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 2hbj_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 3.960 3.960 -0.000 0.000 0.244 127 G C 0.000 174.894 174.900 -0.009 0.000 0.946 127 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 128 M N -1.931 117.659 119.600 -0.017 0.000 2.180 128 M HA 0.546 5.026 4.480 -0.000 0.000 0.266 128 M C 0.318 176.597 176.300 -0.034 0.000 1.200 128 M CA 0.201 55.493 55.300 -0.014 0.000 1.101 128 M CB 0.889 33.481 32.600 -0.013 0.000 1.769 128 M HN 1.055 nan 8.290 nan 0.000 0.609 129 V N 3.219 123.106 119.914 -0.046 0.000 5.574 129 V HA -0.219 3.901 4.120 -0.000 0.000 0.296 129 V C 0.182 176.227 176.094 -0.081 0.000 0.678 129 V CA 1.417 63.675 62.300 -0.069 0.000 1.093 129 V CB -2.045 29.723 31.823 -0.091 0.000 1.279 129 V HN 0.791 nan 8.190 nan 0.000 0.446 130 E N 4.634 124.792 120.200 -0.070 0.000 2.481 130 E HA 0.002 4.352 4.350 -0.000 0.000 0.263 130 E C 0.570 177.103 176.600 -0.112 0.000 0.992 130 E CA -0.309 56.044 56.400 -0.078 0.000 0.938 130 E CB 0.467 30.128 29.700 -0.064 0.000 0.933 130 E HN 0.609 nan 8.360 nan 0.000 0.453 131 K N 6.252 126.574 120.400 -0.130 0.000 2.419 131 K HA 0.016 4.336 4.320 -0.000 0.000 0.282 131 K C -1.560 174.909 176.600 -0.219 0.000 1.056 131 K CA -0.958 55.227 56.287 -0.171 0.000 1.035 131 K CB 0.527 32.927 32.500 -0.167 0.000 0.921 131 K HN 0.472 nan 8.250 nan 0.000 0.472 132 P HA -0.177 nan 4.420 nan 0.000 0.225 132 P C 0.479 177.322 177.300 -0.761 0.000 1.148 132 P CA 1.213 64.126 63.100 -0.313 0.000 0.779 132 P CB 0.383 31.988 31.700 -0.158 0.000 0.780 133 Q N 0.150 119.425 119.800 -0.875 0.000 2.124 133 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 133 Q C 2.294 177.870 176.000 -0.708 0.000 0.977 133 Q CA 1.068 56.063 55.803 -1.345 0.000 0.850 133 Q CB -0.980 27.442 28.738 -0.527 0.000 0.901 133 Q HN 0.275 nan 8.270 nan 0.000 0.429 134 L N 0.279 121.275 121.223 -0.378 0.000 2.447 134 L HA -0.168 4.172 4.340 -0.000 0.000 0.225 134 L C 1.927 178.709 176.870 -0.147 0.000 1.148 134 L CA 1.023 55.749 54.840 -0.190 0.000 0.808 134 L CB -0.217 41.763 42.059 -0.130 0.000 0.928 134 L HN 0.117 nan 8.230 nan 0.000 0.448 135 K N -0.862 119.407 120.400 -0.219 0.000 2.374 135 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 135 K C 0.033 176.692 176.600 0.098 0.000 1.040 135 K CA -0.405 55.846 56.287 -0.060 0.000 1.085 135 K CB 0.477 32.950 32.500 -0.043 0.000 0.873 135 K HN -0.114 nan 8.250 nan 0.000 0.539 136 F N 1.849 121.812 119.950 0.021 0.000 2.471 136 F HA 0.113 4.640 4.527 -0.000 0.000 0.353 136 F C 1.244 177.061 175.800 0.028 0.000 1.113 136 F CA -0.280 57.736 58.000 0.027 0.000 1.262 136 F CB 0.868 39.890 39.000 0.036 0.000 1.146 136 F HN -0.152 nan 8.300 nan 0.000 0.578 137 K N 0.307 120.839 120.400 0.220 0.000 2.504 137 K HA 0.050 4.370 4.320 -0.000 0.000 0.195 137 K C -0.146 176.520 176.600 0.110 0.000 1.036 137 K CA 0.670 57.032 56.287 0.124 0.000 0.984 137 K CB 0.023 32.571 32.500 0.081 0.000 0.788 137 K HN 0.363 nan 8.250 nan 0.000 0.488 138 S N 1.999 117.785 115.700 0.143 0.000 2.779 138 S HA 0.229 4.699 4.470 -0.000 0.000 0.293 138 S C -2.591 172.117 174.600 0.180 0.000 1.150 138 S CA -1.388 56.884 58.200 0.120 0.000 1.057 138 S CB 1.643 64.888 63.200 0.075 0.000 1.021 138 S HN 0.058 nan 8.310 nan 0.000 0.485 139 P HA 0.128 nan 4.420 nan 0.000 0.265 139 P C -0.312 177.104 177.300 0.193 0.000 1.193 139 P CA -0.442 62.760 63.100 0.171 0.000 0.765 139 P CB 0.007 31.773 31.700 0.110 0.000 0.823 140 I N 0.220 120.931 120.570 0.235 0.000 2.754 140 I HA 0.229 4.399 4.170 -0.000 0.000 0.285 140 I C 0.373 176.608 176.117 0.198 0.000 1.166 140 I CA -0.227 61.223 61.300 0.249 0.000 1.417 140 I CB -0.474 37.696 38.000 0.284 0.000 1.382 140 I HN 0.204 nan 8.210 nan 0.000 0.588 141 D N 3.234 123.777 120.400 0.239 0.000 2.462 141 D HA 0.332 4.972 4.640 -0.000 0.000 0.245 141 D C -0.224 176.200 176.300 0.207 0.000 1.122 141 D CA -0.502 53.613 54.000 0.191 0.000 0.864 141 D CB 0.346 41.274 40.800 0.214 0.000 1.098 141 D HN 0.634 nan 8.370 nan 0.000 0.541 142 N N 1.364 120.099 118.700 0.059 0.000 2.280 142 N HA -0.049 4.691 4.740 -0.000 0.000 0.192 142 N C 1.660 177.072 175.510 -0.165 0.000 1.109 142 N CA 0.179 53.174 53.050 -0.092 0.000 0.855 142 N CB 0.466 38.712 38.487 -0.401 0.000 0.974 142 N HN 0.411 nan 8.380 nan 0.000 0.482 143 S N 1.618 117.271 115.700 -0.078 0.000 2.365 143 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 143 S C 0.889 175.425 174.600 -0.107 0.000 1.039 143 S CA 1.334 59.490 58.200 -0.074 0.000 1.033 143 S CB -0.210 62.996 63.200 0.011 0.000 0.887 143 S HN 0.434 nan 8.310 nan 0.000 0.447 144 E N 0.249 120.346 120.200 -0.172 0.000 2.358 144 E HA -0.163 4.187 4.350 -0.000 0.000 0.246 144 E C 0.244 176.824 176.600 -0.033 0.000 1.127 144 E CA 0.536 56.739 56.400 -0.328 0.000 0.726 144 E CB -1.732 27.781 29.700 -0.310 0.000 1.272 144 E HN 0.796 nan 8.360 nan 0.000 0.390 145 S N 0.747 116.515 115.700 0.112 0.000 2.679 145 S HA 0.105 4.575 4.470 -0.000 0.000 0.233 145 S C 0.100 174.983 174.600 0.471 0.000 0.951 145 S CA 0.333 58.694 58.200 0.268 0.000 0.973 145 S CB -0.026 63.315 63.200 0.235 0.000 0.778 145 S HN 0.524 nan 8.310 nan 0.000 0.477 146 H N -3.341 115.958 119.070 0.382 0.000 2.947 146 H HA 0.292 4.848 4.556 -0.000 0.000 0.273 146 H C -3.823 171.648 175.328 0.238 0.000 1.283 146 H CA -1.285 54.878 56.048 0.192 0.000 1.490 146 H CB -0.533 29.302 29.762 0.122 0.000 1.935 146 H HN -0.058 nan 8.280 nan 0.000 0.501 147 P HA -0.035 nan 4.420 nan 0.000 0.269 147 P C 0.150 177.577 177.300 0.211 0.000 1.211 147 P CA -0.040 62.955 63.100 -0.175 0.000 0.781 147 P CB 0.192 31.668 31.700 -0.372 0.000 0.877 148 F N 2.921 122.836 119.950 -0.059 0.000 2.607 148 F HA 0.116 4.643 4.527 -0.000 0.000 0.374 148 F C -0.113 175.779 175.800 0.153 0.000 1.104 148 F CA 0.165 58.081 58.000 -0.140 0.000 1.296 148 F CB -0.245 38.489 39.000 -0.444 0.000 1.085 148 F HN 0.093 nan 8.300 nan 0.000 0.584 149 I N 8.435 128.519 120.570 -0.810 0.000 2.382 149 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 149 I C -2.082 173.293 176.117 -1.236 0.000 1.002 149 I CA -2.223 58.553 61.300 -0.873 0.000 1.135 149 I CB 1.497 39.266 38.000 -0.384 0.000 1.288 149 I HN 0.465 nan 8.210 nan 0.000 0.448 150 P HA -0.002 nan 4.420 nan 0.000 0.262 150 P C 0.487 177.669 177.300 -0.196 0.000 1.182 150 P CA 0.164 63.021 63.100 -0.405 0.000 0.761 150 P CB 0.808 32.441 31.700 -0.111 0.000 0.795 151 L N 1.763 123.001 121.223 0.026 0.000 2.610 151 L HA 0.022 4.362 4.340 -0.000 0.000 0.232 151 L C 1.340 178.219 176.870 0.016 0.000 1.149 151 L CA -0.152 54.700 54.840 0.021 0.000 0.872 151 L CB -0.511 41.598 42.059 0.083 0.000 0.992 151 L HN 0.308 nan 8.230 nan 0.000 0.447 152 L N 1.038 122.315 121.223 0.090 0.000 2.597 152 L HA -0.020 4.319 4.340 -0.000 0.000 0.271 152 L C 1.044 177.896 176.870 -0.030 0.000 1.157 152 L CA 0.701 55.597 54.840 0.093 0.000 0.928 152 L CB 0.357 42.511 42.059 0.157 0.000 1.216 152 L HN -0.055 nan 8.230 nan 0.000 0.481 153 K N 2.295 122.656 120.400 -0.065 0.000 2.244 153 K HA 0.231 4.551 4.320 -0.000 0.000 0.200 153 K C -0.049 176.521 176.600 -0.050 0.000 1.052 153 K CA 0.748 56.982 56.287 -0.089 0.000 0.980 153 K CB 0.306 32.723 32.500 -0.140 0.000 0.838 153 K HN 0.665 nan 8.250 nan 0.000 0.481 154 E N 0.149 120.349 120.200 0.000 0.000 2.244 154 E HA 0.279 4.629 4.350 -0.000 0.000 0.266 154 E C -0.924 175.717 176.600 0.070 0.000 0.914 154 E CA -0.669 55.752 56.400 0.034 0.000 0.794 154 E CB 1.987 31.732 29.700 0.076 0.000 1.210 154 E HN -0.188 nan 8.360 nan 0.000 0.414 155 K N 3.257 123.683 120.400 0.043 0.000 2.752 155 K HA 0.264 4.584 4.320 -0.000 0.000 0.199 155 K C -2.593 174.084 176.600 0.128 0.000 1.069 155 K CA -1.766 54.559 56.287 0.063 0.000 1.033 155 K CB 0.844 33.233 32.500 -0.186 0.000 1.229 155 K HN 0.274 nan 8.250 nan 0.000 0.572 156 P HA 0.108 nan 4.420 nan 0.000 0.274 156 P C -0.765 176.669 177.300 0.224 0.000 1.246 156 P CA 0.039 63.238 63.100 0.165 0.000 0.795 156 P CB 0.460 32.239 31.700 0.133 0.000 1.006 157 N N -2.809 115.979 118.700 0.146 0.000 2.714 157 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 157 N C 0.082 175.704 175.510 0.186 0.000 1.117 157 N CA 1.136 54.274 53.050 0.147 0.000 0.719 157 N CB -1.980 36.592 38.487 0.140 0.000 1.081 157 N HN 0.687 nan 8.380 nan 0.000 0.557 158 A N 0.168 123.067 122.820 0.131 0.000 2.401 158 A HA 0.522 4.842 4.320 -0.000 0.000 0.259 158 A C 1.385 179.002 177.584 0.055 0.000 1.103 158 A CA -0.296 51.779 52.037 0.063 0.000 0.789 158 A CB 0.459 19.439 19.000 -0.033 0.000 1.035 158 A HN 0.279 nan 8.150 nan 0.000 0.491 159 L N 0.924 122.196 121.223 0.082 0.000 2.537 159 L HA 0.255 4.595 4.340 -0.000 0.000 0.224 159 L C 1.076 177.916 176.870 -0.050 0.000 1.065 159 L CA 0.577 55.490 54.840 0.122 0.000 0.860 159 L CB 0.099 42.371 42.059 0.355 0.000 1.086 159 L HN 0.720 nan 8.230 nan 0.000 0.482 160 K N 1.416 121.712 120.400 -0.174 0.000 2.483 160 K HA 0.369 4.689 4.320 -0.000 0.000 0.256 160 K C -2.520 173.935 176.600 -0.242 0.000 0.961 160 K CA -1.981 54.089 56.287 -0.362 0.000 0.873 160 K CB 1.865 33.958 32.500 -0.679 0.000 1.107 160 K HN -0.282 nan 8.250 nan 0.000 0.432 161 P HA -0.177 nan 4.420 nan 0.000 0.267 161 P C 0.534 177.729 177.300 -0.176 0.000 1.175 161 P CA -0.066 62.942 63.100 -0.152 0.000 0.763 161 P CB 0.433 32.058 31.700 -0.125 0.000 0.795 162 L N 3.154 124.278 121.223 -0.165 0.000 2.261 162 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 162 L C 1.780 178.560 176.870 -0.150 0.000 1.114 162 L CA 1.807 56.538 54.840 -0.181 0.000 0.777 162 L CB -1.187 40.781 42.059 -0.152 0.000 0.910 162 L HN 0.266 nan 8.230 nan 0.000 0.440 163 S N -0.014 115.610 115.700 -0.126 0.000 2.380 163 S HA -0.260 4.210 4.470 -0.000 0.000 0.217 163 S C 1.661 176.198 174.600 -0.107 0.000 1.036 163 S CA 1.731 59.868 58.200 -0.105 0.000 1.050 163 S CB -0.527 62.617 63.200 -0.093 0.000 1.016 163 S HN 0.575 nan 8.310 nan 0.000 0.419 164 E N 0.977 121.103 120.200 -0.124 0.000 2.339 164 E HA -0.139 4.211 4.350 -0.000 0.000 0.201 164 E C 2.075 178.608 176.600 -0.111 0.000 1.015 164 E CA 1.119 57.445 56.400 -0.123 0.000 0.841 164 E CB -0.158 29.441 29.700 -0.168 0.000 0.754 164 E HN 0.353 nan 8.360 nan 0.000 0.508 165 S N 0.682 116.305 115.700 -0.128 0.000 2.311 165 S HA -0.046 4.424 4.470 -0.000 0.000 0.209 165 S C 0.713 175.276 174.600 -0.061 0.000 1.029 165 S CA -0.043 58.088 58.200 -0.115 0.000 0.968 165 S CB -0.125 62.963 63.200 -0.187 0.000 0.946 165 S HN 0.146 nan 8.310 nan 0.000 0.450 166 L N 3.832 125.001 121.223 -0.090 0.000 2.485 166 L HA 0.260 4.599 4.340 -0.000 0.000 0.279 166 L C 0.577 177.465 176.870 0.030 0.000 1.124 166 L CA 0.213 55.006 54.840 -0.077 0.000 0.888 166 L CB -0.454 41.499 42.059 -0.178 0.000 1.217 166 L HN 0.394 nan 8.230 nan 0.000 0.464 167 R N 3.879 124.495 120.500 0.194 0.000 5.526 167 R HA 0.614 4.954 4.340 -0.000 0.000 0.096 167 R C -1.052 175.311 176.300 0.105 0.000 1.019 167 R CA -0.402 55.779 56.100 0.134 0.000 0.836 167 R CB 0.222 30.529 30.300 0.012 0.000 1.241 167 R HN 0.344 nan 8.270 nan 0.000 0.385 168 L N 0.356 121.533 121.223 -0.077 0.000 4.684 168 L HA 0.183 4.522 4.340 -0.000 0.000 0.218 168 L C -2.124 174.560 176.870 -0.310 0.000 1.048 168 L CA -0.338 54.273 54.840 -0.382 0.000 0.929 168 L CB 1.536 43.315 42.059 -0.467 0.000 1.404 168 L HN 0.193 nan 8.230 nan 0.000 0.319 169 V N 4.294 123.932 119.914 -0.459 0.000 2.266 169 V HA 0.371 4.491 4.120 -0.000 0.000 0.266 169 V C -0.199 175.684 176.094 -0.351 0.000 1.036 169 V CA -0.808 61.249 62.300 -0.405 0.000 0.828 169 V CB 0.767 32.249 31.823 -0.568 0.000 1.081 169 V HN 0.722 nan 8.190 nan 0.000 0.449 170 D N 2.731 122.997 120.400 -0.224 0.000 2.567 170 D HA -0.072 4.568 4.640 -0.000 0.000 0.228 170 D C 0.460 176.702 176.300 -0.097 0.000 1.185 170 D CA 0.702 54.611 54.000 -0.152 0.000 0.874 170 D CB 0.707 41.444 40.800 -0.104 0.000 1.219 170 D HN 0.465 nan 8.370 nan 0.000 0.494 171 D N 0.793 121.159 120.400 -0.057 0.000 2.560 171 D HA -0.060 4.580 4.640 -0.000 0.000 0.226 171 D C 0.163 176.465 176.300 0.004 0.000 1.222 171 D CA 1.163 55.160 54.000 -0.006 0.000 0.880 171 D CB 0.469 41.271 40.800 0.004 0.000 1.234 171 D HN 0.418 nan 8.370 nan 0.000 0.515 172 D N -1.304 119.112 120.400 0.027 0.000 2.648 172 D HA 0.067 4.707 4.640 -0.000 0.000 0.244 172 D C 0.415 176.733 176.300 0.030 0.000 1.244 172 D CA -0.515 53.500 54.000 0.026 0.000 0.772 172 D CB 0.991 41.812 40.800 0.036 0.000 1.379 172 D HN 0.184 nan 8.370 nan 0.000 0.428 173 E N 0.228 120.442 120.200 0.023 0.000 2.033 173 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 173 E C 1.233 177.846 176.600 0.022 0.000 1.011 173 E CA 1.029 57.441 56.400 0.020 0.000 0.815 173 E CB -0.090 29.619 29.700 0.015 0.000 0.755 173 E HN 0.380 nan 8.360 nan 0.000 0.451 174 N N 0.947 119.661 118.700 0.024 0.000 2.025 174 N HA -0.115 4.625 4.740 -0.000 0.000 0.194 174 N C 0.465 175.988 175.510 0.022 0.000 1.044 174 N CA 0.919 53.981 53.050 0.020 0.000 0.851 174 N CB -0.036 38.464 38.487 0.021 0.000 1.036 174 N HN 0.060 nan 8.380 nan 0.000 0.422 175 N N 0.144 118.869 118.700 0.042 0.000 2.352 175 N HA 0.274 5.013 4.740 -0.000 0.000 0.291 175 N C -2.903 172.675 175.510 0.114 0.000 1.040 175 N CA -1.547 51.536 53.050 0.054 0.000 0.864 175 N CB 2.568 41.061 38.487 0.010 0.000 1.440 175 N HN 0.006 nan 8.380 nan 0.000 0.483 176 P HA -0.014 nan 4.420 nan 0.000 0.271 176 P C 0.144 177.541 177.300 0.162 0.000 1.244 176 P CA -0.190 62.989 63.100 0.131 0.000 0.793 176 P CB 0.482 32.282 31.700 0.167 0.000 0.984 177 S N 0.559 116.285 115.700 0.044 0.000 2.558 177 S HA 0.002 4.472 4.470 -0.000 0.000 0.297 177 S C 0.114 174.662 174.600 -0.086 0.000 1.283 177 S CA 0.451 58.590 58.200 -0.102 0.000 1.044 177 S CB -0.799 62.298 63.200 -0.171 0.000 0.789 177 S HN 0.872 nan 8.310 nan 0.000 0.500 178 H N 0.985 119.902 119.070 -0.256 0.000 2.984 178 H HA 0.193 4.749 4.556 -0.000 0.000 0.298 178 H C -2.041 173.120 175.328 -0.278 0.000 1.378 178 H CA -0.799 55.098 56.048 -0.251 0.000 1.241 178 H CB -0.466 29.245 29.762 -0.084 0.000 1.894 178 H HN 0.535 nan 8.280 nan 0.000 0.511 179 Y N 1.573 121.902 120.300 0.048 0.000 2.307 179 Y HA 0.350 4.900 4.550 -0.000 0.000 0.324 179 Y C -1.814 174.193 175.900 0.179 0.000 1.238 179 Y CA -1.379 56.725 58.100 0.006 0.000 1.280 179 Y CB 0.838 39.275 38.460 -0.039 0.000 1.248 179 Y HN 0.399 nan 8.280 nan 0.000 0.508 180 P HA 0.105 nan 4.420 nan 0.000 0.283 180 P C -1.174 176.288 177.300 0.271 0.000 1.271 180 P CA -0.530 62.732 63.100 0.270 0.000 0.841 180 P CB 0.937 32.728 31.700 0.151 0.000 1.122 181 H N 1.986 121.153 119.070 0.161 0.000 3.026 181 H HA 0.080 4.636 4.556 -0.000 0.000 0.289 181 H C -1.345 173.990 175.328 0.011 0.000 1.022 181 H CA -1.336 54.800 56.048 0.145 0.000 1.477 181 H CB 0.472 30.338 29.762 0.173 0.000 1.510 181 H HN 0.216 nan 8.280 nan 0.000 0.535 182 P HA -0.197 nan 4.420 nan 0.000 0.216 182 P C -0.121 177.021 177.300 -0.264 0.000 1.150 182 P CA 1.444 64.438 63.100 -0.177 0.000 0.843 182 P CB 0.101 31.525 31.700 -0.461 0.000 0.787 183 Y N -1.230 119.020 120.300 -0.083 0.000 2.625 183 Y HA 0.154 4.704 4.550 -0.000 0.000 0.285 183 Y C 2.042 177.769 175.900 -0.287 0.000 1.168 183 Y CA -0.197 57.820 58.100 -0.139 0.000 1.250 183 Y CB -0.406 38.035 38.460 -0.030 0.000 1.130 183 Y HN 0.009 nan 8.280 nan 0.000 0.526 184 E N -0.258 119.799 120.200 -0.239 0.000 2.077 184 E HA -0.289 4.061 4.350 -0.000 0.000 0.193 184 E C 1.608 178.194 176.600 -0.024 0.000 0.989 184 E CA 1.451 57.720 56.400 -0.219 0.000 0.800 184 E CB -0.107 29.551 29.700 -0.070 0.000 0.746 184 E HN 0.591 nan 8.360 nan 0.000 0.452 185 Y N 2.352 122.592 120.300 -0.100 0.000 2.060 185 Y HA -0.259 4.291 4.550 -0.000 0.000 0.276 185 Y C 2.308 178.192 175.900 -0.027 0.000 1.127 185 Y CA 2.420 60.457 58.100 -0.105 0.000 1.104 185 Y CB -0.339 37.989 38.460 -0.220 0.000 0.983 185 Y HN 0.101 nan 8.280 nan 0.000 0.483 186 E N 0.515 120.744 120.200 0.049 0.000 2.130 186 E HA -0.263 4.087 4.350 -0.000 0.000 0.196 186 E C 2.346 178.920 176.600 -0.043 0.000 0.998 186 E CA 1.958 58.364 56.400 0.009 0.000 0.806 186 E CB -1.133 28.678 29.700 0.184 0.000 0.738 186 E HN 0.665 nan 8.360 nan 0.000 0.459 187 I N 1.597 122.148 120.570 -0.031 0.000 2.335 187 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 187 I C 1.762 177.823 176.117 -0.094 0.000 1.129 187 I CA 1.384 62.635 61.300 -0.081 0.000 1.402 187 I CB -0.220 37.722 38.000 -0.096 0.000 1.069 187 I HN -0.016 nan 8.210 nan 0.000 0.424 188 D N -0.619 119.746 120.400 -0.059 0.000 2.216 188 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 188 D C 1.996 178.209 176.300 -0.145 0.000 0.960 188 D CA 1.227 55.194 54.000 -0.055 0.000 0.861 188 D CB -0.014 40.801 40.800 0.025 0.000 0.985 188 D HN 0.398 nan 8.370 nan 0.000 0.493 189 H N 0.478 119.330 119.070 -0.364 0.000 2.388 189 H HA 0.197 4.753 4.556 -0.000 0.000 0.304 189 H C 0.567 175.764 175.328 -0.219 0.000 1.049 189 H CA 0.305 56.145 56.048 -0.347 0.000 1.371 189 H CB -0.127 29.264 29.762 -0.618 0.000 1.436 189 H HN 0.009 nan 8.280 nan 0.000 0.544 190 Q N 1.817 121.575 119.800 -0.071 0.000 2.274 190 Q HA 0.036 4.376 4.340 -0.000 0.000 0.280 190 Q C -0.364 175.547 176.000 -0.148 0.000 1.047 190 Q CA 0.178 55.934 55.803 -0.079 0.000 0.907 190 Q CB 0.575 29.275 28.738 -0.062 0.000 1.171 190 Q HN 0.449 nan 8.270 nan 0.000 0.381 191 E N 1.655 121.800 120.200 -0.092 0.000 2.392 191 E HA 0.043 4.393 4.350 -0.000 0.000 0.259 191 E C -1.010 175.536 176.600 -0.090 0.000 1.108 191 E CA -0.175 56.181 56.400 -0.073 0.000 0.916 191 E CB 0.520 30.223 29.700 0.004 0.000 0.989 191 E HN 0.394 nan 8.360 nan 0.000 0.432 192 Y N 0.871 121.189 120.300 0.030 0.000 2.326 192 Y HA 0.005 4.555 4.550 -0.000 0.000 0.333 192 Y C 0.776 176.701 175.900 0.041 0.000 1.240 192 Y CA -0.392 57.734 58.100 0.043 0.000 1.365 192 Y CB 0.741 39.238 38.460 0.061 0.000 1.289 192 Y HN 0.408 nan 8.280 nan 0.000 0.548 193 S N 2.919 118.762 115.700 0.238 0.000 2.546 193 S HA 0.020 4.490 4.470 -0.000 0.000 0.290 193 S C -2.029 172.651 174.600 0.133 0.000 1.290 193 S CA -1.047 57.239 58.200 0.143 0.000 1.069 193 S CB 0.752 64.027 63.200 0.124 0.000 0.846 193 S HN 0.482 nan 8.310 nan 0.000 0.495 194 P HA -0.173 nan 4.420 nan 0.000 0.220 194 P C 1.290 178.624 177.300 0.057 0.000 1.144 194 P CA 1.191 64.333 63.100 0.070 0.000 0.800 194 P CB -0.032 31.698 31.700 0.050 0.000 0.772 195 E N -0.711 119.523 120.200 0.058 0.000 2.502 195 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 195 E C 1.682 178.307 176.600 0.041 0.000 1.062 195 E CA 0.209 56.633 56.400 0.040 0.000 0.867 195 E CB -0.717 29.005 29.700 0.037 0.000 0.888 195 E HN 0.319 nan 8.360 nan 0.000 0.510 196 I N 0.487 121.098 120.570 0.068 0.000 3.030 196 I HA -0.038 4.132 4.170 -0.000 0.000 0.270 196 I C 1.657 177.784 176.117 0.017 0.000 1.211 196 I CA 0.241 61.580 61.300 0.065 0.000 1.479 196 I CB 0.303 38.361 38.000 0.097 0.000 1.105 196 I HN 0.084 nan 8.210 nan 0.000 0.447 197 L N 0.386 121.623 121.223 0.024 0.000 2.591 197 L HA 0.127 4.467 4.340 -0.000 0.000 0.228 197 L C 0.403 177.271 176.870 -0.004 0.000 1.133 197 L CA 0.124 54.971 54.840 0.011 0.000 0.880 197 L CB -0.163 41.913 42.059 0.028 0.000 1.033 197 L HN 0.227 nan 8.230 nan 0.000 0.450 198 Q N 0.291 120.084 119.800 -0.012 0.000 2.245 198 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 198 Q C -0.512 175.458 176.000 -0.049 0.000 0.942 198 Q CA -0.531 55.259 55.803 -0.023 0.000 0.896 198 Q CB 2.713 31.443 28.738 -0.014 0.000 1.272 198 Q HN 0.141 nan 8.270 nan 0.000 0.442 199 I N 2.667 123.209 120.570 -0.046 0.000 2.471 199 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 199 I C 0.208 176.289 176.117 -0.059 0.000 1.079 199 I CA 0.343 61.606 61.300 -0.062 0.000 1.398 199 I CB 0.329 38.302 38.000 -0.044 0.000 1.403 199 I HN 0.400 nan 8.210 nan 0.000 0.530 200 R N 4.020 124.471 120.500 -0.082 0.000 2.837 200 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 200 R C -0.994 175.265 176.300 -0.069 0.000 0.993 200 R CA -1.152 54.908 56.100 -0.067 0.000 0.931 200 R CB 1.806 32.066 30.300 -0.068 0.000 1.206 200 R HN 0.411 nan 8.270 nan 0.000 0.474 201 E N 2.550 122.722 120.200 -0.046 0.000 2.465 201 E HA -0.054 4.296 4.350 -0.000 0.000 0.260 201 E C -0.256 176.313 176.600 -0.050 0.000 0.980 201 E CA 0.404 56.781 56.400 -0.038 0.000 0.927 201 E CB 0.337 30.023 29.700 -0.023 0.000 0.934 201 E HN 0.327 nan 8.360 nan 0.000 0.459 202 E N 2.855 123.024 120.200 -0.052 0.000 2.349 202 E HA 0.294 4.644 4.350 -0.000 0.000 0.265 202 E C -0.327 176.256 176.600 -0.029 0.000 1.064 202 E CA -0.429 55.935 56.400 -0.060 0.000 0.886 202 E CB 0.900 30.564 29.700 -0.060 0.000 1.036 202 E HN 0.368 nan 8.360 nan 0.000 0.413 203 I N 2.513 123.069 120.570 -0.025 0.000 2.355 203 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 203 I C -2.212 173.906 176.117 0.001 0.000 0.999 203 I CA -2.613 58.681 61.300 -0.010 0.000 1.163 203 I CB 1.424 39.416 38.000 -0.013 0.000 1.316 203 I HN 0.332 nan 8.210 nan 0.000 0.454 204 P HA 0.076 nan 4.420 nan 0.000 0.269 204 P C -0.417 176.893 177.300 0.017 0.000 1.215 204 P CA -0.137 62.987 63.100 0.039 0.000 0.780 204 P CB 0.483 32.214 31.700 0.052 0.000 0.898 205 S N 1.799 117.521 115.700 0.037 0.000 2.572 205 S HA 0.090 4.560 4.470 -0.000 0.000 0.279 205 S C 0.387 174.954 174.600 -0.054 0.000 1.341 205 S CA -0.379 57.769 58.200 -0.085 0.000 1.043 205 S CB 0.017 63.185 63.200 -0.054 0.000 0.887 205 S HN 0.246 nan 8.310 nan 0.000 0.516 206 K N 1.896 122.203 120.400 -0.155 0.000 2.355 206 K HA 0.085 4.405 4.320 -0.000 0.000 0.270 206 K C 0.587 177.267 176.600 0.134 0.000 1.003 206 K CA -0.034 56.238 56.287 -0.024 0.000 0.957 206 K CB 0.596 33.056 32.500 -0.066 0.000 0.939 206 K HN 0.616 nan 8.250 nan 0.000 0.482 207 S N 3.376 119.157 115.700 0.134 0.000 2.544 207 S HA -0.078 4.392 4.470 -0.000 0.000 0.290 207 S C 1.360 176.091 174.600 0.219 0.000 1.276 207 S CA -0.443 57.873 58.200 0.194 0.000 1.075 207 S CB -0.008 63.270 63.200 0.131 0.000 0.849 207 S HN 0.644 nan 8.310 nan 0.000 0.494 208 W N 4.888 126.208 121.300 0.034 0.000 2.304 208 W HA -0.184 4.475 4.660 -0.000 0.000 0.315 208 W C 0.787 177.265 176.519 -0.068 0.000 1.233 208 W CA 2.057 59.318 57.345 -0.139 0.000 1.261 208 W CB -0.393 28.955 29.460 -0.185 0.000 1.150 208 W HN 0.777 nan 8.180 nan 0.000 0.494 209 D N -0.125 120.434 120.400 0.265 0.000 2.347 209 D HA -0.104 4.536 4.640 -0.000 0.000 0.215 209 D C 1.159 177.490 176.300 0.051 0.000 0.976 209 D CA 0.939 55.035 54.000 0.161 0.000 0.884 209 D CB -0.466 40.437 40.800 0.171 0.000 0.915 209 D HN 0.139 nan 8.370 nan 0.000 0.526 210 D N 0.079 120.499 120.400 0.034 0.000 2.371 210 D HA -0.029 4.611 4.640 -0.000 0.000 0.221 210 D C 0.508 176.782 176.300 -0.043 0.000 0.986 210 D CA 0.458 54.460 54.000 0.003 0.000 0.899 210 D CB 0.257 41.065 40.800 0.013 0.000 0.902 210 D HN 0.147 nan 8.370 nan 0.000 0.530 211 S N -1.420 114.224 115.700 -0.093 0.000 2.565 211 S HA 0.527 4.997 4.470 -0.000 0.000 0.269 211 S C -0.679 173.799 174.600 -0.202 0.000 1.153 211 S CA -0.990 57.128 58.200 -0.136 0.000 0.835 211 S CB 1.521 64.627 63.200 -0.156 0.000 1.122 211 S HN -0.075 nan 8.310 nan 0.000 0.462 212 V N -1.029 118.781 119.914 -0.173 0.000 2.834 212 V HA 0.839 4.959 4.120 -0.000 0.000 0.313 212 V C -2.565 173.400 176.094 -0.215 0.000 1.060 212 V CA -2.393 59.799 62.300 -0.180 0.000 0.989 212 V CB 0.772 32.538 31.823 -0.094 0.000 1.041 212 V HN 0.901 nan 8.190 nan 0.000 0.459 213 P HA 0.376 nan 4.420 nan 0.000 0.275 213 P C -0.584 176.662 177.300 -0.090 0.000 1.228 213 P CA -0.146 62.840 63.100 -0.190 0.000 0.786 213 P CB 0.925 32.545 31.700 -0.132 0.000 0.927 214 I N 2.856 123.342 120.570 -0.140 0.000 2.301 214 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 214 I C 0.849 177.049 176.117 0.139 0.000 1.046 214 I CA -0.589 60.692 61.300 -0.031 0.000 1.282 214 I CB 0.437 38.334 38.000 -0.172 0.000 1.409 214 I HN 0.354 nan 8.210 nan 0.000 0.484 215 W N 8.025 129.332 121.300 0.011 0.000 2.304 215 W HA 0.369 5.028 4.660 -0.000 0.000 0.313 215 W C -1.374 175.179 176.519 0.056 0.000 1.323 215 W CA -0.314 57.052 57.345 0.034 0.000 1.223 215 W CB 1.128 30.597 29.460 0.016 0.000 1.237 215 W HN 0.145 nan 8.180 nan 0.000 0.535 216 V N 7.666 127.242 119.914 -0.563 0.000 2.349 216 V HA 0.080 4.200 4.120 -0.000 0.000 0.284 216 V C 0.017 175.789 176.094 -0.536 0.000 1.014 216 V CA -0.328 61.746 62.300 -0.377 0.000 0.826 216 V CB 1.423 33.105 31.823 -0.235 0.000 1.009 216 V HN 0.610 nan 8.190 nan 0.000 0.431 217 D N 1.184 121.410 120.400 -0.290 0.000 2.602 217 D HA 0.128 4.767 4.640 -0.000 0.000 0.265 217 D C 0.247 176.532 176.300 -0.025 0.000 1.454 217 D CA -0.070 53.841 54.000 -0.148 0.000 0.795 217 D CB 0.793 41.620 40.800 0.046 0.000 1.140 217 D HN 0.367 nan 8.370 nan 0.000 0.486 218 T N -0.368 114.164 114.554 -0.036 0.000 2.942 218 T HA 0.417 4.767 4.350 -0.000 0.000 0.289 218 T C 1.257 175.932 174.700 -0.041 0.000 1.044 218 T CA 0.024 62.118 62.100 -0.010 0.000 1.023 218 T CB 1.956 70.833 68.868 0.015 0.000 1.123 218 T HN 0.042 nan 8.240 nan 0.000 0.512 219 S N 0.209 115.891 115.700 -0.030 0.000 2.395 219 S HA -0.105 4.365 4.470 -0.000 0.000 0.225 219 S C 2.103 176.674 174.600 -0.049 0.000 1.027 219 S CA 1.408 59.581 58.200 -0.046 0.000 0.965 219 S CB -0.876 62.306 63.200 -0.029 0.000 0.812 219 S HN 0.855 nan 8.310 nan 0.000 0.482 220 T N 0.538 115.074 114.554 -0.029 0.000 2.857 220 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 220 T C 1.626 176.308 174.700 -0.031 0.000 1.048 220 T CA 1.050 63.135 62.100 -0.025 0.000 1.139 220 T CB -0.549 68.314 68.868 -0.009 0.000 0.874 220 T HN 0.531 nan 8.240 nan 0.000 0.455 221 E N 0.878 121.061 120.200 -0.027 0.000 2.106 221 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 221 E C 2.043 178.598 176.600 -0.074 0.000 0.984 221 E CA 0.789 57.173 56.400 -0.025 0.000 0.806 221 E CB -0.267 29.427 29.700 -0.010 0.000 0.750 221 E HN 0.306 nan 8.360 nan 0.000 0.458 222 L N 1.453 122.614 121.223 -0.104 0.000 2.093 222 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 222 L C 2.234 179.012 176.870 -0.154 0.000 1.085 222 L CA 1.775 56.521 54.840 -0.156 0.000 0.755 222 L CB -0.205 41.758 42.059 -0.160 0.000 0.904 222 L HN -0.033 nan 8.230 nan 0.000 0.435 223 E N -0.336 119.798 120.200 -0.110 0.000 2.031 223 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 223 E C 2.292 178.839 176.600 -0.088 0.000 0.994 223 E CA 1.763 58.106 56.400 -0.095 0.000 0.800 223 E CB -0.389 29.272 29.700 -0.065 0.000 0.752 223 E HN 0.675 nan 8.360 nan 0.000 0.447 224 S N 0.331 115.992 115.700 -0.066 0.000 2.359 224 S HA -0.280 4.190 4.470 -0.000 0.000 0.224 224 S C 2.235 176.790 174.600 -0.075 0.000 1.035 224 S CA 1.573 59.747 58.200 -0.043 0.000 1.018 224 S CB -0.650 62.547 63.200 -0.005 0.000 0.876 224 S HN 0.442 nan 8.310 nan 0.000 0.448 225 M N 0.829 120.337 119.600 -0.153 0.000 2.080 225 M HA -0.082 4.398 4.480 -0.000 0.000 0.260 225 M C 2.207 178.327 176.300 -0.299 0.000 1.068 225 M CA 1.749 56.829 55.300 -0.367 0.000 1.109 225 M CB -0.375 31.833 32.600 -0.654 0.000 1.342 225 M HN 0.420 nan 8.290 nan 0.000 0.405 226 L N 0.942 122.030 121.223 -0.226 0.000 2.042 226 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 226 L C 2.033 178.840 176.870 -0.104 0.000 1.076 226 L CA 2.047 56.787 54.840 -0.167 0.000 0.749 226 L CB -0.928 41.041 42.059 -0.151 0.000 0.893 226 L HN 0.308 nan 8.230 nan 0.000 0.432 227 E N -0.307 119.843 120.200 -0.082 0.000 2.110 227 E HA -0.235 4.114 4.350 -0.000 0.000 0.193 227 E C 1.902 178.484 176.600 -0.031 0.000 0.988 227 E CA 1.329 57.703 56.400 -0.045 0.000 0.804 227 E CB -0.297 29.384 29.700 -0.032 0.000 0.745 227 E HN 0.681 nan 8.360 nan 0.000 0.458 228 D N -0.804 119.574 120.400 -0.037 0.000 2.123 228 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 228 D C 1.846 178.141 176.300 -0.007 0.000 0.976 228 D CA 0.684 54.687 54.000 0.004 0.000 0.831 228 D CB -0.017 40.826 40.800 0.071 0.000 0.974 228 D HN 0.167 nan 8.370 nan 0.000 0.469 229 L N 0.122 121.310 121.223 -0.058 0.000 2.141 229 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 229 L C 2.351 179.217 176.870 -0.007 0.000 1.094 229 L CA 0.905 55.724 54.840 -0.034 0.000 0.763 229 L CB -0.380 41.643 42.059 -0.060 0.000 0.908 229 L HN 0.011 nan 8.230 nan 0.000 0.437 230 K N 0.069 120.461 120.400 -0.013 0.000 2.280 230 K HA -0.071 4.249 4.320 -0.000 0.000 0.202 230 K C 0.527 177.130 176.600 0.006 0.000 1.047 230 K CA 0.634 56.921 56.287 -0.000 0.000 0.942 230 K CB -0.144 32.352 32.500 -0.006 0.000 0.739 230 K HN 0.317 nan 8.250 nan 0.000 0.457 231 N N 1.938 120.641 118.700 0.006 0.000 2.920 231 N HA 0.019 4.759 4.740 -0.000 0.000 0.310 231 N C -0.537 174.980 175.510 0.012 0.000 1.384 231 N CA 0.257 53.313 53.050 0.010 0.000 1.083 231 N CB 0.837 39.330 38.487 0.011 0.000 1.389 231 N HN 0.221 nan 8.380 nan 0.000 0.521 232 T N -3.379 111.182 114.554 0.011 0.000 2.865 232 T HA 0.464 4.814 4.350 -0.000 0.000 0.294 232 T C 0.675 175.381 174.700 0.010 0.000 1.119 232 T CA -0.586 61.520 62.100 0.009 0.000 1.007 232 T CB 2.389 71.259 68.868 0.004 0.000 1.225 232 T HN -0.287 nan 8.240 nan 0.000 0.515 233 K N 0.303 120.709 120.400 0.010 0.000 2.370 233 K HA 0.307 4.627 4.320 -0.000 0.000 0.194 233 K C 0.343 176.946 176.600 0.004 0.000 1.070 233 K CA 0.446 56.745 56.287 0.019 0.000 0.998 233 K CB 0.347 32.865 32.500 0.031 0.000 0.911 233 K HN 0.818 nan 8.250 nan 0.000 0.533 234 E N 0.474 120.660 120.200 -0.024 0.000 2.390 234 E HA 0.276 4.626 4.350 -0.000 0.000 0.280 234 E C -0.835 175.703 176.600 -0.104 0.000 0.992 234 E CA -0.856 55.488 56.400 -0.093 0.000 0.790 234 E CB 0.898 30.502 29.700 -0.160 0.000 1.248 234 E HN 0.030 nan 8.360 nan 0.000 0.447 235 I N -2.225 118.252 120.570 -0.156 0.000 2.894 235 I HA 0.895 5.065 4.170 -0.000 0.000 0.302 235 I C -1.010 174.972 176.117 -0.224 0.000 1.188 235 I CA -1.295 59.917 61.300 -0.147 0.000 1.014 235 I CB 2.218 40.154 38.000 -0.107 0.000 1.242 235 I HN 0.650 nan 8.210 nan 0.000 0.430 236 A N 4.440 127.140 122.820 -0.200 0.000 2.305 236 A HA 0.846 5.166 4.320 -0.000 0.000 0.322 236 A C -0.651 176.735 177.584 -0.330 0.000 1.187 236 A CA -0.559 51.333 52.037 -0.242 0.000 0.825 236 A CB 1.341 20.256 19.000 -0.141 0.000 1.164 236 A HN 0.589 nan 8.150 nan 0.000 0.498 237 V N 2.076 121.629 119.914 -0.602 0.000 2.876 237 V HA 0.674 4.793 4.120 -0.000 0.000 0.312 237 V C -0.785 174.921 176.094 -0.647 0.000 1.085 237 V CA -0.577 61.291 62.300 -0.720 0.000 0.945 237 V CB 2.155 33.242 31.823 -1.226 0.000 1.017 237 V HN 1.029 nan 8.190 nan 0.000 0.428 238 D N 1.285 121.523 120.400 -0.272 0.000 2.643 238 D HA 0.744 5.384 4.640 -0.000 0.000 0.283 238 D C -1.607 174.703 176.300 0.016 0.000 1.242 238 D CA -0.257 53.715 54.000 -0.046 0.000 0.863 238 D CB 2.250 43.050 40.800 0.001 0.000 1.382 238 D HN 0.440 nan 8.370 nan 0.000 0.444 239 L N 0.280 121.548 121.223 0.075 0.000 2.409 239 L HA 0.535 4.875 4.340 -0.000 0.000 0.255 239 L C -0.656 176.163 176.870 -0.085 0.000 1.027 239 L CA -0.912 53.951 54.840 0.037 0.000 0.834 239 L CB 2.313 44.483 42.059 0.185 0.000 1.426 239 L HN 0.182 nan 8.230 nan 0.000 0.411 240 E N 0.610 120.669 120.200 -0.236 0.000 2.210 240 E HA 0.393 4.742 4.350 -0.000 0.000 0.266 240 E C -1.496 174.942 176.600 -0.270 0.000 0.883 240 E CA -0.466 55.635 56.400 -0.499 0.000 0.761 240 E CB 2.573 31.630 29.700 -1.071 0.000 1.156 240 E HN 0.440 nan 8.360 nan 0.000 0.412 241 H N 1.727 120.555 119.070 -0.402 0.000 2.621 241 H HA 0.417 4.972 4.556 -0.000 0.000 0.360 241 H C -1.251 174.001 175.328 -0.125 0.000 1.163 241 H CA -0.571 55.174 56.048 -0.504 0.000 1.194 241 H CB 1.941 30.915 29.762 -1.314 0.000 1.649 241 H HN 0.563 nan 8.280 nan 0.000 0.532 242 H N 2.100 120.792 119.070 -0.630 0.000 2.759 242 H HA 0.179 4.734 4.556 -0.000 0.000 0.354 242 H C -0.589 174.492 175.328 -0.412 0.000 1.074 242 H CA -0.577 55.300 56.048 -0.286 0.000 1.226 242 H CB 1.243 30.935 29.762 -0.117 0.000 1.648 242 H HN 0.758 nan 8.280 nan 0.000 0.529 243 D N 3.082 122.994 120.400 -0.813 0.000 2.530 243 D HA -0.114 4.526 4.640 -0.000 0.000 0.253 243 D C 0.473 176.558 176.300 -0.358 0.000 1.338 243 D CA -0.136 53.579 54.000 -0.475 0.000 0.806 243 D CB -0.664 40.061 40.800 -0.125 0.000 1.160 243 D HN 0.474 nan 8.370 nan 0.000 0.514 244 Y N 2.191 122.066 120.300 -0.709 0.000 2.243 244 Y HA 0.177 4.727 4.550 -0.000 0.000 0.293 244 Y C 0.987 176.797 175.900 -0.149 0.000 1.124 244 Y CA 1.161 59.113 58.100 -0.247 0.000 1.159 244 Y CB 0.315 38.745 38.460 -0.049 0.000 1.008 244 Y HN -0.224 nan 8.280 nan 0.000 0.527 245 R N 0.677 121.109 120.500 -0.113 0.000 3.039 245 R HA 0.295 4.634 4.340 -0.000 0.000 0.336 245 R C -0.595 175.649 176.300 -0.094 0.000 1.258 245 R CA 0.011 55.992 56.100 -0.198 0.000 1.125 245 R CB -0.197 30.051 30.300 -0.086 0.000 1.427 245 R HN 0.163 nan 8.270 nan 0.000 0.588 246 S N -1.100 114.532 115.700 -0.113 0.000 2.537 246 S HA 0.214 4.684 4.470 -0.000 0.000 0.271 246 S C -0.265 174.311 174.600 -0.039 0.000 1.148 246 S CA -0.642 57.538 58.200 -0.032 0.000 0.868 246 S CB 1.057 64.259 63.200 0.004 0.000 1.115 246 S HN 0.232 nan 8.310 nan 0.000 0.461 247 Y N 3.408 123.649 120.300 -0.098 0.000 2.153 247 Y HA 0.099 4.649 4.550 -0.000 0.000 0.289 247 Y C 1.338 177.176 175.900 -0.104 0.000 1.119 247 Y CA 1.885 59.883 58.100 -0.171 0.000 1.116 247 Y CB -0.356 37.911 38.460 -0.321 0.000 1.004 247 Y HN 0.831 nan 8.280 nan 0.000 0.501 248 Y N 0.006 120.352 120.300 0.077 0.000 2.397 248 Y HA 0.365 4.915 4.550 0.000 0.000 0.292 248 Y C 1.258 177.176 175.900 0.029 0.000 1.115 248 Y CA 0.590 58.728 58.100 0.063 0.000 1.208 248 Y CB -0.184 38.411 38.460 0.225 0.000 1.046 248 Y HN 0.199 nan 8.280 nan 0.000 0.552 249 G N 0.398 109.271 108.800 0.121 0.000 2.459 249 G HA2 0.140 4.100 3.960 -0.000 0.000 0.685 249 G HA3 0.140 4.100 3.960 -0.000 0.000 0.685 249 G C -1.316 173.497 174.900 -0.145 0.000 1.303 249 G CA -0.608 44.430 45.100 -0.104 0.000 0.907 249 G HN 0.339 nan 8.290 nan 0.000 0.632 250 I N -2.373 117.941 120.570 -0.427 0.000 2.656 250 I HA 0.731 4.901 4.170 -0.000 0.000 0.292 250 I C -0.083 175.820 176.117 -0.357 0.000 1.144 250 I CA -1.566 59.608 61.300 -0.210 0.000 1.038 250 I CB 2.184 40.227 38.000 0.072 0.000 1.244 250 I HN 0.443 nan 8.210 nan 0.000 0.420 251 V N 4.128 123.941 119.914 -0.167 0.000 2.470 251 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 251 V C 0.727 176.791 176.094 -0.051 0.000 1.040 251 V CA -0.045 62.185 62.300 -0.115 0.000 1.008 251 V CB 0.743 32.544 31.823 -0.037 0.000 0.990 251 V HN 1.064 nan 8.190 nan 0.000 0.477 252 C N 4.770 124.052 119.300 -0.030 0.000 2.735 252 C HA 0.512 4.972 4.460 -0.000 0.000 0.271 252 C C 0.306 175.337 174.990 0.068 0.000 1.281 252 C CA 0.024 59.082 59.018 0.066 0.000 1.719 252 C CB -0.661 27.180 27.740 0.168 0.000 2.024 252 C HN 0.719 nan 8.230 nan 0.000 0.566 253 L N -0.453 120.762 121.223 -0.013 0.000 2.582 253 L HA 0.631 4.971 4.340 -0.000 0.000 0.257 253 L C -1.346 175.474 176.870 -0.083 0.000 0.974 253 L CA -0.404 54.409 54.840 -0.044 0.000 0.851 253 L CB 1.647 43.697 42.059 -0.015 0.000 1.424 253 L HN 0.123 nan 8.230 nan 0.000 0.412 254 M N 2.620 122.167 119.600 -0.089 0.000 2.327 254 M HA 0.580 5.060 4.480 -0.000 0.000 0.298 254 M C -1.784 174.477 176.300 -0.064 0.000 1.065 254 M CA -0.369 54.897 55.300 -0.056 0.000 0.916 254 M CB 1.940 34.517 32.600 -0.039 0.000 1.630 254 M HN 0.716 nan 8.290 nan 0.000 0.442 255 Q N 4.818 124.587 119.800 -0.052 0.000 2.316 255 Q HA 0.714 5.054 4.340 -0.000 0.000 0.264 255 Q C -1.344 174.631 176.000 -0.042 0.000 0.987 255 Q CA -0.159 55.620 55.803 -0.040 0.000 0.852 255 Q CB 2.578 31.289 28.738 -0.044 0.000 1.287 255 Q HN 0.673 nan 8.270 nan 0.000 0.448 256 I N 1.107 121.682 120.570 0.008 0.000 2.499 256 I HA 0.468 4.638 4.170 -0.000 0.000 0.288 256 I C -0.761 175.401 176.117 0.075 0.000 1.048 256 I CA -0.688 60.622 61.300 0.016 0.000 1.062 256 I CB 2.262 40.286 38.000 0.041 0.000 1.238 256 I HN 0.462 nan 8.210 nan 0.000 0.426 257 S N 3.127 118.822 115.700 -0.007 0.000 2.532 257 S HA 0.618 5.088 4.470 -0.000 0.000 0.299 257 S C -0.023 174.561 174.600 -0.026 0.000 1.105 257 S CA -0.691 57.494 58.200 -0.025 0.000 1.018 257 S CB 2.077 65.213 63.200 -0.106 0.000 1.021 257 S HN 0.767 nan 8.310 nan 0.000 0.483 258 T N 0.362 114.916 114.554 0.001 0.000 2.893 258 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 258 T C 1.152 175.814 174.700 -0.064 0.000 0.991 258 T CA -0.866 61.231 62.100 -0.006 0.000 0.950 258 T CB 0.613 69.511 68.868 0.051 0.000 1.223 258 T HN 0.329 nan 8.240 nan 0.000 0.585 259 R N 0.437 120.906 120.500 -0.052 0.000 2.120 259 R HA 0.001 4.340 4.340 -0.000 0.000 0.234 259 R C 2.060 178.305 176.300 -0.092 0.000 1.123 259 R CA 1.138 57.196 56.100 -0.071 0.000 0.975 259 R CB -0.513 29.763 30.300 -0.039 0.000 0.866 259 R HN 0.687 nan 8.270 nan 0.000 0.446 260 E N 0.097 120.252 120.200 -0.074 0.000 2.102 260 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 260 E C 0.461 176.980 176.600 -0.134 0.000 0.971 260 E CA 0.696 57.044 56.400 -0.086 0.000 0.821 260 E CB 0.352 30.019 29.700 -0.055 0.000 0.777 260 E HN 0.077 nan 8.360 nan 0.000 0.460 261 R N 0.564 120.963 120.500 -0.168 0.000 2.855 261 R HA 0.372 4.712 4.340 -0.000 0.000 0.266 261 R C -0.941 175.169 176.300 -0.317 0.000 1.034 261 R CA -0.643 55.288 56.100 -0.282 0.000 0.944 261 R CB 0.920 30.972 30.300 -0.414 0.000 1.219 261 R HN -0.076 nan 8.270 nan 0.000 0.474 262 D N 1.184 121.363 120.400 -0.368 0.000 2.278 262 D HA 0.348 4.988 4.640 -0.000 0.000 0.245 262 D C -0.655 175.436 176.300 -0.348 0.000 1.052 262 D CA -0.116 53.718 54.000 -0.276 0.000 0.834 262 D CB 1.265 41.924 40.800 -0.235 0.000 1.194 262 D HN 0.226 nan 8.370 nan 0.000 0.481 263 Y N 0.662 120.906 120.300 -0.093 0.000 2.377 263 Y HA 0.455 5.004 4.550 -0.000 0.000 0.339 263 Y C 0.137 175.980 175.900 -0.095 0.000 1.011 263 Y CA -0.789 57.258 58.100 -0.089 0.000 1.093 263 Y CB 1.707 40.110 38.460 -0.095 0.000 1.201 263 Y HN 0.104 nan 8.280 nan 0.000 0.455 264 L N 4.449 125.708 121.223 0.059 0.000 2.342 264 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 264 L C -1.165 175.507 176.870 -0.331 0.000 0.997 264 L CA -0.908 53.905 54.840 -0.045 0.000 0.838 264 L CB 1.258 43.404 42.059 0.145 0.000 1.224 264 L HN 0.333 nan 8.230 nan 0.000 0.416 265 V N 1.636 121.368 119.914 -0.304 0.000 2.370 265 V HA 0.177 4.296 4.120 -0.000 0.000 0.279 265 V C 0.035 175.875 176.094 -0.424 0.000 1.029 265 V CA -0.610 61.452 62.300 -0.397 0.000 0.870 265 V CB 1.770 33.448 31.823 -0.241 0.000 0.984 265 V HN 0.587 nan 8.190 nan 0.000 0.451 266 D N 3.924 123.987 120.400 -0.561 0.000 2.359 266 D HA 0.049 4.689 4.640 -0.000 0.000 0.250 266 D C 1.356 177.568 176.300 -0.146 0.000 1.264 266 D CA 0.160 53.977 54.000 -0.305 0.000 0.911 266 D CB 1.459 42.132 40.800 -0.213 0.000 1.056 266 D HN 0.764 nan 8.370 nan 0.000 0.499 267 T N 0.922 115.426 114.554 -0.083 0.000 3.100 267 T HA 0.051 4.401 4.350 -0.000 0.000 0.253 267 T C 2.032 176.727 174.700 -0.009 0.000 1.118 267 T CA 0.059 62.120 62.100 -0.064 0.000 1.058 267 T CB 0.091 68.922 68.868 -0.061 0.000 0.953 267 T HN 0.310 nan 8.240 nan 0.000 0.515 268 L N 0.396 121.659 121.223 0.066 0.000 2.071 268 L HA 0.206 4.546 4.340 -0.000 0.000 0.201 268 L C 2.884 179.861 176.870 0.178 0.000 1.076 268 L CA 1.139 56.093 54.840 0.191 0.000 0.755 268 L CB -0.426 41.759 42.059 0.211 0.000 0.915 268 L HN 0.166 nan 8.230 nan 0.000 0.445 269 K N 0.617 121.086 120.400 0.115 0.000 2.211 269 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 269 K C 1.383 178.007 176.600 0.040 0.000 1.050 269 K CA 1.017 57.360 56.287 0.092 0.000 0.945 269 K CB 0.160 32.711 32.500 0.086 0.000 0.732 269 K HN 0.273 nan 8.250 nan 0.000 0.451 270 L N 0.384 121.601 121.223 -0.011 0.000 3.066 270 L HA 0.238 4.578 4.340 -0.000 0.000 0.265 270 L C 1.654 178.486 176.870 -0.063 0.000 1.232 270 L CA -0.339 54.472 54.840 -0.047 0.000 1.031 270 L CB 0.186 42.187 42.059 -0.096 0.000 1.379 270 L HN 0.093 nan 8.230 nan 0.000 0.563 271 R N 1.136 121.596 120.500 -0.067 0.000 2.119 271 R HA -0.244 4.096 4.340 -0.000 0.000 0.246 271 R C 1.475 177.722 176.300 -0.088 0.000 1.146 271 R CA 2.071 58.089 56.100 -0.137 0.000 0.962 271 R CB 0.243 30.355 30.300 -0.313 0.000 0.863 271 R HN 0.332 nan 8.270 nan 0.000 0.442 272 E N -0.547 119.629 120.200 -0.040 0.000 2.299 272 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 272 E C 1.328 178.011 176.600 0.139 0.000 0.998 272 E CA 1.035 57.455 56.400 0.033 0.000 0.851 272 E CB 0.077 29.794 29.700 0.028 0.000 0.795 272 E HN 0.556 nan 8.360 nan 0.000 0.492 273 N N 0.143 118.861 118.700 0.029 0.000 2.336 273 N HA 0.019 4.759 4.740 -0.000 0.000 0.177 273 N C 1.627 176.971 175.510 -0.277 0.000 1.018 273 N CA 0.272 53.277 53.050 -0.075 0.000 0.878 273 N CB 0.018 38.446 38.487 -0.098 0.000 0.997 273 N HN 0.074 nan 8.380 nan 0.000 0.433 274 L N 2.548 123.662 121.223 -0.182 0.000 2.151 274 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 274 L C 2.677 179.372 176.870 -0.292 0.000 1.084 274 L CA 1.350 56.045 54.840 -0.243 0.000 0.764 274 L CB -1.160 40.789 42.059 -0.183 0.000 0.891 274 L HN 0.491 nan 8.230 nan 0.000 0.435 275 H N 0.901 119.901 119.070 -0.117 0.000 2.496 275 H HA -0.216 4.340 4.556 -0.000 0.000 0.296 275 H C 1.971 177.248 175.328 -0.086 0.000 1.107 275 H CA 1.763 57.764 56.048 -0.079 0.000 1.263 275 H CB -0.934 28.817 29.762 -0.019 0.000 1.369 275 H HN 0.667 nan 8.280 nan 0.000 0.541 276 I N -1.180 118.997 120.570 -0.654 0.000 3.083 276 I HA -0.082 4.088 4.170 -0.000 0.000 0.273 276 I C 1.760 177.726 176.117 -0.253 0.000 1.297 276 I CA 0.603 61.675 61.300 -0.380 0.000 1.452 276 I CB -0.366 37.402 38.000 -0.387 0.000 1.078 276 I HN 0.072 nan 8.210 nan 0.000 0.484 277 L N 0.879 121.901 121.223 -0.334 0.000 2.418 277 L HA 0.008 4.348 4.340 -0.000 0.000 0.218 277 L C 2.001 178.702 176.870 -0.281 0.000 1.125 277 L CA 0.372 54.958 54.840 -0.424 0.000 0.835 277 L CB -0.868 40.675 42.059 -0.859 0.000 0.953 277 L HN 0.322 nan 8.230 nan 0.000 0.454 278 N N 0.609 119.224 118.700 -0.141 0.000 2.258 278 N HA -0.249 4.491 4.740 -0.000 0.000 0.187 278 N C 1.683 177.223 175.510 0.050 0.000 1.012 278 N CA 1.115 54.179 53.050 0.022 0.000 0.870 278 N CB -0.021 38.545 38.487 0.133 0.000 0.977 278 N HN 0.455 nan 8.380 nan 0.000 0.434 279 E N 0.425 120.639 120.200 0.023 0.000 2.118 279 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 279 E C 1.483 178.115 176.600 0.054 0.000 0.992 279 E CA 1.012 57.434 56.400 0.038 0.000 0.804 279 E CB 0.302 30.005 29.700 0.006 0.000 0.741 279 E HN 0.098 nan 8.360 nan 0.000 0.458 280 V N -0.148 119.812 119.914 0.077 0.000 2.672 280 V HA -0.093 4.027 4.120 -0.000 0.000 0.242 280 V C 1.750 177.988 176.094 0.238 0.000 1.059 280 V CA 0.613 62.994 62.300 0.134 0.000 1.081 280 V CB -0.350 31.559 31.823 0.142 0.000 0.752 280 V HN 0.217 nan 8.190 nan 0.000 0.472 281 F N 1.866 121.795 119.950 -0.035 0.000 2.269 281 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 281 F C 2.359 178.118 175.800 -0.069 0.000 1.082 281 F CA 1.721 59.707 58.000 -0.023 0.000 1.360 281 F CB -0.985 38.010 39.000 -0.007 0.000 1.041 281 F HN 0.355 nan 8.300 nan 0.000 0.512 282 T N -3.905 110.682 114.554 0.054 0.000 3.092 282 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 282 T C 0.579 175.265 174.700 -0.025 0.000 1.031 282 T CA -0.339 61.689 62.100 -0.120 0.000 0.925 282 T CB -0.497 68.084 68.868 -0.478 0.000 1.036 282 T HN -0.043 nan 8.240 nan 0.000 0.544 283 N N 3.785 122.501 118.700 0.025 0.000 2.402 283 N HA 0.151 4.891 4.740 -0.000 0.000 0.259 283 N C -1.431 174.088 175.510 0.015 0.000 1.167 283 N CA -2.201 50.867 53.050 0.031 0.000 0.949 283 N CB 1.543 40.056 38.487 0.042 0.000 1.212 283 N HN 0.117 nan 8.380 nan 0.000 0.493 284 P HA -0.059 nan 4.420 nan 0.000 0.231 284 P C 0.499 177.809 177.300 0.018 0.000 1.158 284 P CA 0.731 63.813 63.100 -0.031 0.000 0.763 284 P CB 0.390 32.045 31.700 -0.076 0.000 0.805 285 S N -0.564 115.155 115.700 0.031 0.000 2.527 285 S HA 0.126 4.596 4.470 -0.000 0.000 0.222 285 S C 1.096 175.725 174.600 0.050 0.000 0.985 285 S CA 0.249 58.476 58.200 0.045 0.000 0.921 285 S CB -0.240 62.982 63.200 0.036 0.000 0.772 285 S HN 0.185 nan 8.310 nan 0.000 0.529 286 I N 2.059 122.653 120.570 0.041 0.000 2.382 286 I HA 0.280 4.450 4.170 -0.000 0.000 0.286 286 I C -0.618 175.510 176.117 0.019 0.000 1.002 286 I CA -0.681 60.634 61.300 0.025 0.000 1.135 286 I CB 1.732 39.742 38.000 0.017 0.000 1.288 286 I HN -0.173 nan 8.210 nan 0.000 0.448 287 V N 6.412 126.328 119.914 0.004 0.000 2.637 287 V HA 0.110 4.230 4.120 -0.000 0.000 0.296 287 V C 0.209 176.237 176.094 -0.110 0.000 1.046 287 V CA -0.165 62.122 62.300 -0.021 0.000 1.066 287 V CB 0.879 32.633 31.823 -0.115 0.000 0.968 287 V HN 0.556 nan 8.190 nan 0.000 0.483 288 K N 3.567 123.933 120.400 -0.056 0.000 2.339 288 K HA 0.537 4.856 4.320 -0.000 0.000 0.264 288 K C -0.970 175.639 176.600 0.016 0.000 0.986 288 K CA -0.262 55.968 56.287 -0.096 0.000 0.866 288 K CB 1.696 34.159 32.500 -0.061 0.000 1.103 288 K HN 0.462 nan 8.250 nan 0.000 0.441 289 V N 5.370 125.204 119.914 -0.132 0.000 2.370 289 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 289 V C -0.535 175.582 176.094 0.039 0.000 1.029 289 V CA -0.559 61.733 62.300 -0.014 0.000 0.870 289 V CB 0.080 31.774 31.823 -0.216 0.000 0.984 289 V HN 0.547 nan 8.190 nan 0.000 0.451 290 F N 2.226 122.209 119.950 0.054 0.000 2.593 290 F HA 0.528 5.055 4.527 -0.000 0.000 0.320 290 F C -0.115 175.772 175.800 0.145 0.000 1.060 290 F CA -0.918 57.124 58.000 0.070 0.000 0.940 290 F CB 2.063 41.073 39.000 0.018 0.000 1.268 290 F HN 0.508 nan 8.300 nan 0.000 0.475 291 H N 0.421 119.675 119.070 0.306 0.000 2.551 291 H HA 0.477 5.033 4.556 -0.000 0.000 0.321 291 H C 0.263 175.706 175.328 0.191 0.000 1.028 291 H CA -0.129 56.062 56.048 0.239 0.000 1.215 291 H CB 1.075 30.964 29.762 0.211 0.000 1.414 291 H HN 0.826 nan 8.280 nan 0.000 0.480 292 G N 3.724 112.372 108.800 -0.253 0.000 2.363 292 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.286 292 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.286 292 G C 0.667 175.599 174.900 0.052 0.000 0.975 292 G CA 0.405 45.370 45.100 -0.224 0.000 1.309 292 G HN 0.947 nan 8.290 nan 0.000 0.491 293 A N 1.056 123.887 122.820 0.018 0.000 2.327 293 A HA 0.490 4.810 4.320 -0.000 0.000 0.228 293 A C 1.721 179.235 177.584 -0.116 0.000 1.275 293 A CA 0.913 52.895 52.037 -0.091 0.000 0.875 293 A CB -0.588 18.157 19.000 -0.426 0.000 0.925 293 A HN 1.560 nan 8.150 nan 0.000 0.493 294 F N -2.084 117.678 119.950 -0.314 0.000 2.120 294 F HA -0.249 4.277 4.527 -0.000 0.000 0.300 294 F C 1.879 177.375 175.800 -0.506 0.000 1.095 294 F CA 1.248 59.053 58.000 -0.324 0.000 1.249 294 F CB -0.551 38.302 39.000 -0.246 0.000 0.995 294 F HN 0.149 nan 8.300 nan 0.000 0.480 295 M N 0.863 119.699 119.600 -1.272 0.000 2.394 295 M HA -0.049 4.431 4.480 -0.000 0.000 0.266 295 M C 1.619 176.977 176.300 -1.569 0.000 1.098 295 M CA 0.871 55.108 55.300 -1.772 0.000 1.149 295 M CB -1.067 30.066 32.600 -2.445 0.000 1.369 295 M HN 0.193 nan 8.290 nan 0.000 0.450 296 D N 0.976 120.825 120.400 -0.918 0.000 2.149 296 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 296 D C 2.038 178.146 176.300 -0.319 0.000 0.990 296 D CA 1.134 54.917 54.000 -0.362 0.000 0.839 296 D CB 0.050 40.832 40.800 -0.030 0.000 0.948 296 D HN 0.230 nan 8.370 nan 0.000 0.460 297 I N 1.264 121.581 120.570 -0.422 0.000 2.226 297 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 297 I C 2.400 178.325 176.117 -0.320 0.000 1.100 297 I CA 0.685 61.790 61.300 -0.324 0.000 1.374 297 I CB -0.742 37.096 38.000 -0.268 0.000 1.057 297 I HN 0.003 nan 8.210 nan 0.000 0.413 298 I N -0.092 120.208 120.570 -0.450 0.000 2.113 298 I HA -0.261 3.909 4.170 -0.000 0.000 0.238 298 I C 2.594 178.484 176.117 -0.379 0.000 1.070 298 I CA 1.398 62.443 61.300 -0.427 0.000 1.332 298 I CB -1.444 36.183 38.000 -0.623 0.000 1.044 298 I HN 0.280 nan 8.210 nan 0.000 0.402 299 W N 1.257 122.298 121.300 -0.432 0.000 2.321 299 W HA -0.165 4.495 4.660 -0.000 0.000 0.306 299 W C 2.648 179.002 176.519 -0.276 0.000 1.217 299 W CA 0.544 57.671 57.345 -0.363 0.000 1.257 299 W CB -1.611 27.679 29.460 -0.284 0.000 1.145 299 W HN 0.166 nan 8.180 nan 0.000 0.509 300 L N 0.280 121.496 121.223 -0.012 0.000 2.012 300 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 300 L C 2.878 179.625 176.870 -0.205 0.000 1.073 300 L CA 2.259 57.064 54.840 -0.059 0.000 0.748 300 L CB -0.991 41.057 42.059 -0.019 0.000 0.891 300 L HN 0.116 nan 8.230 nan 0.000 0.431 301 Q N 0.104 119.697 119.800 -0.345 0.000 2.020 301 Q HA -0.268 4.072 4.340 -0.000 0.000 0.198 301 Q C 2.260 178.147 176.000 -0.187 0.000 0.974 301 Q CA 1.359 56.898 55.803 -0.439 0.000 0.829 301 Q CB -0.587 27.849 28.738 -0.503 0.000 0.894 301 Q HN 0.368 nan 8.270 nan 0.000 0.433 302 R N 0.765 121.034 120.500 -0.385 0.000 2.117 302 R HA -0.203 4.136 4.340 -0.000 0.000 0.243 302 R C 0.669 176.853 176.300 -0.194 0.000 1.143 302 R CA 2.216 57.992 56.100 -0.539 0.000 0.968 302 R CB 0.059 29.749 30.300 -1.018 0.000 0.863 302 R HN 0.368 nan 8.270 nan 0.000 0.444 303 D N -1.271 119.046 120.400 -0.139 0.000 2.463 303 D HA 0.108 4.748 4.640 -0.000 0.000 0.237 303 D C 1.099 177.351 176.300 -0.080 0.000 1.013 303 D CA 0.661 54.605 54.000 -0.093 0.000 0.910 303 D CB 0.521 41.264 40.800 -0.095 0.000 1.080 303 D HN 0.205 nan 8.370 nan 0.000 0.498 304 L N -1.043 120.140 121.223 -0.066 0.000 2.858 304 L HA 0.394 4.734 4.340 -0.000 0.000 0.251 304 L C 1.027 177.893 176.870 -0.006 0.000 1.149 304 L CA 0.038 54.848 54.840 -0.050 0.000 0.955 304 L CB 0.633 42.649 42.059 -0.072 0.000 1.289 304 L HN 0.050 nan 8.230 nan 0.000 0.542 305 G N 1.730 110.523 108.800 -0.011 0.000 2.283 305 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.280 305 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.280 305 G C 0.002 174.908 174.900 0.011 0.000 1.029 305 G CA 0.247 45.380 45.100 0.056 0.000 0.840 305 G HN 0.247 nan 8.290 nan 0.000 0.505 306 L N -0.860 120.258 121.223 -0.175 0.000 2.325 306 L HA 0.738 5.077 4.340 -0.000 0.000 0.279 306 L C 0.220 176.910 176.870 -0.300 0.000 1.054 306 L CA -1.182 53.603 54.840 -0.091 0.000 0.804 306 L CB 1.187 43.202 42.059 -0.073 0.000 1.200 306 L HN 0.175 nan 8.230 nan 0.000 0.436 307 Y N 0.979 121.361 120.300 0.137 0.000 2.570 307 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 307 Y C -0.336 175.597 175.900 0.055 0.000 1.014 307 Y CA -0.878 57.287 58.100 0.108 0.000 1.063 307 Y CB 2.238 40.795 38.460 0.161 0.000 1.272 307 Y HN 0.060 nan 8.280 nan 0.000 0.477 308 V N 2.657 122.675 119.914 0.173 0.000 2.487 308 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 308 V C -1.101 174.992 176.094 -0.002 0.000 1.028 308 V CA -0.815 61.514 62.300 0.049 0.000 0.860 308 V CB 1.689 33.484 31.823 -0.046 0.000 0.991 308 V HN 0.503 nan 8.190 nan 0.000 0.427 309 V N 3.259 123.144 119.914 -0.048 0.000 2.482 309 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 309 V C 0.624 176.688 176.094 -0.050 0.000 1.026 309 V CA 0.327 62.587 62.300 -0.066 0.000 0.856 309 V CB 1.285 33.053 31.823 -0.091 0.000 1.001 309 V HN 1.196 nan 8.190 nan 0.000 0.424 310 G N 4.122 112.899 108.800 -0.039 0.000 2.181 310 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.152 310 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.152 310 G C -0.605 174.462 174.900 0.280 0.000 1.026 310 G CA -0.020 45.143 45.100 0.105 0.000 0.699 310 G HN 0.847 nan 8.290 nan 0.000 0.497 311 L N 0.435 121.791 121.223 0.223 0.000 2.397 311 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 311 L C -0.272 176.738 176.870 0.235 0.000 1.148 311 L CA -0.844 54.102 54.840 0.178 0.000 0.825 311 L CB 0.714 42.788 42.059 0.026 0.000 1.117 311 L HN 0.252 nan 8.230 nan 0.000 0.456 312 F N 4.740 124.727 119.950 0.061 0.000 2.496 312 F HA 0.350 4.877 4.527 -0.000 0.000 0.341 312 F C -0.631 175.218 175.800 0.082 0.000 1.134 312 F CA -0.710 57.309 58.000 0.032 0.000 0.968 312 F CB 0.850 39.832 39.000 -0.031 0.000 1.205 312 F HN 0.527 nan 8.300 nan 0.000 0.436 313 D N 4.315 124.586 120.400 -0.215 0.000 2.359 313 D HA 0.090 4.730 4.640 -0.000 0.000 0.230 313 D C 1.219 177.454 176.300 -0.107 0.000 1.118 313 D CA 0.111 54.089 54.000 -0.038 0.000 0.844 313 D CB 1.835 42.658 40.800 0.038 0.000 1.059 313 D HN 0.746 nan 8.370 nan 0.000 0.493 314 T N 1.612 116.274 114.554 0.179 0.000 2.962 314 T HA -0.230 4.120 4.350 -0.000 0.000 0.270 314 T C 1.813 176.569 174.700 0.093 0.000 1.088 314 T CA 0.671 62.949 62.100 0.297 0.000 1.127 314 T CB -0.392 68.795 68.868 0.532 0.000 0.883 314 T HN 0.502 nan 8.240 nan 0.000 0.493 315 Y N 2.114 122.159 120.300 -0.424 0.000 2.133 315 Y HA -0.109 4.441 4.550 -0.000 0.000 0.287 315 Y C 2.549 178.227 175.900 -0.370 0.000 1.134 315 Y CA 1.432 59.204 58.100 -0.547 0.000 1.133 315 Y CB -0.772 37.181 38.460 -0.845 0.000 0.987 315 Y HN 0.279 nan 8.280 nan 0.000 0.502 316 H N -0.095 118.673 119.070 -0.503 0.000 2.421 316 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 316 H C 2.299 177.381 175.328 -0.410 0.000 1.087 316 H CA 1.168 56.880 56.048 -0.559 0.000 1.330 316 H CB -0.598 28.944 29.762 -0.366 0.000 1.388 316 H HN 0.534 nan 8.280 nan 0.000 0.526 317 A N 0.417 123.116 122.820 -0.202 0.000 1.898 317 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 317 A C 2.691 180.253 177.584 -0.037 0.000 1.181 317 A CA 1.489 53.468 52.037 -0.098 0.000 0.620 317 A CB -0.456 18.576 19.000 0.053 0.000 0.819 317 A HN 0.316 nan 8.150 nan 0.000 0.442 318 S N -0.116 115.581 115.700 -0.004 0.000 2.368 318 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 318 S C 1.953 176.563 174.600 0.016 0.000 1.030 318 S CA 1.703 59.983 58.200 0.134 0.000 0.999 318 S CB -0.225 63.184 63.200 0.348 0.000 0.844 318 S HN 0.608 nan 8.310 nan 0.000 0.459 319 K N 1.163 121.325 120.400 -0.397 0.000 2.057 319 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 319 K C 2.447 178.904 176.600 -0.239 0.000 1.050 319 K CA 1.084 57.008 56.287 -0.606 0.000 0.935 319 K CB -0.316 31.701 32.500 -0.805 0.000 0.715 319 K HN 0.325 nan 8.250 nan 0.000 0.439 320 A N 1.283 124.000 122.820 -0.172 0.000 1.877 320 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 320 A C 2.055 179.620 177.584 -0.032 0.000 1.186 320 A CA 1.351 53.334 52.037 -0.090 0.000 0.620 320 A CB -0.560 18.392 19.000 -0.079 0.000 0.822 320 A HN 0.206 nan 8.150 nan 0.000 0.443 321 I N -0.802 119.769 120.570 0.001 0.000 2.614 321 I HA -0.037 4.133 4.170 -0.000 0.000 0.258 321 I C 1.616 177.775 176.117 0.069 0.000 1.189 321 I CA 0.950 62.276 61.300 0.045 0.000 1.462 321 I CB -0.243 37.803 38.000 0.077 0.000 1.092 321 I HN 0.524 nan 8.210 nan 0.000 0.442 322 G N 1.538 110.385 108.800 0.078 0.000 2.212 322 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.255 322 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.255 322 G C 0.168 175.171 174.900 0.171 0.000 1.062 322 G CA -0.366 44.807 45.100 0.122 0.000 0.815 322 G HN 0.260 nan 8.290 nan 0.000 0.497 323 L N 0.062 121.424 121.223 0.233 0.000 2.461 323 L HA 0.184 4.524 4.340 -0.000 0.000 0.272 323 L C 0.365 177.207 176.870 -0.047 0.000 1.197 323 L CA -1.259 53.688 54.840 0.178 0.000 0.836 323 L CB 0.320 42.571 42.059 0.320 0.000 1.105 323 L HN 0.047 nan 8.230 nan 0.000 0.477 324 P HA -0.153 nan 4.420 nan 0.000 0.216 324 P C 0.176 177.100 177.300 -0.626 0.000 1.153 324 P CA 1.555 64.482 63.100 -0.289 0.000 0.858 324 P CB 0.247 31.831 31.700 -0.194 0.000 0.789 325 R N -1.533 118.321 120.500 -1.075 0.000 2.854 325 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 325 R C 0.213 175.963 176.300 -0.916 0.000 0.994 325 R CA -0.606 54.830 56.100 -1.106 0.000 0.945 325 R CB 0.724 30.345 30.300 -1.130 0.000 1.194 325 R HN 0.226 nan 8.270 nan 0.000 0.476 326 H N -1.588 117.481 119.070 -0.002 0.000 2.662 326 H HA 0.158 4.713 4.556 -0.000 0.000 0.268 326 H C 0.305 175.901 175.328 0.448 0.000 1.152 326 H CA -0.261 55.936 56.048 0.248 0.000 1.072 326 H CB 0.773 30.683 29.762 0.247 0.000 1.660 326 H HN 0.552 nan 8.280 nan 0.000 0.584 327 S N 0.091 116.010 115.700 0.365 0.000 2.632 327 S HA 0.061 4.531 4.470 -0.000 0.000 0.267 327 S C 1.320 175.948 174.600 0.046 0.000 1.276 327 S CA -0.761 57.625 58.200 0.311 0.000 0.998 327 S CB 1.509 64.828 63.200 0.199 0.000 0.953 327 S HN 0.215 nan 8.310 nan 0.000 0.547 328 L N 1.567 122.619 121.223 -0.285 0.000 2.056 328 L HA 0.116 4.456 4.340 -0.000 0.000 0.207 328 L C 2.564 179.416 176.870 -0.030 0.000 1.078 328 L CA 2.293 56.874 54.840 -0.431 0.000 0.749 328 L CB -1.639 40.275 42.059 -0.242 0.000 0.901 328 L HN 0.939 nan 8.230 nan 0.000 0.433 329 A N -1.256 121.609 122.820 0.075 0.000 1.908 329 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 329 A C 2.317 179.968 177.584 0.112 0.000 1.181 329 A CA 1.915 54.025 52.037 0.121 0.000 0.627 329 A CB -1.225 17.852 19.000 0.129 0.000 0.818 329 A HN 0.653 nan 8.150 nan 0.000 0.445 330 Y N 0.417 120.742 120.300 0.042 0.000 2.242 330 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 330 Y C 1.902 177.856 175.900 0.090 0.000 1.137 330 Y CA 1.702 59.830 58.100 0.046 0.000 1.181 330 Y CB -0.235 38.254 38.460 0.048 0.000 0.989 330 Y HN 0.214 nan 8.280 nan 0.000 0.527 331 L N -0.632 120.649 121.223 0.096 0.000 2.056 331 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 331 L C 2.434 179.376 176.870 0.120 0.000 1.078 331 L CA 1.122 56.074 54.840 0.187 0.000 0.749 331 L CB -0.640 41.546 42.059 0.211 0.000 0.901 331 L HN 0.280 nan 8.230 nan 0.000 0.433 332 L N -0.337 120.912 121.223 0.042 0.000 2.046 332 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 332 L C 2.631 179.455 176.870 -0.076 0.000 1.077 332 L CA 1.436 56.269 54.840 -0.011 0.000 0.747 332 L CB -0.538 41.573 42.059 0.087 0.000 0.896 332 L HN 0.364 nan 8.230 nan 0.000 0.432 333 E N 0.720 120.854 120.200 -0.109 0.000 2.077 333 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 333 E C 1.705 178.140 176.600 -0.276 0.000 0.989 333 E CA 1.795 58.088 56.400 -0.179 0.000 0.800 333 E CB 0.098 29.691 29.700 -0.177 0.000 0.746 333 E HN 0.524 nan 8.360 nan 0.000 0.452 334 N N -1.348 117.088 118.700 -0.439 0.000 2.395 334 N HA 0.012 4.752 4.740 -0.000 0.000 0.175 334 N C 0.780 175.847 175.510 -0.737 0.000 1.029 334 N CA 0.694 53.356 53.050 -0.647 0.000 0.897 334 N CB 0.186 38.084 38.487 -0.982 0.000 0.991 334 N HN 0.128 nan 8.380 nan 0.000 0.441 335 F N -0.929 118.933 119.950 -0.148 0.000 2.717 335 F HA 0.475 5.002 4.527 -0.000 0.000 0.297 335 F C 1.482 177.242 175.800 -0.067 0.000 1.113 335 F CA -0.215 57.740 58.000 -0.076 0.000 1.319 335 F CB 0.504 39.482 39.000 -0.035 0.000 1.097 335 F HN -0.045 nan 8.300 nan 0.000 0.595 336 A N -0.664 122.152 122.820 -0.007 0.000 2.585 336 A HA 0.273 4.593 4.320 -0.000 0.000 0.266 336 A C 0.397 177.886 177.584 -0.159 0.000 1.178 336 A CA -0.296 51.665 52.037 -0.126 0.000 0.966 336 A CB -0.716 17.989 19.000 -0.490 0.000 1.170 336 A HN 0.235 nan 8.150 nan 0.000 0.558 337 N N -0.771 117.858 118.700 -0.118 0.000 2.698 337 N HA -0.217 4.523 4.740 -0.000 0.000 0.258 337 N C -0.711 174.750 175.510 -0.081 0.000 0.978 337 N CA 1.170 54.159 53.050 -0.102 0.000 0.777 337 N CB -1.385 37.064 38.487 -0.064 0.000 0.907 337 N HN 0.600 nan 8.380 nan 0.000 0.543 338 F N 0.335 120.105 119.950 -0.301 0.000 2.477 338 F HA 0.504 5.031 4.527 -0.000 0.000 0.335 338 F C -0.198 175.484 175.800 -0.196 0.000 1.130 338 F CA -1.137 56.681 58.000 -0.303 0.000 0.948 338 F CB 1.032 39.692 39.000 -0.567 0.000 1.154 338 F HN -0.235 nan 8.300 nan 0.000 0.439 339 K N 3.749 123.702 120.400 -0.745 0.000 2.172 339 K HA 0.496 4.816 4.320 -0.000 0.000 0.276 339 K C -0.221 175.937 176.600 -0.737 0.000 1.013 339 K CA -0.363 55.612 56.287 -0.519 0.000 0.913 339 K CB 1.439 33.730 32.500 -0.349 0.000 1.055 339 K HN 0.610 nan 8.250 nan 0.000 0.461 340 T N 0.171 114.559 114.554 -0.276 0.000 2.936 340 T HA 0.467 4.817 4.350 -0.000 0.000 0.282 340 T C -0.549 174.133 174.700 -0.030 0.000 1.003 340 T CA -0.842 61.229 62.100 -0.049 0.000 1.005 340 T CB 1.373 70.358 68.868 0.195 0.000 1.097 340 T HN 0.361 nan 8.240 nan 0.000 0.532 341 S N 0.117 115.854 115.700 0.061 0.000 2.779 341 S HA 0.281 4.751 4.470 -0.000 0.000 0.293 341 S C 0.303 174.912 174.600 0.016 0.000 1.150 341 S CA -0.761 57.436 58.200 -0.005 0.000 1.057 341 S CB 0.557 63.713 63.200 -0.074 0.000 1.021 341 S HN 0.590 nan 8.310 nan 0.000 0.485 342 K N 3.062 123.471 120.400 0.015 0.000 2.668 342 K HA 0.030 4.350 4.320 -0.000 0.000 0.204 342 K C 1.184 177.752 176.600 -0.053 0.000 1.016 342 K CA 0.040 56.356 56.287 0.049 0.000 1.131 342 K CB -0.023 32.517 32.500 0.065 0.000 0.891 342 K HN 0.504 nan 8.250 nan 0.000 0.499 343 K N 0.326 120.563 120.400 -0.271 0.000 2.611 343 K HA -0.100 4.220 4.320 -0.000 0.000 0.193 343 K C -0.058 176.176 176.600 -0.609 0.000 1.026 343 K CA 0.737 56.746 56.287 -0.464 0.000 1.063 343 K CB 0.241 32.370 32.500 -0.619 0.000 0.839 343 K HN 0.152 nan 8.250 nan 0.000 0.505 344 Y N -2.217 118.155 120.300 0.119 0.000 2.590 344 Y HA 0.153 4.703 4.550 -0.000 0.000 0.263 344 Y C 0.903 176.954 175.900 0.252 0.000 1.069 344 Y CA -0.595 57.588 58.100 0.139 0.000 1.242 344 Y CB 0.385 38.984 38.460 0.232 0.000 1.357 344 Y HN -0.027 nan 8.280 nan 0.000 0.556 345 Q N 0.517 120.515 119.800 0.328 0.000 2.541 345 Q HA 0.033 4.373 4.340 -0.000 0.000 0.215 345 Q C 1.206 177.351 176.000 0.242 0.000 0.977 345 Q CA 0.711 56.701 55.803 0.312 0.000 0.934 345 Q CB 0.058 28.930 28.738 0.224 0.000 0.988 345 Q HN 0.431 nan 8.270 nan 0.000 0.521 346 L N -1.877 119.457 121.223 0.185 0.000 3.135 346 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 346 L C -0.064 176.857 176.870 0.085 0.000 1.200 346 L CA -0.234 54.674 54.840 0.112 0.000 1.016 346 L CB 0.053 42.141 42.059 0.049 0.000 1.391 346 L HN -0.050 nan 8.230 nan 0.000 0.588 347 A N -0.602 122.279 122.820 0.102 0.000 2.296 347 A HA 0.330 4.650 4.320 -0.000 0.000 0.264 347 A C -0.295 177.220 177.584 -0.115 0.000 1.097 347 A CA -0.196 51.802 52.037 -0.065 0.000 0.811 347 A CB 0.070 18.940 19.000 -0.216 0.000 1.072 347 A HN 0.238 nan 8.150 nan 0.000 0.495 348 D N 0.410 120.682 120.400 -0.214 0.000 2.485 348 D HA 0.206 4.845 4.640 -0.000 0.000 0.221 348 D C -0.160 175.984 176.300 -0.260 0.000 1.112 348 D CA -0.334 53.581 54.000 -0.142 0.000 0.911 348 D CB 0.029 40.757 40.800 -0.120 0.000 1.019 348 D HN 0.502 nan 8.370 nan 0.000 0.516 349 W N 2.574 123.884 121.300 0.016 0.000 2.961 349 W HA 0.064 4.724 4.660 -0.000 0.000 0.240 349 W C 1.964 178.467 176.519 -0.027 0.000 1.305 349 W CA -0.240 57.112 57.345 0.013 0.000 1.465 349 W CB 0.153 29.638 29.460 0.042 0.000 1.135 349 W HN 0.291 nan 8.180 nan 0.000 0.688 350 R N 0.189 120.684 120.500 -0.008 0.000 2.161 350 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 350 R C 0.775 177.061 176.300 -0.024 0.000 1.055 350 R CA 0.248 56.316 56.100 -0.053 0.000 0.996 350 R CB -0.313 29.846 30.300 -0.236 0.000 0.901 350 R HN 0.126 nan 8.270 nan 0.000 0.456 351 I N 2.815 123.349 120.570 -0.061 0.000 2.821 351 I HA -0.110 4.060 4.170 -0.000 0.000 0.294 351 I C 0.265 176.372 176.117 -0.017 0.000 1.210 351 I CA 0.683 61.948 61.300 -0.059 0.000 1.430 351 I CB 0.152 38.091 38.000 -0.102 0.000 1.356 351 I HN -0.033 nan 8.210 nan 0.000 0.563 352 R N 6.479 126.967 120.500 -0.019 0.000 2.534 352 R HA 0.560 4.900 4.340 -0.000 0.000 0.301 352 R C -2.224 174.036 176.300 -0.067 0.000 0.961 352 R CA -1.816 54.272 56.100 -0.020 0.000 0.871 352 R CB 1.160 31.479 30.300 0.031 0.000 1.170 352 R HN 0.384 nan 8.270 nan 0.000 0.446 353 P HA 0.362 nan 4.420 nan 0.000 0.278 353 P C -0.187 177.003 177.300 -0.184 0.000 1.266 353 P CA -0.752 62.221 63.100 -0.212 0.000 0.807 353 P CB 0.683 32.226 31.700 -0.261 0.000 1.094 354 L N 0.399 121.475 121.223 -0.245 0.000 2.417 354 L HA 0.190 4.530 4.340 -0.000 0.000 0.268 354 L C 0.972 177.753 176.870 -0.148 0.000 1.158 354 L CA -0.372 54.386 54.840 -0.138 0.000 0.819 354 L CB 0.554 42.592 42.059 -0.034 0.000 1.112 354 L HN 0.558 nan 8.230 nan 0.000 0.458 355 S N 1.817 117.435 115.700 -0.137 0.000 2.593 355 S HA 0.154 4.624 4.470 -0.000 0.000 0.269 355 S C 0.819 175.370 174.600 -0.082 0.000 1.334 355 S CA -0.703 57.432 58.200 -0.109 0.000 1.015 355 S CB 1.260 64.397 63.200 -0.105 0.000 0.912 355 S HN 0.599 nan 8.310 nan 0.000 0.541 356 K N 1.689 122.062 120.400 -0.045 0.000 2.020 356 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 356 K C -0.683 175.930 176.600 0.022 0.000 1.050 356 K CA 1.685 57.971 56.287 -0.001 0.000 0.929 356 K CB -1.383 31.128 32.500 0.018 0.000 0.714 356 K HN 0.603 nan 8.250 nan 0.000 0.443 357 P HA -0.160 nan 4.420 nan 0.000 0.218 357 P C 1.269 178.447 177.300 -0.204 0.000 1.149 357 P CA 1.588 64.703 63.100 0.025 0.000 0.817 357 P CB 0.009 31.787 31.700 0.129 0.000 0.785 358 M N -1.270 118.132 119.600 -0.330 0.000 2.236 358 M HA -0.049 4.431 4.480 -0.000 0.000 0.266 358 M C 2.150 178.463 176.300 0.022 0.000 1.070 358 M CA 1.556 56.574 55.300 -0.471 0.000 1.137 358 M CB -0.889 31.366 32.600 -0.575 0.000 1.378 358 M HN -0.095 nan 8.290 nan 0.000 0.426 359 T N 0.845 115.439 114.554 0.066 0.000 2.746 359 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 359 T C 1.813 176.637 174.700 0.206 0.000 1.039 359 T CA 1.578 63.781 62.100 0.172 0.000 1.142 359 T CB -0.208 68.719 68.868 0.098 0.000 0.866 359 T HN 0.475 nan 8.240 nan 0.000 0.444 360 A N 1.254 124.207 122.820 0.221 0.000 1.898 360 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 360 A C 2.610 180.456 177.584 0.437 0.000 1.181 360 A CA 1.771 54.051 52.037 0.405 0.000 0.620 360 A CB -1.024 18.206 19.000 0.385 0.000 0.819 360 A HN 0.499 nan 8.150 nan 0.000 0.442 361 A N -0.223 122.783 122.820 0.310 0.000 1.930 361 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 361 A C 2.461 180.244 177.584 0.332 0.000 1.175 361 A CA 1.947 54.207 52.037 0.371 0.000 0.627 361 A CB -0.874 18.308 19.000 0.303 0.000 0.815 361 A HN 0.988 nan 8.150 nan 0.000 0.443 362 A N -0.354 122.639 122.820 0.289 0.000 1.898 362 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 362 A C 2.238 179.892 177.584 0.117 0.000 1.181 362 A CA 1.537 53.656 52.037 0.137 0.000 0.620 362 A CB -0.477 18.590 19.000 0.113 0.000 0.819 362 A HN 0.533 nan 8.150 nan 0.000 0.442 363 R N -0.228 120.360 120.500 0.147 0.000 2.096 363 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 363 R C 2.090 178.447 176.300 0.095 0.000 1.127 363 R CA 1.341 57.464 56.100 0.037 0.000 0.968 363 R CB -0.347 29.877 30.300 -0.127 0.000 0.861 363 R HN 0.428 nan 8.270 nan 0.000 0.440 364 A N 0.669 123.652 122.820 0.272 0.000 2.121 364 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 364 A C 1.304 179.009 177.584 0.201 0.000 1.154 364 A CA 1.384 53.559 52.037 0.230 0.000 0.679 364 A CB -0.179 18.827 19.000 0.010 0.000 0.795 364 A HN 0.343 nan 8.150 nan 0.000 0.458 365 D N -0.460 120.038 120.400 0.163 0.000 2.224 365 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 365 D C 2.000 178.367 176.300 0.111 0.000 0.965 365 D CA 2.000 56.084 54.000 0.141 0.000 0.852 365 D CB -0.091 40.767 40.800 0.097 0.000 0.947 365 D HN 0.646 nan 8.370 nan 0.000 0.494 366 T N -3.380 111.214 114.554 0.066 0.000 2.955 366 T HA -0.038 4.311 4.350 -0.000 0.000 0.251 366 T C 1.723 176.411 174.700 -0.021 0.000 1.002 366 T CA -0.112 61.993 62.100 0.009 0.000 0.970 366 T CB -0.087 68.750 68.868 -0.053 0.000 1.091 366 T HN 0.122 nan 8.240 nan 0.000 0.495 367 H N 0.944 119.916 119.070 -0.164 0.000 2.357 367 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 367 H C 0.879 175.976 175.328 -0.384 0.000 1.108 367 H CA 1.813 57.635 56.048 -0.376 0.000 1.273 367 H CB -0.276 29.108 29.762 -0.630 0.000 1.367 367 H HN 0.521 nan 8.280 nan 0.000 0.498 368 F N -0.798 119.166 119.950 0.023 0.000 2.721 368 F HA 0.060 4.586 4.527 -0.000 0.000 0.301 368 F C 2.087 177.889 175.800 0.003 0.000 1.096 368 F CA -0.281 57.723 58.000 0.007 0.000 1.308 368 F CB -0.047 39.007 39.000 0.091 0.000 1.086 368 F HN 0.060 nan 8.300 nan 0.000 0.587 369 L N 0.482 121.805 121.223 0.165 0.000 2.083 369 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 369 L C 2.030 178.960 176.870 0.100 0.000 1.083 369 L CA 1.791 56.709 54.840 0.130 0.000 0.752 369 L CB -0.662 41.455 42.059 0.097 0.000 0.899 369 L HN 0.155 nan 8.230 nan 0.000 0.433 370 L N -0.642 120.607 121.223 0.043 0.000 2.083 370 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 370 L C 2.413 179.351 176.870 0.114 0.000 1.083 370 L CA 1.569 56.459 54.840 0.085 0.000 0.752 370 L CB -0.836 41.234 42.059 0.017 0.000 0.899 370 L HN 0.504 nan 8.230 nan 0.000 0.433 371 N N 1.085 119.822 118.700 0.063 0.000 2.142 371 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 371 N C 1.966 177.480 175.510 0.007 0.000 1.023 371 N CA 1.192 54.265 53.050 0.040 0.000 0.852 371 N CB 0.083 38.617 38.487 0.078 0.000 0.998 371 N HN 0.307 nan 8.380 nan 0.000 0.424 372 I N 0.523 121.116 120.570 0.039 0.000 2.286 372 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 372 I C 2.380 178.463 176.117 -0.058 0.000 1.115 372 I CA 0.945 62.213 61.300 -0.052 0.000 1.392 372 I CB -0.503 37.512 38.000 0.024 0.000 1.065 372 I HN 0.213 nan 8.210 nan 0.000 0.418 373 Y N 2.292 122.518 120.300 -0.124 0.000 2.097 373 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 373 Y C 2.152 177.869 175.900 -0.304 0.000 1.152 373 Y CA 1.733 59.671 58.100 -0.270 0.000 1.136 373 Y CB -0.683 37.587 38.460 -0.316 0.000 0.975 373 Y HN 0.205 nan 8.280 nan 0.000 0.498 374 D N 0.161 120.258 120.400 -0.506 0.000 2.092 374 D HA -0.222 4.418 4.640 -0.000 0.000 0.193 374 D C 2.165 178.247 176.300 -0.363 0.000 0.994 374 D CA 1.982 55.661 54.000 -0.534 0.000 0.828 374 D CB -0.447 40.197 40.800 -0.261 0.000 0.963 374 D HN 0.592 nan 8.370 nan 0.000 0.450 375 Q N -0.090 119.564 119.800 -0.244 0.000 2.079 375 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 375 Q C 2.608 178.496 176.000 -0.187 0.000 0.974 375 Q CA 0.668 56.357 55.803 -0.190 0.000 0.840 375 Q CB -0.046 28.575 28.738 -0.197 0.000 0.898 375 Q HN 0.324 nan 8.270 nan 0.000 0.430 376 L N 0.194 121.298 121.223 -0.197 0.000 2.027 376 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 376 L C 2.719 179.578 176.870 -0.019 0.000 1.074 376 L CA 1.066 55.868 54.840 -0.063 0.000 0.745 376 L CB -0.520 41.585 42.059 0.076 0.000 0.898 376 L HN 0.215 nan 8.230 nan 0.000 0.433 377 R N 0.580 120.976 120.500 -0.173 0.000 2.096 377 R HA -0.200 4.140 4.340 -0.000 0.000 0.240 377 R C 2.113 178.338 176.300 -0.125 0.000 1.139 377 R CA 2.015 58.004 56.100 -0.184 0.000 0.952 377 R CB -0.199 29.726 30.300 -0.625 0.000 0.854 377 R HN 0.392 nan 8.270 nan 0.000 0.436 378 N N 0.907 119.504 118.700 -0.171 0.000 2.120 378 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 378 N C 1.626 177.105 175.510 -0.052 0.000 1.024 378 N CA 1.313 54.299 53.050 -0.107 0.000 0.852 378 N CB -0.296 38.126 38.487 -0.108 0.000 1.003 378 N HN 0.139 nan 8.380 nan 0.000 0.424 379 K N 1.351 121.728 120.400 -0.039 0.000 2.097 379 K HA 0.058 4.378 4.320 -0.000 0.000 0.206 379 K C 1.976 178.579 176.600 0.005 0.000 1.049 379 K CA 0.768 57.051 56.287 -0.006 0.000 0.933 379 K CB -0.443 32.063 32.500 0.010 0.000 0.717 379 K HN 0.144 nan 8.250 nan 0.000 0.442 380 L N -0.012 121.220 121.223 0.015 0.000 2.017 380 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 380 L C 2.343 179.218 176.870 0.008 0.000 1.073 380 L CA 1.244 56.098 54.840 0.023 0.000 0.745 380 L CB -0.370 41.725 42.059 0.061 0.000 0.894 380 L HN 0.148 nan 8.230 nan 0.000 0.432 381 I N -0.261 120.308 120.570 -0.002 0.000 2.142 381 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 381 I C 2.637 178.749 176.117 -0.009 0.000 1.078 381 I CA 1.493 62.787 61.300 -0.009 0.000 1.343 381 I CB -0.352 37.634 38.000 -0.022 0.000 1.046 381 I HN 0.336 nan 8.210 nan 0.000 0.405 382 E N 0.777 120.971 120.200 -0.010 0.000 2.171 382 E HA -0.252 4.098 4.350 -0.000 0.000 0.197 382 E C 1.772 178.371 176.600 -0.001 0.000 0.997 382 E CA 1.695 58.091 56.400 -0.006 0.000 0.810 382 E CB 0.065 29.762 29.700 -0.004 0.000 0.738 382 E HN 0.545 nan 8.360 nan 0.000 0.467 383 S N -0.690 115.011 115.700 0.001 0.000 2.554 383 S HA 0.074 4.543 4.470 -0.000 0.000 0.226 383 S C 0.413 175.011 174.600 -0.004 0.000 0.980 383 S CA 0.142 58.343 58.200 0.001 0.000 0.939 383 S CB -0.122 63.082 63.200 0.007 0.000 0.832 383 S HN 0.443 nan 8.310 nan 0.000 0.486 384 N N 1.200 119.896 118.700 -0.005 0.000 2.740 384 N HA -0.167 4.572 4.740 -0.000 0.000 0.248 384 N C -0.095 175.407 175.510 -0.013 0.000 1.062 384 N CA 0.777 53.821 53.050 -0.009 0.000 0.704 384 N CB -0.652 37.829 38.487 -0.011 0.000 0.968 384 N HN 0.588 nan 8.380 nan 0.000 0.547 385 K N -0.099 120.295 120.400 -0.011 0.000 2.447 385 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 385 K C 1.355 177.944 176.600 -0.019 0.000 1.059 385 K CA -0.404 55.872 56.287 -0.018 0.000 1.065 385 K CB 0.391 32.881 32.500 -0.018 0.000 0.885 385 K HN 0.114 nan 8.250 nan 0.000 0.545 386 L N 1.719 122.938 121.223 -0.007 0.000 2.083 386 L HA -0.095 4.244 4.340 -0.000 0.000 0.209 386 L C 2.170 179.024 176.870 -0.026 0.000 1.083 386 L CA 1.800 56.639 54.840 -0.002 0.000 0.752 386 L CB -0.489 41.579 42.059 0.014 0.000 0.899 386 L HN 0.179 nan 8.230 nan 0.000 0.433 387 A N -0.428 122.381 122.820 -0.020 0.000 1.892 387 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 387 A C 2.356 179.941 177.584 0.002 0.000 1.188 387 A CA 1.842 53.872 52.037 -0.011 0.000 0.631 387 A CB -1.644 17.343 19.000 -0.020 0.000 0.822 387 A HN 0.537 nan 8.150 nan 0.000 0.447 388 G N -0.896 107.893 108.800 -0.018 0.000 2.402 388 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.216 388 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.216 388 G C 1.499 176.395 174.900 -0.007 0.000 1.162 388 G CA 1.164 46.268 45.100 0.005 0.000 0.777 388 G HN 0.333 nan 8.290 nan 0.000 0.539 389 V N 1.018 120.882 119.914 -0.083 0.000 2.358 389 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 389 V C 2.899 178.864 176.094 -0.214 0.000 1.047 389 V CA 1.325 63.512 62.300 -0.187 0.000 1.035 389 V CB -0.386 31.280 31.823 -0.262 0.000 0.658 389 V HN 0.342 nan 8.190 nan 0.000 0.452 390 L N -1.219 119.914 121.223 -0.150 0.000 2.083 390 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 390 L C 2.490 179.378 176.870 0.031 0.000 1.083 390 L CA 1.913 56.680 54.840 -0.121 0.000 0.752 390 L CB -0.734 41.215 42.059 -0.183 0.000 0.899 390 L HN 0.439 nan 8.230 nan 0.000 0.433 391 Y N 1.275 121.528 120.300 -0.078 0.000 2.114 391 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 391 Y C 2.633 178.454 175.900 -0.131 0.000 1.143 391 Y CA 1.549 59.608 58.100 -0.070 0.000 1.135 391 Y CB -0.185 38.226 38.460 -0.081 0.000 0.980 391 Y HN 0.097 nan 8.280 nan 0.000 0.499 392 E N 0.096 120.101 120.200 -0.325 0.000 2.097 392 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 392 E C 2.320 178.619 176.600 -0.501 0.000 1.000 392 E CA 1.699 57.745 56.400 -0.591 0.000 0.804 392 E CB -0.500 28.733 29.700 -0.778 0.000 0.740 392 E HN 0.511 nan 8.360 nan 0.000 0.454 393 S N 0.715 116.231 115.700 -0.307 0.000 2.383 393 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 393 S C 1.904 176.442 174.600 -0.104 0.000 1.026 393 S CA 0.757 58.863 58.200 -0.156 0.000 0.981 393 S CB -0.119 63.015 63.200 -0.111 0.000 0.818 393 S HN 0.231 nan 8.310 nan 0.000 0.472 394 R N 1.400 121.845 120.500 -0.092 0.000 2.092 394 R HA 0.045 4.384 4.340 -0.000 0.000 0.231 394 R C 1.773 177.991 176.300 -0.137 0.000 1.119 394 R CA 1.124 57.183 56.100 -0.069 0.000 0.970 394 R CB -0.318 29.958 30.300 -0.039 0.000 0.864 394 R HN 0.337 nan 8.270 nan 0.000 0.440 395 N N 0.227 118.772 118.700 -0.259 0.000 2.244 395 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 395 N C 1.810 177.247 175.510 -0.122 0.000 1.016 395 N CA 0.822 53.733 53.050 -0.232 0.000 0.866 395 N CB -0.107 38.146 38.487 -0.389 0.000 0.980 395 N HN 0.006 nan 8.380 nan 0.000 0.430 396 V N 1.450 121.290 119.914 -0.123 0.000 2.358 396 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 396 V C 2.316 178.383 176.094 -0.045 0.000 1.047 396 V CA 1.725 63.993 62.300 -0.053 0.000 1.035 396 V CB -0.816 30.994 31.823 -0.023 0.000 0.658 396 V HN 0.272 nan 8.190 nan 0.000 0.452 397 A N -0.789 122.003 122.820 -0.046 0.000 2.067 397 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 397 A C 2.210 179.909 177.584 0.191 0.000 1.158 397 A CA 1.542 53.587 52.037 0.013 0.000 0.661 397 A CB -0.351 18.645 19.000 -0.006 0.000 0.801 397 A HN 0.517 nan 8.150 nan 0.000 0.452 398 K N -0.423 120.047 120.400 0.118 0.000 2.418 398 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 398 K C 0.380 177.187 176.600 0.344 0.000 1.035 398 K CA -0.178 56.230 56.287 0.203 0.000 1.003 398 K CB 0.059 32.575 32.500 0.027 0.000 0.793 398 K HN 0.386 nan 8.250 nan 0.000 0.494 399 R N 1.466 122.064 120.500 0.164 0.000 2.566 399 R HA -0.041 4.299 4.340 -0.000 0.000 0.273 399 R C 0.094 176.457 176.300 0.104 0.000 0.981 399 R CA 0.575 56.736 56.100 0.102 0.000 1.091 399 R CB 0.307 30.623 30.300 0.028 0.000 0.924 399 R HN 0.068 nan 8.270 nan 0.000 0.411 400 R N 2.812 123.366 120.500 0.089 0.000 2.637 400 R HA 0.247 4.587 4.340 -0.000 0.000 0.291 400 R C -1.356 174.978 176.300 0.058 0.000 0.963 400 R CA -0.668 55.473 56.100 0.067 0.000 0.901 400 R CB 0.943 31.305 30.300 0.103 0.000 1.160 400 R HN 0.443 nan 8.270 nan 0.000 0.457 401 F N 2.926 122.807 119.950 -0.115 0.000 2.408 401 F HA 0.454 4.981 4.527 -0.000 0.000 0.344 401 F C -0.760 174.907 175.800 -0.222 0.000 1.112 401 F CA -0.339 57.541 58.000 -0.201 0.000 1.096 401 F CB 1.387 40.132 39.000 -0.424 0.000 1.129 401 F HN 0.578 nan 8.300 nan 0.000 0.486 402 E N 3.984 123.429 120.200 -1.259 0.000 2.356 402 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 402 E C -1.724 174.262 176.600 -1.024 0.000 0.904 402 E CA -0.660 55.134 56.400 -1.010 0.000 0.757 402 E CB 0.933 30.417 29.700 -0.360 0.000 1.232 402 E HN 0.454 nan 8.360 nan 0.000 0.442 403 Y N 1.512 121.523 120.300 -0.481 0.000 2.550 403 Y HA 0.022 4.572 4.550 -0.000 0.000 0.343 403 Y C 1.995 177.794 175.900 -0.169 0.000 1.245 403 Y CA 0.774 58.741 58.100 -0.221 0.000 1.462 403 Y CB 0.620 39.084 38.460 0.007 0.000 1.340 403 Y HN 0.647 nan 8.280 nan 0.000 0.604 404 S N 1.174 116.919 115.700 0.075 0.000 2.419 404 S HA -0.235 4.235 4.470 -0.000 0.000 0.235 404 S C 2.120 176.651 174.600 -0.115 0.000 1.019 404 S CA 1.732 59.907 58.200 -0.043 0.000 0.982 404 S CB -0.244 62.948 63.200 -0.013 0.000 0.789 404 S HN 0.749 nan 8.310 nan 0.000 0.490 405 K N -0.820 119.470 120.400 -0.183 0.000 2.147 405 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 405 K C 0.205 176.466 176.600 -0.564 0.000 1.049 405 K CA 1.276 57.289 56.287 -0.457 0.000 0.936 405 K CB -0.101 31.962 32.500 -0.729 0.000 0.722 405 K HN 0.537 nan 8.250 nan 0.000 0.446 406 Y N 1.102 121.421 120.300 0.032 0.000 2.720 406 Y HA 0.206 4.756 4.550 -0.000 0.000 0.268 406 Y C -0.326 175.541 175.900 -0.054 0.000 1.142 406 Y CA -0.863 57.242 58.100 0.008 0.000 1.193 406 Y CB 0.062 38.551 38.460 0.048 0.000 1.176 406 Y HN -0.017 nan 8.280 nan 0.000 0.542 407 R N 1.428 121.922 120.500 -0.011 0.000 2.543 407 R HA 0.330 4.670 4.340 -0.000 0.000 0.277 407 R C -2.740 173.528 176.300 -0.053 0.000 1.074 407 R CA -1.582 54.475 56.100 -0.072 0.000 1.076 407 R CB -0.113 30.118 30.300 -0.116 0.000 0.993 407 R HN -0.055 nan 8.270 nan 0.000 0.459 408 P HA -0.041 nan 4.420 nan 0.000 0.269 408 P C 0.671 177.946 177.300 -0.041 0.000 1.215 408 P CA -0.179 62.890 63.100 -0.051 0.000 0.780 408 P CB 0.764 32.422 31.700 -0.069 0.000 0.898 409 L N 0.901 122.110 121.223 -0.024 0.000 1.989 409 L HA -0.086 4.254 4.340 -0.000 0.000 0.211 409 L C 1.216 178.072 176.870 -0.023 0.000 1.071 409 L CA 1.682 56.508 54.840 -0.023 0.000 0.749 409 L CB -1.146 40.907 42.059 -0.010 0.000 0.890 409 L HN 0.390 nan 8.230 nan 0.000 0.431 410 T N 2.577 117.122 114.554 -0.016 0.000 2.782 410 T HA 0.203 4.553 4.350 -0.000 0.000 0.298 410 T C -2.154 172.536 174.700 -0.017 0.000 0.944 410 T CA -1.067 61.026 62.100 -0.012 0.000 1.001 410 T CB 0.648 69.515 68.868 -0.003 0.000 0.932 410 T HN 0.111 nan 8.240 nan 0.000 0.524 411 P HA 0.095 nan 4.420 nan 0.000 0.261 411 P C -0.269 177.028 177.300 -0.006 0.000 1.203 411 P CA -0.033 63.053 63.100 -0.024 0.000 0.767 411 P CB 0.402 32.088 31.700 -0.023 0.000 0.785 412 S N 1.605 117.301 115.700 -0.006 0.000 2.751 412 S HA 0.443 4.913 4.470 -0.000 0.000 0.310 412 S C 0.924 175.541 174.600 0.028 0.000 1.128 412 S CA -0.421 57.785 58.200 0.010 0.000 0.931 412 S CB 1.099 64.302 63.200 0.005 0.000 1.177 412 S HN 0.335 nan 8.310 nan 0.000 0.530 413 S N -0.803 114.919 115.700 0.036 0.000 2.605 413 S HA 0.218 4.688 4.470 -0.000 0.000 0.217 413 S C 0.468 175.097 174.600 0.048 0.000 0.958 413 S CA -0.118 58.117 58.200 0.058 0.000 0.919 413 S CB -0.403 62.827 63.200 0.049 0.000 0.780 413 S HN 0.690 nan 8.310 nan 0.000 0.507 414 E N 0.846 121.065 120.200 0.030 0.000 2.340 414 E HA 0.246 4.596 4.350 -0.000 0.000 0.194 414 E C -0.139 176.481 176.600 0.033 0.000 0.996 414 E CA 0.236 56.653 56.400 0.028 0.000 0.869 414 E CB 0.508 30.217 29.700 0.016 0.000 0.835 414 E HN 0.350 nan 8.360 nan 0.000 0.493 415 V N 0.639 120.564 119.914 0.018 0.000 2.709 415 V HA 0.324 4.444 4.120 -0.000 0.000 0.308 415 V C -1.492 174.619 176.094 0.028 0.000 1.062 415 V CA -1.112 61.186 62.300 -0.004 0.000 0.901 415 V CB 1.698 33.471 31.823 -0.083 0.000 1.003 415 V HN 0.047 nan 8.190 nan 0.000 0.425 416 Y N 2.652 122.916 120.300 -0.059 0.000 2.341 416 Y HA 0.718 5.268 4.550 -0.000 0.000 0.338 416 Y C 0.033 175.905 175.900 -0.047 0.000 0.965 416 Y CA -0.102 57.982 58.100 -0.027 0.000 1.108 416 Y CB 1.968 40.420 38.460 -0.012 0.000 1.180 416 Y HN 0.632 nan 8.280 nan 0.000 0.458 417 S N 7.238 122.428 115.700 -0.850 0.000 2.536 417 S HA 0.495 4.965 4.470 -0.000 0.000 0.298 417 S C -2.842 171.347 174.600 -0.685 0.000 1.083 417 S CA -1.527 56.340 58.200 -0.556 0.000 0.995 417 S CB 1.867 64.874 63.200 -0.322 0.000 1.058 417 S HN 0.522 nan 8.310 nan 0.000 0.488 418 P HA 0.091 nan 4.420 nan 0.000 0.261 418 P C -1.029 176.254 177.300 -0.029 0.000 1.173 418 P CA 0.514 63.660 63.100 0.076 0.000 0.760 418 P CB 0.092 31.960 31.700 0.279 0.000 0.783 419 I N 2.862 123.469 120.570 0.061 0.000 2.405 419 I HA 0.132 4.302 4.170 -0.000 0.000 0.280 419 I C 0.665 176.853 176.117 0.120 0.000 1.027 419 I CA -0.605 60.736 61.300 0.068 0.000 1.161 419 I CB 0.737 38.799 38.000 0.103 0.000 1.300 419 I HN 0.257 nan 8.210 nan 0.000 0.463 420 E N 5.986 126.254 120.200 0.112 0.000 2.905 420 E HA -0.138 4.212 4.350 -0.000 0.000 0.240 420 E C 0.229 176.925 176.600 0.160 0.000 0.990 420 E CA 0.505 56.990 56.400 0.141 0.000 0.954 420 E CB 0.396 30.209 29.700 0.188 0.000 0.908 420 E HN 0.440 nan 8.360 nan 0.000 0.532 421 K N 3.002 123.489 120.400 0.144 0.000 2.630 421 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 421 K C -0.036 176.660 176.600 0.160 0.000 1.024 421 K CA 0.487 56.863 56.287 0.148 0.000 1.157 421 K CB 0.199 32.776 32.500 0.128 0.000 0.899 421 K HN 0.419 nan 8.250 nan 0.000 0.501 422 E N -0.717 119.601 120.200 0.196 0.000 2.458 422 E HA 0.243 4.593 4.350 -0.000 0.000 0.278 422 E C -0.908 175.910 176.600 0.363 0.000 1.004 422 E CA -0.950 55.587 56.400 0.229 0.000 0.823 422 E CB 1.522 31.314 29.700 0.154 0.000 1.396 422 E HN -0.096 nan 8.360 nan 0.000 0.463 423 S N 2.225 118.204 115.700 0.466 0.000 3.722 423 S HA -0.118 4.352 4.470 -0.000 0.000 0.446 423 S C -2.409 172.482 174.600 0.486 0.000 1.120 423 S CA -0.259 58.332 58.200 0.652 0.000 0.854 423 S CB -0.574 62.995 63.200 0.616 0.000 0.669 423 S HN 0.263 nan 8.310 nan 0.000 0.454 424 P HA -0.048 nan 4.420 nan 0.000 0.255 424 P C -0.028 177.375 177.300 0.172 0.000 1.173 424 P CA -0.089 63.111 63.100 0.167 0.000 0.780 424 P CB 0.034 31.728 31.700 -0.009 0.000 0.758 425 W N 7.269 128.599 121.300 0.049 0.000 2.651 425 W HA -0.218 4.442 4.660 0.000 0.000 0.319 425 W C 0.589 176.889 176.519 -0.367 0.000 0.877 425 W CA 0.505 57.791 57.345 -0.098 0.000 1.000 425 W CB -0.492 28.944 29.460 -0.040 0.000 1.049 425 W HN 0.577 nan 8.180 nan 0.000 0.534 426 K N 2.668 122.367 120.400 -1.169 0.000 1.782 426 K HA -0.295 4.025 4.320 -0.000 0.000 0.503 426 K C 0.178 176.339 176.600 -0.731 0.000 1.802 426 K CA 0.578 56.142 56.287 -1.204 0.000 0.860 426 K CB -1.126 30.692 32.500 -1.137 0.000 1.373 426 K HN 0.517 nan 8.250 nan 0.000 0.711 427 I N 3.092 123.402 120.570 -0.433 0.000 3.417 427 I HA -0.181 3.989 4.170 -0.000 0.000 0.317 427 I C 0.636 176.689 176.117 -0.106 0.000 1.257 427 I CA 0.797 61.990 61.300 -0.179 0.000 1.379 427 I CB -1.867 36.036 38.000 -0.162 0.000 1.419 427 I HN 0.305 nan 8.210 nan 0.000 0.507 428 L N 5.964 127.233 121.223 0.078 0.000 2.483 428 L HA 0.107 4.447 4.340 -0.000 0.000 0.276 428 L C 1.080 177.976 176.870 0.043 0.000 1.213 428 L CA 0.165 55.101 54.840 0.161 0.000 0.843 428 L CB -0.012 42.317 42.059 0.450 0.000 1.107 428 L HN 0.390 nan 8.230 nan 0.000 0.487 429 M N 1.270 120.793 119.600 -0.128 0.000 2.562 429 M HA 0.072 4.552 4.480 -0.000 0.000 0.257 429 M C 0.795 176.974 176.300 -0.202 0.000 1.099 429 M CA 0.966 56.148 55.300 -0.197 0.000 1.099 429 M CB -0.659 31.773 32.600 -0.281 0.000 1.427 429 M HN 0.606 nan 8.290 nan 0.000 0.489 430 Y N 0.624 120.958 120.300 0.057 0.000 2.497 430 Y HA 0.093 4.643 4.550 -0.000 0.000 0.345 430 Y C 0.216 176.031 175.900 -0.141 0.000 1.204 430 Y CA -0.345 57.718 58.100 -0.061 0.000 1.265 430 Y CB -1.927 36.540 38.460 0.013 0.000 1.121 430 Y HN 0.266 nan 8.280 nan 0.000 0.493 431 Q N 0.122 119.968 119.800 0.076 0.000 4.129 431 Q HA -0.232 4.108 4.340 -0.000 0.000 0.390 431 Q C -0.540 175.500 176.000 0.066 0.000 1.090 431 Q CA 0.662 56.523 55.803 0.095 0.000 1.344 431 Q CB -0.768 27.985 28.738 0.024 0.000 1.031 431 Q HN 0.621 nan 8.270 nan 0.000 0.470 432 Y N 1.726 122.072 120.300 0.075 0.000 2.706 432 Y HA -0.018 4.532 4.550 -0.000 0.000 0.362 432 Y C 0.989 176.900 175.900 0.018 0.000 1.107 432 Y CA -0.233 57.899 58.100 0.054 0.000 1.477 432 Y CB -0.112 38.382 38.460 0.057 0.000 1.326 432 Y HN 0.714 nan 8.280 nan 0.000 0.499 433 N N 1.094 119.865 118.700 0.117 0.000 2.815 433 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 433 N C -0.581 174.963 175.510 0.057 0.000 1.110 433 N CA 0.264 53.350 53.050 0.060 0.000 0.699 433 N CB -1.262 37.248 38.487 0.037 0.000 1.040 433 N HN 0.603 nan 8.380 nan 0.000 0.555 434 I N 0.310 120.931 120.570 0.084 0.000 2.996 434 I HA 0.019 4.189 4.170 -0.000 0.000 0.285 434 I C -1.489 174.639 176.117 0.019 0.000 1.173 434 I CA -0.873 60.463 61.300 0.060 0.000 1.396 434 I CB -0.720 37.326 38.000 0.076 0.000 1.470 434 I HN 0.013 nan 8.210 nan 0.000 0.586 435 P HA -0.019 nan 4.420 nan 0.000 0.266 435 P C -1.748 175.545 177.300 -0.011 0.000 1.180 435 P CA -0.608 62.486 63.100 -0.009 0.000 0.765 435 P CB 0.031 31.720 31.700 -0.018 0.000 0.806 436 P HA -0.252 nan 4.420 nan 0.000 0.208 436 P C 1.462 178.749 177.300 -0.021 0.000 1.180 436 P CA 1.565 64.654 63.100 -0.019 0.000 0.935 436 P CB -0.324 31.365 31.700 -0.017 0.000 0.785 437 E N 0.617 120.807 120.200 -0.018 0.000 2.273 437 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 437 E C 1.166 177.757 176.600 -0.016 0.000 1.002 437 E CA 1.239 57.629 56.400 -0.017 0.000 0.828 437 E CB -0.888 28.804 29.700 -0.013 0.000 0.747 437 E HN 0.333 nan 8.360 nan 0.000 0.491 438 R N 1.301 121.792 120.500 -0.015 0.000 2.535 438 R HA 0.019 4.359 4.340 -0.000 0.000 0.233 438 R C 1.698 177.992 176.300 -0.009 0.000 1.202 438 R CA 0.699 56.793 56.100 -0.010 0.000 1.205 438 R CB -0.188 30.107 30.300 -0.008 0.000 1.153 438 R HN 0.510 nan 8.270 nan 0.000 0.512 439 E N -0.447 119.738 120.200 -0.024 0.000 2.250 439 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 439 E C 1.468 178.047 176.600 -0.036 0.000 0.986 439 E CA 0.339 56.713 56.400 -0.044 0.000 0.849 439 E CB -0.003 29.649 29.700 -0.079 0.000 0.797 439 E HN -0.001 nan 8.360 nan 0.000 0.482 440 V N 1.438 121.341 119.914 -0.019 0.000 2.358 440 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 440 V C 2.357 178.464 176.094 0.022 0.000 1.047 440 V CA 1.583 63.882 62.300 -0.002 0.000 1.035 440 V CB -0.432 31.392 31.823 0.002 0.000 0.658 440 V HN 0.298 nan 8.190 nan 0.000 0.452 441 L N 0.140 121.375 121.223 0.020 0.000 2.012 441 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 441 L C 2.372 179.285 176.870 0.072 0.000 1.073 441 L CA 1.946 56.805 54.840 0.033 0.000 0.748 441 L CB -0.700 41.369 42.059 0.016 0.000 0.891 441 L HN 0.137 nan 8.230 nan 0.000 0.431 442 V N 0.352 120.311 119.914 0.075 0.000 2.287 442 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 442 V C 2.885 179.131 176.094 0.253 0.000 1.053 442 V CA 2.131 64.526 62.300 0.158 0.000 1.027 442 V CB -0.934 30.948 31.823 0.097 0.000 0.646 442 V HN 0.530 nan 8.190 nan 0.000 0.447 443 R N 0.278 120.834 120.500 0.095 0.000 2.075 443 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 443 R C 2.231 178.660 176.300 0.216 0.000 1.126 443 R CA 1.899 58.057 56.100 0.096 0.000 0.963 443 R CB -0.418 29.881 30.300 -0.001 0.000 0.858 443 R HN 0.667 nan 8.270 nan 0.000 0.435 444 E N 0.465 120.763 120.200 0.163 0.000 2.118 444 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 444 E C 2.182 178.930 176.600 0.247 0.000 0.992 444 E CA 1.291 57.795 56.400 0.174 0.000 0.804 444 E CB -0.172 29.592 29.700 0.106 0.000 0.741 444 E HN 0.312 nan 8.360 nan 0.000 0.458 445 L N -0.167 121.198 121.223 0.236 0.000 2.046 445 L HA -0.204 4.135 4.340 -0.000 0.000 0.208 445 L C 2.320 179.383 176.870 0.321 0.000 1.077 445 L CA 1.217 56.208 54.840 0.251 0.000 0.747 445 L CB -0.431 41.721 42.059 0.154 0.000 0.896 445 L HN 0.168 nan 8.230 nan 0.000 0.432 446 Y N 0.277 120.687 120.300 0.182 0.000 2.114 446 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 446 Y C 2.871 178.878 175.900 0.178 0.000 1.143 446 Y CA 1.618 59.827 58.100 0.182 0.000 1.135 446 Y CB -0.191 38.381 38.460 0.186 0.000 0.980 446 Y HN 0.187 nan 8.280 nan 0.000 0.499 447 Q N -1.633 118.381 119.800 0.357 0.000 2.124 447 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 447 Q C 1.972 178.082 176.000 0.182 0.000 0.977 447 Q CA 1.655 57.598 55.803 0.233 0.000 0.850 447 Q CB -0.519 28.340 28.738 0.201 0.000 0.901 447 Q HN 0.645 nan 8.270 nan 0.000 0.429 448 W N 1.915 123.264 121.300 0.082 0.000 2.354 448 W HA -0.171 4.490 4.660 0.001 0.000 0.315 448 W C 2.340 178.874 176.519 0.025 0.000 1.206 448 W CA 1.566 58.938 57.345 0.045 0.000 1.290 448 W CB -0.141 29.343 29.460 0.039 0.000 1.152 448 W HN -0.056 nan 8.180 nan 0.000 0.489 449 R N 0.335 120.880 120.500 0.076 0.000 2.083 449 R HA -0.238 4.102 4.340 -0.000 0.000 0.237 449 R C 1.956 178.118 176.300 -0.230 0.000 1.137 449 R CA 2.407 58.408 56.100 -0.164 0.000 0.951 449 R CB -0.953 29.358 30.300 0.018 0.000 0.851 449 R HN 0.236 nan 8.270 nan 0.000 0.434 450 D N -0.136 120.222 120.400 -0.070 0.000 2.117 450 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 450 D C 2.028 178.218 176.300 -0.183 0.000 0.987 450 D CA 1.201 55.185 54.000 -0.027 0.000 0.829 450 D CB 0.011 40.856 40.800 0.076 0.000 0.961 450 D HN 0.279 nan 8.370 nan 0.000 0.460 451 L N 0.163 121.250 121.223 -0.227 0.000 2.046 451 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 451 L C 2.394 179.046 176.870 -0.364 0.000 1.077 451 L CA 0.449 55.125 54.840 -0.274 0.000 0.747 451 L CB -0.318 41.620 42.059 -0.201 0.000 0.896 451 L HN 0.223 nan 8.230 nan 0.000 0.432 452 I N 0.066 120.314 120.570 -0.535 0.000 2.252 452 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 452 I C 2.850 178.746 176.117 -0.368 0.000 1.102 452 I CA 1.476 62.461 61.300 -0.525 0.000 1.385 452 I CB -1.216 36.239 38.000 -0.909 0.000 1.064 452 I HN 0.196 nan 8.210 nan 0.000 0.414 453 A N 1.129 123.747 122.820 -0.336 0.000 1.883 453 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 453 A C 2.455 179.916 177.584 -0.206 0.000 1.186 453 A CA 1.745 53.686 52.037 -0.160 0.000 0.624 453 A CB -0.684 18.358 19.000 0.071 0.000 0.822 453 A HN 0.342 nan 8.150 nan 0.000 0.444 454 R N -1.123 119.061 120.500 -0.527 0.000 2.096 454 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 454 R C 2.550 178.628 176.300 -0.370 0.000 1.127 454 R CA 1.559 57.191 56.100 -0.781 0.000 0.968 454 R CB -0.325 29.470 30.300 -0.841 0.000 0.861 454 R HN 0.640 nan 8.270 nan 0.000 0.440 455 R N 0.906 121.248 120.500 -0.263 0.000 2.073 455 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 455 R C 0.692 176.941 176.300 -0.085 0.000 1.134 455 R CA 1.974 57.983 56.100 -0.150 0.000 0.952 455 R CB 0.030 30.253 30.300 -0.129 0.000 0.850 455 R HN 0.107 nan 8.270 nan 0.000 0.433 456 D N 0.287 120.647 120.400 -0.066 0.000 2.339 456 D HA -0.011 4.628 4.640 -0.000 0.000 0.217 456 D C -0.372 175.921 176.300 -0.012 0.000 1.050 456 D CA 0.430 54.434 54.000 0.007 0.000 0.856 456 D CB -0.111 40.769 40.800 0.133 0.000 0.922 456 D HN 0.260 nan 8.370 nan 0.000 0.518 457 D N 1.336 121.711 120.400 -0.042 0.000 2.812 457 D HA -0.165 4.475 4.640 -0.000 0.000 0.237 457 D C -0.600 175.699 176.300 -0.000 0.000 1.162 457 D CA 0.729 54.729 54.000 0.000 0.000 0.740 457 D CB -0.388 40.422 40.800 0.016 0.000 1.000 457 D HN 0.112 nan 8.370 nan 0.000 0.416 458 E N -0.553 119.654 120.200 0.012 0.000 2.423 458 E HA 0.571 4.920 4.350 -0.000 0.000 0.269 458 E C 0.042 176.650 176.600 0.013 0.000 0.948 458 E CA -0.675 55.699 56.400 -0.043 0.000 0.802 458 E CB 1.326 31.024 29.700 -0.003 0.000 1.339 458 E HN 0.234 nan 8.360 nan 0.000 0.445 459 S N -0.355 115.310 115.700 -0.057 0.000 2.616 459 S HA 0.332 4.802 4.470 -0.000 0.000 0.277 459 S C -2.062 172.535 174.600 -0.005 0.000 1.234 459 S CA -1.153 57.014 58.200 -0.057 0.000 1.028 459 S CB 1.680 64.853 63.200 -0.044 0.000 0.988 459 S HN 0.107 nan 8.310 nan 0.000 0.522 460 P HA -0.189 nan 4.420 nan 0.000 0.216 460 P C 1.573 178.871 177.300 -0.004 0.000 1.150 460 P CA 1.370 64.466 63.100 -0.007 0.000 0.843 460 P CB -0.025 31.683 31.700 0.014 0.000 0.787 461 R N -1.732 118.804 120.500 0.060 0.000 2.115 461 R HA -0.085 4.255 4.340 -0.000 0.000 0.226 461 R C 2.162 178.541 176.300 0.132 0.000 1.100 461 R CA 1.081 57.250 56.100 0.115 0.000 0.980 461 R CB -1.698 28.723 30.300 0.200 0.000 0.875 461 R HN 0.119 nan 8.270 nan 0.000 0.445 462 F N 2.296 122.199 119.950 -0.078 0.000 2.134 462 F HA -0.122 4.405 4.527 0.000 0.000 0.299 462 F C 1.981 177.710 175.800 -0.119 0.000 1.097 462 F CA 1.249 59.091 58.000 -0.264 0.000 1.264 462 F CB -0.235 38.379 39.000 -0.643 0.000 1.001 462 F HN -0.195 nan 8.300 nan 0.000 0.479 463 V N 0.210 119.958 119.914 -0.276 0.000 2.295 463 V HA -0.181 3.938 4.120 -0.000 0.000 0.246 463 V C 1.024 177.020 176.094 -0.164 0.000 1.049 463 V CA 1.968 64.035 62.300 -0.388 0.000 1.024 463 V CB -0.491 31.082 31.823 -0.416 0.000 0.648 463 V HN 0.489 nan 8.190 nan 0.000 0.447 464 M N 0.668 120.214 119.600 -0.089 0.000 2.387 464 M HA 0.355 4.835 4.480 -0.000 0.000 0.215 464 M C -3.182 173.101 176.300 -0.027 0.000 0.973 464 M CA -1.359 53.927 55.300 -0.023 0.000 0.924 464 M CB 2.326 34.965 32.600 0.064 0.000 2.471 464 M HN -0.084 nan 8.290 nan 0.000 0.445 465 P HA 0.178 nan 4.420 nan 0.000 0.274 465 P C -0.245 177.032 177.300 -0.038 0.000 1.231 465 P CA 0.033 63.131 63.100 -0.003 0.000 0.790 465 P CB 0.624 32.339 31.700 0.024 0.000 0.951 466 N N 1.642 120.319 118.700 -0.038 0.000 2.091 466 N HA -0.242 4.498 4.740 -0.000 0.000 0.193 466 N C 1.690 177.140 175.510 -0.099 0.000 1.021 466 N CA 1.452 54.469 53.050 -0.055 0.000 0.862 466 N CB -0.478 38.030 38.487 0.036 0.000 1.018 466 N HN 0.622 nan 8.380 nan 0.000 0.429 467 Q N 0.409 120.172 119.800 -0.061 0.000 2.135 467 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 467 Q C 2.074 177.994 176.000 -0.133 0.000 0.981 467 Q CA 1.024 56.763 55.803 -0.106 0.000 0.856 467 Q CB -0.026 28.725 28.738 0.021 0.000 0.902 467 Q HN 0.251 nan 8.270 nan 0.000 0.425 468 L N 0.419 121.596 121.223 -0.075 0.000 2.072 468 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 468 L C 2.126 178.954 176.870 -0.070 0.000 1.079 468 L CA 1.365 56.171 54.840 -0.057 0.000 0.752 468 L CB -0.677 41.362 42.059 -0.033 0.000 0.906 468 L HN 0.388 nan 8.230 nan 0.000 0.436 469 L N -0.516 120.656 121.223 -0.085 0.000 2.042 469 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 469 L C 2.480 179.291 176.870 -0.098 0.000 1.076 469 L CA 1.728 56.520 54.840 -0.079 0.000 0.749 469 L CB -0.477 41.507 42.059 -0.125 0.000 0.893 469 L HN 0.361 nan 8.230 nan 0.000 0.432 470 A N -0.250 122.444 122.820 -0.210 0.000 1.877 470 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 470 A C 2.458 179.918 177.584 -0.207 0.000 1.186 470 A CA 1.752 53.578 52.037 -0.352 0.000 0.620 470 A CB -1.067 17.288 19.000 -1.074 0.000 0.822 470 A HN 0.593 nan 8.150 nan 0.000 0.443 471 A N -0.348 122.397 122.820 -0.125 0.000 1.908 471 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 471 A C 2.189 179.868 177.584 0.159 0.000 1.181 471 A CA 1.632 53.724 52.037 0.092 0.000 0.627 471 A CB -0.633 18.409 19.000 0.070 0.000 0.818 471 A HN 0.486 nan 8.150 nan 0.000 0.445 472 L N -0.650 120.599 121.223 0.043 0.000 2.046 472 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 472 L C 2.482 179.370 176.870 0.029 0.000 1.077 472 L CA 1.060 55.922 54.840 0.037 0.000 0.747 472 L CB -0.406 41.645 42.059 -0.014 0.000 0.896 472 L HN 0.261 nan 8.230 nan 0.000 0.432 473 V N -0.309 119.604 119.914 -0.002 0.000 2.515 473 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 473 V C 2.622 178.692 176.094 -0.039 0.000 1.058 473 V CA 1.605 63.898 62.300 -0.011 0.000 1.064 473 V CB -0.779 31.041 31.823 -0.005 0.000 0.675 473 V HN 0.459 nan 8.190 nan 0.000 0.461 474 A N -0.947 121.830 122.820 -0.073 0.000 1.872 474 A HA -0.133 4.186 4.320 -0.000 0.000 0.214 474 A C 1.964 179.336 177.584 -0.353 0.000 1.187 474 A CA 1.545 53.443 52.037 -0.232 0.000 0.614 474 A CB -0.541 18.253 19.000 -0.344 0.000 0.826 474 A HN 0.582 nan 8.150 nan 0.000 0.442 475 Y N 0.579 120.866 120.300 -0.021 0.000 2.478 475 Y HA 0.110 4.659 4.550 -0.001 0.000 0.261 475 Y C 1.477 177.364 175.900 -0.022 0.000 1.127 475 Y CA 0.743 58.832 58.100 -0.018 0.000 1.288 475 Y CB -0.267 38.180 38.460 -0.020 0.000 1.084 475 Y HN 0.451 nan 8.280 nan 0.000 0.530 476 T N -0.498 114.105 114.554 0.082 0.000 3.473 476 T HA -0.171 4.179 4.350 -0.000 0.000 0.403 476 T C -2.449 172.273 174.700 0.037 0.000 0.768 476 T CA -0.358 61.764 62.100 0.035 0.000 2.009 476 T CB -1.835 67.037 68.868 0.007 0.000 1.715 476 T HN 0.185 nan 8.240 nan 0.000 0.666 477 P HA 0.218 nan 4.420 nan 0.000 0.268 477 P C 0.902 178.197 177.300 -0.009 0.000 1.205 477 P CA 0.166 63.276 63.100 0.017 0.000 0.771 477 P CB 0.979 32.680 31.700 0.002 0.000 0.858 478 T N -1.856 112.691 114.554 -0.011 0.000 3.182 478 T HA 0.293 4.643 4.350 -0.000 0.000 0.277 478 T C -0.168 174.517 174.700 -0.025 0.000 1.013 478 T CA -0.411 61.677 62.100 -0.021 0.000 0.900 478 T CB -0.426 68.433 68.868 -0.015 0.000 1.098 478 T HN 0.461 nan 8.240 nan 0.000 0.543 479 D N -0.918 119.466 120.400 -0.026 0.000 2.626 479 D HA 0.439 5.078 4.640 -0.000 0.000 0.278 479 D C 0.910 177.190 176.300 -0.033 0.000 1.211 479 D CA -0.984 52.999 54.000 -0.028 0.000 0.903 479 D CB 0.981 41.769 40.800 -0.020 0.000 1.408 479 D HN -0.168 nan 8.370 nan 0.000 0.454 480 V N 0.169 120.063 119.914 -0.032 0.000 2.343 480 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 480 V C 2.274 178.348 176.094 -0.033 0.000 1.051 480 V CA 1.439 63.719 62.300 -0.035 0.000 1.036 480 V CB -0.778 31.027 31.823 -0.029 0.000 0.654 480 V HN 0.560 nan 8.190 nan 0.000 0.451 481 I N 0.722 121.275 120.570 -0.028 0.000 2.163 481 I HA -0.223 3.946 4.170 -0.000 0.000 0.243 481 I C 2.592 178.688 176.117 -0.035 0.000 1.085 481 I CA 1.865 63.147 61.300 -0.029 0.000 1.347 481 I CB -0.946 37.040 38.000 -0.023 0.000 1.044 481 I HN 0.429 nan 8.210 nan 0.000 0.408 482 G N 0.248 109.028 108.800 -0.032 0.000 2.422 482 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 482 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 482 G C 1.695 176.567 174.900 -0.046 0.000 1.146 482 G CA 0.869 45.948 45.100 -0.035 0.000 0.769 482 G HN 0.256 nan 8.290 nan 0.000 0.547 483 V N 1.000 120.886 119.914 -0.046 0.000 2.323 483 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 483 V C 3.130 179.191 176.094 -0.055 0.000 1.041 483 V CA 1.777 64.045 62.300 -0.053 0.000 1.025 483 V CB -0.153 31.634 31.823 -0.061 0.000 0.656 483 V HN 0.407 nan 8.190 nan 0.000 0.451 484 V N -0.665 119.220 119.914 -0.049 0.000 2.871 484 V HA -0.011 4.109 4.120 -0.000 0.000 0.256 484 V C 1.938 178.001 176.094 -0.052 0.000 1.082 484 V CA 1.631 63.904 62.300 -0.046 0.000 1.105 484 V CB -0.483 31.319 31.823 -0.036 0.000 0.713 484 V HN 0.603 nan 8.190 nan 0.000 0.473 485 S N -0.231 115.433 115.700 -0.060 0.000 2.614 485 S HA 0.369 4.838 4.470 -0.000 0.000 0.230 485 S C 0.482 175.019 174.600 -0.106 0.000 0.952 485 S CA -0.403 57.755 58.200 -0.070 0.000 0.949 485 S CB -0.934 62.230 63.200 -0.060 0.000 0.786 485 S HN 0.524 nan 8.310 nan 0.000 0.478 486 L N 3.555 124.706 121.223 -0.121 0.000 2.654 486 L HA 0.008 4.348 4.340 -0.000 0.000 0.271 486 L C 2.099 178.856 176.870 -0.189 0.000 1.169 486 L CA 0.139 54.864 54.840 -0.193 0.000 0.947 486 L CB 0.067 42.035 42.059 -0.152 0.000 1.232 486 L HN 0.548 nan 8.230 nan 0.000 0.486 487 T N -0.408 113.998 114.554 -0.247 0.000 2.814 487 T HA -0.307 4.043 4.350 -0.000 0.000 0.264 487 T C 1.285 175.916 174.700 -0.114 0.000 1.050 487 T CA 2.191 64.188 62.100 -0.172 0.000 1.147 487 T CB -0.454 68.298 68.868 -0.194 0.000 0.833 487 T HN 0.690 nan 8.240 nan 0.000 0.498 488 N N 1.803 120.429 118.700 -0.123 0.000 2.244 488 N HA 0.369 5.109 4.740 -0.000 0.000 0.183 488 N C 1.139 176.623 175.510 -0.044 0.000 1.016 488 N CA 0.976 53.989 53.050 -0.061 0.000 0.866 488 N CB -0.447 38.011 38.487 -0.048 0.000 0.980 488 N HN 0.960 nan 8.380 nan 0.000 0.430 489 G N -1.415 107.351 108.800 -0.056 0.000 2.570 489 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 489 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 489 G C -1.472 173.405 174.900 -0.038 0.000 1.257 489 G CA -0.655 44.421 45.100 -0.039 0.000 0.846 489 G HN 0.126 nan 8.290 nan 0.000 0.627 490 V N 0.484 120.378 119.914 -0.032 0.000 3.049 490 V HA 0.866 4.986 4.120 -0.000 0.000 0.309 490 V C 0.899 176.973 176.094 -0.034 0.000 1.148 490 V CA 0.107 62.388 62.300 -0.032 0.000 0.990 490 V CB 2.361 34.164 31.823 -0.035 0.000 1.039 490 V HN 1.777 nan 8.190 nan 0.000 0.430 491 T N -0.736 113.793 114.554 -0.042 0.000 2.847 491 T HA 0.335 4.685 4.350 -0.000 0.000 0.279 491 T C 0.945 175.607 174.700 -0.063 0.000 0.984 491 T CA 0.121 62.172 62.100 -0.081 0.000 0.988 491 T CB 1.344 70.127 68.868 -0.142 0.000 1.040 491 T HN 0.793 nan 8.240 nan 0.000 0.528 492 E N -0.408 119.730 120.200 -0.103 0.000 2.077 492 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 492 E C 1.745 178.290 176.600 -0.090 0.000 0.989 492 E CA 1.177 57.527 56.400 -0.084 0.000 0.800 492 E CB -0.201 29.452 29.700 -0.079 0.000 0.746 492 E HN 0.815 nan 8.360 nan 0.000 0.452 493 H N -0.659 118.365 119.070 -0.077 0.000 2.353 493 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 493 H C 2.080 177.483 175.328 0.126 0.000 1.090 493 H CA 1.672 57.742 56.048 0.038 0.000 1.327 493 H CB -0.048 29.723 29.762 0.016 0.000 1.383 493 H HN 0.024 nan 8.280 nan 0.000 0.508 494 V N 0.451 120.475 119.914 0.184 0.000 2.343 494 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 494 V C 2.480 178.593 176.094 0.031 0.000 1.051 494 V CA 2.014 64.378 62.300 0.107 0.000 1.036 494 V CB -0.419 31.431 31.823 0.045 0.000 0.654 494 V HN 0.362 nan 8.190 nan 0.000 0.451 495 R N -0.087 120.419 120.500 0.010 0.000 2.096 495 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 495 R C 2.232 178.527 176.300 -0.008 0.000 1.127 495 R CA 1.633 57.726 56.100 -0.012 0.000 0.968 495 R CB -0.137 30.150 30.300 -0.021 0.000 0.861 495 R HN 0.591 nan 8.270 nan 0.000 0.440 496 Q N -0.648 119.150 119.800 -0.003 0.000 2.435 496 Q HA 0.019 4.359 4.340 -0.000 0.000 0.207 496 Q C 0.408 176.430 176.000 0.036 0.000 0.956 496 Q CA 0.548 56.350 55.803 -0.001 0.000 0.917 496 Q CB 0.382 29.096 28.738 -0.041 0.000 0.997 496 Q HN 0.365 nan 8.270 nan 0.000 0.497 497 N N -0.597 118.140 118.700 0.062 0.000 2.291 497 N HA 0.201 4.941 4.740 -0.000 0.000 0.244 497 N C 0.563 176.038 175.510 -0.058 0.000 1.216 497 N CA 0.184 53.269 53.050 0.057 0.000 0.879 497 N CB 0.976 39.593 38.487 0.217 0.000 1.167 497 N HN 0.097 nan 8.380 nan 0.000 0.515 498 A N 1.317 124.109 122.820 -0.046 0.000 1.917 498 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 498 A C 2.271 179.803 177.584 -0.086 0.000 1.182 498 A CA 1.697 53.691 52.037 -0.072 0.000 0.633 498 A CB -0.175 18.796 19.000 -0.047 0.000 0.819 498 A HN 0.116 nan 8.150 nan 0.000 0.448 499 K N -0.090 120.273 120.400 -0.062 0.000 2.057 499 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 499 K C 1.871 178.421 176.600 -0.082 0.000 1.050 499 K CA 1.491 57.743 56.287 -0.058 0.000 0.935 499 K CB -0.621 31.858 32.500 -0.034 0.000 0.715 499 K HN 0.448 nan 8.250 nan 0.000 0.439 500 L N 0.290 121.456 121.223 -0.094 0.000 2.012 500 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 500 L C 2.026 178.758 176.870 -0.231 0.000 1.073 500 L CA 1.472 56.233 54.840 -0.130 0.000 0.748 500 L CB -0.243 41.753 42.059 -0.104 0.000 0.891 500 L HN 0.224 nan 8.230 nan 0.000 0.431 501 L N -0.232 120.800 121.223 -0.318 0.000 2.083 501 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 501 L C 2.820 179.570 176.870 -0.201 0.000 1.083 501 L CA 1.062 55.686 54.840 -0.359 0.000 0.752 501 L CB -0.815 41.014 42.059 -0.383 0.000 0.899 501 L HN 0.382 nan 8.230 nan 0.000 0.433 502 A N 0.008 122.744 122.820 -0.141 0.000 1.930 502 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 502 A C 2.067 179.605 177.584 -0.077 0.000 1.175 502 A CA 1.619 53.602 52.037 -0.090 0.000 0.627 502 A CB -0.430 18.530 19.000 -0.067 0.000 0.815 502 A HN 0.399 nan 8.150 nan 0.000 0.443 503 N N -0.001 118.649 118.700 -0.083 0.000 2.106 503 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 503 N C 1.753 177.223 175.510 -0.066 0.000 1.029 503 N CA 1.357 54.370 53.050 -0.062 0.000 0.848 503 N CB -0.610 37.844 38.487 -0.054 0.000 1.007 503 N HN 0.529 nan 8.380 nan 0.000 0.423 504 L N 0.954 122.117 121.223 -0.100 0.000 2.013 504 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 504 L C 1.972 178.801 176.870 -0.067 0.000 1.073 504 L CA 1.317 56.100 54.840 -0.094 0.000 0.753 504 L CB -0.222 41.737 42.059 -0.166 0.000 0.890 504 L HN 0.110 nan 8.230 nan 0.000 0.432 505 I N -0.718 119.806 120.570 -0.076 0.000 2.315 505 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 505 I C 2.755 178.852 176.117 -0.033 0.000 1.117 505 I CA 1.184 62.454 61.300 -0.050 0.000 1.404 505 I CB -0.362 37.607 38.000 -0.051 0.000 1.071 505 I HN 0.308 nan 8.210 nan 0.000 0.419 506 R N 1.003 121.483 120.500 -0.035 0.000 2.081 506 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 506 R C 1.800 178.089 176.300 -0.019 0.000 1.131 506 R CA 1.879 57.965 56.100 -0.024 0.000 0.960 506 R CB -0.121 30.164 30.300 -0.024 0.000 0.856 506 R HN 0.258 nan 8.270 nan 0.000 0.436 507 D N 0.345 120.733 120.400 -0.021 0.000 2.097 507 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 507 D C 1.736 178.031 176.300 -0.010 0.000 0.989 507 D CA 1.628 55.620 54.000 -0.014 0.000 0.827 507 D CB -0.291 40.501 40.800 -0.013 0.000 0.966 507 D HN 0.384 nan 8.370 nan 0.000 0.456 508 A N 0.429 123.242 122.820 -0.012 0.000 1.933 508 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 508 A C 2.374 179.954 177.584 -0.007 0.000 1.175 508 A CA 0.937 52.970 52.037 -0.007 0.000 0.628 508 A CB -0.695 18.301 19.000 -0.007 0.000 0.814 508 A HN 0.209 nan 8.150 nan 0.000 0.444 509 L N -1.385 119.832 121.223 -0.010 0.000 2.027 509 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 509 L C 2.802 179.668 176.870 -0.007 0.000 1.074 509 L CA 1.639 56.474 54.840 -0.008 0.000 0.745 509 L CB -0.523 41.531 42.059 -0.009 0.000 0.898 509 L HN 0.425 nan 8.230 nan 0.000 0.433 510 R N 0.402 120.898 120.500 -0.007 0.000 2.091 510 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 510 R C 2.089 178.387 176.300 -0.004 0.000 1.136 510 R CA 1.784 57.881 56.100 -0.005 0.000 0.959 510 R CB -0.144 30.153 30.300 -0.005 0.000 0.856 510 R HN 0.417 nan 8.270 nan 0.000 0.437 511 N N 0.567 119.265 118.700 -0.003 0.000 2.223 511 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 511 N C 1.720 177.229 175.510 -0.002 0.000 1.016 511 N CA 1.044 54.093 53.050 -0.001 0.000 0.863 511 N CB -0.136 38.351 38.487 0.000 0.000 0.983 511 N HN 0.227 nan 8.380 nan 0.000 0.429 512 I N 1.534 122.101 120.570 -0.004 0.000 2.110 512 I HA -0.212 3.958 4.170 -0.000 0.000 0.236 512 I C 2.243 178.357 176.117 -0.005 0.000 1.068 512 I CA 1.019 62.316 61.300 -0.005 0.000 1.333 512 I CB -1.122 36.874 38.000 -0.007 0.000 1.054 512 I HN 0.174 nan 8.210 nan 0.000 0.402 513 K N 0.709 121.106 120.400 -0.005 0.000 2.366 513 K HA -0.229 4.091 4.320 -0.000 0.000 0.202 513 K C 1.505 178.103 176.600 -0.003 0.000 1.045 513 K CA 1.523 57.808 56.287 -0.004 0.000 0.934 513 K CB 0.103 32.600 32.500 -0.004 0.000 0.746 513 K HN 0.304 nan 8.250 nan 0.000 0.470 514 N N -0.469 118.230 118.700 -0.003 0.000 2.413 514 N HA -0.076 4.664 4.740 -0.000 0.000 0.193 514 N C 1.518 177.027 175.510 -0.001 0.000 1.043 514 N CA 1.796 54.845 53.050 -0.002 0.000 0.910 514 N CB -0.758 37.728 38.487 -0.001 0.000 1.111 514 N HN 0.282 nan 8.380 nan 0.000 0.452 515 T N -0.595 113.959 114.554 -0.001 0.000 2.522 515 T HA -0.238 4.112 4.350 -0.000 0.000 0.253 515 T C 0.506 175.205 174.700 -0.002 0.000 1.218 515 T CA 1.586 63.685 62.100 -0.001 0.000 1.155 515 T CB -0.724 68.142 68.868 -0.002 0.000 0.855 515 T HN 0.195 nan 8.240 nan 0.000 0.435 516 N N 0.000 118.698 118.700 -0.003 0.000 1.763 516 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 516 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 516 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 516 N HN 0.000 nan 8.380 nan 0.000 0.667