0.020 0.000 0.761 225 E HN 0.338 nan 8.360 nan 0.000 0.451 226 N N 2.371 121.105 118.700 0.056 0.000 2.421 226 N HA -0.040 4.698 4.740 -0.003 0.000 0.201 226 N C -0.017 175.542 175.510 0.083 0.000 1.198 226 N CA 0.233 53.339 53.050 0.093 0.000 0.838 226 N CB 0.133 38.730 38.487 0.183 0.000 1.011 226 N HN 0.128 nan 8.380 nan 0.000 0.463 227 K N 2.457 122.884 120.400 0.045 0.000 2.489 227 K HA 0.107 4.425 4.320 -0.003 0.000 0.278 227 K C -2.309 174.314 176.600 0.040 0.000 1.000 227 K CA -0.953 55.356 56.287 0.036 0.000 1.012 227 K CB -0.192 32.317 32.500 0.016 0.000 0.903 227 K HN -0.022 nan 8.250 nan 0.000 0.485 228 P HA 0.025 nan 4.420 nan 0.000 0.267 228 P C -0.905 176.441 177.300 0.077 0.000 1.200 228 P CA -0.121 63.006 63.100 0.045 0.000 0.772 228 P CB 0.501 32.222 31.700 0.034 0.000 0.855 229 S N 1.497 117.243 115.700 0.077 0.000 2.570 229 S HA 0.672 5.140 4.470 -0.003 0.000 0.270 229 S C -0.831 173.823 174.600 0.091 0.000 1.149 229 S CA -0.882 57.401 58.200 0.139 0.000 0.837 229 S CB 1.192 64.470 63.200 0.130 0.000 1.124 229 S HN 0.250 nan 8.310 nan 0.000 0.465 230 I N 1.557 122.209 120.570 0.136 0.000 2.509 230 I HA 0.516 4.684 4.170 -0.003 0.000 0.293 230 I C -0.762 175.261 176.117 -0.157 0.000 1.020 230 I CA -1.212 60.093 61.300 0.008 0.000 1.088 230 I CB 1.383 39.428 38.000 0.076 0.000 1.267 230 I HN 0.747 nan 8.210 nan 0.000 0.430 231 I N 5.855 126.320 120.570 -0.174 0.000 2.389 231 I HA 0.323 4.491 4.170 -0.003 0.000 0.288 231 I C -1.036 175.035 176.117 -0.078 0.000 0.999 231 I CA -0.639 60.531 61.300 -0.218 0.000 1.129 231 I CB 1.805 39.617 38.000 -0.313 0.000 1.288 231 I HN 0.340 nan 8.210 nan 0.000 0.444 232 F N 8.639 128.401 119.950 -0.312 0.000 2.427 232 F HA 0.609 5.134 4.527 -0.003 0.000 0.348 232 F C -0.960 174.833 175.800 -0.012 0.000 1.125 232 F CA -1.172 56.764 58.000 -0.106 0.000 0.989 232 F CB 0.998 39.989 39.000 -0.015 0.000 1.165 232 F HN 0.203 nan 8.300 nan 0.000 0.442 233 I N 6.011 126.345 120.570 -0.394 0.000 2.347 233 I HA 0.198 4.367 4.170 -0.003 0.000 0.283 233 I C -0.043 175.630 176.117 -0.739 0.000 1.058 233 I CA -0.339 60.678 61.300 -0.472 0.000 1.202 233 I CB 0.394 38.317 38.000 -0.127 0.000 1.386 233 I HN 0.444 nan 8.210 nan 0.000 0.475 234 D N 6.608 126.369 120.400 -1.066 0.000 2.399 234 D HA 0.008 4.646 4.640 -0.003 0.000 0.241 234 D C 0.300 176.418 176.300 -0.303 0.000 1.133 234 D CA 0.264 53.860 54.000 -0.674 0.000 0.890 234 D CB 0.807 41.355 40.800 -0.419 0.000 1.201 234 D HN 0.656 nan 8.370 nan 0.000 0.432 235 E N 1.736 121.827 120.200 -0.182 0.000 2.446 235 E HA -0.225 4.124 4.350 -0.003 0.000 0.162 235 E C 0.442 176.937 176.600 -0.176 0.000 1.797 235 E CA 0.219 56.525 56.400 -0.156 0.000 0.619 235 E CB -1.733 27.895 29.700 -0.121 0.000 1.050 235 E HN 0.498 nan 8.360 nan 0.000 0.321 236 I N 0.430 120.887 120.570 -0.188 0.000 3.444 236 I HA -0.108 4.060 4.170 -0.003 0.000 0.287 236 I C 1.430 177.445 176.117 -0.170 0.000 1.302 236 I CA 0.981 62.172 61.300 -0.183 0.000 1.368 236 I CB -0.623 37.278 38.000 -0.165 0.000 1.048 236 I HN 0.310 nan 8.210 nan 0.000 0.487 237 D N -0.384 119.913 120.400 -0.171 0.000 2.349 237 D HA -0.028 4.610 4.640 -0.003 0.000 0.224 237 D C 1.789 178.014 176.300 -0.125 0.000 1.029 237 D CA 0.142 54.045 54.000 -0.161 0.000 0.879 237 D CB 0.160 40.838 40.800 -0.204 0.000 0.906 237 D HN 0.063 nan 8.370 nan 0.000 0.528 238 S N 0.405 116.030 115.700 -0.124 0.000 2.335 238 S HA 0.032 4.500 4.470 -0.003 0.000 0.216 238 S C 1.204 175.750 174.600 -0.090 0.000 1.032 238 S CA 0.439 58.579 58.200 -0.099 0.000 1.000 238 S CB -0.242 62.896 63.200 -0.104 0.000 0.928 238 S HN 0.310 nan 8.310 nan 0.000 0.434 239 L N 1.476 122.631 121.223 -0.112 0.000 2.650 239 L HA 0.277 4.615 4.340 -0.003 0.000 0.239 239 L C -0.073 176.740 176.870 -0.094 0.000 1.412 239 L CA -0.453 54.323 54.840 -0.107 0.000 1.219 239 L CB -0.786 41.177 42.059 -0.160 0.000 1.534 239 L HN 0.319 nan 8.230 nan 0.000 0.430 240 C N 0.003 119.261 119.300 -0.070 0.000 3.099 240 C HA 0.608 5.067 4.460 -0.003 0.000 0.357 240 C C -0.362 174.605 174.990 -0.038 0.000 1.171 240 C CA -0.433 58.555 59.018 -0.051 0.000 1.129 240 C CB 1.334 29.038 27.740 -0.060 0.000 1.420 240 C HN 0.665 nan 8.230 nan 0.000 0.510 241 G N 2.929 111.720 108.800 -0.015 0.000 3.332 241 G HA2 0.540 4.498 3.960 -0.003 0.000 0.300 241 G HA3 0.540 4.498 3.960 -0.003 0.000 0.300 241 G C -0.856 174.055 174.900 0.019 0.000 2.973 241 G CA 0.556 45.654 45.100 -0.002 0.000 0.684 241 G HN 1.774 nan 8.290 nan 0.000 0.317 242 S N 0.989 116.711 115.700 0.037 0.000 2.561 242 S HA 0.590 5.058 4.470 -0.003 0.000 0.303 242 S C 0.535 175.182 174.600 0.079 0.000 1.110 242 S CA -0.918 57.315 58.200 0.055 0.000 1.034 242 S CB 2.368 65.605 63.200 0.063 0.000 1.010 242 S HN 0.538 nan 8.310 nan 0.000 0.482 243 R N 2.228 122.767 120.500 0.064 0.000 2.362 243 R HA 0.137 4.475 4.340 -0.003 0.000 0.227 243 R C 0.292 176.628 176.300 0.060 0.000 0.905 243 R CA 0.892 57.032 56.100 0.066 0.000 1.067 243 R CB -0.141 30.188 30.300 0.047 0.000 1.078 243 R HN 1.475 nan 8.270 nan 0.000 0.516 244 S N -0.932 114.803 115.700 0.058 0.000 2.614 244 S HA -0.143 4.325 4.470 -0.003 0.000 0.264 244 S C -0.569 174.054 174.600 0.038 0.000 1.439 244 S CA 0.656 58.887 58.200 0.052 0.000 0.974 244 S CB -1.529 61.700 63.200 0.049 0.000 1.249 244 S HN 0.452 nan 8.310 nan 0.000 0.739 245 E N 0.997 121.218 120.200 0.035 0.000 2.883 245 E HA 0.553 4.901 4.350 -0.003 0.000 0.355 245 E C -1.188 175.426 176.600 0.024 0.000 0.939 245 E CA 0.341 56.757 56.400 0.026 0.000 0.783 245 E CB 0.340 30.054 29.700 0.023 0.000 1.361 245 E HN 0.599 nan 8.360 nan 0.000 0.413 246 N N 4.171 122.883 118.700 0.020 0.000 5.821 246 N HA 0.003 4.742 4.740 -0.003 0.000 0.137 246 N C -1.814 173.704 175.510 0.012 0.000 1.142 246 N CA 0.081 53.141 53.050 0.015 0.000 1.058 246 N CB 0.212 38.709 38.487 0.017 0.000 1.551 246 N HN 0.532 nan 8.380 nan 0.000 1.088 247 E N 0.791 120.997 120.200 0.010 0.000 2.340 247 E HA 0.441 4.789 4.350 -0.003 0.000 0.273 247 E C -1.412 175.191 176.600 0.005 0.000 0.891 247 E CA -0.893 55.511 56.400 0.007 0.000 0.757 247 E CB 2.078 31.783 29.700 0.009 0.000 1.231 247 E HN 0.103 nan 8.360 nan 0.000 0.439 248 S N 1.954 117.656 115.700 0.002 0.000 2.512 248 S HA 0.006 4.474 4.470 -0.003 0.000 0.291 248 S C 1.001 175.603 174.600 0.003 0.000 1.151 248 S CA -0.544 57.657 58.200 0.001 0.000 1.120 248 S CB 0.382 63.582 63.200 -0.001 0.000 1.029 248 S HN 0.651 nan 8.310 nan 0.000 0.485 249 E N 3.714 123.917 120.200 0.004 0.000 2.279 249 E HA -0.242 4.106 4.350 -0.003 0.000 0.205 249 E C 1.378 177.981 176.600 0.005 0.000 1.028 249 E CA 1.773 58.176 56.400 0.005 0.000 0.830 249 E CB -0.425 29.278 29.700 0.005 0.000 0.736 249 E HN 0.643 nan 8.360 nan 0.000 0.478 250 A N 0.942 123.765 122.820 0.005 0.000 2.169 250 A HA 0.419 4.738 4.320 -0.003 0.000 0.212 250 A C 2.257 179.845 177.584 0.007 0.000 1.153 250 A CA 0.811 52.852 52.037 0.006 0.000 0.756 250 A CB -0.095 18.908 19.000 0.006 0.000 0.813 250 A HN 0.372 nan 8.150 nan 0.000 0.471 251 A N -0.425 122.397 122.820 0.004 0.000 2.238 251 A HA 0.134 4.452 4.320 -0.003 0.000 0.208 251 A C 1.914 179.500 177.584 0.003 0.000 1.177 251 A CA 0.839 52.877 52.037 0.002 0.000 0.804 251 A CB -0.416 18.581 19.000 -0.005 0.000 0.823 251 A HN 0.497 nan 8.150 nan 0.000 0.482 252 R N -0.293 120.211 120.500 0.007 0.000 2.153 252 R HA 0.071 4.410 4.340 -0.003 0.000 0.218 252 R C 1.810 178.119 176.300 0.014 0.000 1.072 252 R CA 0.956 57.062 56.100 0.009 0.000 0.990 252 R CB -0.098 30.207 30.300 0.009 0.000 0.889 252 R HN 0.421 nan 8.270 nan 0.000 0.452 253 R N -0.190 120.319 120.500 0.015 0.000 2.300 253 R HA 0.136 4.474 4.340 -0.003 0.000 0.199 253 R C 1.587 177.904 176.300 0.028 0.000 0.920 253 R CA -0.028 56.083 56.100 0.018 0.000 1.046 253 R CB 0.260 30.568 30.300 0.013 0.000 0.984 253 R HN 0.199 nan 8.270 nan 0.000 0.493 254 I N 1.508 122.095 120.570 0.028 0.000 2.193 254 I HA -0.252 3.916 4.170 -0.003 0.000 0.240 254 I C 2.443 178.597 176.117 0.062 0.000 1.084 254 I CA 1.398 62.722 61.300 0.041 0.000 1.365 254 I CB -0.902 37.110 38.000 0.020 0.000 1.064 254 I HN 0.146 nan 8.210 nan 0.000 0.410 255 K N 1.184 121.603 120.400 0.032 0.000 2.044 255 K HA -0.229 4.089 4.320 -0.003 0.000 0.210 255 K C 1.873 178.535 176.600 0.103 0.000 1.049 255 K CA 2.579 58.886 56.287 0.034 0.000 0.927 255 K CB -0.144 32.364 32.500 0.012 0.000 0.713 255 K HN 0.439 nan 8.250 nan 0.000 0.443 256 T N -0.615 113.979 114.554 0.067 0.000 3.023 256 T HA -0.095 4.254 4.350 -0.003 0.000 0.266 256 T C 1.649 176.370 174.700 0.036 0.000 1.093 256 T CA 1.140 63.271 62.100 0.052 0.000 1.129 256 T CB -0.131 68.751 68.868 0.023 0.000 0.899 256 T HN 0.615 nan 8.240 nan 0.000 0.491 257 E N 0.015 120.245 120.200 0.049 0.000 2.435 257 E HA 0.066 4.415 4.350 -0.003 0.000 0.195 257 E C 1.652 178.239 176.600 -0.022 0.000 1.029 257 E CA -0.026 56.377 56.400 0.005 0.000 0.865 257 E CB -0.327 29.385 29.700 0.019 0.000 0.833 257 E HN 0.597 nan 8.360 nan 0.000 0.510 258 F N 0.574 120.461 119.950 -0.105 0.000 2.222 258 F HA 0.090 4.615 4.527 -0.003 0.000 0.285 258 F C 1.817 177.502 175.800 -0.192 0.000 1.068 258 F CA 0.080 57.996 58.000 -0.141 0.000 1.265 258 F CB -0.179 38.829 39.000 0.013 0.000 1.087 258 F HN 0.038 nan 8.300 nan 0.000 0.511 259 L N 0.692 122.071 121.223 0.260 0.000 2.021 259 L HA -0.232 4.106 4.340 -0.003 0.000 0.215 259 L C 2.247 179.043 176.870 -0.123 0.000 1.074 259 L CA 1.816 56.724 54.840 0.113 0.000 0.760 259 L CB -0.921 41.213 42.059 0.125 0.000 0.889 259 L HN 0.180 nan 8.230 nan 0.000 0.433 260 V N -1.174 118.661 119.914 -0.131 0.000 2.307 260 V HA -0.322 3.797 4.120 -0.003 0.000 0.245 260 V C 2.475 178.399 176.094 -0.283 0.000 1.045 260 V CA 1.917 64.118 62.300 -0.165 0.000 1.024 260 V CB -0.449 31.303 31.823 -0.118 0.000 0.651 260 V HN 0.576 nan 8.190 nan 0.000 0.449 261 Q N -1.104 118.428 119.800 -0.447 0.000 2.364 261 Q HA -0.142 4.196 4.340 -0.003 0.000 0.209 261 Q C 2.124 177.706 176.000 -0.697 0.000 0.977 261 Q CA 1.286 56.695 55.803 -0.657 0.000 0.885 261 Q CB -0.057 28.035 28.738 -1.077 0.000 0.941 261 Q HN 0.558 nan 8.270 nan 0.000 0.464 262 M N -0.729 118.493 119.600 -0.630 0.000 2.506 262 M HA -0.107 4.372 4.480 -0.003 0.000 0.260 262 M C 1.599 177.756 176.300 -0.238 0.000 1.104 262 M CA 0.955 55.997 55.300 -0.430 0.000 1.112 262 M CB 0.223 32.556 32.600 -0.445 0.000 1.401 262 M HN 0.266 nan 8.290 nan 0.000 0.473 263 Q N 0.266 119.937 119.800 -0.214 0.000 2.033 263 Q HA 0.089 4.427 4.340 -0.003 0.000 0.196 263 Q C 0.614 176.542 176.000 -0.120 0.000 0.970 263 Q CA 0.751 56.474 55.803 -0.133 0.000 0.828 263 Q CB 0.121 28.793 28.738 -0.111 0.000 0.895 263 Q HN 0.583 nan 8.270 nan 0.000 0.440 264 G N 0.845 109.556 108.800 -0.148 0.000 3.414 264 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.504 264 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.504 264 G C 0.465 175.316 174.900 -0.080 0.000 0.936 264 G CA 0.082 45.110 45.100 -0.119 0.000 0.748 264 G HN 0.285 nan 8.290 nan 0.000 0.408 265 V N 1.016 120.885 119.914 -0.075 0.000 2.515 265 V HA 0.259 4.378 4.120 -0.003 0.000 0.250 265 V C 1.954 178.023 176.094 -0.042 0.000 1.058 265 V CA 2.070 64.338 62.300 -0.054 0.000 1.064 265 V CB -0.477 31.316 31.823 -0.049 0.000 0.675 265 V HN 1.886 nan 8.190 nan 0.000 0.461 266 G N 1.442 110.215 108.800 -0.044 0.000 3.727 266 G HA2 0.464 4.422 3.960 -0.003 0.000 0.301 266 G HA3 0.464 4.422 3.960 -0.003 0.000 0.301 266 G C -0.035 174.847 174.900 -0.031 0.000 1.128 266 G CA -0.353 44.728 45.100 -0.032 0.000 1.545 266 G HN 0.333 nan 8.290 nan 0.000 0.555 267 V N 1.703 121.600 119.914 -0.030 0.000 2.810 267 V HA -0.157 3.961 4.120 -0.003 0.000 0.290 267 V C 0.581 176.665 176.094 -0.017 0.000 1.029 267 V CA 0.536 62.821 62.300 -0.026 0.000 1.219 267 V CB -0.814 30.998 31.823 -0.019 0.000 0.829 267 V HN 0.824 nan 8.190 nan 0.000 0.457 268 D N 2.586 122.976 120.400 -0.017 0.000 2.688 268 D HA 0.086 4.724 4.640 -0.003 0.000 0.228 268 D C 0.428 176.730 176.300 0.003 0.000 1.116 268 D CA -0.336 53.660 54.000 -0.006 0.000 1.023 268 D CB -0.557 40.242 40.800 -0.002 0.000 1.100 268 D HN 0.509 nan 8.370 nan 0.000 0.487 269 N N 1.213 119.916 118.700 0.005 0.000 2.523 269 N HA -0.002 4.736 4.740 -0.003 0.000 0.208 269 N C -0.471 175.050 175.510 0.019 0.000 1.313 269 N CA 0.164 53.222 53.050 0.013 0.000 0.853 269 N CB 0.017 38.511 38.487 0.012 0.000 1.090 269 N HN 0.407 nan 8.380 nan 0.000 0.463 270 D N -1.298 119.112 120.400 0.016 0.000 2.383 270 D HA 0.149 4.787 4.640 -0.003 0.000 0.248 270 D C 1.384 177.698 176.300 0.024 0.000 1.170 270 D CA -0.163 53.848 54.000 0.018 0.000 0.977 270 D CB 0.570 41.375 40.800 0.009 0.000 1.120 270 D HN 0.181 nan 8.370 nan 0.000 0.481 271 G N 0.590 109.405 108.800 0.025 0.000 3.186 271 G HA2 -0.054 3.905 3.960 -0.003 0.000 0.214 271 G HA3 -0.054 3.905 3.960 -0.003 0.000 0.214 271 G C 0.817 175.735 174.900 0.031 0.000 1.222 271 G CA -0.201 44.915 45.100 0.026 0.000 0.921 271 G HN 0.390 nan 8.290 nan 0.000 0.504 272 I N 1.358 121.942 120.570 0.024 0.000 2.494 272 I HA 0.279 4.447 4.170 -0.003 0.000 0.289 272 I C -0.757 175.387 176.117 0.044 0.000 1.106 272 I CA 0.046 61.355 61.300 0.014 0.000 1.369 272 I CB -0.000 37.994 38.000 -0.010 0.000 1.410 272 I HN -0.124 nan 8.210 nan 0.000 0.523 273 L N 8.021 129.278 121.223 0.057 0.000 2.341 273 L HA 0.477 4.815 4.340 -0.003 0.000 0.278 273 L C -0.435 176.505 176.870 0.117 0.000 1.005 273 L CA -0.965 53.940 54.840 0.108 0.000 0.818 273 L CB 1.951 44.088 42.059 0.131 0.000 1.259 273 L HN 0.214 nan 8.230 nan 0.000 0.418 274 V N 4.530 124.554 119.914 0.184 0.000 2.364 274 V HA 0.342 4.460 4.120 -0.003 0.000 0.272 274 V C 0.225 176.560 176.094 0.403 0.000 1.036 274 V CA -0.288 62.168 62.300 0.260 0.000 0.880 274 V CB 1.652 33.660 31.823 0.307 0.000 0.991 274 V HN 0.532 nan 8.190 nan 0.000 0.460 275 L N 4.177 125.604 121.223 0.340 0.000 2.325 275 L HA 0.849 5.188 4.340 -0.003 0.000 0.279 275 L C 0.597 177.667 176.870 0.334 0.000 1.054 275 L CA -0.063 54.990 54.840 0.354 0.000 0.804 275 L CB 1.814 44.114 42.059 0.402 0.000 1.200 275 L HN 0.788 nan 8.230 nan 0.000 0.436 276 G N 1.723 110.578 108.800 0.092 0.000 2.642 276 G HA2 0.793 4.751 3.960 -0.003 0.000 0.293 276 G HA3 0.793 4.751 3.960 -0.003 0.000 0.293 276 G C -1.870 173.036 174.900 0.010 0.000 1.341 276 G CA -0.371 44.662 45.100 -0.113 0.000 0.916 276 G HN 0.783 nan 8.290 nan 0.000 0.474 277 A N -0.276 122.532 122.820 -0.019 0.000 2.520 277 A HA 0.934 5.253 4.320 -0.003 0.000 0.298 277 A C -0.571 176.964 177.584 -0.082 0.000 1.051 277 A CA -0.311 51.748 52.037 0.037 0.000 0.690 277 A CB 2.118 21.264 19.000 0.243 0.000 1.281 277 A HN 1.707 nan 8.150 nan 0.000 0.402 278 T N -0.096 114.402 114.554 -0.093 0.000 3.003 278 T HA 0.414 4.763 4.350 -0.003 0.000 0.354 278 T C -0.727 173.868 174.700 -0.174 0.000 1.651 278 T CA 0.114 62.113 62.100 -0.168 0.000 1.103 278 T CB 0.757 69.466 68.868 -0.266 0.000 1.450 278 T HN 1.221 nan 8.240 nan 0.000 0.484 279 N N 2.467 121.041 118.700 -0.209 0.000 2.204 279 N HA 0.289 5.027 4.740 -0.003 0.000 0.219 279 N C 0.511 175.798 175.510 -0.371 0.000 1.151 279 N CA -0.133 52.806 53.050 -0.186 0.000 0.867 279 N CB 0.045 38.474 38.487 -0.097 0.000 1.043 279 N HN 0.698 nan 8.380 nan 0.000 0.516 280 I N -4.731 115.442 120.570 -0.662 0.000 2.884 280 I HA 0.406 4.575 4.170 -0.003 0.000 0.317 280 I C -2.255 173.002 176.117 -1.432 0.000 1.498 280 I CA -1.547 58.944 61.300 -1.349 0.000 0.796 280 I CB 1.281 38.851 38.000 -0.717 0.000 2.162 280 I HN -0.252 nan 8.210 nan 0.000 0.603 281 P HA -0.174 nan 4.420 nan 0.000 0.218 281 P C 1.292 178.104 177.300 -0.813 0.000 1.148 281 P CA 1.695 64.156 63.100 -1.065 0.000 0.822 281 P CB -0.129 30.690 31.700 -1.468 0.000 0.784 282 W N 1.699 122.821 121.300 -0.296 0.000 2.387 282 W HA -0.068 4.591 4.660 -0.003 0.000 0.272 282 W C 1.675 178.238 176.519 0.074 0.000 1.224 282 W CA 1.026 58.405 57.345 0.057 0.000 1.210 282 W CB -2.182 27.302 29.460 0.040 0.000 1.125 282 W HN -0.130 nan 8.180 nan 0.000 0.572 283 V N -0.039 119.805 119.914 -0.117 0.000 3.510 283 V HA 0.122 4.241 4.120 -0.003 0.000 0.270 283 V C 0.943 177.049 176.094 0.019 0.000 1.201 283 V CA -0.104 62.213 62.300 0.029 0.000 1.166 283 V CB -1.076 30.703 31.823 -0.074 0.000 0.825 283 V HN 0.213 nan 8.190 nan 0.000 0.484 284 L N 0.519 121.750 121.223 0.013 0.000 2.466 284 L HA 0.404 4.742 4.340 -0.003 0.000 0.257 284 L C 0.385 177.328 176.870 0.122 0.000 1.189 284 L CA -0.309 54.560 54.840 0.047 0.000 0.813 284 L CB 0.181 42.267 42.059 0.045 0.000 1.118 284 L HN 0.171 nan 8.230 nan 0.000 0.471 285 D N 0.125 120.583 120.400 0.098 0.000 2.350 285 D HA 0.066 4.704 4.640 -0.003 0.000 0.249 285 D C 0.978 177.356 176.300 0.129 0.000 1.119 285 D CA 0.043 54.104 54.000 0.101 0.000 0.886 285 D CB 1.696 42.538 40.800 0.069 0.000 1.195 285 D HN 0.465 nan 8.370 nan 0.000 0.437 286 S N 1.890 117.659 115.700 0.114 0.000 2.365 286 S HA -0.255 4.214 4.470 -0.003 0.000 0.225 286 S C 1.932 176.587 174.600 0.091 0.000 1.039 286 S CA 1.424 59.684 58.200 0.100 0.000 1.033 286 S CB -0.081 63.150 63.200 0.052 0.000 0.887 286 S HN 0.671 nan 8.310 nan 0.000 0.447 287 A N 1.602 124.467 122.820 0.075 0.000 1.908 287 A HA -0.077 4.242 4.320 -0.003 0.000 0.218 287 A C 2.102 179.739 177.584 0.089 0.000 1.181 287 A CA 1.244 53.320 52.037 0.066 0.000 0.627 287 A CB -0.582 18.451 19.000 0.055 0.000 0.818 287 A HN 0.388 nan 8.150 nan 0.000 0.445 288 I N -0.677 119.964 120.570 0.119 0.000 2.162 288 I HA -0.155 4.014 4.170 -0.003 0.000 0.238 288 I C 2.546 178.801 176.117 0.231 0.000 1.076 288 I CA 1.521 62.919 61.300 0.164 0.000 1.353 288 I CB -1.166 36.919 38.000 0.140 0.000 1.063 288 I HN 0.422 nan 8.210 nan 0.000 0.408 289 R N 0.936 121.595 120.500 0.264 0.000 2.115 289 R HA -0.203 4.135 4.340 -0.003 0.000 0.239 289 R C 2.205 178.689 176.300 0.307 0.000 1.133 289 R CA 1.756 58.070 56.100 0.356 0.000 0.935 289 R CB -0.247 30.256 30.300 0.338 0.000 0.853 289 R HN 0.287 nan 8.270 nan 0.000 0.433 290 R N 0.014 120.623 120.500 0.182 0.000 2.377 290 R HA -0.022 4.317 4.340 -0.003 0.000 0.207 290 R C 1.859 178.204 176.300 0.075 0.000 1.075 290 R CA 0.346 56.519 56.100 0.123 0.000 1.035 290 R CB -0.021 30.322 30.300 0.072 0.000 0.857 290 R HN 0.200 nan 8.270 nan 0.000 0.475 291 R N -0.263 120.242 120.500 0.008 0.000 2.275 291 R HA 0.056 4.394 4.340 -0.003 0.000 0.199 291 R C -0.150 175.952 176.300 -0.329 0.000 0.989 291 R CA 0.551 56.537 56.100 -0.190 0.000 1.016 291 R CB 0.299 30.417 30.300 -0.303 0.000 0.918 291 R HN 0.053 nan 8.270 nan 0.000 0.473 292 F N 0.658 120.703 119.950 0.157 0.000 2.325 292 F HA 0.207 4.732 4.527 -0.003 0.000 0.369 292 F C 0.852 176.724 175.800 0.120 0.000 1.095 292 F CA -0.657 57.429 58.000 0.145 0.000 1.082 292 F CB 1.578 40.663 39.000 0.142 0.000 1.289 292 F HN -0.172 nan 8.300 nan 0.000 0.462 293 E N 0.574 120.924 120.200 0.249 0.000 2.371 293 E HA -0.058 4.290 4.350 -0.003 0.000 0.194 293 E C 0.332 176.937 176.600 0.009 0.000 1.012 293 E CA 0.361 56.889 56.400 0.214 0.000 0.860 293 E CB 0.180 30.124 29.700 0.406 0.000 0.811 293 E HN 0.196 nan 8.360 nan 0.000 0.502 294 K N 1.277 121.569 120.400 -0.180 0.000 2.265 294 K HA 0.346 4.664 4.320 -0.003 0.000 0.267 294 K C -1.083 175.478 176.600 -0.066 0.000 0.994 294 K CA -0.427 55.595 56.287 -0.441 0.000 0.860 294 K CB 0.776 32.708 32.500 -0.948 0.000 1.099 294 K HN -0.193 nan 8.250 nan 0.000 0.448 295 R N 4.794 125.316 120.500 0.037 0.000 2.502 295 R HA 0.481 4.819 4.340 -0.003 0.000 0.300 295 R C -0.733 175.765 176.300 0.330 0.000 0.984 295 R CA -0.584 55.661 56.100 0.242 0.000 0.882 295 R CB 1.309 31.793 30.300 0.307 0.000 1.180 295 R HN 0.537 nan 8.270 nan 0.000 0.444 296 I N 2.641 123.365 120.570 0.257 0.000 2.377 296 I HA 0.257 4.425 4.170 -0.003 0.000 0.293 296 I C -0.708 175.293 176.117 -0.193 0.000 0.987 296 I CA -1.106 60.242 61.300 0.081 0.000 1.185 296 I CB 1.168 39.162 38.000 -0.009 0.000 1.341 296 I HN 0.503 nan 8.210 nan 0.000 0.455 297 Y N 7.393 127.406 120.300 -0.478 0.000 2.350 297 Y HA 0.423 4.972 4.550 -0.003 0.000 0.340 297 Y C -0.459 175.194 175.900 -0.413 0.000 1.006 297 Y CA -0.800 56.789 58.100 -0.852 0.000 1.166 297 Y CB 0.654 38.734 38.460 -0.634 0.000 1.168 297 Y HN 0.301 nan 8.280 nan 0.000 0.502 298 I N 10.056 130.058 120.570 -0.947 0.000 2.307 298 I HA 0.263 4.431 4.170 -0.003 0.000 0.287 298 I C -2.290 173.234 176.117 -0.989 0.000 1.054 298 I CA -2.738 58.151 61.300 -0.686 0.000 1.218 298 I CB 0.586 38.352 38.000 -0.390 0.000 1.398 298 I HN 0.505 nan 8.210 nan 0.000 0.475 299 P HA 0.301 nan 4.420 nan 0.000 0.282 299 P C -0.415 176.766 177.300 -0.197 0.000 1.287 299 P CA -0.669 62.127 63.100 -0.507 0.000 0.792 299 P CB 1.364 32.996 31.700 -0.113 0.000 1.163 300 L N 1.413 122.600 121.223 -0.060 0.000 2.380 300 L HA 0.265 4.603 4.340 -0.003 0.000 0.273 300 L C -1.428 175.443 176.870 0.002 0.000 1.138 300 L CA -1.849 52.981 54.840 -0.016 0.000 0.832 300 L CB -0.335 41.739 42.059 0.025 0.000 1.124 300 L HN 0.325 nan 8.230 nan 0.000 0.454 301 P HA 0.010 nan 4.420 nan 0.000 0.265 301 P C -0.565 176.763 177.300 0.047 0.000 1.193 301 P CA 0.024 63.138 63.100 0.023 0.000 0.765 301 P CB 0.702 32.415 31.700 0.022 0.000 0.823 302 E N 1.191 121.425 120.200 0.056 0.000 2.369 302 E HA 0.206 4.554 4.350 -0.003 0.000 0.255 302 E C 1.534 178.170 176.600 0.060 0.000 1.172 302 E CA -0.435 56.005 56.400 0.067 0.000 0.932 302 E CB 0.545 30.301 29.700 0.094 0.000 1.040 302 E HN 0.464 nan 8.360 nan 0.000 0.454 303 A N 1.932 124.763 122.820 0.018 0.000 1.892 303 A HA -0.260 4.059 4.320 -0.003 0.000 0.218 303 A C 1.786 179.344 177.584 -0.044 0.000 1.188 303 A CA 1.663 53.678 52.037 -0.038 0.000 0.631 303 A CB -0.820 18.101 19.000 -0.132 0.000 0.822 303 A HN 0.645 nan 8.150 nan 0.000 0.447 304 H N -0.575 118.526 119.070 0.050 0.000 2.319 304 H HA -0.118 4.436 4.556 -0.003 0.000 0.299 304 H C 2.537 177.891 175.328 0.043 0.000 1.092 304 H CA 1.724 57.798 56.048 0.043 0.000 1.302 304 H CB -0.579 29.200 29.762 0.027 0.000 1.373 304 H HN 0.544 nan 8.280 nan 0.000 0.497 305 A N 0.970 123.883 122.820 0.154 0.000 2.067 305 A HA -0.134 4.184 4.320 -0.003 0.000 0.219 305 A C 2.519 180.141 177.584 0.064 0.000 1.158 305 A CA 0.950 53.038 52.037 0.085 0.000 0.661 305 A CB -0.360 18.677 19.000 0.061 0.000 0.801 305 A HN 0.268 nan 8.150 nan 0.000 0.452 306 R N -0.626 119.924 120.500 0.084 0.000 2.062 306 R HA -0.058 4.280 4.340 -0.003 0.000 0.231 306 R C 2.513 178.940 176.300 0.212 0.000 1.136 306 R CA 1.235 57.395 56.100 0.100 0.000 0.948 306 R CB -0.370 30.010 30.300 0.134 0.000 0.845 306 R HN 0.486 nan 8.270 nan 0.000 0.430 307 A N 0.825 123.790 122.820 0.241 0.000 1.908 307 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 307 A C 2.276 179.985 177.584 0.209 0.000 1.181 307 A CA 1.780 54.009 52.037 0.320 0.000 0.627 307 A CB -0.687 18.432 19.000 0.197 0.000 0.818 307 A HN 0.462 nan 8.150 nan 0.000 0.445 308 A N -0.954 121.913 122.820 0.079 0.000 2.070 308 A HA -0.073 4.246 4.320 -0.003 0.000 0.220 308 A C 2.174 179.707 177.584 -0.084 0.000 1.159 308 A CA 1.714 53.732 52.037 -0.032 0.000 0.656 308 A CB -0.501 18.486 19.000 -0.021 0.000 0.800 308 A HN 0.566 nan 8.150 nan 0.000 0.453 309 M N -2.179 117.387 119.600 -0.058 0.000 2.193 309 M HA 0.026 4.505 4.480 -0.003 0.000 0.265 309 M C 1.854 178.101 176.300 -0.089 0.000 1.071 309 M CA 1.217 56.418 55.300 -0.164 0.000 1.140 309 M CB -0.337 32.194 32.600 -0.115 0.000 1.369 309 M HN 0.473 nan 8.290 nan 0.000 0.423 310 F N 0.170 120.156 119.950 0.060 0.000 2.069 310 F HA -0.258 4.267 4.527 -0.003 0.000 0.298 310 F C 2.681 178.522 175.800 0.068 0.000 1.113 310 F CA 1.635 59.723 58.000 0.146 0.000 1.214 310 F CB -0.540 38.620 39.000 0.265 0.000 0.978 310 F HN 0.067 nan 8.300 nan 0.000 0.474 311 R N 0.751 121.232 120.500 -0.032 0.000 2.094 311 R HA -0.206 4.133 4.340 -0.003 0.000 0.239 311 R C 2.155 178.342 176.300 -0.189 0.000 1.137 311 R CA 1.867 57.685 56.100 -0.471 0.000 0.943 311 R CB -0.572 29.267 30.300 -0.769 0.000 0.850 311 R HN 0.308 nan 8.270 nan 0.000 0.433 312 L N -1.203 119.890 121.223 -0.216 0.000 1.994 312 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 312 L C 2.157 178.915 176.870 -0.188 0.000 1.071 312 L CA 1.730 56.426 54.840 -0.239 0.000 0.745 312 L CB -0.802 41.040 42.059 -0.361 0.000 0.892 312 L HN 0.395 nan 8.230 nan 0.000 0.431 313 H N -0.936 118.118 119.070 -0.028 0.000 2.568 313 H HA -0.097 4.457 4.556 -0.003 0.000 0.281 313 H C 1.796 177.135 175.328 0.018 0.000 1.028 313 H CA 0.366 56.398 56.048 -0.026 0.000 1.199 313 H CB 0.277 29.997 29.762 -0.069 0.000 1.352 313 H HN 0.172 nan 8.280 nan 0.000 0.605 314 L N -1.171 120.128 121.223 0.126 0.000 2.356 314 L HA 0.228 4.566 4.340 -0.003 0.000 0.193 314 L C 1.765 178.683 176.870 0.079 0.000 1.087 314 L CA 1.116 56.035 54.840 0.131 0.000 0.817 314 L CB -0.407 41.773 42.059 0.200 0.000 1.035 314 L HN 0.415 nan 8.230 nan 0.000 0.482 315 G N -0.223 108.603 108.800 0.044 0.000 2.632 315 G HA2 -0.483 3.475 3.960 -0.003 0.000 0.322 315 G HA3 -0.483 3.475 3.960 -0.003 0.000 0.322 315 G C 1.003 175.924 174.900 0.034 0.000 1.326 315 G CA 1.276 46.388 45.100 0.019 0.000 0.986 315 G HN 0.730 nan 8.290 nan 0.000 0.541 316 S N -0.670 115.043 115.700 0.022 0.000 2.547 316 S HA 0.035 4.503 4.470 -0.003 0.000 0.255 316 S C 1.094 175.713 174.600 0.032 0.000 0.977 316 S CA 2.017 60.231 58.200 0.023 0.000 0.960 316 S CB -0.739 62.469 63.200 0.015 0.000 0.746 316 S HN 1.076 nan 8.310 nan 0.000 0.532 317 T N 3.297 117.876 114.554 0.042 0.000 2.910 317 T HA 0.201 4.549 4.350 -0.003 0.000 0.293 317 T C -0.009 174.721 174.700 0.051 0.000 1.015 317 T CA -0.510 61.617 62.100 0.045 0.000 1.094 317 T CB 0.744 69.643 68.868 0.051 0.000 0.968 317 T HN 0.229 nan 8.240 nan 0.000 0.521 318 Q N 3.237 123.063 119.800 0.043 0.000 2.271 318 Q HA 0.225 4.563 4.340 -0.003 0.000 0.273 318 Q C 0.134 176.162 176.000 0.047 0.000 1.051 318 Q CA 0.279 56.107 55.803 0.041 0.000 0.901 318 Q CB 0.265 29.023 28.738 0.032 0.000 1.174 318 Q HN 0.867 nan 8.270 nan 0.000 0.385 319 N N -1.554 117.176 118.700 0.050 0.000 2.927 319 N HA 0.302 5.041 4.740 -0.003 0.000 0.248 319 N C -1.226 174.301 175.510 0.029 0.000 1.443 319 N CA -0.737 52.340 53.050 0.044 0.000 0.870 319 N CB 0.986 39.513 38.487 0.067 0.000 1.444 319 N HN 0.170 nan 8.380 nan 0.000 0.519 320 S N 0.122 115.825 115.700 0.004 0.000 2.256 320 S HA 0.390 4.858 4.470 -0.003 0.000 0.210 320 S C -0.883 173.679 174.600 -0.063 0.000 1.329 320 S CA -0.774 57.417 58.200 -0.016 0.000 1.267 320 S CB -0.400 62.791 63.200 -0.016 0.000 1.086 320 S HN 0.476 nan 8.310 nan 0.000 0.468 321 L N 3.128 124.293 121.223 -0.096 0.000 2.296 321 L HA 0.549 4.887 4.340 -0.003 0.000 0.286 321 L C 0.588 177.315 176.870 -0.239 0.000 1.023 321 L CA -0.145 54.525 54.840 -0.283 0.000 0.812 321 L CB 1.756 43.482 42.059 -0.556 0.000 1.223 321 L HN 0.618 nan 8.230 nan 0.000 0.421 322 T N -1.412 112.998 114.554 -0.239 0.000 2.918 322 T HA 0.165 4.513 4.350 -0.003 0.000 0.283 322 T C 0.976 175.651 174.700 -0.041 0.000 1.001 322 T CA -0.622 61.427 62.100 -0.085 0.000 1.041 322 T CB 1.946 70.779 68.868 -0.059 0.000 1.028 322 T HN 0.562 nan 8.240 nan 0.000 0.511 323 E N 1.462 121.750 120.200 0.147 0.000 2.171 323 E HA -0.183 4.165 4.350 -0.003 0.000 0.197 323 E C 2.090 178.782 176.600 0.154 0.000 0.997 323 E CA 1.934 58.497 56.400 0.272 0.000 0.810 323 E CB -0.896 28.903 29.700 0.165 0.000 0.738 323 E HN 0.798 nan 8.360 nan 0.000 0.467 324 A N 0.659 123.502 122.820 0.037 0.000 1.898 324 A HA -0.181 4.137 4.320 -0.003 0.000 0.216 324 A C 1.937 179.480 177.584 -0.068 0.000 1.181 324 A CA 1.736 53.769 52.037 -0.006 0.000 0.620 324 A CB -0.646 18.340 19.000 -0.024 0.000 0.819 324 A HN 0.302 nan 8.150 nan 0.000 0.442 325 D N -0.643 119.654 120.400 -0.172 0.000 2.144 325 D HA -0.122 4.516 4.640 -0.003 0.000 0.199 325 D C 1.617 177.712 176.300 -0.342 0.000 0.984 325 D CA 1.098 54.918 54.000 -0.301 0.000 0.834 325 D CB -0.452 40.088 40.800 -0.434 0.000 0.955 325 D HN 0.565 nan 8.370 nan 0.000 0.465 326 F N 1.128 121.018 119.950 -0.101 0.000 2.134 326 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 326 F C 2.641 178.380 175.800 -0.102 0.000 1.097 326 F CA 0.640 58.575 58.000 -0.108 0.000 1.264 326 F CB -0.091 38.903 39.000 -0.011 0.000 1.001 326 F HN -0.136 nan 8.300 nan 0.000 0.479 327 Q N 0.428 120.295 119.800 0.112 0.000 2.084 327 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 327 Q C 2.093 178.075 176.000 -0.031 0.000 0.978 327 Q CA 1.427 57.257 55.803 0.046 0.000 0.844 327 Q CB -0.737 28.024 28.738 0.038 0.000 0.898 327 Q HN 0.543 nan 8.270 nan 0.000 0.426 328 E N 0.440 120.593 120.200 -0.077 0.000 2.085 328 E HA -0.159 4.189 4.350 -0.003 0.000 0.194 328 E C 2.097 178.599 176.600 -0.164 0.000 0.994 328 E CA 0.676 57.009 56.400 -0.111 0.000 0.801 328 E CB 0.020 29.642 29.700 -0.129 0.000 0.743 328 E HN 0.263 nan 8.360 nan 0.000 0.453 329 L N -0.264 120.793 121.223 -0.277 0.000 2.027 329 L HA -0.070 4.268 4.340 -0.003 0.000 0.206 329 L C 2.658 179.403 176.870 -0.208 0.000 1.074 329 L CA 1.163 55.717 54.840 -0.476 0.000 0.745 329 L CB -0.740 40.623 42.059 -1.159 0.000 0.898 329 L HN 0.271 nan 8.230 nan 0.000 0.433 330 G N -0.066 108.711 108.800 -0.040 0.000 2.476 330 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.218 330 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.218 330 G C 1.714 176.643 174.900 0.048 0.000 1.164 330 G CA 1.116 46.295 45.100 0.131 0.000 0.768 330 G HN 0.281 nan 8.290 nan 0.000 0.560 331 R N 0.331 120.824 120.500 -0.013 0.000 2.073 331 R HA -0.038 4.300 4.340 -0.003 0.000 0.234 331 R C 2.271 178.566 176.300 -0.007 0.000 1.134 331 R CA 1.382 57.470 56.100 -0.019 0.000 0.952 331 R CB -0.137 30.141 30.300 -0.037 0.000 0.850 331 R HN 0.128 nan 8.270 nan 0.000 0.433 332 K N 0.127 120.504 120.400 -0.038 0.000 2.439 332 K HA -0.039 4.279 4.320 -0.003 0.000 0.197 332 K C 1.046 177.642 176.600 -0.007 0.000 1.041 332 K CA 1.373 57.638 56.287 -0.036 0.000 0.970 332 K CB 0.240 32.685 32.500 -0.092 0.000 0.773 332 K HN 0.395 nan 8.250 nan 0.000 0.479 333 T N -0.720 113.841 114.554 0.011 0.000 3.287 333 T HA 0.055 4.404 4.350 -0.003 0.000 0.253 333 T C 0.141 175.016 174.700 0.291 0.000 0.975 333 T CA -0.656 61.455 62.100 0.017 0.000 0.912 333 T CB -0.143 68.685 68.868 -0.067 0.000 1.071 333 T HN -0.119 nan 8.240 nan 0.000 0.578 334 D N 1.880 122.410 120.400 0.216 0.000 2.520 334 D HA 0.226 4.864 4.640 -0.003 0.000 0.243 334 D C 1.525 177.953 176.300 0.214 0.000 1.160 334 D CA 2.010 56.114 54.000 0.173 0.000 0.877 334 D CB -0.044 40.819 40.800 0.104 0.000 1.150 334 D HN 0.617 nan 8.370 nan 0.000 0.494 335 G N 2.956 111.847 108.800 0.151 0.000 2.175 335 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.244 335 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.244 335 G C 0.061 174.956 174.900 -0.008 0.000 0.982 335 G CA 0.138 45.268 45.100 0.050 0.000 0.641 335 G HN 0.508 nan 8.290 nan 0.000 0.527 336 Y N 2.067 122.374 120.300 0.011 0.000 2.307 336 Y HA 0.550 5.098 4.550 -0.003 0.000 0.324 336 Y C 1.316 177.200 175.900 -0.027 0.000 1.238 336 Y CA -0.043 58.053 58.100 -0.006 0.000 1.280 336 Y CB 1.263 39.722 38.460 -0.001 0.000 1.248 336 Y HN 0.369 nan 8.280 nan 0.000 0.508 337 S N -0.144 115.610 115.700 0.091 0.000 2.707 337 S HA 0.426 4.894 4.470 -0.003 0.000 0.276 337 S C 1.290 175.885 174.600 -0.008 0.000 1.179 337 S CA -0.353 57.857 58.200 0.017 0.000 0.992 337 S CB 1.155 64.343 63.200 -0.021 0.000 1.030 337 S HN 0.879 nan 8.310 nan 0.000 0.554 338 G N 0.078 108.847 108.800 -0.051 0.000 2.408 338 G HA2 0.075 4.033 3.960 -0.003 0.000 0.217 338 G HA3 0.075 4.033 3.960 -0.003 0.000 0.217 338 G C 1.481 176.291 174.900 -0.150 0.000 1.150 338 G CA 0.608 45.653 45.100 -0.093 0.000 0.776 338 G HN 1.045 nan 8.290 nan 0.000 0.542 339 A N 0.958 123.704 122.820 -0.124 0.000 1.933 339 A HA -0.040 4.278 4.320 -0.003 0.000 0.218 339 A C 2.079 179.592 177.584 -0.117 0.000 1.175 339 A CA 1.966 53.919 52.037 -0.140 0.000 0.628 339 A CB -0.325 18.617 19.000 -0.096 0.000 0.814 339 A HN 0.269 nan 8.150 nan 0.000 0.444 340 D N 0.063 120.433 120.400 -0.050 0.000 2.097 340 D HA -0.108 4.530 4.640 -0.003 0.000 0.195 340 D C 1.900 178.181 176.300 -0.031 0.000 0.989 340 D CA 1.257 55.274 54.000 0.027 0.000 0.827 340 D CB -0.265 40.651 40.800 0.194 0.000 0.966 340 D HN 0.514 nan 8.370 nan 0.000 0.456 341 I N 0.577 121.067 120.570 -0.133 0.000 2.315 341 I HA -0.226 3.942 4.170 -0.003 0.000 0.248 341 I C 2.545 178.462 176.117 -0.332 0.000 1.117 341 I CA 0.650 61.752 61.300 -0.329 0.000 1.404 341 I CB -0.203 37.450 38.000 -0.579 0.000 1.071 341 I HN -0.071 nan 8.210 nan 0.000 0.419 342 S N 1.066 116.536 115.700 -0.382 0.000 2.400 342 S HA -0.165 4.304 4.470 -0.003 0.000 0.232 342 S C 2.054 176.476 174.600 -0.296 0.000 1.025 342 S CA 1.176 59.057 58.200 -0.531 0.000 0.993 342 S CB -0.123 62.733 63.200 -0.574 0.000 0.808 342 S HN 0.247 nan 8.310 nan 0.000 0.478 343 I N 1.470 121.929 120.570 -0.186 0.000 2.233 343 I HA -0.069 4.100 4.170 -0.003 0.000 0.243 343 I C 2.291 178.367 176.117 -0.069 0.000 1.093 343 I CA 0.993 62.230 61.300 -0.105 0.000 1.380 343 I CB -1.279 36.685 38.000 -0.061 0.000 1.067 343 I HN 0.369 nan 8.210 nan 0.000 0.413 344 I N 0.364 120.900 120.570 -0.056 0.000 2.099 344 I HA -0.295 3.873 4.170 -0.003 0.000 0.239 344 I C 2.593 178.723 176.117 0.022 0.000 1.066 344 I CA 1.314 62.612 61.300 -0.003 0.000 1.324 344 I CB -0.469 37.551 38.000 0.033 0.000 1.037 344 I HN -0.018 nan 8.210 nan 0.000 0.401 345 V N 0.864 120.790 119.914 0.019 0.000 2.380 345 V HA -0.313 3.805 4.120 -0.003 0.000 0.251 345 V C 2.597 178.709 176.094 0.030 0.000 1.063 345 V CA 2.144 64.488 62.300 0.074 0.000 1.055 345 V CB -0.881 30.999 31.823 0.096 0.000 0.657 345 V HN 0.405 nan 8.190 nan 0.000 0.455 346 R N 0.812 121.297 120.500 -0.025 0.000 2.096 346 R HA -0.187 4.152 4.340 -0.003 0.000 0.235 346 R C 1.942 178.238 176.300 -0.006 0.000 1.127 346 R CA 2.208 58.294 56.100 -0.024 0.000 0.968 346 R CB -0.828 29.439 30.300 -0.055 0.000 0.861 346 R HN 0.637 nan 8.270 nan 0.000 0.440 347 D N -0.604 119.793 120.400 -0.006 0.000 2.077 347 D HA -0.082 4.556 4.640 -0.003 0.000 0.196 347 D C 1.705 178.013 176.300 0.014 0.000 0.986 347 D CA 1.881 55.881 54.000 0.000 0.000 0.829 347 D CB -0.273 40.525 40.800 -0.004 0.000 0.983 347 D HN 0.300 nan 8.370 nan 0.000 0.453 348 A N -0.107 122.728 122.820 0.025 0.000 1.978 348 A HA -0.110 4.208 4.320 -0.003 0.000 0.220 348 A C 2.207 179.818 177.584 0.045 0.000 1.170 348 A CA 1.166 53.226 52.037 0.037 0.000 0.636 348 A CB -0.914 18.114 19.000 0.046 0.000 0.810 348 A HN 0.400 nan 8.150 nan 0.000 0.448 349 L N -1.709 119.540 121.223 0.043 0.000 2.079 349 L HA -0.110 4.228 4.340 -0.003 0.000 0.210 349 L C 2.322 179.209 176.870 0.028 0.000 1.081 349 L CA 2.029 56.894 54.840 0.042 0.000 0.752 349 L CB -0.281 41.800 42.059 0.037 0.000 0.896 349 L HN 0.397 nan 8.230 nan 0.000 0.433 350 M N -1.325 118.286 119.600 0.018 0.000 2.659 350 M HA -0.065 4.413 4.480 -0.003 0.000 0.243 350 M C 1.828 178.136 176.300 0.013 0.000 1.111 350 M CA 0.861 56.165 55.300 0.007 0.000 1.070 350 M CB -0.272 32.328 32.600 -0.001 0.000 1.525 350 M HN 0.213 nan 8.290 nan 0.000 0.517 351 Q N 0.377 120.195 119.800 0.030 0.000 2.030 351 Q HA -0.079 4.259 4.340 -0.003 0.000 0.204 351 Q C -0.586 175.432 176.000 0.030 0.000 0.986 351 Q CA 1.920 57.750 55.803 0.044 0.000 0.843 351 Q CB -1.909 26.876 28.738 0.077 0.000 0.904 351 Q HN 0.299 nan 8.270 nan 0.000 0.420 352 P HA -0.102 nan 4.420 nan 0.000 0.219 352 P C 1.460 178.761 177.300 0.001 0.000 1.146 352 P CA 0.974 64.082 63.100 0.014 0.000 0.808 352 P CB 0.027 31.738 31.700 0.018 0.000 0.779 353 V N -0.349 119.560 119.914 -0.008 0.000 2.379 353 V HA -0.180 3.939 4.120 -0.003 0.000 0.245 353 V C 2.375 178.441 176.094 -0.047 0.000 1.044 353 V CA 1.641 63.919 62.300 -0.037 0.000 1.036 353 V CB -0.955 30.841 31.823 -0.045 0.000 0.664 353 V HN 0.080 nan 8.190 nan 0.000 0.453 354 R N 0.386 120.873 120.500 -0.022 0.000 2.092 354 R HA -0.103 4.236 4.340 -0.003 0.000 0.231 354 R C 2.351 178.647 176.300 -0.005 0.000 1.119 354 R CA 1.197 57.288 56.100 -0.014 0.000 0.970 354 R CB -0.286 30.019 30.300 0.008 0.000 0.864 354 R HN 0.501 nan 8.270 nan 0.000 0.440 355 K N 0.166 120.563 120.400 -0.004 0.000 2.211 355 K HA -0.047 4.271 4.320 -0.003 0.000 0.203 355 K C 1.933 178.518 176.600 -0.025 0.000 1.050 355 K CA 0.885 57.160 56.287 -0.019 0.000 0.945 355 K CB 0.106 32.587 32.500 -0.032 0.000 0.732 355 K HN -0.004 nan 8.250 nan 0.000 0.451 356 V N 1.107 121.024 119.914 0.004 0.000 2.488 356 V HA -0.179 3.939 4.120 -0.003 0.000 0.246 356 V C 2.305 178.483 176.094 0.140 0.000 1.046 356 V CA 1.417 63.772 62.300 0.092 0.000 1.053 356 V CB -0.197 31.683 31.823 0.095 0.000 0.679 356 V HN 0.312 nan 8.190 nan 0.000 0.458 357 Q N 0.373 120.154 119.800 -0.032 0.000 2.046 357 Q HA -0.173 4.165 4.340 -0.003 0.000 0.200 357 Q C 2.405 178.529 176.000 0.206 0.000 0.975 357 Q CA 2.088 57.834 55.803 -0.095 0.000 0.836 357 Q CB -0.083 28.559 28.738 -0.160 0.000 0.896 357 Q HN 0.767 nan 8.270 nan 0.000 0.428 358 S N -0.251 115.521 115.700 0.120 0.000 2.470 358 S HA 0.197 4.666 4.470 -0.003 0.000 0.225 358 S C 0.899 175.567 174.600 0.115 0.000 1.006 358 S CA 0.118 58.392 58.200 0.122 0.000 0.934 358 S CB -0.148 63.090 63.200 0.064 0.000 0.778 358 S HN 0.406 nan 8.310 nan 0.000 0.517 359 A N 1.898 124.765 122.820 0.078 0.000 2.577 359 A HA 0.374 4.692 4.320 -0.003 0.000 0.233 359 A C 1.358 178.991 177.584 0.082 0.000 1.076 359 A CA 0.654 52.671 52.037 -0.033 0.000 0.767 359 A CB -0.054 18.717 19.000 -0.382 0.000 1.017 359 A HN 0.709 nan 8.150 nan 0.000 0.511 360 T N -2.154 112.421 114.554 0.035 0.000 2.975 360 T HA 0.364 4.713 4.350 -0.003 0.000 0.261 360 T C 0.251 174.871 174.700 -0.135 0.000 0.984 360 T CA 0.497 62.607 62.100 0.016 0.000 0.911 360 T CB -0.131 68.752 68.868 0.026 0.000 1.127 360 T HN 0.737 nan 8.240 nan 0.000 0.514 361 H N -0.599 118.491 119.070 0.032 0.000 2.930 361 H HA 0.676 5.231 4.556 -0.002 0.000 0.371 361 H C -1.820 173.484 175.328 -0.041 0.000 1.169 361 H CA -0.821 55.280 56.048 0.088 0.000 1.157 361 H CB 1.605 31.375 29.762 0.014 0.000 1.789 361 H HN 0.103 nan 8.280 nan 0.000 0.547 362 F N 0.832 120.866 119.950 0.140 0.000 2.569 362 F HA 0.426 4.952 4.527 -0.003 0.000 0.312 362 F C -0.338 175.505 175.800 0.071 0.000 1.109 362 F CA -0.966 57.086 58.000 0.087 0.000 0.919 362 F CB 1.840 40.877 39.000 0.062 0.000 1.211 362 F HN 0.220 nan 8.300 nan 0.000 0.446 363 K N 1.560 122.080 120.400 0.199 0.000 2.098 363 K HA 0.473 4.791 4.320 -0.003 0.000 0.258 363 K C -0.705 175.968 176.600 0.122 0.000 0.973 363 K CA -1.108 55.252 56.287 0.122 0.000 0.898 363 K CB 1.774 34.310 32.500 0.061 0.000 1.057 363 K HN 0.459 nan 8.250 nan 0.000 0.447 364 K N 1.769 122.219 120.400 0.083 0.000 2.205 364 K HA 0.268 4.586 4.320 -0.003 0.000 0.279 364 K C -0.528 176.102 176.600 0.050 0.000 1.027 364 K CA -0.519 55.807 56.287 0.065 0.000 0.932 364 K CB 0.893 33.420 32.500 0.046 0.000 1.032 364 K HN 0.508 nan 8.250 nan 0.000 0.466 365 V N 0.366 120.308 119.914 0.047 0.000 3.156 365 V HA 0.612 4.730 4.120 -0.003 0.000 0.310 365 V C -1.039 175.072 176.094 0.028 0.000 1.234 365 V CA -1.283 61.038 62.300 0.035 0.000 1.065 365 V CB 1.698 33.543 31.823 0.037 0.000 1.088 365 V HN 0.819 nan 8.190 nan 0.000 0.451 366 R N -0.054 120.459 120.500 0.021 0.000 2.486 366 R HA 0.788 5.126 4.340 -0.003 0.000 0.286 366 R C -0.087 176.224 176.300 0.019 0.000 0.999 366 R CA 0.505 56.615 56.100 0.018 0.000 0.993 366 R CB 1.375 31.683 30.300 0.013 0.000 1.084 366 R HN 1.650 nan 8.270 nan 0.000 0.487 367 G N 3.068 111.879 108.800 0.018 0.000 2.338 367 G HA2 0.199 4.157 3.960 -0.003 0.000 0.295 367 G HA3 0.199 4.157 3.960 -0.003 0.000 0.295 367 G C -3.122 171.788 174.900 0.017 0.000 1.461 367 G CA -1.084 44.027 45.100 0.019 0.000 0.817 367 G HN 0.405 nan 8.290 nan 0.000 0.556 368 P HA 0.291 nan 4.420 nan 0.000 0.268 368 P C 0.348 177.657 177.300 0.016 0.000 1.204 368 P CA 0.085 63.194 63.100 0.015 0.000 0.768 368 P CB 1.166 32.875 31.700 0.015 0.000 0.842 369 S N 2.927 118.635 115.700 0.014 0.000 2.549 369 S HA 0.008 4.476 4.470 -0.003 0.000 0.286 369 S C 1.438 176.046 174.600 0.014 0.000 1.314 369 S CA -0.180 58.028 58.200 0.013 0.000 1.062 369 S CB 0.186 63.393 63.200 0.011 0.000 0.865 369 S HN 0.195 nan 8.310 nan 0.000 0.498 370 R N 3.666 124.176 120.500 0.015 0.000 2.120 370 R HA 0.028 4.366 4.340 -0.003 0.000 0.234 370 R C 2.277 178.584 176.300 0.012 0.000 1.123 370 R CA 1.889 57.999 56.100 0.016 0.000 0.975 370 R CB -1.158 29.152 30.300 0.018 0.000 0.866 370 R HN 0.728 nan 8.270 nan 0.000 0.446 371 A N -0.652 122.174 122.820 0.011 0.000 1.975 371 A HA 0.006 4.324 4.320 -0.003 0.000 0.215 371 A C 0.313 177.901 177.584 0.008 0.000 1.170 371 A CA 0.779 52.821 52.037 0.008 0.000 0.656 371 A CB 0.224 19.229 19.000 0.007 0.000 0.821 371 A HN 0.172 nan 8.150 nan 0.000 0.449 372 D N -1.379 119.026 120.400 0.008 0.000 2.476 372 D HA 0.232 4.870 4.640 -0.003 0.000 0.251 372 D C -2.225 174.080 176.300 0.009 0.000 1.291 372 D CA -1.571 52.433 54.000 0.007 0.000 0.939 372 D CB 1.806 42.610 40.800 0.006 0.000 1.221 372 D HN -0.034 nan 8.370 nan 0.000 0.567 373 P HA -0.157 nan 4.420 nan 0.000 0.216 373 P C 0.452 177.758 177.300 0.009 0.000 1.150 373 P CA 0.928 64.034 63.100 0.010 0.000 0.843 373 P CB 0.079 31.785 31.700 0.010 0.000 0.787 374 N N -0.448 118.256 118.700 0.008 0.000 2.802 374 N HA 0.121 4.859 4.740 -0.003 0.000 0.288 374 N C -0.918 174.596 175.510 0.007 0.000 1.268 374 N CA -0.749 52.305 53.050 0.007 0.000 1.035 374 N CB -1.308 37.183 38.487 0.006 0.000 1.353 374 N HN 0.022 nan 8.380 nan 0.000 0.522 375 C N 1.593 120.898 119.300 0.008 0.000 2.781 375 C HA 0.576 5.034 4.460 -0.003 0.000 0.348 375 C C -0.592 174.403 174.990 0.009 0.000 1.051 375 C CA -1.278 57.744 59.018 0.007 0.000 1.347 375 C CB -1.396 26.348 27.740 0.007 0.000 1.846 375 C HN 0.480 nan 8.230 nan 0.000 0.473 376 I N 4.972 125.548 120.570 0.008 0.000 2.638 376 I HA 0.502 4.670 4.170 -0.003 0.000 0.286 376 I C 0.988 177.111 176.117 0.010 0.000 1.088 376 I CA 0.023 61.328 61.300 0.010 0.000 1.397 376 I CB 0.557 38.563 38.000 0.009 0.000 1.414 376 I HN 0.501 nan 8.210 nan 0.000 0.566 377 V N -0.302 119.619 119.914 0.011 0.000 3.398 377 V HA 0.349 4.467 4.120 -0.003 0.000 0.298 377 V C 0.648 176.749 176.094 0.012 0.000 1.496 377 V CA -0.127 62.179 62.300 0.011 0.000 1.044 377 V CB -0.759 31.071 31.823 0.012 0.000 0.880 377 V HN 0.853 nan 8.190 nan 0.000 0.443 378 N N 1.611 120.319 118.700 0.013 0.000 2.678 378 N HA -0.265 4.473 4.740 -0.003 0.000 0.250 378 N C 0.621 176.141 175.510 0.016 0.000 1.136 378 N CA 1.758 54.816 53.050 0.014 0.000 0.757 378 N CB -0.949 37.545 38.487 0.011 0.000 1.135 378 N HN 0.802 nan 8.380 nan 0.000 0.565 379 D N -0.445 119.965 120.400 0.018 0.000 2.473 379 D HA 0.212 4.850 4.640 -0.003 0.000 0.242 379 D C 0.743 177.058 176.300 0.026 0.000 1.106 379 D CA -0.052 53.959 54.000 0.019 0.000 0.854 379 D CB 0.393 41.201 40.800 0.013 0.000 1.192 379 D HN 0.226 nan 8.370 nan 0.000 0.503 380 L N 1.061 122.302 121.223 0.031 0.000 2.503 380 L HA 0.098 4.436 4.340 -0.003 0.000 0.287 380 L C 0.313 177.221 176.870 0.063 0.000 1.252 380 L CA 0.384 55.250 54.840 0.043 0.000 0.835 380 L CB 0.368 42.454 42.059 0.045 0.000 1.099 380 L HN -0.066 nan 8.230 nan 0.000 0.516 381 L N 1.222 122.498 121.223 0.088 0.000 2.356 381 L HA 0.472 4.810 4.340 -0.003 0.000 0.277 381 L C -0.184 176.843 176.870 0.261 0.000 0.996 381 L CA -0.164 54.768 54.840 0.154 0.000 0.822 381 L CB 1.983 44.097 42.059 0.092 0.000 1.256 381 L HN 0.579 nan 8.230 nan 0.000 0.413 382 T N 3.904 118.623 114.554 0.274 0.000 2.893 382 T HA 0.580 4.928 4.350 -0.003 0.000 0.291 382 T C -2.723 172.031 174.700 0.089 0.000 1.028 382 T CA -1.961 60.267 62.100 0.214 0.000 0.995 382 T CB 2.066 70.985 68.868 0.085 0.000 1.051 382 T HN 0.262 nan 8.240 nan 0.000 0.470 383 P HA 0.329 nan 4.420 nan 0.000 0.269 383 P C -0.389 176.729 177.300 -0.303 0.000 1.209 383 P CA -0.195 62.512 63.100 -0.656 0.000 0.776 383 P CB 0.128 31.485 31.700 -0.572 0.000 0.876 384 C N -0.323 118.811 119.300 -0.277 0.000 3.293 384 C HA 0.675 5.133 4.460 -0.003 0.000 0.362 384 C C -0.084 174.843 174.990 -0.104 0.000 1.539 384 C CA -0.603 58.330 59.018 -0.140 0.000 1.201 384 C CB 1.042 28.733 27.740 -0.081 0.000 1.770 384 C HN 0.508 nan 8.230 nan 0.000 0.440 385 S N 1.188 116.827 115.700 -0.102 0.000 2.654 385 S HA 0.555 5.023 4.470 -0.003 0.000 0.283 385 S C -2.026 172.457 174.600 -0.195 0.000 1.180 385 S CA -0.516 57.621 58.200 -0.106 0.000 1.021 385 S CB 1.482 64.621 63.200 -0.102 0.000 1.018 385 S HN 0.745 nan 8.310 nan 0.000 0.532 386 P HA 0.030 nan 4.420 nan 0.000 0.219 386 P C 0.944 178.082 177.300 -0.270 0.000 1.150 386 P CA 0.622 63.410 63.100 -0.520 0.000 0.814 386 P CB -0.074 31.388 31.700 -0.397 0.000 0.787 387 G N -0.090 108.612 108.800 -0.164 0.000 3.397 387 G HA2 0.015 3.973 3.960 -0.003 0.000 0.248 387 G HA3 0.015 3.973 3.960 -0.003 0.000 0.248 387 G C -0.407 174.433 174.900 -0.100 0.000 1.284 387 G CA 0.031 45.065 45.100 -0.111 0.000 1.570 387 G HN 0.119 nan 8.290 nan 0.000 0.587 388 D N 0.227 120.558 120.400 -0.114 0.000 2.738 388 D HA 0.335 4.973 4.640 -0.003 0.000 0.237 388 D C -2.499 173.760 176.300 -0.068 0.000 1.123 388 D CA -1.110 52.840 54.000 -0.084 0.000 0.856 388 D CB 2.899 43.649 40.800 -0.083 0.000 1.552 388 D HN -0.026 nan 8.370 nan 0.000 0.480 389 P HA 0.266 nan 4.420 nan 0.000 0.282 389 P C 0.491 177.781 177.300 -0.017 0.000 1.262 389 P CA -0.099 62.983 63.100 -0.030 0.000 0.773 389 P CB 0.937 32.623 31.700 -0.025 0.000 0.879 390 G N 2.186 110.982 108.800 -0.007 0.000 2.130 390 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.216 390 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.216 390 G C 0.236 175.155 174.900 0.031 0.000 0.999 390 G CA -0.132 44.975 45.100 0.013 0.000 0.686 390 G HN 0.853 nan 8.290 nan 0.000 0.515 391 A N 0.516 123.345 122.820 0.015 0.000 2.343 391 A HA 0.723 5.041 4.320 -0.003 0.000 0.305 391 A C 0.556 178.236 177.584 0.160 0.000 1.308 391 A CA -0.206 51.858 52.037 0.045 0.000 0.949 391 A CB 0.133 19.065 19.000 -0.114 0.000 1.148 391 A HN 0.655 nan 8.150 nan 0.000 0.545 392 I N 1.912 122.616 120.570 0.223 0.000 2.396 392 I HA 0.175 4.343 4.170 -0.003 0.000 0.292 392 I C 0.699 176.985 176.117 0.282 0.000 0.999 392 I CA -0.250 61.177 61.300 0.212 0.000 1.310 392 I CB 1.463 39.544 38.000 0.135 0.000 1.404 392 I HN 0.789 nan 8.210 nan 0.000 0.496 393 E N 8.815 129.097 120.200 0.137 0.000 2.229 393 E HA 0.585 4.933 4.350 -0.003 0.000 0.283 393 E C -0.695 175.835 176.600 -0.117 0.000 1.030 393 E CA -0.413 55.872 56.400 -0.191 0.000 0.836 393 E CB 0.803 30.414 29.700 -0.148 0.000 1.068 393 E HN 0.632 nan 8.360 nan 0.000 0.401 394 M N 1.198 120.724 119.600 -0.124 0.000 3.166 394 M HA 0.255 4.733 4.480 -0.003 0.000 0.261 394 M C -1.394 174.939 176.300 0.054 0.000 0.905 394 M CA -0.894 54.368 55.300 -0.063 0.000 0.795 394 M CB 1.248 33.796 32.600 -0.087 0.000 1.589 394 M HN 0.422 nan 8.290 nan 0.000 0.570 395 T N -2.185 112.341 114.554 -0.046 0.000 2.938 395 T HA 0.519 4.867 4.350 -0.003 0.000 0.285 395 T C 0.883 175.479 174.700 -0.173 0.000 1.028 395 T CA -0.180 61.957 62.100 0.062 0.000 1.005 395 T CB 1.069 69.871 68.868 -0.109 0.000 1.157 395 T HN 1.208 nan 8.240 nan 0.000 0.550 396 W N 0.402 121.728 121.300 0.042 0.000 2.424 396 W HA -0.097 4.561 4.660 -0.004 0.000 0.264 396 W C 1.363 177.795 176.519 -0.144 0.000 1.229 396 W CA 0.579 57.854 57.345 -0.117 0.000 1.208 396 W CB -1.253 28.271 29.460 0.105 0.000 1.127 396 W HN 0.514 nan 8.180 nan 0.000 0.588 397 M N 0.937 119.951 119.600 -0.976 0.000 2.296 397 M HA -0.134 4.344 4.480 -0.003 0.000 0.265 397 M C 1.179 177.241 176.300 -0.397 0.000 1.064 397 M CA 1.678 56.450 55.300 -0.880 0.000 1.109 397 M CB -0.642 31.394 32.600 -0.940 0.000 1.396 397 M HN -0.134 nan 8.290 nan 0.000 0.430 398 D N 0.170 120.356 120.400 -0.355 0.000 2.289 398 D HA 0.047 4.685 4.640 -0.003 0.000 0.207 398 D C 0.592 176.755 176.300 -0.228 0.000 0.966 398 D CA 0.473 54.319 54.000 -0.255 0.000 0.868 398 D CB 0.225 40.881 40.800 -0.240 0.000 0.943 398 D HN 0.136 nan 8.370 nan 0.000 0.514 399 V N 3.441 123.184 119.914 -0.285 0.000 2.521 399 V HA 0.086 4.204 4.120 -0.003 0.000 0.286 399 V C -1.933 174.108 176.094 -0.089 0.000 1.034 399 V CA -1.155 61.007 62.300 -0.230 0.000 1.045 399 V CB 0.762 32.391 31.823 -0.324 0.000 0.974 399 V HN -0.065 nan 8.190 nan 0.000 0.480 400 P HA 0.113 nan 4.420 nan 0.000 0.268 400 P C 1.139 178.443 177.300 0.006 0.000 1.205 400 P CA 0.167 63.252 63.100 -0.024 0.000 0.771 400 P CB 0.728 32.414 31.700 -0.023 0.000 0.858 401 G N 2.415 111.229 108.800 0.023 0.000 2.485 401 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.221 401 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.221 401 G C 0.672 175.589 174.900 0.028 0.000 1.115 401 G CA 0.847 45.969 45.100 0.038 0.000 0.751 401 G HN 0.657 nan 8.290 nan 0.000 0.567 402 D N -1.152 119.259 120.400 0.018 0.000 2.525 402 D HA 0.228 4.866 4.640 -0.003 0.000 0.229 402 D C 1.080 177.389 176.300 0.016 0.000 1.202 402 D CA -0.160 53.850 54.000 0.016 0.000 0.828 402 D CB 0.498 41.305 40.800 0.012 0.000 1.008 402 D HN 0.105 nan 8.370 nan 0.000 0.493 403 K N -0.261 120.149 120.400 0.017 0.000 2.520 403 K HA 0.299 4.617 4.320 -0.003 0.000 0.206 403 K C -0.481 176.139 176.600 0.034 0.000 1.122 403 K CA -0.425 55.873 56.287 0.018 0.000 1.045 403 K CB 0.652 33.154 32.500 0.003 0.000 0.932 403 K HN 0.081 nan 8.250 nan 0.000 0.571 404 L N 1.782 123.033 121.223 0.046 0.000 2.290 404 L HA 0.356 4.694 4.340 -0.003 0.000 0.284 404 L C -0.884 176.033 176.870 0.079 0.000 1.078 404 L CA -0.184 54.704 54.840 0.081 0.000 0.815 404 L CB 0.740 42.856 42.059 0.094 0.000 1.162 404 L HN 0.014 nan 8.230 nan 0.000 0.435 405 L N 6.566 127.847 121.223 0.096 0.000 2.301 405 L HA 0.380 4.718 4.340 -0.003 0.000 0.278 405 L C -0.149 176.769 176.870 0.079 0.000 1.022 405 L CA -0.552 54.332 54.840 0.073 0.000 0.854 405 L CB 0.918 43.015 42.059 0.064 0.000 1.226 405 L HN 0.785 nan 8.230 nan 0.000 0.429 406 E N 5.717 125.955 120.200 0.064 0.000 2.408 406 E HA 0.309 4.657 4.350 -0.003 0.000 0.259 406 E C -2.582 174.040 176.600 0.036 0.000 1.110 406 E CA -1.576 54.857 56.400 0.055 0.000 0.929 406 E CB -0.177 29.548 29.700 0.041 0.000 0.971 406 E HN 0.374 nan 8.360 nan 0.000 0.438 407 P HA 0.072 nan 4.420 nan 0.000 0.274 407 P C -0.614 176.695 177.300 0.015 0.000 1.237 407 P CA -0.498 62.608 63.100 0.009 0.000 0.793 407 P CB 0.752 32.448 31.700 -0.007 0.000 0.977 408 V N -0.653 119.268 119.914 0.012 0.000 2.644 408 V HA 0.325 4.443 4.120 -0.003 0.000 0.295 408 V C 0.044 176.153 176.094 0.025 0.000 1.053 408 V CA -0.819 61.493 62.300 0.019 0.000 0.987 408 V CB 1.108 32.940 31.823 0.014 0.000 1.006 408 V HN 0.178 nan 8.190 nan 0.000 0.472 409 V N 4.799 124.734 119.914 0.036 0.000 2.479 409 V HA 0.340 4.459 4.120 -0.003 0.000 0.281 409 V C 0.890 177.004 176.094 0.035 0.000 1.031 409 V CA 0.594 62.922 62.300 0.046 0.000 1.038 409 V CB 0.393 32.249 31.823 0.055 0.000 0.981 409 V HN 1.236 nan 8.190 nan 0.000 0.478 410 S N 4.820 120.550 115.700 0.051 0.000 2.722 410 S HA 0.508 4.976 4.470 -0.003 0.000 0.292 410 S C 0.733 175.352 174.600 0.033 0.000 1.135 410 S CA -0.743 57.481 58.200 0.039 0.000 1.003 410 S CB 1.497 64.737 63.200 0.067 0.000 1.067 410 S HN 0.584 nan 8.310 nan 0.000 0.546 411 M N 0.378 119.973 119.600 -0.009 0.000 2.279 411 M HA 0.088 4.566 4.480 -0.003 0.000 0.264 411 M C 1.385 177.692 176.300 0.011 0.000 1.062 411 M CA 1.341 56.603 55.300 -0.064 0.000 1.099 411 M CB -0.930 31.607 32.600 -0.105 0.000 1.394 411 M HN 0.875 nan 8.290 nan 0.000 0.426 412 W N 1.255 122.503 121.300 -0.087 0.000 2.358 412 W HA -0.199 4.460 4.660 -0.002 0.000 0.303 412 W C 1.559 178.043 176.519 -0.058 0.000 1.208 412 W CA 2.146 59.451 57.345 -0.068 0.000 1.274 412 W CB -0.263 29.165 29.460 -0.053 0.000 1.138 412 W HN 0.254 nan 8.180 nan 0.000 0.515 413 D N -0.439 120.097 120.400 0.226 0.000 2.178 413 D HA -0.195 4.443 4.640 -0.003 0.000 0.202 413 D C 2.164 178.436 176.300 -0.047 0.000 0.974 413 D CA 1.304 55.363 54.000 0.099 0.000 0.841 413 D CB -0.361 40.529 40.800 0.150 0.000 0.953 413 D HN 0.165 nan 8.370 nan 0.000 0.478 414 M N 0.207 119.770 119.600 -0.062 0.000 2.064 414 M HA -0.035 4.443 4.480 -0.003 0.000 0.260 414 M C 2.455 178.665 176.300 -0.150 0.000 1.073 414 M CA 0.877 56.124 55.300 -0.088 0.000 1.124 414 M CB -1.055 31.459 32.600 -0.143 0.000 1.326 414 M HN 0.025 nan 8.290 nan 0.000 0.410 415 L N -0.883 120.213 121.223 -0.211 0.000 2.127 415 L HA -0.250 4.088 4.340 -0.003 0.000 0.211 415 L C 2.606 179.311 176.870 -0.276 0.000 1.089 415 L CA 1.042 55.738 54.840 -0.240 0.000 0.757 415 L CB -0.778 41.127 42.059 -0.257 0.000 0.899 415 L HN 0.222 nan 8.230 nan 0.000 0.434 416 R N -0.067 120.203 120.500 -0.384 0.000 2.066 416 R HA -0.074 4.265 4.340 -0.003 0.000 0.232 416 R C 2.584 178.755 176.300 -0.214 0.000 1.131 416 R CA 1.403 57.256 56.100 -0.413 0.000 0.955 416 R CB -0.867 29.069 30.300 -0.607 0.000 0.851 416 R HN 0.156 nan 8.270 nan 0.000 0.432 417 S N 0.566 116.179 115.700 -0.146 0.000 2.399 417 S HA -0.091 4.377 4.470 -0.003 0.000 0.231 417 S C 1.620 176.188 174.600 -0.053 0.000 1.022 417 S CA 0.922 59.081 58.200 -0.070 0.000 0.983 417 S CB -0.283 62.902 63.200 -0.025 0.000 0.803 417 S HN 0.164 nan 8.310 nan 0.000 0.480 418 L N 2.500 123.678 121.223 -0.075 0.000 1.976 418 L HA -0.106 4.232 4.340 -0.003 0.000 0.209 418 L C 2.472 179.319 176.870 -0.039 0.000 1.071 418 L CA 2.501 57.300 54.840 -0.068 0.000 0.746 418 L CB -1.395 40.594 42.059 -0.117 0.000 0.890 418 L HN 0.404 nan 8.230 nan 0.000 0.432 419 S N -0.660 114.997 115.700 -0.072 0.000 2.380 419 S HA -0.218 4.250 4.470 -0.003 0.000 0.229 419 S C 1.664 176.254 174.600 -0.017 0.000 1.043 419 S CA 1.430 59.602 58.200 -0.048 0.000 1.038 419 S CB -1.537 61.608 63.200 -0.092 0.000 0.872 419 S HN 0.673 nan 8.310 nan 0.000 0.456 420 S N 0.550 116.232 115.700 -0.029 0.000 2.768 420 S HA 0.427 4.895 4.470 -0.003 0.000 0.246 420 S C -0.066 174.545 174.600 0.017 0.000 1.006 420 S CA -0.456 57.737 58.200 -0.011 0.000 1.075 420 S CB -0.484 62.700 63.200 -0.028 0.000 0.786 420 S HN 0.451 nan 8.310 nan 0.000 0.468 421 T N 1.888 116.475 114.554 0.055 0.000 3.193 421 T HA 0.428 4.776 4.350 -0.003 0.000 0.332 421 T C -1.184 173.635 174.700 0.198 0.000 1.208 421 T CA -0.924 61.235 62.100 0.099 0.000 1.080 421 T CB 1.671 70.602 68.868 0.105 0.000 1.180 421 T HN 0.042 nan 8.240 nan 0.000 0.469 422 K N 2.614 123.088 120.400 0.123 0.000 2.328 422 K HA 0.602 4.921 4.320 -0.003 0.000 0.246 422 K C -2.634 173.849 176.600 -0.194 0.000 0.955 422 K CA -2.577 53.730 56.287 0.033 0.000 0.817 422 K CB 1.285 33.777 32.500 -0.013 0.000 1.208 422 K HN 0.346 nan 8.250 nan 0.000 0.432 423 P HA -0.081 nan 4.420 nan 0.000 0.264 423 P C 0.464 177.605 177.300 -0.266 0.000 1.179 423 P CA 0.441 63.149 63.100 -0.652 0.000 0.763 423 P CB 0.327 31.584 31.700 -0.738 0.000 0.806 424 T N -1.142 113.306 114.554 -0.177 0.000 3.044 424 T HA 0.060 4.408 4.350 -0.003 0.000 0.255 424 T C 0.846 175.505 174.700 -0.070 0.000 1.073 424 T CA 0.147 62.192 62.100 -0.092 0.000 1.125 424 T CB -0.211 68.624 68.868 -0.056 0.000 0.908 424 T HN 0.174 nan 8.240 nan 0.000 0.480 425 V N 4.459 124.328 119.914 -0.076 0.000 2.356 425 V HA 0.298 4.416 4.120 -0.003 0.000 0.258 425 V C 0.271 176.342 176.094 -0.038 0.000 1.065 425 V CA -1.358 60.920 62.300 -0.036 0.000 0.935 425 V CB -0.694 31.119 31.823 -0.016 0.000 1.061 425 V HN 0.643 nan 8.190 nan 0.000 0.484 426 N N 3.195 121.882 118.700 -0.022 0.000 2.347 426 N HA 0.135 4.873 4.740 -0.003 0.000 0.253 426 N C 1.139 176.647 175.510 -0.003 0.000 1.274 426 N CA -0.615 52.422 53.050 -0.021 0.000 0.941 426 N CB 0.882 39.358 38.487 -0.018 0.000 1.200 426 N HN 0.516 nan 8.380 nan 0.000 0.514 427 E N 0.159 120.355 120.200 -0.006 0.000 2.047 427 E HA -0.280 4.068 4.350 -0.003 0.000 0.191 427 E C 1.408 178.008 176.600 0.001 0.000 0.987 427 E CA 1.560 57.961 56.400 0.001 0.000 0.799 427 E CB -0.169 29.527 29.700 -0.006 0.000 0.752 427 E HN 0.720 nan 8.360 nan 0.000 0.449 428 Q N 1.001 120.795 119.800 -0.010 0.000 2.181 428 Q HA -0.161 4.177 4.340 -0.003 0.000 0.205 428 Q C 1.918 177.905 176.000 -0.021 0.000 0.980 428 Q CA 1.681 57.468 55.803 -0.026 0.000 0.862 428 Q CB -0.250 28.468 28.738 -0.033 0.000 0.905 428 Q HN 0.285 nan 8.270 nan 0.000 0.429 429 D N 0.043 120.454 120.400 0.018 0.000 2.087 429 D HA -0.138 4.500 4.640 -0.003 0.000 0.192 429 D C 1.631 177.994 176.300 0.105 0.000 0.993 429 D CA 0.839 54.885 54.000 0.076 0.000 0.828 429 D CB -0.066 40.785 40.800 0.086 0.000 0.968 429 D HN 0.151 nan 8.370 nan 0.000 0.448 430 L N 0.690 121.965 121.223 0.087 0.000 2.131 430 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 430 L C 2.415 179.324 176.870 0.065 0.000 1.092 430 L CA 0.974 55.879 54.840 0.108 0.000 0.759 430 L CB -0.549 41.562 42.059 0.086 0.000 0.903 430 L HN 0.130 nan 8.230 nan 0.000 0.435 431 L N -0.779 120.451 121.223 0.013 0.000 1.994 431 L HA -0.240 4.098 4.340 -0.003 0.000 0.208 431 L C 2.361 179.193 176.870 -0.064 0.000 1.071 431 L CA 1.641 56.466 54.840 -0.026 0.000 0.745 431 L CB -0.383 41.650 42.059 -0.043 0.000 0.892 431 L HN 0.113 nan 8.230 nan 0.000 0.431 432 K N -0.313 120.005 120.400 -0.137 0.000 2.360 432 K HA -0.096 4.222 4.320 -0.003 0.000 0.201 432 K C 1.902 178.403 176.600 -0.164 0.000 1.046 432 K CA 1.080 57.160 56.287 -0.347 0.000 0.945 432 K CB -0.135 31.924 32.500 -0.735 0.000 0.750 432 K HN 0.408 nan 8.250 nan 0.000 0.464 433 L N 0.317 121.612 121.223 0.119 0.000 2.270 433 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 433 L C 2.384 179.371 176.870 0.195 0.000 1.104 433 L CA 0.716 55.764 54.840 0.346 0.000 0.804 433 L CB -0.110 42.171 42.059 0.371 0.000 0.937 433 L HN 0.079 nan 8.230 nan 0.000 0.450 434 K N 0.790 121.223 120.400 0.056 0.000 2.103 434 K HA -0.229 4.090 4.320 -0.003 0.000 0.204 434 K C 2.196 178.797 176.600 0.001 0.000 1.052 434 K CA 1.214 57.503 56.287 0.004 0.000 0.945 434 K CB 0.184 32.670 32.500 -0.023 0.000 0.722 434 K HN -0.049 nan 8.250 nan 0.000 0.443 435 K N 0.927 121.309 120.400 -0.030 0.000 2.009 435 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 435 K C 1.781 178.271 176.600 -0.184 0.000 1.049 435 K CA 1.842 58.076 56.287 -0.089 0.000 0.929 435 K CB -0.866 31.544 32.500 -0.150 0.000 0.714 435 K HN 0.193 nan 8.250 nan 0.000 0.440 436 F N 1.391 121.188 119.950 -0.255 0.000 2.236 436 F HA -0.218 4.307 4.527 -0.003 0.000 0.302 436 F C 1.328 176.807 175.800 -0.536 0.000 1.073 436 F CA 2.145 59.833 58.000 -0.520 0.000 1.336 436 F CB -0.236 38.651 39.000 -0.188 0.000 1.040 436 F HN 0.253 nan 8.300 nan 0.000 0.507 437 T N -2.201 112.199 114.554 -0.257 0.000 3.107 437 T HA 0.056 4.404 4.350 -0.003 0.000 0.249 437 T C 0.466 175.138 174.700 -0.046 0.000 1.096 437 T CA -0.215 61.783 62.100 -0.169 0.000 1.012 437 T CB -0.284 68.616 68.868 0.054 0.000 0.977 437 T HN 0.020 nan 8.240 nan 0.000 0.527 438 E N 2.772 122.955 120.200 -0.028 0.000 2.271 438 E HA 0.056 4.404 4.350 -0.003 0.000 0.255 438 E C 0.324 177.051 176.600 0.211 0.000 1.177 438 E CA 0.204 56.651 56.400 0.078 0.000 0.946 438 E CB -0.039 29.703 29.700 0.070 0.000 1.009 438 E HN 0.276 nan 8.360 nan 0.000 0.451 439 D N 1.065 121.528 120.400 0.105 0.000 2.979 439 D HA -0.275 4.364 4.640 -0.003 0.000 0.208 439 D C 0.613 176.937 176.300 0.040 0.000 1.122 439 D CA 1.120 55.154 54.000 0.056 0.000 0.992 439 D CB -0.884 39.922 40.800 0.008 0.000 1.117 439 D HN 0.395 nan 8.370 nan 0.000 0.397 440 F N -0.120 119.697 119.950 -0.221 0.000 2.098 440 F HA 0.165 4.690 4.527 -0.003 0.000 0.294 440 F C 2.597 178.240 175.800 -0.262 0.000 1.107 440 F CA 1.476 59.282 58.000 -0.325 0.000 1.234 440 F CB -0.999 37.577 39.000 -0.707 0.000 1.002 440 F HN 0.161 nan 8.300 nan 0.000 0.472 441 G N 0.059 108.849 108.800 -0.016 0.000 2.685 441 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.357 441 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.357 441 G C 0.119 175.039 174.900 0.034 0.000 1.272 441 G CA 0.460 45.565 45.100 0.009 0.000 0.972 441 G HN 0.262 nan 8.290 nan 0.000 0.550 442 Q N 1.498 121.338 119.800 0.066 0.000 2.261 442 Q HA 0.429 4.768 4.340 -0.003 0.000 0.252 442 Q C 1.174 177.228 176.000 0.090 0.000 0.915 442 Q CA 0.631 56.488 55.803 0.089 0.000 0.915 442 Q CB 1.148 29.948 28.738 0.104 0.000 1.204 442 Q HN 0.834 nan 8.270 nan 0.000 0.421 443 E N -0.413 119.858 120.200 0.118 0.000 4.205 443 E HA -0.279 4.069 4.350 -0.003 0.000 0.310 443 E C 0.416 177.062 176.600 0.078 0.000 0.654 443 E CA 1.196 57.667 56.400 0.118 0.000 1.279 443 E CB -1.053 28.719 29.700 0.120 0.000 1.720 443 E HN 0.752 nan 8.360 nan 0.000 0.403 444 G N 0.000 108.822 108.800 0.037 0.000 5.446 444 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 444 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 444 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 444 G HN 0.000 nan 8.290 nan 0.000 0.925