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 2hbm_1_A DATA FIRST_RESID 127 DATA SEQUENCE GMVEKPQLKF KSPIDNSESH PFIPLLKEKP NALKPLSESL RLVDDDENNP DATA SEQUENCE SHYPHPYEYE IDHQEYSPEI LQIREEIPSK SWDDSVPIWV DTSTELESML DATA SEQUENCE EDLKNTKEIA VDLEHHDYRS YYGIVCLMQI STRERDYLVD TLKLRENLHI DATA SEQUENCE LNEVFTNPSI VKVFHGAFMD IIWLQRDLGL YVVGLFDTYH ASKAIGLPRH DATA SEQUENCE SLAYLLENFA NFKTSKKYQL ADWRIRPLSK PMTAAARADT HFLLNIYDQL DATA SEQUENCE RNKLIESNKL AGVLYESRNV AKRRFEYSKY RPLTPSSEVY SPIEKESPWK DATA SEQUENCE ILMYQYNIPP EREVLVRELY QWRDLIARRD DESPRFVMPN QLLAALVAYT DATA SEQUENCE PTDVIGVVSL TNGVTEHVRQ NAKLLANLIR DALRNIKNTN 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 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 127 G C 0.000 174.895 174.900 -0.008 0.000 0.946 127 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 128 M N -0.457 119.140 119.600 -0.006 0.000 2.419 128 M HA 0.420 4.900 4.480 -0.001 0.000 0.264 128 M C 0.901 177.193 176.300 -0.013 0.000 1.082 128 M CA 0.216 55.517 55.300 0.002 0.000 1.119 128 M CB -0.552 32.050 32.600 0.005 0.000 1.398 128 M HN 1.041 nan 8.290 nan 0.000 0.453 129 V N 2.284 122.181 119.914 -0.028 0.000 5.702 129 V HA -0.240 3.879 4.120 -0.001 0.000 0.268 129 V C 0.329 176.391 176.094 -0.052 0.000 0.689 129 V CA 1.212 63.484 62.300 -0.047 0.000 0.965 129 V CB -2.019 29.765 31.823 -0.065 0.000 1.107 129 V HN 0.785 nan 8.190 nan 0.000 0.434 130 E N 5.107 125.278 120.200 -0.048 0.000 2.493 130 E HA 0.001 4.350 4.350 -0.001 0.000 0.255 130 E C 0.569 177.121 176.600 -0.079 0.000 0.999 130 E CA -0.365 56.002 56.400 -0.054 0.000 0.934 130 E CB 0.406 30.077 29.700 -0.048 0.000 0.940 130 E HN 0.601 nan 8.360 nan 0.000 0.473 131 K N 6.854 127.201 120.400 -0.087 0.000 2.405 131 K HA -0.026 4.293 4.320 -0.001 0.000 0.276 131 K C -1.459 175.039 176.600 -0.170 0.000 1.099 131 K CA -0.702 55.517 56.287 -0.113 0.000 1.120 131 K CB 0.419 32.857 32.500 -0.103 0.000 0.877 131 K HN 0.502 nan 8.250 nan 0.000 0.472 132 P HA -0.185 nan 4.420 nan 0.000 0.225 132 P C 0.446 177.296 177.300 -0.751 0.000 1.148 132 P CA 1.205 64.120 63.100 -0.309 0.000 0.779 132 P CB 0.382 31.982 31.700 -0.167 0.000 0.780 133 Q N 0.154 119.527 119.800 -0.712 0.000 2.084 133 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 133 Q C 2.414 177.998 176.000 -0.693 0.000 0.978 133 Q CA 1.143 56.304 55.803 -1.070 0.000 0.844 133 Q CB -0.961 27.633 28.738 -0.240 0.000 0.898 133 Q HN 0.237 nan 8.270 nan 0.000 0.426 134 L N 0.459 121.477 121.223 -0.341 0.000 2.270 134 L HA -0.249 4.091 4.340 -0.001 0.000 0.217 134 L C 2.057 178.832 176.870 -0.159 0.000 1.107 134 L CA 1.228 55.963 54.840 -0.176 0.000 0.772 134 L CB -0.264 41.725 42.059 -0.116 0.000 0.902 134 L HN 0.176 nan 8.230 nan 0.000 0.439 135 K N -0.964 119.278 120.400 -0.264 0.000 2.358 135 K HA 0.089 4.408 4.320 -0.001 0.000 0.197 135 K C 0.068 176.674 176.600 0.009 0.000 1.025 135 K CA -0.398 55.816 56.287 -0.120 0.000 1.104 135 K CB 0.361 32.800 32.500 -0.102 0.000 0.855 135 K HN -0.097 nan 8.250 nan 0.000 0.531 136 F N 1.772 121.740 119.950 0.030 0.000 2.518 136 F HA 0.054 4.581 4.527 -0.001 0.000 0.359 136 F C 1.352 177.171 175.800 0.032 0.000 1.118 136 F CA -0.061 57.959 58.000 0.033 0.000 1.287 136 F CB 0.662 39.686 39.000 0.041 0.000 1.132 136 F HN -0.158 nan 8.300 nan 0.000 0.587 137 K N 0.310 120.852 120.400 0.236 0.000 2.283 137 K HA -0.004 4.315 4.320 -0.001 0.000 0.202 137 K C 0.100 176.768 176.600 0.113 0.000 1.048 137 K CA 0.930 57.295 56.287 0.131 0.000 0.948 137 K CB -0.014 32.539 32.500 0.089 0.000 0.742 137 K HN 0.375 nan 8.250 nan 0.000 0.458 138 S N 2.064 117.843 115.700 0.132 0.000 2.596 138 S HA 0.265 4.735 4.470 -0.001 0.000 0.318 138 S C -2.481 172.214 174.600 0.158 0.000 1.097 138 S CA -1.401 56.863 58.200 0.107 0.000 1.080 138 S CB 1.624 64.861 63.200 0.062 0.000 0.991 138 S HN 0.068 nan 8.310 nan 0.000 0.471 139 P HA 0.127 nan 4.420 nan 0.000 0.265 139 P C -0.187 177.218 177.300 0.176 0.000 1.193 139 P CA -0.459 62.735 63.100 0.157 0.000 0.765 139 P CB 0.060 31.824 31.700 0.106 0.000 0.823 140 I N -0.379 120.320 120.570 0.214 0.000 2.938 140 I HA 0.389 4.559 4.170 -0.001 0.000 0.285 140 I C 0.082 176.312 176.117 0.188 0.000 1.182 140 I CA -0.181 61.257 61.300 0.229 0.000 1.388 140 I CB -0.075 38.082 38.000 0.261 0.000 1.390 140 I HN 0.188 nan 8.210 nan 0.000 0.600 141 D N 2.284 122.824 120.400 0.233 0.000 2.686 141 D HA 0.365 5.004 4.640 -0.001 0.000 0.249 141 D C -0.698 175.725 176.300 0.205 0.000 1.260 141 D CA -0.546 53.567 54.000 0.188 0.000 0.910 141 D CB 0.788 41.714 40.800 0.210 0.000 1.323 141 D HN 0.688 nan 8.370 nan 0.000 0.561 142 N N 1.409 120.141 118.700 0.053 0.000 2.214 142 N HA -0.000 4.739 4.740 -0.001 0.000 0.214 142 N C 1.407 176.839 175.510 -0.131 0.000 1.132 142 N CA 0.105 53.104 53.050 -0.086 0.000 0.856 142 N CB 0.587 38.852 38.487 -0.370 0.000 1.020 142 N HN 0.403 nan 8.380 nan 0.000 0.509 143 S N 1.470 117.141 115.700 -0.047 0.000 2.370 143 S HA -0.231 4.239 4.470 -0.001 0.000 0.226 143 S C 0.951 175.519 174.600 -0.054 0.000 1.033 143 S CA 1.110 59.285 58.200 -0.041 0.000 1.011 143 S CB -0.193 63.018 63.200 0.018 0.000 0.852 143 S HN 0.434 nan 8.310 nan 0.000 0.457 144 E N 0.419 120.564 120.200 -0.092 0.000 2.513 144 E HA -0.194 4.155 4.350 -0.001 0.000 0.257 144 E C 0.612 177.258 176.600 0.077 0.000 1.098 144 E CA 0.525 56.791 56.400 -0.222 0.000 0.752 144 E CB -1.726 27.829 29.700 -0.243 0.000 1.324 144 E HN 0.827 nan 8.360 nan 0.000 0.403 145 S N -0.120 115.731 115.700 0.251 0.000 2.603 145 S HA -0.003 4.466 4.470 -0.001 0.000 0.220 145 S C 0.389 175.287 174.600 0.496 0.000 0.967 145 S CA 0.554 58.927 58.200 0.290 0.000 0.920 145 S CB -0.024 63.257 63.200 0.136 0.000 0.773 145 S HN 0.537 nan 8.310 nan 0.000 0.529 146 H N -2.638 116.663 119.070 0.386 0.000 3.068 146 H HA 0.565 5.120 4.556 -0.001 0.000 0.342 146 H C -3.850 171.759 175.328 0.467 0.000 1.284 146 H CA -2.534 53.695 56.048 0.302 0.000 1.181 146 H CB -0.185 29.691 29.762 0.190 0.000 1.898 146 H HN -0.149 nan 8.280 nan 0.000 0.540 147 P HA -0.009 nan 4.420 nan 0.000 0.268 147 P C -0.060 177.345 177.300 0.176 0.000 1.208 147 P CA -0.085 63.010 63.100 -0.008 0.000 0.777 147 P CB 0.257 31.802 31.700 -0.259 0.000 0.875 148 F N 3.180 123.130 119.950 -0.000 0.000 2.578 148 F HA 0.157 4.683 4.527 -0.001 0.000 0.376 148 F C -0.103 175.697 175.800 -0.001 0.000 1.085 148 F CA 0.166 58.018 58.000 -0.246 0.000 1.260 148 F CB -0.242 38.407 39.000 -0.585 0.000 1.095 148 F HN 0.085 nan 8.300 nan 0.000 0.573 149 I N 8.105 127.961 120.570 -1.191 0.000 2.404 149 I HA 0.320 4.490 4.170 -0.001 0.000 0.293 149 I C -2.139 173.169 176.117 -1.349 0.000 0.992 149 I CA -2.290 58.343 61.300 -1.112 0.000 1.149 149 I CB 1.680 39.274 38.000 -0.677 0.000 1.315 149 I HN 0.450 nan 8.210 nan 0.000 0.446 150 P HA 0.094 nan 4.420 nan 0.000 0.268 150 P C 0.264 177.443 177.300 -0.202 0.000 1.205 150 P CA -0.086 62.838 63.100 -0.294 0.000 0.771 150 P CB 1.052 32.733 31.700 -0.032 0.000 0.858 151 L N 1.249 122.463 121.223 -0.016 0.000 2.591 151 L HA 0.090 4.429 4.340 -0.001 0.000 0.228 151 L C 1.304 178.161 176.870 -0.021 0.000 1.133 151 L CA -0.188 54.634 54.840 -0.029 0.000 0.880 151 L CB -0.461 41.607 42.059 0.015 0.000 1.033 151 L HN 0.285 nan 8.230 nan 0.000 0.450 152 L N 1.168 122.426 121.223 0.059 0.000 2.600 152 L HA 0.001 4.341 4.340 -0.001 0.000 0.278 152 L C 1.041 177.907 176.870 -0.007 0.000 1.139 152 L CA 0.619 55.513 54.840 0.089 0.000 0.933 152 L CB 0.224 42.412 42.059 0.215 0.000 1.266 152 L HN -0.055 nan 8.230 nan 0.000 0.471 153 K N 2.260 122.635 120.400 -0.042 0.000 2.323 153 K HA 0.230 4.550 4.320 -0.001 0.000 0.197 153 K C 0.023 176.615 176.600 -0.013 0.000 1.043 153 K CA 0.583 56.837 56.287 -0.055 0.000 0.997 153 K CB 0.300 32.742 32.500 -0.097 0.000 0.807 153 K HN 0.688 nan 8.250 nan 0.000 0.497 154 E N -0.345 119.879 120.200 0.040 0.000 2.393 154 E HA 0.360 4.709 4.350 -0.001 0.000 0.265 154 E C -0.996 175.655 176.600 0.085 0.000 0.941 154 E CA -0.909 55.530 56.400 0.064 0.000 0.801 154 E CB 2.011 31.777 29.700 0.111 0.000 1.313 154 E HN -0.227 nan 8.360 nan 0.000 0.435 155 K N 2.057 122.504 120.400 0.078 0.000 2.805 155 K HA 0.213 4.532 4.320 -0.001 0.000 0.276 155 K C -2.823 173.861 176.600 0.141 0.000 1.209 155 K CA -1.173 55.175 56.287 0.103 0.000 1.065 155 K CB 0.976 33.406 32.500 -0.117 0.000 1.363 155 K HN 0.253 nan 8.250 nan 0.000 0.546 156 P HA 0.156 nan 4.420 nan 0.000 0.275 156 P C -0.757 176.670 177.300 0.212 0.000 1.266 156 P CA -0.033 63.162 63.100 0.158 0.000 0.793 156 P CB 0.393 32.168 31.700 0.124 0.000 1.074 157 N N -2.870 115.915 118.700 0.141 0.000 2.716 157 N HA -0.176 4.564 4.740 -0.001 0.000 0.250 157 N C 0.048 175.669 175.510 0.186 0.000 1.033 157 N CA 1.116 54.250 53.050 0.140 0.000 0.727 157 N CB -1.914 36.651 38.487 0.129 0.000 0.950 157 N HN 0.672 nan 8.380 nan 0.000 0.541 158 A N -0.091 122.809 122.820 0.133 0.000 2.327 158 A HA 0.578 4.898 4.320 -0.001 0.000 0.283 158 A C 1.250 178.875 177.584 0.068 0.000 1.127 158 A CA -0.373 51.715 52.037 0.085 0.000 0.810 158 A CB 0.652 19.658 19.000 0.009 0.000 1.066 158 A HN 0.309 nan 8.150 nan 0.000 0.492 159 L N 0.493 121.763 121.223 0.079 0.000 2.685 159 L HA 0.285 4.624 4.340 -0.001 0.000 0.235 159 L C 0.875 177.720 176.870 -0.041 0.000 1.070 159 L CA 0.508 55.404 54.840 0.093 0.000 0.888 159 L CB 0.321 42.545 42.059 0.275 0.000 1.203 159 L HN 0.761 nan 8.230 nan 0.000 0.499 160 K N 1.663 122.003 120.400 -0.099 0.000 2.616 160 K HA 0.354 4.674 4.320 -0.001 0.000 0.241 160 K C -2.526 173.972 176.600 -0.170 0.000 0.961 160 K CA -1.811 54.337 56.287 -0.231 0.000 0.942 160 K CB 1.753 34.020 32.500 -0.388 0.000 1.153 160 K HN -0.265 nan 8.250 nan 0.000 0.452 161 P HA -0.202 nan 4.420 nan 0.000 0.267 161 P C 0.571 177.790 177.300 -0.134 0.000 1.158 161 P CA 0.020 63.051 63.100 -0.114 0.000 0.756 161 P CB 0.426 32.068 31.700 -0.096 0.000 0.766 162 L N 3.287 124.434 121.223 -0.127 0.000 2.349 162 L HA -0.168 4.172 4.340 -0.001 0.000 0.220 162 L C 1.778 178.582 176.870 -0.109 0.000 1.130 162 L CA 1.709 56.465 54.840 -0.140 0.000 0.791 162 L CB -1.152 40.839 42.059 -0.113 0.000 0.918 162 L HN 0.277 nan 8.230 nan 0.000 0.444 163 S N 0.127 115.773 115.700 -0.090 0.000 2.444 163 S HA -0.304 4.165 4.470 -0.001 0.000 0.225 163 S C 1.698 176.255 174.600 -0.071 0.000 1.042 163 S CA 1.913 60.070 58.200 -0.072 0.000 1.132 163 S CB -0.606 62.553 63.200 -0.067 0.000 1.099 163 S HN 0.594 nan 8.310 nan 0.000 0.417 164 E N 1.076 121.226 120.200 -0.083 0.000 2.114 164 E HA -0.170 4.179 4.350 -0.001 0.000 0.199 164 E C 2.371 178.934 176.600 -0.062 0.000 1.008 164 E CA 1.400 57.754 56.400 -0.078 0.000 0.810 164 E CB -0.325 29.312 29.700 -0.105 0.000 0.739 164 E HN 0.369 nan 8.360 nan 0.000 0.456 165 S N 0.851 116.500 115.700 -0.084 0.000 2.380 165 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 165 S C 0.972 175.565 174.600 -0.012 0.000 1.050 165 S CA 0.793 58.950 58.200 -0.073 0.000 1.100 165 S CB -0.312 62.804 63.200 -0.140 0.000 0.984 165 S HN 0.173 nan 8.310 nan 0.000 0.434 166 L N 3.506 124.713 121.223 -0.026 0.000 2.462 166 L HA 0.242 4.582 4.340 -0.001 0.000 0.283 166 L C 0.519 177.460 176.870 0.119 0.000 1.166 166 L CA 0.062 54.915 54.840 0.021 0.000 0.964 166 L CB -0.583 41.437 42.059 -0.064 0.000 1.294 166 L HN 0.313 nan 8.230 nan 0.000 0.449 167 R N 3.311 123.949 120.500 0.229 0.000 3.040 167 R HA 0.754 5.094 4.340 -0.001 0.000 0.097 167 R C -1.088 175.174 176.300 -0.062 0.000 0.899 167 R CA -0.748 55.406 56.100 0.090 0.000 0.710 167 R CB 0.412 30.710 30.300 -0.002 0.000 0.643 167 R HN 0.299 nan 8.270 nan 0.000 0.353 168 L N -1.172 119.942 121.223 -0.182 0.000 3.185 168 L HA 0.318 4.658 4.340 -0.001 0.000 0.277 168 L C -1.880 174.794 176.870 -0.327 0.000 0.948 168 L CA -0.446 54.154 54.840 -0.399 0.000 1.048 168 L CB 2.111 43.925 42.059 -0.408 0.000 1.576 168 L HN 0.325 nan 8.230 nan 0.000 0.387 169 V N 1.993 121.640 119.914 -0.445 0.000 2.703 169 V HA 0.261 4.380 4.120 -0.001 0.000 0.290 169 V C -0.810 175.086 176.094 -0.331 0.000 1.035 169 V CA -0.926 61.130 62.300 -0.406 0.000 1.185 169 V CB 0.778 32.219 31.823 -0.636 0.000 1.178 169 V HN 0.718 nan 8.190 nan 0.000 0.562 170 D N 2.598 122.858 120.400 -0.232 0.000 2.844 170 D HA -0.098 4.541 4.640 -0.001 0.000 0.217 170 D C 0.334 176.569 176.300 -0.109 0.000 1.121 170 D CA 1.051 54.955 54.000 -0.161 0.000 0.829 170 D CB 0.726 41.456 40.800 -0.118 0.000 1.194 170 D HN 0.451 nan 8.370 nan 0.000 0.513 171 D N 1.508 121.863 120.400 -0.075 0.000 3.184 171 D HA -0.132 4.507 4.640 -0.001 0.000 0.193 171 D C 0.221 176.511 176.300 -0.017 0.000 1.050 171 D CA 1.300 55.282 54.000 -0.030 0.000 0.735 171 D CB 0.425 41.214 40.800 -0.019 0.000 1.142 171 D HN 0.469 nan 8.370 nan 0.000 0.515 172 D N -0.625 119.780 120.400 0.007 0.000 2.665 172 D HA 0.103 4.742 4.640 -0.001 0.000 0.287 172 D C -0.082 176.230 176.300 0.020 0.000 1.266 172 D CA -0.531 53.477 54.000 0.012 0.000 0.830 172 D CB 0.920 41.732 40.800 0.021 0.000 1.356 172 D HN 0.178 nan 8.370 nan 0.000 0.437 173 E N -0.358 119.852 120.200 0.017 0.000 2.511 173 E HA 0.032 4.381 4.350 -0.001 0.000 0.196 173 E C 0.439 177.050 176.600 0.018 0.000 1.066 173 E CA 0.178 56.587 56.400 0.015 0.000 0.871 173 E CB 0.156 29.863 29.700 0.010 0.000 0.863 173 E HN 0.222 nan 8.360 nan 0.000 0.520 174 N N 0.682 119.398 118.700 0.026 0.000 2.171 174 N HA 0.041 4.780 4.740 -0.001 0.000 0.212 174 N C -0.757 174.772 175.510 0.033 0.000 1.184 174 N CA 0.175 53.240 53.050 0.025 0.000 0.888 174 N CB 0.782 39.284 38.487 0.026 0.000 1.038 174 N HN 0.006 nan 8.380 nan 0.000 0.517 175 N N 0.386 119.119 118.700 0.054 0.000 5.094 175 N HA 0.054 4.794 4.740 -0.001 0.000 0.159 175 N C -3.106 172.481 175.510 0.128 0.000 1.016 175 N CA -0.439 52.660 53.050 0.081 0.000 1.158 175 N CB 1.790 40.323 38.487 0.077 0.000 1.540 175 N HN -0.155 nan 8.380 nan 0.000 0.969 176 P HA 0.043 nan 4.420 nan 0.000 0.274 176 P C 0.120 177.478 177.300 0.097 0.000 1.260 176 P CA -0.127 63.031 63.100 0.096 0.000 0.793 176 P CB 0.450 32.225 31.700 0.125 0.000 1.048 177 S N 0.491 116.170 115.700 -0.035 0.000 2.571 177 S HA 0.006 4.475 4.470 -0.001 0.000 0.298 177 S C 0.149 174.655 174.600 -0.155 0.000 1.280 177 S CA 0.380 58.476 58.200 -0.173 0.000 1.052 177 S CB -0.900 62.165 63.200 -0.224 0.000 0.799 177 S HN 0.811 nan 8.310 nan 0.000 0.501 178 H N 1.513 120.433 119.070 -0.251 0.000 2.987 178 H HA 0.271 4.826 4.556 -0.001 0.000 0.316 178 H C -1.930 173.237 175.328 -0.267 0.000 1.380 178 H CA -0.846 55.062 56.048 -0.234 0.000 1.160 178 H CB -0.120 29.599 29.762 -0.072 0.000 1.865 178 H HN 0.525 nan 8.280 nan 0.000 0.521 179 Y N 1.084 121.448 120.300 0.106 0.000 2.335 179 Y HA 0.388 4.937 4.550 -0.001 0.000 0.323 179 Y C -1.924 174.108 175.900 0.221 0.000 1.224 179 Y CA -1.445 56.686 58.100 0.053 0.000 1.241 179 Y CB 1.102 39.556 38.460 -0.011 0.000 1.235 179 Y HN 0.414 nan 8.280 nan 0.000 0.492 180 P HA 0.139 nan 4.420 nan 0.000 0.285 180 P C -1.289 176.160 177.300 0.248 0.000 1.285 180 P CA -0.631 62.635 63.100 0.277 0.000 0.854 180 P CB 1.105 32.909 31.700 0.173 0.000 1.180 181 H N 1.460 120.602 119.070 0.120 0.000 3.082 181 H HA 0.098 4.654 4.556 -0.001 0.000 0.275 181 H C -1.284 174.003 175.328 -0.069 0.000 1.032 181 H CA -1.499 54.589 56.048 0.066 0.000 1.477 181 H CB 0.279 30.106 29.762 0.109 0.000 1.520 181 H HN 0.177 nan 8.280 nan 0.000 0.521 182 P HA -0.181 nan 4.420 nan 0.000 0.223 182 P C -0.463 176.595 177.300 -0.403 0.000 1.140 182 P CA 1.435 64.384 63.100 -0.252 0.000 0.783 182 P CB 0.074 31.506 31.700 -0.446 0.000 0.759 183 Y N -2.662 117.522 120.300 -0.194 0.000 2.672 183 Y HA 0.165 4.714 4.550 -0.001 0.000 0.252 183 Y C 1.944 177.654 175.900 -0.317 0.000 1.132 183 Y CA -0.463 57.503 58.100 -0.223 0.000 1.228 183 Y CB 0.001 38.371 38.460 -0.151 0.000 1.310 183 Y HN -0.093 nan 8.280 nan 0.000 0.549 184 E N 0.188 120.215 120.200 -0.289 0.000 2.114 184 E HA -0.334 4.016 4.350 -0.001 0.000 0.199 184 E C 1.575 178.162 176.600 -0.022 0.000 1.008 184 E CA 2.030 58.306 56.400 -0.205 0.000 0.810 184 E CB -0.132 29.537 29.700 -0.051 0.000 0.739 184 E HN 0.568 nan 8.360 nan 0.000 0.456 185 Y N 2.221 122.488 120.300 -0.055 0.000 2.034 185 Y HA -0.267 4.282 4.550 -0.001 0.000 0.269 185 Y C 2.372 178.309 175.900 0.060 0.000 1.125 185 Y CA 2.467 60.566 58.100 -0.002 0.000 1.097 185 Y CB -0.481 37.926 38.460 -0.087 0.000 0.978 185 Y HN 0.111 nan 8.280 nan 0.000 0.480 186 E N 0.487 120.727 120.200 0.067 0.000 2.208 186 E HA -0.279 4.070 4.350 -0.001 0.000 0.202 186 E C 2.344 178.899 176.600 -0.076 0.000 1.014 186 E CA 2.054 58.462 56.400 0.013 0.000 0.819 186 E CB -1.149 28.659 29.700 0.180 0.000 0.735 186 E HN 0.669 nan 8.360 nan 0.000 0.469 187 I N 1.605 122.134 120.570 -0.067 0.000 2.226 187 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 187 I C 1.928 177.964 176.117 -0.135 0.000 1.100 187 I CA 1.535 62.770 61.300 -0.108 0.000 1.374 187 I CB -0.272 37.664 38.000 -0.107 0.000 1.057 187 I HN -0.026 nan 8.210 nan 0.000 0.413 188 D N -0.367 119.952 120.400 -0.134 0.000 2.162 188 D HA -0.115 4.524 4.640 -0.001 0.000 0.205 188 D C 1.992 178.104 176.300 -0.313 0.000 0.964 188 D CA 1.409 55.307 54.000 -0.170 0.000 0.847 188 D CB -0.207 40.524 40.800 -0.115 0.000 0.988 188 D HN 0.409 nan 8.370 nan 0.000 0.480 189 H N -0.013 118.794 119.070 -0.437 0.000 2.544 189 H HA 0.217 4.773 4.556 -0.001 0.000 0.269 189 H C 0.409 175.589 175.328 -0.248 0.000 0.970 189 H CA 0.281 56.081 56.048 -0.413 0.000 1.219 189 H CB 0.326 29.619 29.762 -0.781 0.000 1.421 189 H HN 0.037 nan 8.280 nan 0.000 0.555 190 Q N 1.465 121.183 119.800 -0.135 0.000 2.279 190 Q HA 0.120 4.459 4.340 -0.001 0.000 0.256 190 Q C -0.318 175.573 176.000 -0.182 0.000 0.937 190 Q CA -0.287 55.448 55.803 -0.113 0.000 0.933 190 Q CB 1.242 29.926 28.738 -0.090 0.000 1.189 190 Q HN 0.478 nan 8.270 nan 0.000 0.417 191 E N 1.629 121.765 120.200 -0.107 0.000 2.404 191 E HA -0.003 4.347 4.350 -0.001 0.000 0.261 191 E C -0.910 175.632 176.600 -0.098 0.000 1.074 191 E CA 0.109 56.464 56.400 -0.076 0.000 0.917 191 E CB 0.499 30.198 29.700 -0.002 0.000 0.965 191 E HN 0.389 nan 8.360 nan 0.000 0.433 192 Y N 0.675 120.986 120.300 0.019 0.000 2.299 192 Y HA 0.023 4.573 4.550 -0.001 0.000 0.335 192 Y C 0.707 176.625 175.900 0.030 0.000 1.287 192 Y CA -0.255 57.864 58.100 0.031 0.000 1.424 192 Y CB 0.915 39.404 38.460 0.047 0.000 1.326 192 Y HN 0.359 nan 8.280 nan 0.000 0.567 193 S N 4.542 120.400 115.700 0.264 0.000 2.525 193 S HA 0.018 4.487 4.470 -0.001 0.000 0.285 193 S C -1.680 172.993 174.600 0.122 0.000 1.283 193 S CA -0.913 57.375 58.200 0.146 0.000 1.072 193 S CB 0.619 63.895 63.200 0.126 0.000 0.867 193 S HN 0.523 nan 8.310 nan 0.000 0.492 194 P HA -0.236 nan 4.420 nan 0.000 0.217 194 P C 1.455 178.779 177.300 0.041 0.000 1.158 194 P CA 1.161 64.295 63.100 0.057 0.000 0.887 194 P CB 0.003 31.727 31.700 0.041 0.000 0.792 195 E N -0.517 119.704 120.200 0.035 0.000 2.533 195 E HA -0.114 4.235 4.350 -0.001 0.000 0.201 195 E C 1.711 178.316 176.600 0.009 0.000 1.097 195 E CA 0.512 56.922 56.400 0.016 0.000 0.887 195 E CB -1.010 28.698 29.700 0.014 0.000 0.855 195 E HN 0.359 nan 8.360 nan 0.000 0.540 196 I N 0.202 120.790 120.570 0.029 0.000 3.035 196 I HA -0.054 4.115 4.170 -0.001 0.000 0.271 196 I C 1.778 177.884 176.117 -0.018 0.000 1.190 196 I CA 0.225 61.535 61.300 0.016 0.000 1.472 196 I CB 0.288 38.313 38.000 0.043 0.000 1.116 196 I HN 0.059 nan 8.210 nan 0.000 0.443 197 L N 0.356 121.578 121.223 -0.002 0.000 2.558 197 L HA 0.129 4.468 4.340 -0.001 0.000 0.225 197 L C 0.418 177.278 176.870 -0.017 0.000 1.128 197 L CA 0.083 54.918 54.840 -0.008 0.000 0.868 197 L CB -0.268 41.797 42.059 0.010 0.000 1.006 197 L HN 0.229 nan 8.230 nan 0.000 0.454 198 Q N 0.425 120.210 119.800 -0.024 0.000 2.235 198 Q HA 0.455 4.795 4.340 -0.001 0.000 0.256 198 Q C -0.468 175.500 176.000 -0.054 0.000 0.951 198 Q CA -0.511 55.274 55.803 -0.030 0.000 0.890 198 Q CB 2.575 31.300 28.738 -0.022 0.000 1.279 198 Q HN 0.156 nan 8.270 nan 0.000 0.444 199 I N 2.878 123.418 120.570 -0.050 0.000 2.308 199 I HA 0.178 4.347 4.170 -0.001 0.000 0.293 199 I C 0.223 176.301 176.117 -0.064 0.000 1.078 199 I CA 0.058 61.318 61.300 -0.066 0.000 1.292 199 I CB 0.107 38.077 38.000 -0.050 0.000 1.423 199 I HN 0.356 nan 8.210 nan 0.000 0.493 200 R N 4.182 124.629 120.500 -0.087 0.000 2.674 200 R HA 0.411 4.751 4.340 -0.001 0.000 0.266 200 R C -0.468 175.786 176.300 -0.077 0.000 1.016 200 R CA -1.032 55.024 56.100 -0.074 0.000 1.062 200 R CB 1.191 31.444 30.300 -0.077 0.000 1.142 200 R HN 0.403 nan 8.270 nan 0.000 0.517 201 E N 2.177 122.344 120.200 -0.056 0.000 2.344 201 E HA -0.027 4.323 4.350 -0.001 0.000 0.270 201 E C -0.406 176.159 176.600 -0.060 0.000 1.021 201 E CA 0.066 56.438 56.400 -0.048 0.000 0.887 201 E CB 0.437 30.119 29.700 -0.030 0.000 0.997 201 E HN 0.340 nan 8.360 nan 0.000 0.429 202 E N 3.227 123.389 120.200 -0.063 0.000 2.384 202 E HA 0.076 4.425 4.350 -0.001 0.000 0.266 202 E C -0.444 176.132 176.600 -0.040 0.000 1.012 202 E CA -0.089 56.269 56.400 -0.070 0.000 0.901 202 E CB 0.551 30.212 29.700 -0.066 0.000 0.967 202 E HN 0.414 nan 8.360 nan 0.000 0.435 203 I N 4.634 125.180 120.570 -0.039 0.000 2.297 203 I HA 0.211 4.380 4.170 -0.001 0.000 0.291 203 I C -2.072 174.037 176.117 -0.015 0.000 1.033 203 I CA -2.488 58.798 61.300 -0.023 0.000 1.253 203 I CB 1.053 39.038 38.000 -0.025 0.000 1.396 203 I HN 0.367 nan 8.210 nan 0.000 0.476 204 P HA 0.048 nan 4.420 nan 0.000 0.267 204 P C -0.351 176.945 177.300 -0.008 0.000 1.200 204 P CA 0.018 63.130 63.100 0.019 0.000 0.772 204 P CB 0.478 32.200 31.700 0.035 0.000 0.855 205 S N 2.002 117.699 115.700 -0.004 0.000 2.576 205 S HA 0.091 4.560 4.470 -0.001 0.000 0.272 205 S C 0.424 174.967 174.600 -0.097 0.000 1.352 205 S CA -0.322 57.795 58.200 -0.137 0.000 1.021 205 S CB 0.105 63.188 63.200 -0.195 0.000 0.887 205 S HN 0.276 nan 8.310 nan 0.000 0.542 206 K N 1.490 121.788 120.400 -0.170 0.000 2.154 206 K HA 0.184 4.503 4.320 -0.001 0.000 0.264 206 K C 0.399 177.060 176.600 0.102 0.000 1.008 206 K CA -0.247 56.020 56.287 -0.033 0.000 0.937 206 K CB 0.977 33.444 32.500 -0.056 0.000 1.002 206 K HN 0.594 nan 8.250 nan 0.000 0.469 207 S N 3.242 119.011 115.700 0.115 0.000 2.670 207 S HA -0.097 4.372 4.470 -0.001 0.000 0.308 207 S C 1.368 176.097 174.600 0.214 0.000 1.232 207 S CA -0.310 57.995 58.200 0.176 0.000 1.126 207 S CB -0.177 63.094 63.200 0.117 0.000 0.897 207 S HN 0.639 nan 8.310 nan 0.000 0.508 208 W N 5.188 126.525 121.300 0.061 0.000 2.290 208 W HA -0.221 4.439 4.660 -0.001 0.000 0.311 208 W C 0.805 177.277 176.519 -0.078 0.000 1.238 208 W CA 2.148 59.415 57.345 -0.131 0.000 1.255 208 W CB -0.344 29.017 29.460 -0.165 0.000 1.145 208 W HN 0.767 nan 8.180 nan 0.000 0.506 209 D N -0.222 120.339 120.400 0.268 0.000 2.347 209 D HA -0.101 4.538 4.640 -0.001 0.000 0.213 209 D C 1.249 177.579 176.300 0.051 0.000 0.985 209 D CA 0.813 54.911 54.000 0.163 0.000 0.879 209 D CB -0.376 40.531 40.800 0.178 0.000 0.919 209 D HN 0.156 nan 8.370 nan 0.000 0.526 210 D N 0.315 120.733 120.400 0.031 0.000 2.348 210 D HA -0.042 4.597 4.640 -0.001 0.000 0.216 210 D C 0.701 176.975 176.300 -0.043 0.000 0.970 210 D CA 0.569 54.570 54.000 0.001 0.000 0.889 210 D CB 0.328 41.132 40.800 0.008 0.000 0.912 210 D HN 0.176 nan 8.370 nan 0.000 0.524 211 S N -1.235 114.411 115.700 -0.092 0.000 2.596 211 S HA 0.573 5.042 4.470 -0.001 0.000 0.270 211 S C -0.626 173.855 174.600 -0.199 0.000 1.155 211 S CA -1.019 57.100 58.200 -0.134 0.000 0.827 211 S CB 2.115 65.221 63.200 -0.157 0.000 1.130 211 S HN -0.089 nan 8.310 nan 0.000 0.467 212 V N -1.352 118.458 119.914 -0.173 0.000 2.732 212 V HA 0.813 4.933 4.120 -0.001 0.000 0.310 212 V C -2.648 173.319 176.094 -0.211 0.000 1.053 212 V CA -2.505 59.688 62.300 -0.178 0.000 0.957 212 V CB 0.901 32.669 31.823 -0.091 0.000 1.018 212 V HN 0.894 nan 8.190 nan 0.000 0.452 213 P HA 0.319 nan 4.420 nan 0.000 0.271 213 P C -0.410 176.836 177.300 -0.091 0.000 1.216 213 P CA 0.018 63.001 63.100 -0.194 0.000 0.771 213 P CB 0.773 32.389 31.700 -0.141 0.000 0.864 214 I N 3.810 124.285 120.570 -0.158 0.000 2.379 214 I HA 0.127 4.297 4.170 -0.001 0.000 0.290 214 I C 0.871 177.053 176.117 0.108 0.000 1.063 214 I CA -0.378 60.893 61.300 -0.049 0.000 1.351 214 I CB 0.409 38.302 38.000 -0.178 0.000 1.410 214 I HN 0.370 nan 8.210 nan 0.000 0.505 215 W N 8.078 129.384 121.300 0.009 0.000 2.322 215 W HA 0.444 5.104 4.660 -0.001 0.000 0.307 215 W C -1.473 175.083 176.519 0.060 0.000 1.220 215 W CA -0.476 56.891 57.345 0.036 0.000 1.210 215 W CB 1.273 30.744 29.460 0.018 0.000 1.223 215 W HN 0.118 nan 8.180 nan 0.000 0.511 216 V N 7.609 127.193 119.914 -0.549 0.000 2.378 216 V HA 0.109 4.228 4.120 -0.001 0.000 0.288 216 V C -0.044 175.805 176.094 -0.407 0.000 1.016 216 V CA -0.257 61.853 62.300 -0.316 0.000 0.840 216 V CB 1.512 33.208 31.823 -0.212 0.000 0.994 216 V HN 0.591 nan 8.190 nan 0.000 0.431 217 D N 1.289 121.620 120.400 -0.115 0.000 2.672 217 D HA 0.156 4.796 4.640 -0.001 0.000 0.287 217 D C 0.021 176.348 176.300 0.045 0.000 1.559 217 D CA -0.099 53.902 54.000 0.002 0.000 0.796 217 D CB 0.667 41.611 40.800 0.240 0.000 1.181 217 D HN 0.407 nan 8.370 nan 0.000 0.458 218 T N -0.683 113.880 114.554 0.015 0.000 2.896 218 T HA 0.392 4.741 4.350 -0.001 0.000 0.297 218 T C 1.114 175.808 174.700 -0.009 0.000 1.108 218 T CA -0.220 61.892 62.100 0.021 0.000 1.004 218 T CB 1.910 70.800 68.868 0.036 0.000 1.159 218 T HN -0.029 nan 8.240 nan 0.000 0.499 219 S N 0.297 115.994 115.700 -0.005 0.000 2.423 219 S HA -0.147 4.322 4.470 -0.001 0.000 0.231 219 S C 2.120 176.704 174.600 -0.027 0.000 1.014 219 S CA 1.530 59.716 58.200 -0.023 0.000 0.965 219 S CB -0.877 62.316 63.200 -0.011 0.000 0.785 219 S HN 0.912 nan 8.310 nan 0.000 0.495 220 T N 0.582 115.130 114.554 -0.010 0.000 2.809 220 T HA 0.068 4.418 4.350 -0.001 0.000 0.260 220 T C 1.668 176.361 174.700 -0.011 0.000 1.039 220 T CA 0.909 63.004 62.100 -0.008 0.000 1.141 220 T CB -0.638 68.234 68.868 0.006 0.000 0.869 220 T HN 0.440 nan 8.240 nan 0.000 0.437 221 E N 0.877 121.076 120.200 -0.001 0.000 2.118 221 E HA -0.069 4.280 4.350 -0.001 0.000 0.195 221 E C 2.071 178.648 176.600 -0.038 0.000 0.992 221 E CA 1.156 57.559 56.400 0.004 0.000 0.804 221 E CB -0.286 29.428 29.700 0.023 0.000 0.741 221 E HN 0.388 nan 8.360 nan 0.000 0.458 222 L N 1.027 122.212 121.223 -0.064 0.000 2.109 222 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 222 L C 2.179 178.980 176.870 -0.115 0.000 1.086 222 L CA 1.633 56.407 54.840 -0.109 0.000 0.760 222 L CB -0.041 41.951 42.059 -0.111 0.000 0.910 222 L HN -0.068 nan 8.230 nan 0.000 0.437 223 E N -0.352 119.799 120.200 -0.081 0.000 2.072 223 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 223 E C 2.256 178.815 176.600 -0.069 0.000 0.982 223 E CA 1.432 57.786 56.400 -0.076 0.000 0.803 223 E CB -0.250 29.419 29.700 -0.052 0.000 0.755 223 E HN 0.681 nan 8.360 nan 0.000 0.453 224 S N -0.011 115.659 115.700 -0.050 0.000 2.402 224 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 224 S C 2.163 176.726 174.600 -0.062 0.000 1.021 224 S CA 1.257 59.438 58.200 -0.032 0.000 0.974 224 S CB -0.450 62.752 63.200 0.003 0.000 0.800 224 S HN 0.408 nan 8.310 nan 0.000 0.484 225 M N 0.928 120.449 119.600 -0.131 0.000 2.099 225 M HA -0.001 4.478 4.480 -0.001 0.000 0.262 225 M C 2.171 178.312 176.300 -0.265 0.000 1.067 225 M CA 1.516 56.625 55.300 -0.318 0.000 1.124 225 M CB -0.348 31.919 32.600 -0.555 0.000 1.353 225 M HN 0.403 nan 8.290 nan 0.000 0.410 226 L N 1.062 122.167 121.223 -0.196 0.000 2.043 226 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 226 L C 2.044 178.858 176.870 -0.093 0.000 1.075 226 L CA 2.114 56.869 54.840 -0.141 0.000 0.752 226 L CB -1.037 40.947 42.059 -0.125 0.000 0.891 226 L HN 0.338 nan 8.230 nan 0.000 0.432 227 E N -0.084 120.071 120.200 -0.076 0.000 2.058 227 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 227 E C 1.966 178.546 176.600 -0.034 0.000 0.997 227 E CA 1.561 57.935 56.400 -0.044 0.000 0.801 227 E CB -0.440 29.241 29.700 -0.031 0.000 0.746 227 E HN 0.726 nan 8.360 nan 0.000 0.450 228 D N -0.749 119.627 120.400 -0.040 0.000 2.144 228 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 228 D C 1.847 178.135 176.300 -0.019 0.000 0.978 228 D CA 0.813 54.808 54.000 -0.008 0.000 0.833 228 D CB -0.065 40.761 40.800 0.042 0.000 0.961 228 D HN 0.193 nan 8.370 nan 0.000 0.470 229 L N -0.081 121.102 121.223 -0.067 0.000 2.217 229 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 229 L C 2.308 179.166 176.870 -0.019 0.000 1.107 229 L CA 0.774 55.584 54.840 -0.050 0.000 0.783 229 L CB -0.294 41.722 42.059 -0.072 0.000 0.919 229 L HN 0.026 nan 8.230 nan 0.000 0.442 230 K N 0.137 120.526 120.400 -0.018 0.000 2.360 230 K HA -0.070 4.249 4.320 -0.001 0.000 0.201 230 K C 0.660 177.259 176.600 -0.001 0.000 1.046 230 K CA 0.585 56.869 56.287 -0.005 0.000 0.945 230 K CB -0.109 32.387 32.500 -0.007 0.000 0.750 230 K HN 0.339 nan 8.250 nan 0.000 0.464 231 N N 1.724 120.423 118.700 -0.001 0.000 2.389 231 N HA -0.014 4.725 4.740 -0.001 0.000 0.237 231 N C -0.197 175.314 175.510 0.002 0.000 1.148 231 N CA 0.316 53.367 53.050 0.002 0.000 0.854 231 N CB 0.653 39.143 38.487 0.005 0.000 1.115 231 N HN 0.227 nan 8.380 nan 0.000 0.492 232 T N -3.080 111.473 114.554 -0.002 0.000 2.924 232 T HA 0.430 4.780 4.350 -0.001 0.000 0.291 232 T C 0.901 175.597 174.700 -0.007 0.000 1.045 232 T CA -0.654 61.442 62.100 -0.007 0.000 1.015 232 T CB 2.464 71.322 68.868 -0.017 0.000 1.103 232 T HN -0.305 nan 8.240 nan 0.000 0.496 233 K N 0.482 120.878 120.400 -0.008 0.000 2.334 233 K HA 0.214 4.534 4.320 -0.001 0.000 0.195 233 K C 0.601 177.191 176.600 -0.017 0.000 1.045 233 K CA 0.611 56.899 56.287 0.001 0.000 1.004 233 K CB 0.118 32.625 32.500 0.012 0.000 0.837 233 K HN 0.909 nan 8.250 nan 0.000 0.510 234 E N 0.518 120.691 120.200 -0.046 0.000 2.388 234 E HA 0.257 4.606 4.350 -0.001 0.000 0.281 234 E C -0.870 175.650 176.600 -0.133 0.000 1.046 234 E CA -0.794 55.539 56.400 -0.113 0.000 0.825 234 E CB 0.881 30.486 29.700 -0.157 0.000 1.243 234 E HN 0.012 nan 8.360 nan 0.000 0.438 235 I N -1.972 118.479 120.570 -0.197 0.000 2.894 235 I HA 0.896 5.065 4.170 -0.001 0.000 0.302 235 I C -0.994 174.954 176.117 -0.282 0.000 1.188 235 I CA -1.197 59.984 61.300 -0.199 0.000 1.014 235 I CB 2.208 40.102 38.000 -0.177 0.000 1.242 235 I HN 0.669 nan 8.210 nan 0.000 0.430 236 A N 4.694 127.365 122.820 -0.247 0.000 2.305 236 A HA 0.845 5.164 4.320 -0.001 0.000 0.322 236 A C -0.576 176.775 177.584 -0.388 0.000 1.187 236 A CA -0.538 51.325 52.037 -0.291 0.000 0.825 236 A CB 1.250 20.151 19.000 -0.165 0.000 1.164 236 A HN 0.615 nan 8.150 nan 0.000 0.498 237 V N 1.822 121.337 119.914 -0.664 0.000 2.876 237 V HA 0.708 4.827 4.120 -0.001 0.000 0.312 237 V C -0.839 174.893 176.094 -0.605 0.000 1.085 237 V CA -0.564 61.282 62.300 -0.756 0.000 0.945 237 V CB 2.174 33.250 31.823 -1.244 0.000 1.017 237 V HN 1.040 nan 8.190 nan 0.000 0.428 238 D N 1.287 121.545 120.400 -0.236 0.000 2.599 238 D HA 0.745 5.384 4.640 -0.001 0.000 0.252 238 D C -1.624 174.695 176.300 0.032 0.000 1.232 238 D CA -0.286 53.701 54.000 -0.021 0.000 0.819 238 D CB 1.947 42.741 40.800 -0.010 0.000 1.401 238 D HN 0.497 nan 8.370 nan 0.000 0.429 239 L N 0.635 121.906 121.223 0.079 0.000 2.415 239 L HA 0.609 4.948 4.340 -0.001 0.000 0.256 239 L C -0.722 176.083 176.870 -0.108 0.000 1.010 239 L CA -1.001 53.856 54.840 0.027 0.000 0.826 239 L CB 2.235 44.400 42.059 0.176 0.000 1.405 239 L HN 0.241 nan 8.230 nan 0.000 0.410 240 E N 0.928 120.955 120.200 -0.289 0.000 2.210 240 E HA 0.411 4.760 4.350 -0.001 0.000 0.266 240 E C -1.470 174.918 176.600 -0.354 0.000 0.883 240 E CA -0.465 55.592 56.400 -0.571 0.000 0.761 240 E CB 2.488 31.403 29.700 -1.308 0.000 1.156 240 E HN 0.429 nan 8.360 nan 0.000 0.412 241 H N 1.990 120.767 119.070 -0.488 0.000 2.622 241 H HA 0.378 4.933 4.556 -0.001 0.000 0.363 241 H C -1.275 173.962 175.328 -0.152 0.000 1.151 241 H CA -0.562 55.154 56.048 -0.554 0.000 1.184 241 H CB 1.754 30.640 29.762 -1.460 0.000 1.643 241 H HN 0.530 nan 8.280 nan 0.000 0.531 242 H N 2.777 121.459 119.070 -0.647 0.000 2.495 242 H HA 0.199 4.754 4.556 -0.001 0.000 0.348 242 H C -0.537 174.558 175.328 -0.388 0.000 1.113 242 H CA -0.655 55.214 56.048 -0.297 0.000 1.195 242 H CB 1.103 30.792 29.762 -0.123 0.000 1.521 242 H HN 0.740 nan 8.280 nan 0.000 0.509 243 D N 3.546 123.547 120.400 -0.666 0.000 2.785 243 D HA -0.064 4.575 4.640 -0.001 0.000 0.324 243 D C -0.350 175.749 176.300 -0.335 0.000 1.523 243 D CA -0.165 53.584 54.000 -0.419 0.000 0.789 243 D CB -0.622 40.167 40.800 -0.017 0.000 1.171 243 D HN 0.511 nan 8.370 nan 0.000 0.447 244 Y N 1.218 121.021 120.300 -0.828 0.000 2.467 244 Y HA 0.320 4.869 4.550 -0.001 0.000 0.259 244 Y C 0.665 176.444 175.900 -0.202 0.000 1.084 244 Y CA 0.233 58.177 58.100 -0.259 0.000 1.275 244 Y CB 0.700 39.182 38.460 0.035 0.000 1.208 244 Y HN -0.187 nan 8.280 nan 0.000 0.511 245 R N 0.572 120.929 120.500 -0.239 0.000 2.727 245 R HA 0.333 4.672 4.340 -0.001 0.000 0.410 245 R C -0.620 175.593 176.300 -0.146 0.000 1.101 245 R CA 0.132 56.080 56.100 -0.253 0.000 1.045 245 R CB 0.385 30.656 30.300 -0.049 0.000 1.380 245 R HN 0.176 nan 8.270 nan 0.000 0.587 246 S N -1.328 114.270 115.700 -0.171 0.000 2.550 246 S HA 0.256 4.725 4.470 -0.001 0.000 0.270 246 S C -0.187 174.385 174.600 -0.047 0.000 1.145 246 S CA -0.627 57.537 58.200 -0.060 0.000 0.852 246 S CB 1.340 64.517 63.200 -0.038 0.000 1.119 246 S HN 0.155 nan 8.310 nan 0.000 0.465 247 Y N 2.855 123.090 120.300 -0.109 0.000 2.153 247 Y HA 0.118 4.667 4.550 -0.001 0.000 0.289 247 Y C 1.438 177.274 175.900 -0.107 0.000 1.119 247 Y CA 1.823 59.813 58.100 -0.184 0.000 1.116 247 Y CB -0.476 37.776 38.460 -0.346 0.000 1.004 247 Y HN 0.828 nan 8.280 nan 0.000 0.501 248 Y N -0.052 120.266 120.300 0.031 0.000 2.365 248 Y HA 0.362 4.911 4.550 -0.001 0.000 0.293 248 Y C 1.317 177.253 175.900 0.061 0.000 1.119 248 Y CA 0.593 58.714 58.100 0.036 0.000 1.203 248 Y CB -0.299 38.293 38.460 0.221 0.000 1.026 248 Y HN 0.190 nan 8.280 nan 0.000 0.549 249 G N 0.363 109.254 108.800 0.151 0.000 2.459 249 G HA2 0.133 4.092 3.960 -0.001 0.000 0.685 249 G HA3 0.133 4.092 3.960 -0.001 0.000 0.685 249 G C -1.236 173.585 174.900 -0.132 0.000 1.303 249 G CA -0.600 44.470 45.100 -0.049 0.000 0.907 249 G HN 0.350 nan 8.290 nan 0.000 0.632 250 I N -2.493 117.754 120.570 -0.538 0.000 2.802 250 I HA 0.757 4.927 4.170 -0.001 0.000 0.298 250 I C -0.141 175.714 176.117 -0.438 0.000 1.176 250 I CA -1.619 59.505 61.300 -0.294 0.000 1.025 250 I CB 2.234 40.241 38.000 0.011 0.000 1.243 250 I HN 0.442 nan 8.210 nan 0.000 0.424 251 V N 3.611 123.412 119.914 -0.187 0.000 2.405 251 V HA 0.064 4.184 4.120 -0.001 0.000 0.264 251 V C 0.711 176.767 176.094 -0.063 0.000 1.048 251 V CA -0.051 62.164 62.300 -0.142 0.000 0.966 251 V CB 0.565 32.348 31.823 -0.066 0.000 1.015 251 V HN 1.067 nan 8.190 nan 0.000 0.477 252 C N 4.768 124.042 119.300 -0.044 0.000 2.551 252 C HA 0.433 4.893 4.460 -0.001 0.000 0.277 252 C C 0.364 175.395 174.990 0.067 0.000 1.349 252 C CA -0.071 58.984 59.018 0.062 0.000 1.750 252 C CB -0.572 27.258 27.740 0.151 0.000 2.058 252 C HN 0.671 nan 8.230 nan 0.000 0.518 253 L N -0.159 121.054 121.223 -0.016 0.000 2.466 253 L HA 0.663 5.002 4.340 -0.001 0.000 0.258 253 L C -1.123 175.687 176.870 -0.100 0.000 0.973 253 L CA -0.414 54.399 54.840 -0.045 0.000 0.826 253 L CB 1.717 43.776 42.059 -0.000 0.000 1.372 253 L HN 0.176 nan 8.230 nan 0.000 0.409 254 M N 2.883 122.425 119.600 -0.097 0.000 2.327 254 M HA 0.582 5.061 4.480 -0.001 0.000 0.298 254 M C -1.770 174.487 176.300 -0.070 0.000 1.065 254 M CA -0.420 54.844 55.300 -0.060 0.000 0.916 254 M CB 1.980 34.562 32.600 -0.030 0.000 1.630 254 M HN 0.700 nan 8.290 nan 0.000 0.442 255 Q N 4.665 124.432 119.800 -0.055 0.000 2.322 255 Q HA 0.705 5.045 4.340 -0.001 0.000 0.265 255 Q C -1.395 174.572 176.000 -0.055 0.000 0.985 255 Q CA -0.085 55.688 55.803 -0.049 0.000 0.849 255 Q CB 2.551 31.259 28.738 -0.051 0.000 1.274 255 Q HN 0.692 nan 8.270 nan 0.000 0.449 256 I N 1.205 121.768 120.570 -0.011 0.000 2.512 256 I HA 0.406 4.575 4.170 -0.001 0.000 0.287 256 I C -0.765 175.384 176.117 0.053 0.000 1.069 256 I CA -0.583 60.708 61.300 -0.016 0.000 1.056 256 I CB 2.167 40.172 38.000 0.008 0.000 1.229 256 I HN 0.433 nan 8.210 nan 0.000 0.429 257 S N 3.402 119.082 115.700 -0.034 0.000 2.482 257 S HA 0.665 5.134 4.470 -0.001 0.000 0.303 257 S C 0.061 174.634 174.600 -0.044 0.000 1.091 257 S CA -0.628 57.549 58.200 -0.038 0.000 1.057 257 S CB 1.925 65.064 63.200 -0.101 0.000 1.031 257 S HN 0.747 nan 8.310 nan 0.000 0.485 258 T N 0.401 114.946 114.554 -0.014 0.000 2.889 258 T HA 0.474 4.823 4.350 -0.001 0.000 0.278 258 T C 1.012 175.673 174.700 -0.064 0.000 0.995 258 T CA -0.931 61.158 62.100 -0.019 0.000 0.966 258 T CB 0.646 69.540 68.868 0.044 0.000 1.237 258 T HN 0.337 nan 8.240 nan 0.000 0.591 259 R N 0.340 120.809 120.500 -0.052 0.000 2.237 259 R HA 0.065 4.404 4.340 -0.001 0.000 0.219 259 R C 1.575 177.829 176.300 -0.077 0.000 1.080 259 R CA 0.867 56.928 56.100 -0.065 0.000 0.995 259 R CB -0.278 29.998 30.300 -0.040 0.000 0.875 259 R HN 0.661 nan 8.270 nan 0.000 0.462 260 E N -0.337 119.824 120.200 -0.066 0.000 2.290 260 E HA 0.137 4.487 4.350 -0.001 0.000 0.199 260 E C 0.363 176.893 176.600 -0.116 0.000 0.912 260 E CA 0.412 56.767 56.400 -0.075 0.000 0.924 260 E CB 0.627 30.298 29.700 -0.048 0.000 0.901 260 E HN 0.024 nan 8.360 nan 0.000 0.487 261 R N 0.561 120.975 120.500 -0.143 0.000 2.855 261 R HA 0.397 4.736 4.340 -0.001 0.000 0.266 261 R C -1.014 175.112 176.300 -0.290 0.000 1.034 261 R CA -0.628 55.318 56.100 -0.257 0.000 0.944 261 R CB 0.894 30.956 30.300 -0.397 0.000 1.219 261 R HN -0.102 nan 8.270 nan 0.000 0.474 262 D N 1.335 121.515 120.400 -0.366 0.000 2.344 262 D HA 0.326 4.966 4.640 -0.001 0.000 0.239 262 D C -0.676 175.407 176.300 -0.360 0.000 1.064 262 D CA -0.107 53.724 54.000 -0.282 0.000 0.829 262 D CB 1.112 41.755 40.800 -0.261 0.000 1.129 262 D HN 0.221 nan 8.370 nan 0.000 0.506 263 Y N 0.875 121.113 120.300 -0.102 0.000 2.387 263 Y HA 0.466 5.016 4.550 -0.001 0.000 0.336 263 Y C 0.292 176.121 175.900 -0.119 0.000 1.067 263 Y CA -0.761 57.278 58.100 -0.102 0.000 1.114 263 Y CB 1.678 40.077 38.460 -0.102 0.000 1.208 263 Y HN 0.125 nan 8.280 nan 0.000 0.458 264 L N 4.182 125.410 121.223 0.008 0.000 2.342 264 L HA 0.506 4.846 4.340 -0.001 0.000 0.276 264 L C -1.248 175.344 176.870 -0.465 0.000 0.997 264 L CA -0.881 53.875 54.840 -0.140 0.000 0.838 264 L CB 1.241 43.314 42.059 0.024 0.000 1.224 264 L HN 0.350 nan 8.230 nan 0.000 0.416 265 V N 1.463 121.147 119.914 -0.384 0.000 2.370 265 V HA 0.174 4.293 4.120 -0.001 0.000 0.279 265 V C 0.060 175.877 176.094 -0.462 0.000 1.029 265 V CA -0.625 61.411 62.300 -0.440 0.000 0.870 265 V CB 1.734 33.415 31.823 -0.236 0.000 0.984 265 V HN 0.572 nan 8.190 nan 0.000 0.451 266 D N 3.988 124.062 120.400 -0.544 0.000 2.416 266 D HA 0.040 4.679 4.640 -0.001 0.000 0.240 266 D C 1.508 177.755 176.300 -0.089 0.000 1.250 266 D CA 0.177 54.039 54.000 -0.230 0.000 0.967 266 D CB 1.256 42.043 40.800 -0.023 0.000 1.059 266 D HN 0.771 nan 8.370 nan 0.000 0.512 267 T N 0.791 115.310 114.554 -0.059 0.000 3.072 267 T HA -0.045 4.304 4.350 -0.001 0.000 0.266 267 T C 2.071 176.789 174.700 0.029 0.000 1.127 267 T CA 0.321 62.399 62.100 -0.036 0.000 1.107 267 T CB 0.029 68.870 68.868 -0.045 0.000 0.910 267 T HN 0.324 nan 8.240 nan 0.000 0.513 268 L N 0.359 121.643 121.223 0.102 0.000 2.034 268 L HA 0.138 4.478 4.340 -0.001 0.000 0.203 268 L C 2.955 179.963 176.870 0.229 0.000 1.074 268 L CA 1.317 56.294 54.840 0.229 0.000 0.748 268 L CB -0.465 41.725 42.059 0.218 0.000 0.905 268 L HN 0.168 nan 8.230 nan 0.000 0.439 269 K N 0.510 121.004 120.400 0.155 0.000 2.283 269 K HA -0.068 4.252 4.320 -0.001 0.000 0.202 269 K C 1.385 178.038 176.600 0.089 0.000 1.048 269 K CA 0.848 57.215 56.287 0.133 0.000 0.948 269 K CB 0.196 32.770 32.500 0.123 0.000 0.742 269 K HN 0.294 nan 8.250 nan 0.000 0.458 270 L N 0.338 121.587 121.223 0.044 0.000 2.965 270 L HA 0.214 4.553 4.340 -0.001 0.000 0.254 270 L C 1.629 178.493 176.870 -0.010 0.000 1.220 270 L CA -0.289 54.555 54.840 0.007 0.000 1.023 270 L CB 0.174 42.209 42.059 -0.039 0.000 1.355 270 L HN 0.088 nan 8.230 nan 0.000 0.545 271 R N 1.242 121.736 120.500 -0.009 0.000 2.113 271 R HA -0.250 4.090 4.340 -0.001 0.000 0.244 271 R C 1.548 177.812 176.300 -0.060 0.000 1.142 271 R CA 2.055 58.102 56.100 -0.088 0.000 0.953 271 R CB 0.152 30.311 30.300 -0.235 0.000 0.860 271 R HN 0.236 nan 8.270 nan 0.000 0.438 272 E N -0.653 119.538 120.200 -0.014 0.000 2.482 272 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 272 E C 0.775 177.447 176.600 0.121 0.000 1.047 272 E CA 0.771 57.185 56.400 0.023 0.000 0.869 272 E CB 0.213 29.929 29.700 0.027 0.000 0.836 272 E HN 0.546 nan 8.360 nan 0.000 0.520 273 N N -0.632 118.119 118.700 0.085 0.000 2.463 273 N HA 0.069 4.808 4.740 -0.001 0.000 0.183 273 N C 1.113 176.592 175.510 -0.052 0.000 1.064 273 N CA 0.020 53.105 53.050 0.060 0.000 0.879 273 N CB 0.232 38.708 38.487 -0.018 0.000 1.148 273 N HN 0.093 nan 8.380 nan 0.000 0.451 274 L N 2.670 123.860 121.223 -0.055 0.000 2.651 274 L HA -0.141 4.199 4.340 -0.001 0.000 0.236 274 L C 2.319 179.095 176.870 -0.157 0.000 1.173 274 L CA 0.647 55.401 54.840 -0.143 0.000 0.843 274 L CB -0.804 41.172 42.059 -0.140 0.000 0.964 274 L HN 0.457 nan 8.230 nan 0.000 0.454 275 H N 0.229 119.226 119.070 -0.122 0.000 2.495 275 H HA -0.102 4.454 4.556 -0.001 0.000 0.287 275 H C 2.044 177.313 175.328 -0.098 0.000 1.033 275 H CA 1.210 57.199 56.048 -0.099 0.000 1.307 275 H CB -0.449 29.288 29.762 -0.041 0.000 1.401 275 H HN 0.633 nan 8.280 nan 0.000 0.555 276 I N -0.860 119.355 120.570 -0.591 0.000 2.916 276 I HA -0.099 4.070 4.170 -0.001 0.000 0.267 276 I C 1.688 177.654 176.117 -0.251 0.000 1.263 276 I CA 0.620 61.675 61.300 -0.409 0.000 1.471 276 I CB -0.398 37.365 38.000 -0.396 0.000 1.089 276 I HN 0.052 nan 8.210 nan 0.000 0.468 277 L N 1.226 122.263 121.223 -0.310 0.000 2.465 277 L HA -0.080 4.260 4.340 -0.001 0.000 0.224 277 L C 2.135 178.821 176.870 -0.308 0.000 1.145 277 L CA 0.532 55.147 54.840 -0.375 0.000 0.834 277 L CB -0.943 40.695 42.059 -0.702 0.000 0.944 277 L HN 0.373 nan 8.230 nan 0.000 0.451 278 N N 0.341 118.924 118.700 -0.196 0.000 2.205 278 N HA -0.244 4.495 4.740 -0.001 0.000 0.186 278 N C 1.715 177.244 175.510 0.032 0.000 1.015 278 N CA 1.069 54.095 53.050 -0.040 0.000 0.862 278 N CB -0.067 38.468 38.487 0.082 0.000 0.986 278 N HN 0.388 nan 8.380 nan 0.000 0.429 279 E N 0.613 120.821 120.200 0.013 0.000 2.219 279 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 279 E C 1.386 178.021 176.600 0.058 0.000 0.998 279 E CA 0.895 57.317 56.400 0.036 0.000 0.818 279 E CB 0.332 30.036 29.700 0.006 0.000 0.741 279 E HN 0.151 nan 8.360 nan 0.000 0.477 280 V N -0.507 119.464 119.914 0.095 0.000 2.922 280 V HA -0.069 4.051 4.120 -0.001 0.000 0.242 280 V C 1.654 177.896 176.094 0.245 0.000 1.094 280 V CA 0.468 62.859 62.300 0.151 0.000 1.106 280 V CB -0.358 31.568 31.823 0.171 0.000 0.799 280 V HN 0.128 nan 8.190 nan 0.000 0.474 281 F N 1.962 121.893 119.950 -0.032 0.000 2.451 281 F HA -0.060 4.466 4.527 -0.001 0.000 0.299 281 F C 2.311 178.072 175.800 -0.065 0.000 1.101 281 F CA 1.552 59.540 58.000 -0.019 0.000 1.436 281 F CB -0.877 38.120 39.000 -0.004 0.000 1.074 281 F HN 0.337 nan 8.300 nan 0.000 0.553 282 T N -4.205 110.392 114.554 0.071 0.000 3.010 282 T HA 0.103 4.452 4.350 -0.001 0.000 0.257 282 T C 0.678 175.365 174.700 -0.022 0.000 1.020 282 T CA -0.272 61.768 62.100 -0.099 0.000 0.938 282 T CB -0.443 68.213 68.868 -0.354 0.000 1.049 282 T HN -0.014 nan 8.240 nan 0.000 0.522 283 N N 4.101 122.817 118.700 0.026 0.000 2.406 283 N HA 0.144 4.883 4.740 -0.001 0.000 0.265 283 N C -1.310 174.206 175.510 0.010 0.000 1.203 283 N CA -2.339 50.727 53.050 0.027 0.000 0.945 283 N CB 1.224 39.733 38.487 0.037 0.000 1.165 283 N HN 0.073 nan 8.380 nan 0.000 0.485 284 P HA -0.083 nan 4.420 nan 0.000 0.226 284 P C 0.240 177.548 177.300 0.013 0.000 1.146 284 P CA 0.803 63.882 63.100 -0.036 0.000 0.773 284 P CB 0.284 31.931 31.700 -0.089 0.000 0.772 285 S N -0.572 115.142 115.700 0.022 0.000 2.650 285 S HA 0.180 4.649 4.470 -0.001 0.000 0.219 285 S C 0.922 175.542 174.600 0.033 0.000 0.960 285 S CA 0.133 58.354 58.200 0.035 0.000 0.925 285 S CB -0.375 62.842 63.200 0.028 0.000 0.775 285 S HN 0.180 nan 8.310 nan 0.000 0.525 286 I N 1.643 122.229 120.570 0.026 0.000 2.468 286 I HA 0.275 4.444 4.170 -0.001 0.000 0.285 286 I C -0.581 175.532 176.117 -0.006 0.000 1.039 286 I CA -0.699 60.603 61.300 0.003 0.000 1.074 286 I CB 1.986 39.980 38.000 -0.009 0.000 1.228 286 I HN -0.181 nan 8.210 nan 0.000 0.436 287 V N 5.942 125.841 119.914 -0.026 0.000 2.811 287 V HA 0.160 4.279 4.120 -0.001 0.000 0.302 287 V C 0.105 176.113 176.094 -0.143 0.000 1.063 287 V CA -0.175 62.093 62.300 -0.055 0.000 1.088 287 V CB 0.992 32.715 31.823 -0.166 0.000 0.982 287 V HN 0.561 nan 8.190 nan 0.000 0.485 288 K N 2.800 123.143 120.400 -0.095 0.000 2.450 288 K HA 0.551 4.870 4.320 -0.001 0.000 0.257 288 K C -1.097 175.473 176.600 -0.050 0.000 0.953 288 K CA -0.288 55.908 56.287 -0.151 0.000 0.844 288 K CB 1.819 34.266 32.500 -0.089 0.000 1.103 288 K HN 0.442 nan 8.250 nan 0.000 0.429 289 V N 5.234 125.010 119.914 -0.230 0.000 2.383 289 V HA 0.509 4.628 4.120 -0.001 0.000 0.275 289 V C -0.593 175.430 176.094 -0.119 0.000 1.036 289 V CA -0.459 61.783 62.300 -0.096 0.000 0.889 289 V CB 0.133 31.821 31.823 -0.225 0.000 0.985 289 V HN 0.545 nan 8.190 nan 0.000 0.459 290 F N 2.293 122.269 119.950 0.043 0.000 2.588 290 F HA 0.502 5.028 4.527 -0.001 0.000 0.314 290 F C -0.130 175.756 175.800 0.142 0.000 1.069 290 F CA -0.877 57.162 58.000 0.066 0.000 0.931 290 F CB 1.998 41.010 39.000 0.019 0.000 1.260 290 F HN 0.515 nan 8.300 nan 0.000 0.465 291 H N 0.490 119.739 119.070 0.299 0.000 2.638 291 H HA 0.486 5.041 4.556 -0.001 0.000 0.303 291 H C 0.281 175.739 175.328 0.217 0.000 1.034 291 H CA -0.048 56.151 56.048 0.252 0.000 1.225 291 H CB 0.859 30.754 29.762 0.223 0.000 1.394 291 H HN 0.843 nan 8.280 nan 0.000 0.477 292 G N 3.619 112.374 108.800 -0.075 0.000 2.370 292 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.295 292 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.295 292 G C 0.737 175.707 174.900 0.117 0.000 1.045 292 G CA 0.334 45.403 45.100 -0.052 0.000 1.199 292 G HN 0.930 nan 8.290 nan 0.000 0.513 293 A N 0.516 123.364 122.820 0.047 0.000 2.259 293 A HA 0.450 4.769 4.320 -0.001 0.000 0.208 293 A C 1.783 179.220 177.584 -0.246 0.000 1.201 293 A CA 1.148 53.097 52.037 -0.147 0.000 0.824 293 A CB -0.608 18.137 19.000 -0.426 0.000 0.838 293 A HN 1.681 nan 8.150 nan 0.000 0.485 294 F N -2.266 117.488 119.950 -0.327 0.000 2.184 294 F HA -0.229 4.298 4.527 -0.001 0.000 0.301 294 F C 1.774 177.258 175.800 -0.527 0.000 1.076 294 F CA 1.323 59.114 58.000 -0.348 0.000 1.295 294 F CB -0.479 38.351 39.000 -0.283 0.000 1.026 294 F HN 0.153 nan 8.300 nan 0.000 0.494 295 M N 0.494 119.216 119.600 -1.463 0.000 2.534 295 M HA -0.010 4.470 4.480 -0.001 0.000 0.263 295 M C 1.529 176.880 176.300 -1.580 0.000 1.152 295 M CA 0.655 54.884 55.300 -1.786 0.000 1.145 295 M CB -0.825 30.355 32.600 -2.367 0.000 1.333 295 M HN 0.185 nan 8.290 nan 0.000 0.477 296 D N 1.031 120.843 120.400 -0.980 0.000 2.117 296 D HA -0.125 4.515 4.640 -0.001 0.000 0.197 296 D C 2.023 178.096 176.300 -0.378 0.000 0.987 296 D CA 1.146 54.884 54.000 -0.437 0.000 0.829 296 D CB 0.167 40.862 40.800 -0.174 0.000 0.961 296 D HN 0.217 nan 8.370 nan 0.000 0.460 297 I N 1.489 121.783 120.570 -0.460 0.000 2.208 297 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 297 I C 2.410 178.334 176.117 -0.323 0.000 1.097 297 I CA 0.798 61.894 61.300 -0.341 0.000 1.363 297 I CB -0.735 37.104 38.000 -0.269 0.000 1.051 297 I HN 0.016 nan 8.210 nan 0.000 0.413 298 I N -0.127 120.178 120.570 -0.443 0.000 2.094 298 I HA -0.262 3.908 4.170 -0.001 0.000 0.234 298 I C 2.590 178.488 176.117 -0.365 0.000 1.063 298 I CA 1.399 62.454 61.300 -0.407 0.000 1.328 298 I CB -1.514 36.128 38.000 -0.598 0.000 1.058 298 I HN 0.277 nan 8.210 nan 0.000 0.400 299 W N 1.397 122.441 121.300 -0.427 0.000 2.305 299 W HA -0.200 4.459 4.660 -0.001 0.000 0.308 299 W C 2.656 178.991 176.519 -0.307 0.000 1.226 299 W CA 0.701 57.822 57.345 -0.374 0.000 1.253 299 W CB -1.593 27.690 29.460 -0.296 0.000 1.146 299 W HN 0.195 nan 8.180 nan 0.000 0.507 300 L N 0.137 121.332 121.223 -0.047 0.000 2.012 300 L HA -0.281 4.058 4.340 -0.001 0.000 0.210 300 L C 2.831 179.553 176.870 -0.246 0.000 1.073 300 L CA 2.190 56.966 54.840 -0.107 0.000 0.748 300 L CB -0.992 41.018 42.059 -0.082 0.000 0.891 300 L HN 0.125 nan 8.230 nan 0.000 0.431 301 Q N 0.142 119.724 119.800 -0.364 0.000 2.020 301 Q HA -0.250 4.090 4.340 -0.001 0.000 0.198 301 Q C 2.260 178.137 176.000 -0.206 0.000 0.974 301 Q CA 1.203 56.753 55.803 -0.421 0.000 0.829 301 Q CB -0.529 27.947 28.738 -0.436 0.000 0.894 301 Q HN 0.368 nan 8.270 nan 0.000 0.433 302 R N 0.877 121.122 120.500 -0.425 0.000 2.103 302 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 302 R C 0.805 176.953 176.300 -0.253 0.000 1.142 302 R CA 2.299 58.014 56.100 -0.642 0.000 0.960 302 R CB -0.007 29.508 30.300 -1.308 0.000 0.858 302 R HN 0.349 nan 8.270 nan 0.000 0.439 303 D N -0.967 119.313 120.400 -0.200 0.000 2.379 303 D HA 0.075 4.715 4.640 -0.001 0.000 0.218 303 D C 1.229 177.455 176.300 -0.122 0.000 1.006 303 D CA 0.738 54.654 54.000 -0.140 0.000 0.893 303 D CB 0.448 41.167 40.800 -0.134 0.000 1.019 303 D HN 0.264 nan 8.370 nan 0.000 0.503 304 L N -0.999 120.156 121.223 -0.112 0.000 2.966 304 L HA 0.372 4.711 4.340 -0.001 0.000 0.262 304 L C 0.955 177.780 176.870 -0.075 0.000 1.165 304 L CA -0.051 54.732 54.840 -0.097 0.000 0.978 304 L CB 0.718 42.711 42.059 -0.110 0.000 1.337 304 L HN 0.007 nan 8.230 nan 0.000 0.563 305 G N 1.752 110.499 108.800 -0.087 0.000 2.338 305 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.296 305 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.296 305 G C -0.183 174.642 174.900 -0.125 0.000 1.040 305 G CA 0.194 45.265 45.100 -0.048 0.000 1.004 305 G HN 0.221 nan 8.290 nan 0.000 0.509 306 L N -0.786 120.232 121.223 -0.342 0.000 2.329 306 L HA 0.739 5.078 4.340 -0.001 0.000 0.279 306 L C 0.034 176.585 176.870 -0.531 0.000 1.014 306 L CA -1.259 53.408 54.840 -0.288 0.000 0.814 306 L CB 1.485 43.407 42.059 -0.228 0.000 1.257 306 L HN 0.178 nan 8.230 nan 0.000 0.424 307 Y N 1.306 121.647 120.300 0.068 0.000 2.630 307 Y HA 0.647 5.197 4.550 -0.001 0.000 0.337 307 Y C -0.280 175.647 175.900 0.045 0.000 1.051 307 Y CA -0.887 57.253 58.100 0.067 0.000 1.121 307 Y CB 2.227 40.748 38.460 0.103 0.000 1.299 307 Y HN 0.056 nan 8.280 nan 0.000 0.498 308 V N 2.360 122.383 119.914 0.182 0.000 2.482 308 V HA 0.463 4.582 4.120 -0.001 0.000 0.295 308 V C -1.233 174.873 176.094 0.020 0.000 1.026 308 V CA -0.816 61.541 62.300 0.095 0.000 0.856 308 V CB 1.514 33.353 31.823 0.027 0.000 1.001 308 V HN 0.495 nan 8.190 nan 0.000 0.424 309 V N 3.192 123.088 119.914 -0.029 0.000 2.378 309 V HA 0.856 4.975 4.120 -0.001 0.000 0.288 309 V C 0.750 176.824 176.094 -0.033 0.000 1.016 309 V CA 0.234 62.498 62.300 -0.059 0.000 0.840 309 V CB 1.173 32.937 31.823 -0.100 0.000 0.994 309 V HN 1.222 nan 8.190 nan 0.000 0.431 310 G N 4.130 112.923 108.800 -0.011 0.000 2.427 310 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.193 310 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.193 310 G C -0.832 174.214 174.900 0.242 0.000 1.086 310 G CA -0.054 45.122 45.100 0.127 0.000 0.818 310 G HN 0.832 nan 8.290 nan 0.000 0.490 311 L N 0.130 121.496 121.223 0.238 0.000 2.375 311 L HA 0.949 5.288 4.340 -0.001 0.000 0.271 311 L C -0.481 176.543 176.870 0.258 0.000 1.107 311 L CA -1.234 53.727 54.840 0.202 0.000 0.806 311 L CB 1.074 43.179 42.059 0.078 0.000 1.146 311 L HN 0.284 nan 8.230 nan 0.000 0.447 312 F N 4.064 124.057 119.950 0.070 0.000 2.579 312 F HA 0.364 4.890 4.527 -0.001 0.000 0.325 312 F C -0.898 174.957 175.800 0.092 0.000 1.162 312 F CA -0.680 57.343 58.000 0.039 0.000 0.946 312 F CB 1.083 40.058 39.000 -0.041 0.000 1.211 312 F HN 0.524 nan 8.300 nan 0.000 0.447 313 D N 4.154 124.442 120.400 -0.186 0.000 2.373 313 D HA 0.121 4.760 4.640 -0.001 0.000 0.227 313 D C 1.156 177.391 176.300 -0.108 0.000 1.091 313 D CA 0.057 54.046 54.000 -0.018 0.000 0.840 313 D CB 1.836 42.671 40.800 0.059 0.000 1.060 313 D HN 0.740 nan 8.370 nan 0.000 0.502 314 T N 1.497 116.128 114.554 0.129 0.000 2.929 314 T HA -0.234 4.115 4.350 -0.001 0.000 0.271 314 T C 1.800 176.496 174.700 -0.007 0.000 1.085 314 T CA 0.719 62.941 62.100 0.204 0.000 1.125 314 T CB -0.409 68.722 68.868 0.437 0.000 0.874 314 T HN 0.513 nan 8.240 nan 0.000 0.494 315 Y N 1.790 121.830 120.300 -0.434 0.000 2.184 315 Y HA -0.092 4.458 4.550 -0.001 0.000 0.290 315 Y C 2.569 178.251 175.900 -0.364 0.000 1.129 315 Y CA 1.402 59.169 58.100 -0.557 0.000 1.144 315 Y CB -0.594 37.403 38.460 -0.772 0.000 0.995 315 Y HN 0.263 nan 8.280 nan 0.000 0.513 316 H N -0.184 118.614 119.070 -0.454 0.000 2.491 316 H HA 0.020 4.575 4.556 -0.001 0.000 0.290 316 H C 2.220 177.285 175.328 -0.438 0.000 1.050 316 H CA 1.012 56.755 56.048 -0.508 0.000 1.309 316 H CB -0.322 29.260 29.762 -0.300 0.000 1.392 316 H HN 0.548 nan 8.280 nan 0.000 0.554 317 A N 0.312 122.980 122.820 -0.253 0.000 1.872 317 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 317 A C 2.664 180.174 177.584 -0.124 0.000 1.187 317 A CA 1.316 53.254 52.037 -0.166 0.000 0.614 317 A CB -0.438 18.527 19.000 -0.058 0.000 0.826 317 A HN 0.298 nan 8.150 nan 0.000 0.442 318 S N 0.184 115.814 115.700 -0.116 0.000 2.365 318 S HA -0.214 4.256 4.470 -0.001 0.000 0.225 318 S C 1.960 176.442 174.600 -0.197 0.000 1.039 318 S CA 1.814 60.009 58.200 -0.007 0.000 1.033 318 S CB -0.285 63.017 63.200 0.170 0.000 0.887 318 S HN 0.604 nan 8.310 nan 0.000 0.447 319 K N 1.317 121.337 120.400 -0.634 0.000 1.985 319 K HA -0.048 4.272 4.320 -0.001 0.000 0.210 319 K C 2.547 178.952 176.600 -0.324 0.000 1.047 319 K CA 1.234 57.038 56.287 -0.805 0.000 0.932 319 K CB -0.479 31.516 32.500 -0.842 0.000 0.716 319 K HN 0.334 nan 8.250 nan 0.000 0.439 320 A N 1.525 124.206 122.820 -0.232 0.000 1.917 320 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 320 A C 2.124 179.670 177.584 -0.062 0.000 1.182 320 A CA 1.623 53.588 52.037 -0.120 0.000 0.633 320 A CB -0.741 18.199 19.000 -0.101 0.000 0.819 320 A HN 0.251 nan 8.150 nan 0.000 0.448 321 I N -1.433 119.113 120.570 -0.040 0.000 2.394 321 I HA -0.028 4.142 4.170 -0.001 0.000 0.251 321 I C 1.661 177.803 176.117 0.041 0.000 1.136 321 I CA 1.044 62.355 61.300 0.019 0.000 1.425 321 I CB -0.287 37.749 38.000 0.060 0.000 1.079 321 I HN 0.550 nan 8.210 nan 0.000 0.425 322 G N 1.541 110.367 108.800 0.042 0.000 2.207 322 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 322 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 322 G C 0.039 175.031 174.900 0.153 0.000 1.053 322 G CA -0.488 44.667 45.100 0.093 0.000 0.764 322 G HN 0.204 nan 8.290 nan 0.000 0.495 323 L N 0.136 121.494 121.223 0.224 0.000 2.452 323 L HA 0.256 4.595 4.340 -0.001 0.000 0.267 323 L C 0.250 177.092 176.870 -0.046 0.000 1.188 323 L CA -1.561 53.379 54.840 0.167 0.000 0.821 323 L CB 0.459 42.697 42.059 0.297 0.000 1.102 323 L HN 0.014 nan 8.230 nan 0.000 0.470 324 P HA -0.161 nan 4.420 nan 0.000 0.217 324 P C 0.026 176.956 177.300 -0.617 0.000 1.151 324 P CA 1.598 64.502 63.100 -0.326 0.000 0.849 324 P CB 0.231 31.782 31.700 -0.248 0.000 0.787 325 R N -2.043 117.862 120.500 -0.992 0.000 2.837 325 R HA 0.409 4.749 4.340 -0.001 0.000 0.271 325 R C 0.001 175.891 176.300 -0.684 0.000 0.993 325 R CA -0.654 54.891 56.100 -0.924 0.000 0.931 325 R CB 1.057 30.874 30.300 -0.806 0.000 1.206 325 R HN 0.149 nan 8.270 nan 0.000 0.474 326 H N -0.919 118.157 119.070 0.010 0.000 2.581 326 H HA 0.123 4.678 4.556 -0.001 0.000 0.275 326 H C 0.248 175.852 175.328 0.461 0.000 1.126 326 H CA -0.341 55.824 56.048 0.195 0.000 1.097 326 H CB 0.874 30.684 29.762 0.081 0.000 1.626 326 H HN 0.531 nan 8.280 nan 0.000 0.565 327 S N 0.184 116.133 115.700 0.415 0.000 2.632 327 S HA 0.070 4.539 4.470 -0.001 0.000 0.271 327 S C 1.294 175.968 174.600 0.122 0.000 1.260 327 S CA -0.801 57.619 58.200 0.367 0.000 1.010 327 S CB 1.689 65.025 63.200 0.228 0.000 0.965 327 S HN 0.248 nan 8.310 nan 0.000 0.534 328 L N 2.171 123.201 121.223 -0.321 0.000 2.046 328 L HA 0.090 4.429 4.340 -0.001 0.000 0.208 328 L C 2.579 179.430 176.870 -0.031 0.000 1.077 328 L CA 2.407 56.975 54.840 -0.453 0.000 0.747 328 L CB -1.600 40.214 42.059 -0.409 0.000 0.896 328 L HN 0.947 nan 8.230 nan 0.000 0.432 329 A N -1.096 121.762 122.820 0.064 0.000 1.917 329 A HA -0.331 3.989 4.320 -0.001 0.000 0.219 329 A C 2.328 179.981 177.584 0.115 0.000 1.182 329 A CA 2.118 54.226 52.037 0.118 0.000 0.633 329 A CB -1.342 17.739 19.000 0.134 0.000 0.819 329 A HN 0.670 nan 8.150 nan 0.000 0.448 330 Y N 0.456 120.790 120.300 0.057 0.000 2.145 330 Y HA -0.174 4.375 4.550 -0.001 0.000 0.286 330 Y C 2.026 177.981 175.900 0.092 0.000 1.145 330 Y CA 1.870 60.006 58.100 0.060 0.000 1.148 330 Y CB -0.347 38.156 38.460 0.071 0.000 0.981 330 Y HN 0.225 nan 8.280 nan 0.000 0.507 331 L N -0.551 120.752 121.223 0.134 0.000 2.017 331 L HA -0.271 4.068 4.340 -0.001 0.000 0.208 331 L C 2.491 179.429 176.870 0.114 0.000 1.073 331 L CA 1.471 56.444 54.840 0.221 0.000 0.745 331 L CB -0.780 41.454 42.059 0.292 0.000 0.894 331 L HN 0.302 nan 8.230 nan 0.000 0.432 332 L N -0.442 120.803 121.223 0.037 0.000 2.083 332 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 332 L C 2.604 179.425 176.870 -0.081 0.000 1.083 332 L CA 1.398 56.215 54.840 -0.038 0.000 0.752 332 L CB -0.534 41.533 42.059 0.015 0.000 0.899 332 L HN 0.372 nan 8.230 nan 0.000 0.433 333 E N 0.544 120.681 120.200 -0.105 0.000 2.152 333 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 333 E C 1.582 178.029 176.600 -0.255 0.000 0.983 333 E CA 1.315 57.619 56.400 -0.160 0.000 0.818 333 E CB 0.168 29.772 29.700 -0.160 0.000 0.758 333 E HN 0.526 nan 8.360 nan 0.000 0.467 334 N N -1.371 117.084 118.700 -0.409 0.000 2.405 334 N HA 0.043 4.782 4.740 -0.001 0.000 0.175 334 N C 0.382 175.525 175.510 -0.612 0.000 1.051 334 N CA 0.450 53.149 53.050 -0.586 0.000 0.899 334 N CB 0.329 38.254 38.487 -0.937 0.000 1.000 334 N HN 0.085 nan 8.380 nan 0.000 0.451 335 F N -1.048 118.826 119.950 -0.126 0.000 2.706 335 F HA 0.518 5.045 4.527 -0.001 0.000 0.313 335 F C 1.063 176.834 175.800 -0.049 0.000 1.096 335 F CA -0.352 57.613 58.000 -0.059 0.000 1.219 335 F CB 0.790 39.778 39.000 -0.020 0.000 1.051 335 F HN -0.063 nan 8.300 nan 0.000 0.568 336 A N -0.684 122.148 122.820 0.020 0.000 2.665 336 A HA 0.257 4.576 4.320 -0.001 0.000 0.268 336 A C 0.309 177.812 177.584 -0.135 0.000 1.044 336 A CA -0.381 51.608 52.037 -0.080 0.000 0.993 336 A CB -0.736 18.046 19.000 -0.364 0.000 1.229 336 A HN 0.164 nan 8.150 nan 0.000 0.576 337 N N -0.423 118.222 118.700 -0.092 0.000 2.684 337 N HA -0.210 4.530 4.740 -0.001 0.000 0.284 337 N C -0.897 174.582 175.510 -0.051 0.000 1.067 337 N CA 1.323 54.327 53.050 -0.077 0.000 0.791 337 N CB -1.009 37.453 38.487 -0.042 0.000 0.934 337 N HN 0.600 nan 8.380 nan 0.000 0.566 338 F N 1.021 120.812 119.950 -0.265 0.000 2.671 338 F HA 0.410 4.936 4.527 -0.001 0.000 0.332 338 F C -0.637 175.063 175.800 -0.167 0.000 1.189 338 F CA -1.067 56.775 58.000 -0.263 0.000 0.988 338 F CB 0.955 39.662 39.000 -0.488 0.000 1.258 338 F HN -0.195 nan 8.300 nan 0.000 0.471 339 K N 4.053 124.132 120.400 -0.535 0.000 2.312 339 K HA 0.403 4.722 4.320 -0.001 0.000 0.287 339 K C 0.064 176.404 176.600 -0.432 0.000 1.062 339 K CA -0.069 56.013 56.287 -0.342 0.000 0.934 339 K CB 1.026 33.369 32.500 -0.262 0.000 1.027 339 K HN 0.579 nan 8.250 nan 0.000 0.478 340 T N 0.193 114.701 114.554 -0.076 0.000 2.849 340 T HA 0.383 4.732 4.350 -0.001 0.000 0.276 340 T C -0.267 174.484 174.700 0.085 0.000 0.971 340 T CA -0.853 61.317 62.100 0.116 0.000 0.949 340 T CB 1.192 70.222 68.868 0.268 0.000 1.093 340 T HN 0.386 nan 8.240 nan 0.000 0.545 341 S N -0.349 115.464 115.700 0.189 0.000 2.614 341 S HA 0.336 4.806 4.470 -0.001 0.000 0.288 341 S C 0.392 175.088 174.600 0.159 0.000 1.137 341 S CA -0.751 57.533 58.200 0.139 0.000 0.992 341 S CB 0.985 64.279 63.200 0.157 0.000 1.026 341 S HN 0.515 nan 8.310 nan 0.000 0.486 342 K N 2.974 123.420 120.400 0.076 0.000 2.487 342 K HA 0.104 4.424 4.320 -0.001 0.000 0.192 342 K C 1.526 178.126 176.600 0.001 0.000 1.027 342 K CA 0.188 56.525 56.287 0.083 0.000 1.054 342 K CB -0.030 32.509 32.500 0.065 0.000 0.824 342 K HN 0.637 nan 8.250 nan 0.000 0.510 343 K N -0.054 120.247 120.400 -0.166 0.000 2.360 343 K HA -0.138 4.181 4.320 -0.001 0.000 0.201 343 K C 0.355 176.635 176.600 -0.535 0.000 1.046 343 K CA 1.158 57.200 56.287 -0.409 0.000 0.945 343 K CB 0.094 32.215 32.500 -0.631 0.000 0.750 343 K HN 0.065 nan 8.250 nan 0.000 0.464 344 Y N -0.587 119.795 120.300 0.136 0.000 2.607 344 Y HA 0.178 4.727 4.550 -0.001 0.000 0.266 344 Y C 0.560 176.685 175.900 0.374 0.000 1.178 344 Y CA -0.318 57.893 58.100 0.186 0.000 1.226 344 Y CB 0.731 39.361 38.460 0.282 0.000 1.144 344 Y HN -0.024 nan 8.280 nan 0.000 0.528 345 Q N 0.050 120.048 119.800 0.330 0.000 2.188 345 Q HA 0.241 4.581 4.340 -0.001 0.000 0.212 345 Q C 0.806 176.950 176.000 0.240 0.000 0.846 345 Q CA 0.163 56.166 55.803 0.334 0.000 0.989 345 Q CB 0.636 29.523 28.738 0.247 0.000 1.114 345 Q HN 0.452 nan 8.270 nan 0.000 0.488 346 L N -1.961 119.367 121.223 0.176 0.000 3.515 346 L HA 0.581 4.921 4.340 -0.001 0.000 0.322 346 L C -0.079 176.821 176.870 0.050 0.000 1.225 346 L CA -0.074 54.822 54.840 0.093 0.000 1.104 346 L CB 0.239 42.312 42.059 0.024 0.000 1.506 346 L HN -0.039 nan 8.230 nan 0.000 0.624 347 A N -0.098 122.752 122.820 0.051 0.000 2.346 347 A HA 0.351 4.670 4.320 -0.001 0.000 0.252 347 A C -0.373 177.112 177.584 -0.164 0.000 1.089 347 A CA 0.107 52.069 52.037 -0.125 0.000 0.797 347 A CB 0.013 18.849 19.000 -0.273 0.000 1.047 347 A HN 0.301 nan 8.150 nan 0.000 0.494 348 D N 0.731 120.986 120.400 -0.243 0.000 2.485 348 D HA 0.245 4.885 4.640 -0.001 0.000 0.221 348 D C -0.074 176.079 176.300 -0.244 0.000 1.112 348 D CA -0.372 53.512 54.000 -0.193 0.000 0.911 348 D CB -0.186 40.506 40.800 -0.180 0.000 1.019 348 D HN 0.482 nan 8.370 nan 0.000 0.516 349 W N 2.447 123.732 121.300 -0.025 0.000 2.982 349 W HA 0.058 4.717 4.660 -0.001 0.000 0.239 349 W C 1.859 178.361 176.519 -0.029 0.000 1.303 349 W CA -0.208 57.139 57.345 0.003 0.000 1.448 349 W CB 0.097 29.577 29.460 0.035 0.000 1.133 349 W HN 0.305 nan 8.180 nan 0.000 0.698 350 R N 0.093 120.599 120.500 0.010 0.000 2.140 350 R HA 0.076 4.416 4.340 -0.001 0.000 0.213 350 R C 0.844 177.142 176.300 -0.002 0.000 1.059 350 R CA 0.162 56.249 56.100 -0.021 0.000 1.000 350 R CB -0.274 29.919 30.300 -0.178 0.000 0.910 350 R HN 0.131 nan 8.270 nan 0.000 0.455 351 I N 2.670 123.212 120.570 -0.046 0.000 2.845 351 I HA -0.121 4.048 4.170 -0.001 0.000 0.296 351 I C 0.263 176.373 176.117 -0.012 0.000 1.216 351 I CA 0.789 62.060 61.300 -0.049 0.000 1.438 351 I CB 0.132 38.078 38.000 -0.090 0.000 1.342 351 I HN -0.025 nan 8.210 nan 0.000 0.577 352 R N 5.580 126.064 120.500 -0.027 0.000 2.575 352 R HA 0.549 4.888 4.340 -0.001 0.000 0.293 352 R C -2.280 173.972 176.300 -0.081 0.000 0.983 352 R CA -1.716 54.357 56.100 -0.044 0.000 0.887 352 R CB 1.218 31.518 30.300 0.001 0.000 1.184 352 R HN 0.416 nan 8.270 nan 0.000 0.445 353 P HA 0.364 nan 4.420 nan 0.000 0.277 353 P C -0.265 176.932 177.300 -0.171 0.000 1.271 353 P CA -0.720 62.250 63.100 -0.217 0.000 0.795 353 P CB 0.615 32.166 31.700 -0.248 0.000 1.101 354 L N 0.158 121.254 121.223 -0.213 0.000 2.371 354 L HA 0.247 4.587 4.340 -0.001 0.000 0.272 354 L C 0.791 177.590 176.870 -0.117 0.000 1.124 354 L CA -0.572 54.203 54.840 -0.110 0.000 0.816 354 L CB 0.804 42.866 42.059 0.006 0.000 1.129 354 L HN 0.503 nan 8.230 nan 0.000 0.448 355 S N 1.807 117.438 115.700 -0.114 0.000 2.564 355 S HA 0.131 4.600 4.470 -0.001 0.000 0.278 355 S C 0.867 175.423 174.600 -0.074 0.000 1.333 355 S CA -0.674 57.471 58.200 -0.091 0.000 1.048 355 S CB 1.087 64.238 63.200 -0.081 0.000 0.900 355 S HN 0.634 nan 8.310 nan 0.000 0.505 356 K N 2.556 122.930 120.400 -0.043 0.000 2.032 356 K HA -0.136 4.184 4.320 -0.001 0.000 0.218 356 K C -0.662 175.935 176.600 -0.006 0.000 1.054 356 K CA 1.852 58.134 56.287 -0.007 0.000 0.941 356 K CB -1.680 30.825 32.500 0.009 0.000 0.720 356 K HN 0.607 nan 8.250 nan 0.000 0.449 357 P HA -0.194 nan 4.420 nan 0.000 0.217 357 P C 1.334 178.448 177.300 -0.309 0.000 1.148 357 P CA 1.709 64.775 63.100 -0.057 0.000 0.828 357 P CB -0.048 31.679 31.700 0.045 0.000 0.783 358 M N -1.226 118.162 119.600 -0.353 0.000 2.193 358 M HA -0.058 4.422 4.480 -0.001 0.000 0.265 358 M C 2.140 178.399 176.300 -0.069 0.000 1.071 358 M CA 1.719 56.715 55.300 -0.507 0.000 1.140 358 M CB -0.915 31.402 32.600 -0.471 0.000 1.369 358 M HN -0.074 nan 8.290 nan 0.000 0.423 359 T N 0.891 115.464 114.554 0.031 0.000 2.746 359 T HA -0.085 4.265 4.350 -0.001 0.000 0.267 359 T C 1.846 176.663 174.700 0.195 0.000 1.039 359 T CA 1.493 63.691 62.100 0.162 0.000 1.142 359 T CB -0.280 68.656 68.868 0.113 0.000 0.866 359 T HN 0.466 nan 8.240 nan 0.000 0.444 360 A N 1.549 124.483 122.820 0.191 0.000 1.877 360 A HA 0.125 4.445 4.320 -0.001 0.000 0.216 360 A C 2.665 180.481 177.584 0.385 0.000 1.186 360 A CA 1.888 54.145 52.037 0.367 0.000 0.620 360 A CB -1.183 18.009 19.000 0.320 0.000 0.822 360 A HN 0.502 nan 8.150 nan 0.000 0.443 361 A N -0.183 122.776 122.820 0.233 0.000 1.908 361 A HA 0.115 4.434 4.320 -0.001 0.000 0.218 361 A C 2.507 180.276 177.584 0.309 0.000 1.181 361 A CA 2.286 54.498 52.037 0.291 0.000 0.627 361 A CB -1.016 18.073 19.000 0.148 0.000 0.818 361 A HN 1.069 nan 8.150 nan 0.000 0.445 362 A N -0.451 122.552 122.820 0.304 0.000 1.873 362 A HA -0.147 4.172 4.320 -0.001 0.000 0.215 362 A C 2.264 179.923 177.584 0.126 0.000 1.186 362 A CA 1.679 53.820 52.037 0.173 0.000 0.616 362 A CB -0.524 18.587 19.000 0.184 0.000 0.823 362 A HN 0.546 nan 8.150 nan 0.000 0.442 363 R N -0.246 120.340 120.500 0.144 0.000 2.105 363 R HA -0.120 4.219 4.340 -0.001 0.000 0.239 363 R C 2.116 178.475 176.300 0.098 0.000 1.135 363 R CA 1.410 57.528 56.100 0.031 0.000 0.967 363 R CB -0.392 29.832 30.300 -0.126 0.000 0.861 363 R HN 0.430 nan 8.270 nan 0.000 0.442 364 A N 0.600 123.593 122.820 0.287 0.000 2.178 364 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 364 A C 1.215 178.911 177.584 0.186 0.000 1.157 364 A CA 1.524 53.713 52.037 0.254 0.000 0.689 364 A CB -0.188 18.821 19.000 0.015 0.000 0.787 364 A HN 0.350 nan 8.150 nan 0.000 0.465 365 D N -1.055 119.435 120.400 0.149 0.000 2.323 365 D HA -0.037 4.602 4.640 -0.001 0.000 0.209 365 D C 1.850 178.205 176.300 0.093 0.000 0.973 365 D CA 1.785 55.856 54.000 0.120 0.000 0.874 365 D CB 0.112 40.965 40.800 0.088 0.000 0.930 365 D HN 0.634 nan 8.370 nan 0.000 0.521 366 T N -3.853 110.740 114.554 0.064 0.000 2.986 366 T HA -0.030 4.319 4.350 -0.001 0.000 0.264 366 T C 1.578 176.268 174.700 -0.017 0.000 0.964 366 T CA -0.266 61.837 62.100 0.006 0.000 0.895 366 T CB -0.126 68.706 68.868 -0.061 0.000 1.163 366 T HN 0.113 nan 8.240 nan 0.000 0.517 367 H N 0.577 119.564 119.070 -0.138 0.000 2.421 367 H HA 0.047 4.603 4.556 -0.001 0.000 0.298 367 H C 0.558 175.663 175.328 -0.371 0.000 1.087 367 H CA 1.291 57.132 56.048 -0.345 0.000 1.330 367 H CB -0.127 29.295 29.762 -0.567 0.000 1.388 367 H HN 0.530 nan 8.280 nan 0.000 0.526 368 F N -0.826 119.090 119.950 -0.056 0.000 2.682 368 F HA 0.086 4.613 4.527 -0.001 0.000 0.308 368 F C 1.872 177.656 175.800 -0.026 0.000 1.093 368 F CA -0.338 57.626 58.000 -0.060 0.000 1.244 368 F CB 0.156 39.179 39.000 0.037 0.000 1.052 368 F HN 0.038 nan 8.300 nan 0.000 0.573 369 L N 0.374 121.682 121.223 0.142 0.000 2.141 369 L HA -0.075 4.264 4.340 -0.001 0.000 0.209 369 L C 1.984 178.913 176.870 0.097 0.000 1.094 369 L CA 1.714 56.625 54.840 0.118 0.000 0.763 369 L CB -0.516 41.592 42.059 0.080 0.000 0.908 369 L HN 0.171 nan 8.230 nan 0.000 0.437 370 L N -0.576 120.670 121.223 0.038 0.000 2.201 370 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 370 L C 2.336 179.265 176.870 0.099 0.000 1.105 370 L CA 1.265 56.152 54.840 0.078 0.000 0.775 370 L CB -0.728 41.331 42.059 0.000 0.000 0.913 370 L HN 0.492 nan 8.230 nan 0.000 0.440 371 N N 1.213 119.940 118.700 0.045 0.000 2.173 371 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 371 N C 1.941 177.437 175.510 -0.024 0.000 1.025 371 N CA 1.093 54.151 53.050 0.013 0.000 0.852 371 N CB 0.087 38.603 38.487 0.047 0.000 0.998 371 N HN 0.275 nan 8.380 nan 0.000 0.427 372 I N 0.694 121.272 120.570 0.013 0.000 2.264 372 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 372 I C 2.365 178.439 176.117 -0.071 0.000 1.111 372 I CA 1.032 62.282 61.300 -0.082 0.000 1.382 372 I CB -0.419 37.594 38.000 0.021 0.000 1.060 372 I HN 0.211 nan 8.210 nan 0.000 0.418 373 Y N 2.057 122.296 120.300 -0.102 0.000 2.145 373 Y HA -0.301 4.248 4.550 -0.001 0.000 0.286 373 Y C 2.164 177.911 175.900 -0.256 0.000 1.145 373 Y CA 1.600 59.592 58.100 -0.180 0.000 1.148 373 Y CB -0.640 37.681 38.460 -0.232 0.000 0.981 373 Y HN 0.200 nan 8.280 nan 0.000 0.507 374 D N 0.295 120.366 120.400 -0.549 0.000 2.103 374 D HA -0.239 4.400 4.640 -0.001 0.000 0.190 374 D C 2.124 178.182 176.300 -0.403 0.000 0.997 374 D CA 2.043 55.698 54.000 -0.575 0.000 0.833 374 D CB -0.503 40.126 40.800 -0.285 0.000 0.961 374 D HN 0.576 nan 8.370 nan 0.000 0.447 375 Q N -0.019 119.614 119.800 -0.279 0.000 2.135 375 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 375 Q C 2.578 178.450 176.000 -0.214 0.000 0.981 375 Q CA 0.790 56.456 55.803 -0.229 0.000 0.856 375 Q CB -0.076 28.502 28.738 -0.266 0.000 0.902 375 Q HN 0.347 nan 8.270 nan 0.000 0.425 376 L N -0.033 121.059 121.223 -0.218 0.000 2.044 376 L HA -0.127 4.212 4.340 -0.001 0.000 0.205 376 L C 2.688 179.546 176.870 -0.019 0.000 1.075 376 L CA 0.920 55.717 54.840 -0.071 0.000 0.747 376 L CB -0.497 41.605 42.059 0.072 0.000 0.903 376 L HN 0.187 nan 8.230 nan 0.000 0.435 377 R N 0.641 121.042 120.500 -0.165 0.000 2.083 377 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 377 R C 2.056 178.278 176.300 -0.130 0.000 1.137 377 R CA 1.984 57.979 56.100 -0.175 0.000 0.951 377 R CB -0.207 29.712 30.300 -0.636 0.000 0.851 377 R HN 0.368 nan 8.270 nan 0.000 0.434 378 N N 0.917 119.509 118.700 -0.180 0.000 2.120 378 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 378 N C 1.609 177.083 175.510 -0.059 0.000 1.024 378 N CA 1.348 54.328 53.050 -0.116 0.000 0.852 378 N CB -0.274 38.140 38.487 -0.121 0.000 1.003 378 N HN 0.147 nan 8.380 nan 0.000 0.424 379 K N 1.314 121.686 120.400 -0.046 0.000 2.057 379 K HA 0.081 4.400 4.320 -0.001 0.000 0.206 379 K C 1.953 178.553 176.600 -0.000 0.000 1.050 379 K CA 0.810 57.090 56.287 -0.011 0.000 0.935 379 K CB -0.527 31.976 32.500 0.006 0.000 0.715 379 K HN 0.132 nan 8.250 nan 0.000 0.439 380 L N 0.159 121.387 121.223 0.009 0.000 2.046 380 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 380 L C 2.385 179.258 176.870 0.005 0.000 1.077 380 L CA 1.273 56.124 54.840 0.019 0.000 0.747 380 L CB -0.359 41.735 42.059 0.058 0.000 0.896 380 L HN 0.181 nan 8.230 nan 0.000 0.432 381 I N -0.262 120.304 120.570 -0.006 0.000 2.142 381 I HA -0.317 3.853 4.170 -0.001 0.000 0.240 381 I C 2.588 178.697 176.117 -0.013 0.000 1.078 381 I CA 1.441 62.732 61.300 -0.014 0.000 1.343 381 I CB -0.325 37.657 38.000 -0.030 0.000 1.046 381 I HN 0.333 nan 8.210 nan 0.000 0.405 382 E N 0.765 120.956 120.200 -0.014 0.000 2.333 382 E HA -0.235 4.114 4.350 -0.001 0.000 0.200 382 E C 1.428 178.026 176.600 -0.004 0.000 1.010 382 E CA 1.522 57.917 56.400 -0.009 0.000 0.841 382 E CB 0.096 29.792 29.700 -0.008 0.000 0.757 382 E HN 0.541 nan 8.360 nan 0.000 0.508 383 S N -0.919 114.779 115.700 -0.003 0.000 2.730 383 S HA 0.114 4.583 4.470 -0.001 0.000 0.244 383 S C 0.201 174.798 174.600 -0.005 0.000 1.022 383 S CA -0.059 58.140 58.200 -0.002 0.000 1.014 383 S CB -0.122 63.080 63.200 0.003 0.000 0.963 383 S HN 0.399 nan 8.310 nan 0.000 0.540 384 N N 1.397 120.092 118.700 -0.007 0.000 2.727 384 N HA -0.152 4.587 4.740 -0.001 0.000 0.251 384 N C -0.126 175.377 175.510 -0.013 0.000 1.040 384 N CA 0.720 53.764 53.050 -0.010 0.000 0.712 384 N CB -0.531 37.949 38.487 -0.011 0.000 0.912 384 N HN 0.588 nan 8.380 nan 0.000 0.545 385 K N -0.149 120.244 120.400 -0.011 0.000 2.517 385 K HA 0.070 4.390 4.320 -0.001 0.000 0.210 385 K C 1.318 177.907 176.600 -0.018 0.000 1.166 385 K CA -0.389 55.888 56.287 -0.017 0.000 1.030 385 K CB 0.370 32.859 32.500 -0.018 0.000 0.974 385 K HN 0.117 nan 8.250 nan 0.000 0.585 386 L N 1.953 123.172 121.223 -0.007 0.000 1.994 386 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 386 L C 2.234 179.090 176.870 -0.023 0.000 1.071 386 L CA 2.150 56.989 54.840 -0.000 0.000 0.745 386 L CB -0.606 41.462 42.059 0.014 0.000 0.892 386 L HN 0.171 nan 8.230 nan 0.000 0.431 387 A N -0.405 122.404 122.820 -0.017 0.000 1.958 387 A HA -0.215 4.105 4.320 -0.001 0.000 0.221 387 A C 2.337 179.931 177.584 0.017 0.000 1.178 387 A CA 1.992 54.025 52.037 -0.007 0.000 0.642 387 A CB -1.747 17.245 19.000 -0.014 0.000 0.816 387 A HN 0.600 nan 8.150 nan 0.000 0.453 388 G N -0.998 107.804 108.800 0.002 0.000 2.418 388 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.217 388 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.217 388 G C 1.499 176.397 174.900 -0.003 0.000 1.158 388 G CA 1.182 46.301 45.100 0.032 0.000 0.771 388 G HN 0.351 nan 8.290 nan 0.000 0.545 389 V N 0.931 120.797 119.914 -0.080 0.000 2.379 389 V HA -0.046 4.073 4.120 -0.001 0.000 0.245 389 V C 2.876 178.841 176.094 -0.215 0.000 1.044 389 V CA 1.078 63.265 62.300 -0.188 0.000 1.036 389 V CB -0.298 31.373 31.823 -0.253 0.000 0.664 389 V HN 0.321 nan 8.190 nan 0.000 0.453 390 L N -1.029 120.111 121.223 -0.138 0.000 2.083 390 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 390 L C 2.535 179.417 176.870 0.020 0.000 1.083 390 L CA 2.053 56.826 54.840 -0.112 0.000 0.752 390 L CB -0.784 41.160 42.059 -0.192 0.000 0.899 390 L HN 0.453 nan 8.230 nan 0.000 0.433 391 Y N 1.337 121.591 120.300 -0.078 0.000 2.145 391 Y HA -0.230 4.320 4.550 -0.001 0.000 0.286 391 Y C 2.598 178.418 175.900 -0.134 0.000 1.145 391 Y CA 1.454 59.512 58.100 -0.071 0.000 1.148 391 Y CB -0.211 38.203 38.460 -0.078 0.000 0.981 391 Y HN 0.121 nan 8.280 nan 0.000 0.507 392 E N -0.007 119.916 120.200 -0.461 0.000 2.085 392 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 392 E C 2.337 178.608 176.600 -0.548 0.000 0.994 392 E CA 1.549 57.522 56.400 -0.712 0.000 0.801 392 E CB -0.357 28.825 29.700 -0.863 0.000 0.743 392 E HN 0.513 nan 8.360 nan 0.000 0.453 393 S N 0.835 116.338 115.700 -0.328 0.000 2.368 393 S HA -0.106 4.363 4.470 -0.001 0.000 0.225 393 S C 1.924 176.466 174.600 -0.096 0.000 1.030 393 S CA 0.766 58.874 58.200 -0.154 0.000 0.999 393 S CB -0.177 62.965 63.200 -0.095 0.000 0.844 393 S HN 0.219 nan 8.310 nan 0.000 0.459 394 R N 1.286 121.745 120.500 -0.067 0.000 2.105 394 R HA -0.031 4.309 4.340 -0.001 0.000 0.239 394 R C 1.874 178.120 176.300 -0.090 0.000 1.135 394 R CA 1.260 57.342 56.100 -0.030 0.000 0.967 394 R CB -0.346 29.967 30.300 0.020 0.000 0.861 394 R HN 0.349 nan 8.270 nan 0.000 0.442 395 N N 0.050 118.628 118.700 -0.204 0.000 2.216 395 N HA -0.097 4.642 4.740 -0.001 0.000 0.183 395 N C 1.799 177.253 175.510 -0.093 0.000 1.017 395 N CA 0.844 53.786 53.050 -0.179 0.000 0.861 395 N CB -0.151 38.142 38.487 -0.323 0.000 0.986 395 N HN -0.002 nan 8.380 nan 0.000 0.428 396 V N 1.509 121.361 119.914 -0.103 0.000 2.490 396 V HA -0.168 3.952 4.120 -0.001 0.000 0.250 396 V C 2.284 178.358 176.094 -0.034 0.000 1.061 396 V CA 1.730 64.007 62.300 -0.038 0.000 1.064 396 V CB -0.777 31.046 31.823 -0.001 0.000 0.670 396 V HN 0.284 nan 8.190 nan 0.000 0.461 397 A N -0.746 122.060 122.820 -0.025 0.000 1.968 397 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 397 A C 2.244 179.952 177.584 0.206 0.000 1.169 397 A CA 1.397 53.453 52.037 0.032 0.000 0.638 397 A CB -0.316 18.694 19.000 0.017 0.000 0.812 397 A HN 0.495 nan 8.150 nan 0.000 0.446 398 K N -0.197 120.291 120.400 0.148 0.000 2.366 398 K HA 0.032 4.351 4.320 -0.001 0.000 0.198 398 K C 0.328 177.151 176.600 0.372 0.000 1.044 398 K CA -0.068 56.372 56.287 0.254 0.000 0.973 398 K CB 0.000 32.545 32.500 0.075 0.000 0.767 398 K HN 0.413 nan 8.250 nan 0.000 0.475 399 R N 1.317 121.919 120.500 0.169 0.000 2.619 399 R HA -0.051 4.289 4.340 -0.001 0.000 0.268 399 R C 0.181 176.528 176.300 0.079 0.000 0.990 399 R CA 0.557 56.718 56.100 0.100 0.000 1.092 399 R CB 0.259 30.578 30.300 0.032 0.000 0.935 399 R HN 0.079 nan 8.270 nan 0.000 0.415 400 R N 2.164 122.704 120.500 0.067 0.000 2.740 400 R HA 0.268 4.608 4.340 -0.001 0.000 0.282 400 R C -1.384 174.950 176.300 0.056 0.000 0.969 400 R CA -0.716 55.411 56.100 0.045 0.000 0.918 400 R CB 1.013 31.358 30.300 0.074 0.000 1.175 400 R HN 0.460 nan 8.270 nan 0.000 0.464 401 F N 2.777 122.653 119.950 -0.123 0.000 2.410 401 F HA 0.404 4.930 4.527 -0.001 0.000 0.349 401 F C -0.711 174.922 175.800 -0.279 0.000 1.117 401 F CA -0.288 57.558 58.000 -0.256 0.000 1.104 401 F CB 1.253 39.926 39.000 -0.544 0.000 1.122 401 F HN 0.535 nan 8.300 nan 0.000 0.483 402 E N 4.453 123.993 120.200 -1.101 0.000 2.314 402 E HA 0.321 4.670 4.350 -0.001 0.000 0.272 402 E C -1.727 174.299 176.600 -0.956 0.000 0.884 402 E CA -0.674 55.230 56.400 -0.826 0.000 0.753 402 E CB 0.885 30.395 29.700 -0.317 0.000 1.213 402 E HN 0.455 nan 8.360 nan 0.000 0.432 403 Y N 1.988 122.001 120.300 -0.479 0.000 2.578 403 Y HA 0.015 4.564 4.550 -0.001 0.000 0.339 403 Y C 2.035 177.799 175.900 -0.227 0.000 1.231 403 Y CA 0.818 58.736 58.100 -0.304 0.000 1.461 403 Y CB 0.783 39.216 38.460 -0.044 0.000 1.323 403 Y HN 0.697 nan 8.280 nan 0.000 0.590 404 S N 1.906 117.619 115.700 0.022 0.000 2.372 404 S HA -0.322 4.147 4.470 -0.001 0.000 0.227 404 S C 2.246 176.779 174.600 -0.111 0.000 1.044 404 S CA 2.134 60.301 58.200 -0.054 0.000 1.050 404 S CB -0.259 62.949 63.200 0.013 0.000 0.901 404 S HN 0.791 nan 8.310 nan 0.000 0.447 405 K N -0.700 119.587 120.400 -0.189 0.000 2.089 405 K HA -0.166 4.154 4.320 -0.001 0.000 0.210 405 K C 0.476 176.844 176.600 -0.387 0.000 1.048 405 K CA 1.781 57.835 56.287 -0.387 0.000 0.926 405 K CB -0.249 31.841 32.500 -0.683 0.000 0.714 405 K HN 0.569 nan 8.250 nan 0.000 0.448 406 Y N 1.314 121.638 120.300 0.041 0.000 2.746 406 Y HA 0.187 4.737 4.550 -0.001 0.000 0.312 406 Y C -0.144 175.731 175.900 -0.041 0.000 1.117 406 Y CA -0.735 57.376 58.100 0.018 0.000 1.324 406 Y CB -0.328 38.167 38.460 0.058 0.000 1.173 406 Y HN 0.052 nan 8.280 nan 0.000 0.529 407 R N 1.081 121.582 120.500 0.002 0.000 2.490 407 R HA 0.396 4.736 4.340 -0.001 0.000 0.278 407 R C -2.742 173.533 176.300 -0.041 0.000 1.069 407 R CA -1.715 54.347 56.100 -0.064 0.000 1.080 407 R CB -0.069 30.164 30.300 -0.112 0.000 1.030 407 R HN -0.054 nan 8.270 nan 0.000 0.491 408 P HA -0.058 nan 4.420 nan 0.000 0.267 408 P C 0.603 177.883 177.300 -0.034 0.000 1.200 408 P CA -0.036 63.039 63.100 -0.041 0.000 0.772 408 P CB 0.720 32.385 31.700 -0.058 0.000 0.855 409 L N 1.394 122.606 121.223 -0.018 0.000 2.012 409 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 409 L C 1.240 178.096 176.870 -0.024 0.000 1.073 409 L CA 1.699 56.526 54.840 -0.022 0.000 0.748 409 L CB -1.050 41.002 42.059 -0.011 0.000 0.891 409 L HN 0.399 nan 8.230 nan 0.000 0.431 410 T N 2.292 116.837 114.554 -0.016 0.000 2.891 410 T HA 0.235 4.585 4.350 -0.001 0.000 0.315 410 T C -2.168 172.523 174.700 -0.015 0.000 1.054 410 T CA -1.116 60.977 62.100 -0.011 0.000 0.958 410 T CB 0.594 69.460 68.868 -0.003 0.000 1.008 410 T HN 0.093 nan 8.240 nan 0.000 0.521 411 P HA 0.154 nan 4.420 nan 0.000 0.263 411 P C -0.279 177.020 177.300 -0.002 0.000 1.195 411 P CA 0.021 63.110 63.100 -0.018 0.000 0.762 411 P CB 0.762 32.451 31.700 -0.017 0.000 0.799 412 S N 1.138 116.839 115.700 0.002 0.000 2.903 412 S HA 0.413 4.882 4.470 -0.001 0.000 0.314 412 S C 0.784 175.401 174.600 0.029 0.000 1.177 412 S CA -0.058 58.149 58.200 0.013 0.000 0.859 412 S CB 0.702 63.906 63.200 0.007 0.000 1.265 412 S HN 0.371 nan 8.310 nan 0.000 0.584 413 S N -0.836 114.879 115.700 0.025 0.000 2.577 413 S HA 0.282 4.752 4.470 -0.001 0.000 0.219 413 S C 0.547 175.168 174.600 0.035 0.000 0.962 413 S CA 0.005 58.227 58.200 0.036 0.000 0.921 413 S CB -0.343 62.862 63.200 0.009 0.000 0.789 413 S HN 0.625 nan 8.310 nan 0.000 0.497 414 E N 0.809 121.024 120.200 0.026 0.000 2.276 414 E HA 0.254 4.604 4.350 -0.001 0.000 0.193 414 E C -0.218 176.401 176.600 0.031 0.000 0.983 414 E CA 0.278 56.695 56.400 0.028 0.000 0.861 414 E CB 0.579 30.291 29.700 0.019 0.000 0.817 414 E HN 0.373 nan 8.360 nan 0.000 0.485 415 V N 0.768 120.692 119.914 0.017 0.000 2.656 415 V HA 0.299 4.418 4.120 -0.001 0.000 0.307 415 V C -1.475 174.639 176.094 0.033 0.000 1.051 415 V CA -1.109 61.186 62.300 -0.008 0.000 0.893 415 V CB 1.589 33.359 31.823 -0.088 0.000 0.999 415 V HN 0.048 nan 8.190 nan 0.000 0.426 416 Y N 2.993 123.246 120.300 -0.078 0.000 2.328 416 Y HA 0.708 5.258 4.550 -0.001 0.000 0.337 416 Y C 0.031 175.865 175.900 -0.110 0.000 0.966 416 Y CA -0.287 57.780 58.100 -0.056 0.000 1.136 416 Y CB 1.862 40.305 38.460 -0.029 0.000 1.170 416 Y HN 0.621 nan 8.280 nan 0.000 0.470 417 S N 7.816 122.966 115.700 -0.917 0.000 2.500 417 S HA 0.463 4.932 4.470 -0.001 0.000 0.301 417 S C -2.839 171.255 174.600 -0.843 0.000 1.092 417 S CA -1.511 56.256 58.200 -0.722 0.000 1.030 417 S CB 1.686 64.665 63.200 -0.367 0.000 1.031 417 S HN 0.545 nan 8.310 nan 0.000 0.483 418 P HA 0.033 nan 4.420 nan 0.000 0.261 418 P C -1.002 176.259 177.300 -0.065 0.000 1.158 418 P CA 0.642 63.691 63.100 -0.084 0.000 0.758 418 P CB 0.068 31.881 31.700 0.187 0.000 0.763 419 I N 2.806 123.410 120.570 0.057 0.000 2.404 419 I HA 0.196 4.365 4.170 -0.001 0.000 0.293 419 I C 0.844 177.038 176.117 0.128 0.000 0.992 419 I CA -0.743 60.614 61.300 0.095 0.000 1.149 419 I CB 1.350 39.448 38.000 0.162 0.000 1.315 419 I HN 0.211 nan 8.210 nan 0.000 0.446 420 E N 5.744 126.019 120.200 0.127 0.000 2.290 420 E HA 0.088 4.438 4.350 -0.001 0.000 0.277 420 E C -0.159 176.540 176.600 0.165 0.000 1.035 420 E CA -0.162 56.325 56.400 0.146 0.000 0.873 420 E CB 0.982 30.792 29.700 0.184 0.000 1.029 420 E HN 0.438 nan 8.360 nan 0.000 0.419 421 K N 2.348 122.840 120.400 0.155 0.000 2.551 421 K HA 0.071 4.390 4.320 -0.001 0.000 0.204 421 K C 0.278 176.982 176.600 0.174 0.000 1.033 421 K CA 0.316 56.700 56.287 0.162 0.000 1.187 421 K CB 0.421 33.009 32.500 0.147 0.000 0.900 421 K HN 0.434 nan 8.250 nan 0.000 0.499 422 E N -0.388 119.936 120.200 0.207 0.000 4.039 422 E HA 0.260 4.610 4.350 -0.001 0.000 0.144 422 E C -0.568 176.258 176.600 0.376 0.000 1.036 422 E CA -0.729 55.812 56.400 0.236 0.000 0.882 422 E CB 0.727 30.527 29.700 0.166 0.000 1.874 422 E HN -0.100 nan 8.360 nan 0.000 0.392 423 S N 2.291 118.250 115.700 0.432 0.000 2.579 423 S HA 0.193 4.662 4.470 -0.001 0.000 0.275 423 S C -2.392 172.455 174.600 0.412 0.000 1.345 423 S CA -0.915 57.630 58.200 0.574 0.000 1.031 423 S CB 0.211 63.786 63.200 0.624 0.000 0.892 423 S HN 0.161 nan 8.310 nan 0.000 0.529 424 P HA -0.097 nan 4.420 nan 0.000 0.266 424 P C 0.578 177.896 177.300 0.030 0.000 1.180 424 P CA -0.027 63.130 63.100 0.094 0.000 0.765 424 P CB 0.243 31.909 31.700 -0.056 0.000 0.806 425 W N 6.325 127.586 121.300 -0.064 0.000 2.269 425 W HA -0.272 4.388 4.660 -0.001 0.000 0.336 425 W C 0.697 176.898 176.519 -0.530 0.000 1.333 425 W CA 1.797 59.035 57.345 -0.180 0.000 1.299 425 W CB -0.777 28.630 29.460 -0.089 0.000 1.126 425 W HN 0.248 nan 8.180 nan 0.000 0.474 426 K N -0.908 118.769 120.400 -1.204 0.000 3.169 426 K HA 0.187 4.506 4.320 -0.001 0.000 0.251 426 K C 0.356 176.539 176.600 -0.694 0.000 0.992 426 K CA -0.714 54.945 56.287 -1.047 0.000 1.643 426 K CB -0.360 31.516 32.500 -1.039 0.000 2.979 426 K HN -0.314 nan 8.250 nan 0.000 0.905 427 I N 4.576 124.876 120.570 -0.451 0.000 3.085 427 I HA -0.128 4.042 4.170 -0.001 0.000 0.302 427 I C -0.014 176.004 176.117 -0.165 0.000 1.234 427 I CA 0.437 61.614 61.300 -0.205 0.000 1.396 427 I CB -1.049 36.847 38.000 -0.174 0.000 1.385 427 I HN 0.326 nan 8.210 nan 0.000 0.533 428 L N 6.220 127.457 121.223 0.024 0.000 2.485 428 L HA 0.051 4.391 4.340 -0.001 0.000 0.275 428 L C 1.094 177.981 176.870 0.028 0.000 1.207 428 L CA 0.261 55.174 54.840 0.122 0.000 0.855 428 L CB 0.005 42.306 42.059 0.403 0.000 1.114 428 L HN 0.448 nan 8.230 nan 0.000 0.485 429 M N 1.615 121.158 119.600 -0.094 0.000 2.319 429 M HA 0.012 4.491 4.480 -0.001 0.000 0.265 429 M C 1.326 177.509 176.300 -0.194 0.000 1.068 429 M CA 1.268 56.455 55.300 -0.189 0.000 1.118 429 M CB -0.693 31.733 32.600 -0.291 0.000 1.395 429 M HN 0.664 nan 8.290 nan 0.000 0.435 430 Y N 0.934 121.214 120.300 -0.033 0.000 2.797 430 Y HA -0.086 4.463 4.550 -0.001 0.000 0.307 430 Y C 0.299 176.031 175.900 -0.280 0.000 1.168 430 Y CA 0.155 58.145 58.100 -0.183 0.000 1.388 430 Y CB -1.850 36.485 38.460 -0.208 0.000 0.985 430 Y HN 0.294 nan 8.280 nan 0.000 0.545 431 Q N 0.009 119.818 119.800 0.014 0.000 2.524 431 Q HA -0.255 4.084 4.340 -0.001 0.000 0.241 431 Q C -0.582 175.429 176.000 0.017 0.000 1.234 431 Q CA 0.488 56.316 55.803 0.042 0.000 0.852 431 Q CB -1.069 27.665 28.738 -0.007 0.000 0.965 431 Q HN 0.607 nan 8.270 nan 0.000 0.331 432 Y N 1.384 121.713 120.300 0.049 0.000 2.685 432 Y HA -0.017 4.532 4.550 -0.001 0.000 0.365 432 Y C 0.970 176.862 175.900 -0.013 0.000 1.113 432 Y CA -0.145 57.965 58.100 0.017 0.000 1.470 432 Y CB -0.124 38.335 38.460 -0.002 0.000 1.361 432 Y HN 0.633 nan 8.280 nan 0.000 0.490 433 N N 1.415 120.174 118.700 0.099 0.000 2.771 433 N HA -0.208 4.532 4.740 -0.001 0.000 0.249 433 N C -0.671 174.867 175.510 0.048 0.000 1.069 433 N CA 0.293 53.372 53.050 0.049 0.000 0.688 433 N CB -1.102 37.404 38.487 0.031 0.000 0.928 433 N HN 0.614 nan 8.380 nan 0.000 0.551 434 I N 0.039 120.648 120.570 0.066 0.000 2.573 434 I HA 0.194 4.363 4.170 -0.001 0.000 0.295 434 I C -1.420 174.708 176.117 0.017 0.000 1.141 434 I CA -1.242 60.088 61.300 0.049 0.000 1.364 434 I CB -0.480 37.562 38.000 0.070 0.000 1.447 434 I HN -0.009 nan 8.210 nan 0.000 0.571 435 P HA -0.028 nan 4.420 nan 0.000 0.274 435 P C -1.791 175.507 177.300 -0.003 0.000 1.224 435 P CA -0.491 62.610 63.100 0.001 0.000 0.803 435 P CB -0.107 31.592 31.700 -0.002 0.000 0.876 436 P HA -0.204 nan 4.420 nan 0.000 0.208 436 P C 1.474 178.768 177.300 -0.009 0.000 1.195 436 P CA 1.428 64.523 63.100 -0.009 0.000 0.927 436 P CB -0.331 31.365 31.700 -0.006 0.000 0.778 437 E N 0.932 121.130 120.200 -0.004 0.000 2.160 437 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 437 E C 1.460 178.060 176.600 0.000 0.000 0.991 437 E CA 1.300 57.699 56.400 -0.002 0.000 0.810 437 E CB -1.090 28.611 29.700 0.001 0.000 0.742 437 E HN 0.286 nan 8.360 nan 0.000 0.466 438 R N 1.135 121.636 120.500 0.001 0.000 2.416 438 R HA -0.051 4.288 4.340 -0.001 0.000 0.205 438 R C 1.995 178.300 176.300 0.009 0.000 1.150 438 R CA 0.832 56.936 56.100 0.007 0.000 1.139 438 R CB -0.379 29.925 30.300 0.007 0.000 0.861 438 R HN 0.458 nan 8.270 nan 0.000 0.480 439 E N 0.857 121.054 120.200 -0.004 0.000 2.106 439 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 439 E C 1.582 178.182 176.600 0.001 0.000 0.984 439 E CA 0.922 57.310 56.400 -0.020 0.000 0.806 439 E CB 0.250 29.923 29.700 -0.046 0.000 0.750 439 E HN 0.133 nan 8.360 nan 0.000 0.458 440 V N 1.437 121.360 119.914 0.014 0.000 2.358 440 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 440 V C 2.424 178.549 176.094 0.051 0.000 1.047 440 V CA 1.431 63.751 62.300 0.033 0.000 1.035 440 V CB -0.569 31.271 31.823 0.029 0.000 0.658 440 V HN 0.349 nan 8.190 nan 0.000 0.452 441 L N 0.380 121.628 121.223 0.042 0.000 1.970 441 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 441 L C 2.421 179.346 176.870 0.091 0.000 1.071 441 L CA 2.019 56.889 54.840 0.049 0.000 0.751 441 L CB -0.893 41.184 42.059 0.030 0.000 0.889 441 L HN 0.131 nan 8.230 nan 0.000 0.432 442 V N 0.538 120.513 119.914 0.101 0.000 2.250 442 V HA -0.344 3.776 4.120 -0.001 0.000 0.250 442 V C 2.901 179.177 176.094 0.303 0.000 1.060 442 V CA 2.299 64.714 62.300 0.192 0.000 1.030 442 V CB -0.951 30.960 31.823 0.147 0.000 0.643 442 V HN 0.554 nan 8.190 nan 0.000 0.445 443 R N -0.048 120.550 120.500 0.163 0.000 2.115 443 R HA -0.147 4.193 4.340 -0.001 0.000 0.230 443 R C 2.194 178.639 176.300 0.241 0.000 1.111 443 R CA 1.706 57.908 56.100 0.170 0.000 0.976 443 R CB -0.307 30.043 30.300 0.082 0.000 0.870 443 R HN 0.691 nan 8.270 nan 0.000 0.445 444 E N 0.225 120.539 120.200 0.189 0.000 2.072 444 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 444 E C 2.169 178.924 176.600 0.258 0.000 0.985 444 E CA 1.038 57.549 56.400 0.186 0.000 0.801 444 E CB -0.121 29.648 29.700 0.114 0.000 0.750 444 E HN 0.269 nan 8.360 nan 0.000 0.452 445 L N -0.007 121.362 121.223 0.244 0.000 2.083 445 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 445 L C 2.291 179.346 176.870 0.307 0.000 1.083 445 L CA 1.251 56.250 54.840 0.264 0.000 0.752 445 L CB -0.422 41.729 42.059 0.154 0.000 0.899 445 L HN 0.168 nan 8.230 nan 0.000 0.433 446 Y N 0.291 120.701 120.300 0.182 0.000 2.089 446 Y HA -0.304 4.245 4.550 -0.001 0.000 0.282 446 Y C 2.857 178.844 175.900 0.145 0.000 1.139 446 Y CA 1.682 59.879 58.100 0.161 0.000 1.123 446 Y CB -0.273 38.284 38.460 0.161 0.000 0.980 446 Y HN 0.177 nan 8.280 nan 0.000 0.493 447 Q N -1.641 118.358 119.800 0.332 0.000 2.226 447 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 447 Q C 1.929 178.016 176.000 0.144 0.000 0.975 447 Q CA 1.604 57.530 55.803 0.205 0.000 0.866 447 Q CB -0.524 28.323 28.738 0.182 0.000 0.915 447 Q HN 0.644 nan 8.270 nan 0.000 0.440 448 W N 2.035 123.380 121.300 0.075 0.000 2.379 448 W HA -0.146 4.515 4.660 0.000 0.000 0.307 448 W C 2.300 178.828 176.519 0.015 0.000 1.200 448 W CA 1.455 58.822 57.345 0.037 0.000 1.297 448 W CB -0.141 29.338 29.460 0.031 0.000 1.140 448 W HN -0.059 nan 8.180 nan 0.000 0.507 449 R N 0.337 120.723 120.500 -0.191 0.000 2.105 449 R HA -0.213 4.126 4.340 -0.001 0.000 0.239 449 R C 1.862 177.955 176.300 -0.345 0.000 1.135 449 R CA 2.318 58.172 56.100 -0.410 0.000 0.967 449 R CB -0.873 29.347 30.300 -0.134 0.000 0.861 449 R HN 0.239 nan 8.270 nan 0.000 0.442 450 D N -0.170 120.139 120.400 -0.152 0.000 2.117 450 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 450 D C 1.985 178.145 176.300 -0.232 0.000 0.982 450 D CA 1.112 55.063 54.000 -0.082 0.000 0.828 450 D CB 0.084 40.908 40.800 0.040 0.000 0.967 450 D HN 0.258 nan 8.370 nan 0.000 0.464 451 L N 0.200 121.263 121.223 -0.268 0.000 2.056 451 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 451 L C 2.332 178.988 176.870 -0.357 0.000 1.078 451 L CA 0.329 54.999 54.840 -0.284 0.000 0.749 451 L CB -0.321 41.619 42.059 -0.198 0.000 0.901 451 L HN 0.216 nan 8.230 nan 0.000 0.433 452 I N 0.330 120.585 120.570 -0.524 0.000 2.226 452 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 452 I C 2.800 178.705 176.117 -0.354 0.000 1.100 452 I CA 1.605 62.611 61.300 -0.490 0.000 1.374 452 I CB -1.114 36.380 38.000 -0.844 0.000 1.057 452 I HN 0.195 nan 8.210 nan 0.000 0.413 453 A N 0.696 123.302 122.820 -0.355 0.000 1.877 453 A HA -0.211 4.109 4.320 -0.001 0.000 0.216 453 A C 2.441 179.860 177.584 -0.274 0.000 1.186 453 A CA 1.419 53.334 52.037 -0.204 0.000 0.620 453 A CB -0.619 18.381 19.000 -0.001 0.000 0.822 453 A HN 0.314 nan 8.150 nan 0.000 0.443 454 R N -1.020 119.132 120.500 -0.580 0.000 2.120 454 R HA -0.111 4.228 4.340 -0.001 0.000 0.234 454 R C 2.498 178.568 176.300 -0.383 0.000 1.123 454 R CA 1.480 57.094 56.100 -0.810 0.000 0.975 454 R CB -0.254 29.547 30.300 -0.830 0.000 0.866 454 R HN 0.643 nan 8.270 nan 0.000 0.446 455 R N 0.938 121.281 120.500 -0.262 0.000 2.056 455 R HA -0.101 4.239 4.340 -0.001 0.000 0.227 455 R C 0.718 176.973 176.300 -0.074 0.000 1.149 455 R CA 1.852 57.867 56.100 -0.141 0.000 0.937 455 R CB 0.020 30.257 30.300 -0.105 0.000 0.835 455 R HN 0.084 nan 8.270 nan 0.000 0.430 456 D N 0.779 121.157 120.400 -0.036 0.000 2.324 456 D HA -0.026 4.613 4.640 -0.001 0.000 0.235 456 D C -0.341 175.967 176.300 0.014 0.000 1.095 456 D CA 0.466 54.489 54.000 0.038 0.000 0.871 456 D CB -0.276 40.635 40.800 0.185 0.000 0.906 456 D HN 0.324 nan 8.370 nan 0.000 0.522 457 D N 1.384 121.763 120.400 -0.035 0.000 2.803 457 D HA -0.173 4.466 4.640 -0.001 0.000 0.233 457 D C -0.457 175.852 176.300 0.015 0.000 1.182 457 D CA 0.769 54.769 54.000 -0.000 0.000 0.726 457 D CB -0.324 40.494 40.800 0.030 0.000 0.987 457 D HN 0.117 nan 8.370 nan 0.000 0.412 458 E N -0.547 119.663 120.200 0.016 0.000 2.404 458 E HA 0.586 4.935 4.350 -0.001 0.000 0.264 458 E C 0.072 176.676 176.600 0.008 0.000 0.946 458 E CA -0.649 55.733 56.400 -0.030 0.000 0.806 458 E CB 1.301 31.024 29.700 0.038 0.000 1.334 458 E HN 0.251 nan 8.360 nan 0.000 0.429 459 S N -0.397 115.253 115.700 -0.083 0.000 2.585 459 S HA 0.337 4.806 4.470 -0.001 0.000 0.277 459 S C -2.086 172.492 174.600 -0.037 0.000 1.241 459 S CA -1.198 56.957 58.200 -0.075 0.000 1.041 459 S CB 1.763 64.895 63.200 -0.114 0.000 0.987 459 S HN 0.084 nan 8.310 nan 0.000 0.512 460 P HA -0.217 nan 4.420 nan 0.000 0.216 460 P C 1.528 178.804 177.300 -0.041 0.000 1.154 460 P CA 1.553 64.636 63.100 -0.030 0.000 0.865 460 P CB -0.035 31.673 31.700 0.013 0.000 0.789 461 R N -1.810 118.701 120.500 0.019 0.000 2.189 461 R HA -0.066 4.273 4.340 -0.001 0.000 0.218 461 R C 2.124 178.462 176.300 0.063 0.000 1.074 461 R CA 0.987 57.129 56.100 0.069 0.000 0.991 461 R CB -1.524 28.882 30.300 0.176 0.000 0.883 461 R HN 0.147 nan 8.270 nan 0.000 0.457 462 F N 1.773 121.587 119.950 -0.227 0.000 2.163 462 F HA -0.036 4.490 4.527 -0.001 0.000 0.297 462 F C 1.890 177.583 175.800 -0.178 0.000 1.094 462 F CA 0.994 58.776 58.000 -0.362 0.000 1.290 462 F CB -0.189 38.383 39.000 -0.714 0.000 1.017 462 F HN -0.195 nan 8.300 nan 0.000 0.483 463 V N 0.532 120.226 119.914 -0.367 0.000 2.358 463 V HA -0.156 3.963 4.120 -0.001 0.000 0.246 463 V C 0.893 176.840 176.094 -0.246 0.000 1.047 463 V CA 1.940 63.940 62.300 -0.501 0.000 1.035 463 V CB -0.514 31.001 31.823 -0.513 0.000 0.658 463 V HN 0.512 nan 8.190 nan 0.000 0.452 464 M N 0.542 120.049 119.600 -0.154 0.000 2.396 464 M HA 0.337 4.817 4.480 -0.001 0.000 0.222 464 M C -3.248 173.016 176.300 -0.059 0.000 0.972 464 M CA -1.145 54.114 55.300 -0.069 0.000 0.887 464 M CB 2.189 34.794 32.600 0.009 0.000 2.378 464 M HN -0.122 nan 8.290 nan 0.000 0.446 465 P HA 0.190 nan 4.420 nan 0.000 0.275 465 P C -0.267 177.002 177.300 -0.051 0.000 1.227 465 P CA 0.063 63.156 63.100 -0.011 0.000 0.781 465 P CB 0.663 32.380 31.700 0.027 0.000 0.906 466 N N 2.287 120.956 118.700 -0.052 0.000 2.132 466 N HA -0.244 4.495 4.740 -0.001 0.000 0.191 466 N C 1.669 177.096 175.510 -0.138 0.000 1.015 466 N CA 1.377 54.382 53.050 -0.075 0.000 0.864 466 N CB -0.494 38.009 38.487 0.027 0.000 1.006 466 N HN 0.619 nan 8.380 nan 0.000 0.430 467 Q N 0.473 120.212 119.800 -0.102 0.000 2.096 467 Q HA -0.151 4.189 4.340 -0.001 0.000 0.204 467 Q C 2.118 177.991 176.000 -0.211 0.000 0.982 467 Q CA 1.130 56.823 55.803 -0.184 0.000 0.850 467 Q CB -0.063 28.654 28.738 -0.036 0.000 0.901 467 Q HN 0.264 nan 8.270 nan 0.000 0.422 468 L N 0.602 121.757 121.223 -0.113 0.000 2.056 468 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 468 L C 2.180 178.989 176.870 -0.101 0.000 1.078 468 L CA 1.434 56.225 54.840 -0.080 0.000 0.749 468 L CB -0.729 41.306 42.059 -0.039 0.000 0.901 468 L HN 0.382 nan 8.230 nan 0.000 0.433 469 L N -0.641 120.511 121.223 -0.119 0.000 1.990 469 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 469 L C 2.532 179.317 176.870 -0.141 0.000 1.072 469 L CA 1.788 56.560 54.840 -0.114 0.000 0.755 469 L CB -0.551 41.405 42.059 -0.172 0.000 0.889 469 L HN 0.386 nan 8.230 nan 0.000 0.432 470 A N -0.155 122.508 122.820 -0.261 0.000 1.859 470 A HA -0.286 4.034 4.320 -0.001 0.000 0.217 470 A C 2.475 179.879 177.584 -0.299 0.000 1.198 470 A CA 2.232 54.031 52.037 -0.397 0.000 0.629 470 A CB -1.293 17.061 19.000 -1.077 0.000 0.830 470 A HN 0.614 nan 8.150 nan 0.000 0.446 471 A N -0.472 122.191 122.820 -0.261 0.000 1.927 471 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 471 A C 2.229 179.798 177.584 -0.025 0.000 1.185 471 A CA 1.899 53.865 52.037 -0.118 0.000 0.639 471 A CB -0.761 18.239 19.000 0.000 0.000 0.820 471 A HN 0.519 nan 8.150 nan 0.000 0.451 472 L N -0.924 120.282 121.223 -0.029 0.000 1.994 472 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 472 L C 2.567 179.428 176.870 -0.014 0.000 1.071 472 L CA 1.361 56.201 54.840 0.000 0.000 0.745 472 L CB -0.650 41.396 42.059 -0.022 0.000 0.892 472 L HN 0.256 nan 8.230 nan 0.000 0.431 473 V N 0.054 119.939 119.914 -0.048 0.000 2.343 473 V HA -0.306 3.814 4.120 -0.001 0.000 0.247 473 V C 2.720 178.772 176.094 -0.070 0.000 1.051 473 V CA 1.835 64.111 62.300 -0.039 0.000 1.036 473 V CB -0.945 30.862 31.823 -0.026 0.000 0.654 473 V HN 0.495 nan 8.190 nan 0.000 0.451 474 A N -1.226 121.500 122.820 -0.157 0.000 1.898 474 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 474 A C 1.947 179.359 177.584 -0.287 0.000 1.181 474 A CA 1.827 53.693 52.037 -0.284 0.000 0.620 474 A CB -0.531 18.172 19.000 -0.495 0.000 0.819 474 A HN 0.598 nan 8.150 nan 0.000 0.442 475 Y N 0.248 120.535 120.300 -0.023 0.000 2.449 475 Y HA 0.142 4.691 4.550 -0.001 0.000 0.254 475 Y C 1.425 177.313 175.900 -0.020 0.000 1.140 475 Y CA 0.293 58.382 58.100 -0.019 0.000 1.272 475 Y CB -0.498 37.949 38.460 -0.022 0.000 1.114 475 Y HN 0.468 nan 8.280 nan 0.000 0.525 476 T N -0.129 114.488 114.554 0.104 0.000 3.361 476 T HA -0.166 4.183 4.350 -0.001 0.000 0.417 476 T C -2.473 172.252 174.700 0.042 0.000 0.769 476 T CA -0.335 61.795 62.100 0.050 0.000 2.085 476 T CB -1.693 67.193 68.868 0.030 0.000 1.689 476 T HN 0.187 nan 8.240 nan 0.000 0.639 477 P HA 0.181 nan 4.420 nan 0.000 0.267 477 P C 1.136 178.428 177.300 -0.012 0.000 1.205 477 P CA 0.189 63.294 63.100 0.008 0.000 0.765 477 P CB 1.133 32.832 31.700 -0.002 0.000 0.828 478 T N -1.346 113.198 114.554 -0.015 0.000 3.069 478 T HA 0.161 4.510 4.350 -0.001 0.000 0.252 478 T C 0.130 174.813 174.700 -0.029 0.000 1.053 478 T CA -0.117 61.970 62.100 -0.022 0.000 0.964 478 T CB -0.304 68.555 68.868 -0.015 0.000 1.005 478 T HN 0.465 nan 8.240 nan 0.000 0.532 479 D N -0.655 119.727 120.400 -0.030 0.000 2.592 479 D HA 0.451 5.090 4.640 -0.001 0.000 0.263 479 D C 0.944 177.223 176.300 -0.036 0.000 1.132 479 D CA -1.019 52.962 54.000 -0.032 0.000 0.996 479 D CB 1.089 41.873 40.800 -0.026 0.000 1.442 479 D HN -0.176 nan 8.370 nan 0.000 0.486 480 V N 0.153 120.046 119.914 -0.034 0.000 2.343 480 V HA -0.187 3.933 4.120 -0.001 0.000 0.247 480 V C 2.218 178.294 176.094 -0.031 0.000 1.051 480 V CA 1.416 63.695 62.300 -0.034 0.000 1.036 480 V CB -0.733 31.072 31.823 -0.030 0.000 0.654 480 V HN 0.543 nan 8.190 nan 0.000 0.451 481 I N 0.497 121.050 120.570 -0.029 0.000 2.099 481 I HA -0.221 3.948 4.170 -0.001 0.000 0.239 481 I C 2.650 178.746 176.117 -0.035 0.000 1.066 481 I CA 1.929 63.211 61.300 -0.030 0.000 1.324 481 I CB -1.085 36.898 38.000 -0.029 0.000 1.037 481 I HN 0.427 nan 8.210 nan 0.000 0.401 482 G N 0.315 109.093 108.800 -0.036 0.000 2.469 482 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.220 482 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.220 482 G C 1.654 176.532 174.900 -0.036 0.000 1.136 482 G CA 1.085 46.160 45.100 -0.041 0.000 0.759 482 G HN 0.290 nan 8.290 nan 0.000 0.562 483 V N 0.774 120.669 119.914 -0.033 0.000 2.488 483 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 483 V C 2.987 179.065 176.094 -0.026 0.000 1.046 483 V CA 1.640 63.922 62.300 -0.031 0.000 1.053 483 V CB 0.155 31.953 31.823 -0.043 0.000 0.679 483 V HN 0.415 nan 8.190 nan 0.000 0.458 484 V N -1.246 118.652 119.914 -0.028 0.000 3.235 484 V HA 0.092 4.212 4.120 -0.001 0.000 0.259 484 V C 1.752 177.831 176.094 -0.025 0.000 1.133 484 V CA 1.241 63.527 62.300 -0.023 0.000 1.128 484 V CB -0.147 31.663 31.823 -0.021 0.000 0.757 484 V HN 0.568 nan 8.190 nan 0.000 0.469 485 S N -0.318 115.362 115.700 -0.033 0.000 2.583 485 S HA 0.375 4.845 4.470 -0.001 0.000 0.239 485 S C 0.393 174.960 174.600 -0.054 0.000 0.966 485 S CA -0.336 57.840 58.200 -0.040 0.000 0.973 485 S CB -0.561 62.612 63.200 -0.045 0.000 0.794 485 S HN 0.502 nan 8.310 nan 0.000 0.463 486 L N 3.760 124.958 121.223 -0.042 0.000 2.600 486 L HA 0.053 4.393 4.340 -0.001 0.000 0.278 486 L C 1.920 178.769 176.870 -0.035 0.000 1.139 486 L CA 0.206 55.020 54.840 -0.044 0.000 0.933 486 L CB 0.010 42.069 42.059 0.001 0.000 1.266 486 L HN 0.641 nan 8.230 nan 0.000 0.471 487 T N 0.695 115.201 114.554 -0.080 0.000 2.802 487 T HA -0.407 3.943 4.350 -0.001 0.000 0.240 487 T C 1.361 176.062 174.700 0.003 0.000 1.158 487 T CA 2.527 64.597 62.100 -0.050 0.000 1.120 487 T CB -0.640 68.181 68.868 -0.079 0.000 0.809 487 T HN 0.699 nan 8.240 nan 0.000 0.494 488 N N 2.284 121.005 118.700 0.035 0.000 2.120 488 N HA 0.362 5.101 4.740 -0.001 0.000 0.188 488 N C 1.213 176.734 175.510 0.019 0.000 1.024 488 N CA 1.537 54.609 53.050 0.037 0.000 0.852 488 N CB -0.556 37.957 38.487 0.044 0.000 1.003 488 N HN 1.131 nan 8.380 nan 0.000 0.424 489 G N -2.035 106.771 108.800 0.011 0.000 2.354 489 G HA2 0.209 4.168 3.960 -0.001 0.000 0.582 489 G HA3 0.209 4.168 3.960 -0.001 0.000 0.582 489 G C -1.852 173.049 174.900 0.002 0.000 1.316 489 G CA -0.693 44.410 45.100 0.005 0.000 0.995 489 G HN 0.088 nan 8.290 nan 0.000 0.573 490 V N 0.274 120.188 119.914 -0.001 0.000 2.971 490 V HA 0.820 4.939 4.120 -0.001 0.000 0.309 490 V C 0.823 176.910 176.094 -0.013 0.000 1.130 490 V CA 0.077 62.373 62.300 -0.006 0.000 0.964 490 V CB 2.217 34.035 31.823 -0.007 0.000 1.029 490 V HN 1.697 nan 8.190 nan 0.000 0.427 491 T N -0.416 114.122 114.554 -0.026 0.000 2.824 491 T HA 0.333 4.683 4.350 -0.001 0.000 0.277 491 T C 0.942 175.609 174.700 -0.056 0.000 0.975 491 T CA 0.146 62.205 62.100 -0.069 0.000 0.966 491 T CB 1.374 70.161 68.868 -0.136 0.000 1.054 491 T HN 0.787 nan 8.240 nan 0.000 0.533 492 E N -0.531 119.612 120.200 -0.096 0.000 2.072 492 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 492 E C 1.796 178.353 176.600 -0.072 0.000 0.985 492 E CA 1.010 57.367 56.400 -0.072 0.000 0.801 492 E CB -0.206 29.453 29.700 -0.067 0.000 0.750 492 E HN 0.813 nan 8.360 nan 0.000 0.452 493 H N -0.654 118.348 119.070 -0.114 0.000 2.352 493 H HA -0.103 4.453 4.556 -0.001 0.000 0.299 493 H C 2.051 177.435 175.328 0.093 0.000 1.097 493 H CA 1.664 57.709 56.048 -0.006 0.000 1.311 493 H CB -0.050 29.680 29.762 -0.054 0.000 1.377 493 H HN 0.029 nan 8.280 nan 0.000 0.504 494 V N 0.346 120.362 119.914 0.169 0.000 2.407 494 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 494 V C 2.481 178.602 176.094 0.045 0.000 1.055 494 V CA 1.922 64.294 62.300 0.119 0.000 1.049 494 V CB -0.373 31.488 31.823 0.063 0.000 0.662 494 V HN 0.349 nan 8.190 nan 0.000 0.455 495 R N -0.041 120.472 120.500 0.021 0.000 2.062 495 R HA -0.134 4.205 4.340 -0.001 0.000 0.229 495 R C 2.200 178.497 176.300 -0.004 0.000 1.128 495 R CA 1.441 57.539 56.100 -0.003 0.000 0.960 495 R CB -0.147 30.146 30.300 -0.013 0.000 0.855 495 R HN 0.567 nan 8.270 nan 0.000 0.432 496 Q N -0.338 119.458 119.800 -0.006 0.000 2.515 496 Q HA 0.006 4.345 4.340 -0.001 0.000 0.212 496 Q C 0.127 176.143 176.000 0.025 0.000 0.970 496 Q CA 0.507 56.303 55.803 -0.011 0.000 0.941 496 Q CB 0.336 29.037 28.738 -0.061 0.000 0.998 496 Q HN 0.380 nan 8.270 nan 0.000 0.518 497 N N -1.024 117.703 118.700 0.045 0.000 2.232 497 N HA 0.175 4.915 4.740 -0.001 0.000 0.240 497 N C 0.458 175.930 175.510 -0.062 0.000 1.307 497 N CA 0.269 53.340 53.050 0.035 0.000 0.859 497 N CB 0.964 39.548 38.487 0.163 0.000 1.260 497 N HN 0.080 nan 8.380 nan 0.000 0.501 498 A N 1.325 124.117 122.820 -0.047 0.000 1.948 498 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 498 A C 2.282 179.814 177.584 -0.087 0.000 1.177 498 A CA 1.711 53.707 52.037 -0.069 0.000 0.636 498 A CB -0.159 18.816 19.000 -0.043 0.000 0.815 498 A HN 0.120 nan 8.150 nan 0.000 0.449 499 K N -0.065 120.292 120.400 -0.071 0.000 2.007 499 K HA -0.001 4.318 4.320 -0.001 0.000 0.206 499 K C 1.897 178.436 176.600 -0.101 0.000 1.047 499 K CA 1.505 57.751 56.287 -0.069 0.000 0.937 499 K CB -0.606 31.867 32.500 -0.045 0.000 0.718 499 K HN 0.436 nan 8.250 nan 0.000 0.438 500 L N 0.382 121.531 121.223 -0.123 0.000 2.042 500 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 500 L C 1.959 178.663 176.870 -0.276 0.000 1.076 500 L CA 1.470 56.203 54.840 -0.179 0.000 0.749 500 L CB -0.210 41.738 42.059 -0.185 0.000 0.893 500 L HN 0.239 nan 8.230 nan 0.000 0.432 501 L N -0.249 120.778 121.223 -0.327 0.000 2.093 501 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 501 L C 2.848 179.602 176.870 -0.193 0.000 1.085 501 L CA 1.017 55.651 54.840 -0.343 0.000 0.755 501 L CB -0.788 41.072 42.059 -0.331 0.000 0.904 501 L HN 0.367 nan 8.230 nan 0.000 0.435 502 A N -0.018 122.720 122.820 -0.137 0.000 1.930 502 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 502 A C 2.061 179.595 177.584 -0.082 0.000 1.175 502 A CA 1.517 53.500 52.037 -0.090 0.000 0.627 502 A CB -0.449 18.511 19.000 -0.067 0.000 0.815 502 A HN 0.379 nan 8.150 nan 0.000 0.443 503 N N 0.049 118.694 118.700 -0.092 0.000 2.084 503 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 503 N C 1.750 177.213 175.510 -0.077 0.000 1.030 503 N CA 1.479 54.485 53.050 -0.073 0.000 0.849 503 N CB -0.565 37.879 38.487 -0.071 0.000 1.012 503 N HN 0.557 nan 8.380 nan 0.000 0.423 504 L N 0.801 121.955 121.223 -0.115 0.000 2.012 504 L HA -0.107 4.232 4.340 -0.001 0.000 0.210 504 L C 2.015 178.841 176.870 -0.073 0.000 1.073 504 L CA 1.211 55.987 54.840 -0.107 0.000 0.748 504 L CB -0.243 41.708 42.059 -0.181 0.000 0.891 504 L HN 0.094 nan 8.230 nan 0.000 0.431 505 I N -0.497 120.026 120.570 -0.079 0.000 2.179 505 I HA -0.318 3.852 4.170 -0.001 0.000 0.242 505 I C 2.799 178.898 176.117 -0.031 0.000 1.088 505 I CA 1.394 62.665 61.300 -0.048 0.000 1.357 505 I CB -0.456 37.515 38.000 -0.047 0.000 1.051 505 I HN 0.321 nan 8.210 nan 0.000 0.409 506 R N 0.896 121.375 120.500 -0.035 0.000 2.105 506 R HA -0.215 4.124 4.340 -0.001 0.000 0.239 506 R C 1.813 178.102 176.300 -0.018 0.000 1.135 506 R CA 1.967 58.053 56.100 -0.024 0.000 0.967 506 R CB -0.196 30.088 30.300 -0.026 0.000 0.861 506 R HN 0.320 nan 8.270 nan 0.000 0.442 507 D N 0.123 120.510 120.400 -0.022 0.000 2.117 507 D HA -0.119 4.520 4.640 -0.001 0.000 0.197 507 D C 1.727 178.023 176.300 -0.007 0.000 0.987 507 D CA 1.516 55.507 54.000 -0.014 0.000 0.829 507 D CB -0.288 40.502 40.800 -0.016 0.000 0.961 507 D HN 0.350 nan 8.370 nan 0.000 0.460 508 A N 0.985 123.800 122.820 -0.008 0.000 1.851 508 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 508 A C 2.380 179.964 177.584 0.000 0.000 1.195 508 A CA 1.181 53.218 52.037 -0.001 0.000 0.622 508 A CB -1.047 17.953 19.000 0.000 0.000 0.831 508 A HN 0.256 nan 8.150 nan 0.000 0.444 509 L N -1.268 119.954 121.223 -0.002 0.000 2.270 509 L HA -0.236 4.103 4.340 -0.001 0.000 0.217 509 L C 2.790 179.660 176.870 0.001 0.000 1.107 509 L CA 1.769 56.609 54.840 0.000 0.000 0.772 509 L CB -0.498 41.561 42.059 -0.000 0.000 0.902 509 L HN 0.483 nan 8.230 nan 0.000 0.439 510 R N 0.075 120.574 120.500 -0.001 0.000 2.064 510 R HA -0.022 4.318 4.340 -0.001 0.000 0.221 510 R C 1.859 178.160 176.300 0.002 0.000 1.136 510 R CA 0.662 56.762 56.100 -0.000 0.000 0.980 510 R CB 0.086 30.384 30.300 -0.002 0.000 0.876 510 R HN 0.332 nan 8.270 nan 0.000 0.437 511 N N 1.003 119.705 118.700 0.003 0.000 2.585 511 N HA -0.121 4.618 4.740 -0.001 0.000 0.188 511 N C 1.317 176.831 175.510 0.006 0.000 1.102 511 N CA 0.710 53.764 53.050 0.005 0.000 0.920 511 N CB 0.115 38.606 38.487 0.007 0.000 0.963 511 N HN 0.301 nan 8.380 nan 0.000 0.447 512 I N 0.655 121.228 120.570 0.005 0.000 2.556 512 I HA -0.086 4.084 4.170 -0.001 0.000 0.251 512 I C 2.267 178.387 176.117 0.004 0.000 1.105 512 I CA 0.649 61.952 61.300 0.005 0.000 1.436 512 I CB -0.622 37.381 38.000 0.005 0.000 1.139 512 I HN 0.087 nan 8.210 nan 0.000 0.438 513 K N 1.095 121.497 120.400 0.004 0.000 2.057 513 K HA -0.159 4.161 4.320 -0.001 0.000 0.206 513 K C 1.725 178.327 176.600 0.003 0.000 1.050 513 K CA 1.187 57.476 56.287 0.003 0.000 0.935 513 K CB 0.180 32.682 32.500 0.003 0.000 0.715 513 K HN 0.223 nan 8.250 nan 0.000 0.439 514 N N 0.614 119.316 118.700 0.004 0.000 2.053 514 N HA -0.161 4.579 4.740 -0.001 0.000 0.187 514 N C 1.692 177.205 175.510 0.004 0.000 1.089 514 N CA 2.108 55.160 53.050 0.004 0.000 0.888 514 N CB -1.311 37.178 38.487 0.004 0.000 1.047 514 N HN 0.409 nan 8.380 nan 0.000 0.434 515 T N -0.488 114.069 114.554 0.005 0.000 2.142 515 T HA -0.311 4.038 4.350 -0.001 0.000 0.179 515 T C 0.717 175.420 174.700 0.005 0.000 1.682 515 T CA 1.937 64.040 62.100 0.006 0.000 0.955 515 T CB -1.166 67.706 68.868 0.006 0.000 0.784 515 T HN 0.393 nan 8.240 nan 0.000 0.441 516 N N 0.000 118.703 118.700 0.005 0.000 1.763 516 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 516 N CA 0.000 53.053 53.050 0.004 0.000 0.885 516 N CB 0.000 38.489 38.487 0.004 0.000 1.341 516 N HN 0.000 nan 8.380 nan 0.000 0.667