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 3o50_1_B DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE XXXXXXXXXX XTTLCGTLDY LPPEMIEXXX XDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSK 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.056 176.300 -0.407 0.000 0.893 126 R CA 0.000 55.875 56.100 -0.375 0.000 0.921 126 R CB 0.000 29.946 30.300 -0.589 0.000 0.687 127 Q N 1.545 121.090 119.800 -0.425 0.000 2.340 127 Q HA 0.561 4.901 4.340 0.000 0.000 0.259 127 Q C -1.230 174.509 176.000 -0.434 0.000 0.964 127 Q CA -0.587 55.016 55.803 -0.333 0.000 0.900 127 Q CB 0.928 29.526 28.738 -0.234 0.000 1.228 127 Q HN 0.573 nan 8.270 nan 0.000 0.449 128 W N 0.987 122.114 121.300 -0.288 0.000 2.448 128 W HA 0.711 5.371 4.660 0.000 0.000 0.339 128 W C 0.341 176.203 176.519 -1.095 0.000 1.124 128 W CA -0.323 56.720 57.345 -0.503 0.000 1.262 128 W CB 2.035 31.380 29.460 -0.193 0.000 1.251 128 W HN 0.906 nan 8.180 nan 0.000 0.597 129 A N 1.933 124.340 122.820 -0.689 0.000 2.527 129 A HA 0.441 4.761 4.320 0.000 0.000 0.293 129 A C 0.123 177.397 177.584 -0.517 0.000 1.117 129 A CA -0.681 50.861 52.037 -0.825 0.000 0.723 129 A CB 1.316 20.097 19.000 -0.366 0.000 1.313 129 A HN 0.817 nan 8.150 nan 0.000 0.411 130 L N 0.149 121.238 121.223 -0.223 0.000 2.042 130 L HA -0.192 4.148 4.340 0.000 0.000 0.210 130 L C 2.421 179.314 176.870 0.037 0.000 1.076 130 L CA 2.272 57.141 54.840 0.049 0.000 0.749 130 L CB -0.236 41.799 42.059 -0.040 0.000 0.893 130 L HN 1.007 nan 8.230 nan 0.000 0.432 131 E N -1.182 118.979 120.200 -0.065 0.000 2.510 131 E HA -0.200 4.150 4.350 0.000 0.000 0.202 131 E C 0.817 177.334 176.600 -0.138 0.000 1.072 131 E CA 0.756 57.112 56.400 -0.073 0.000 0.883 131 E CB -0.201 29.454 29.700 -0.074 0.000 0.818 131 E HN 0.506 nan 8.360 nan 0.000 0.548 132 D N -0.003 120.234 120.400 -0.272 0.000 2.347 132 D HA 0.066 4.706 4.640 0.000 0.000 0.213 132 D C -0.299 175.546 176.300 -0.758 0.000 0.985 132 D CA 0.535 54.239 54.000 -0.493 0.000 0.879 132 D CB 0.166 40.650 40.800 -0.526 0.000 0.919 132 D HN 0.132 nan 8.370 nan 0.000 0.526 133 F N 0.597 120.492 119.950 -0.091 0.000 2.577 133 F HA 0.355 4.882 4.527 0.000 0.000 0.318 133 F C 0.578 176.337 175.800 -0.068 0.000 1.065 133 F CA -1.105 56.835 58.000 -0.100 0.000 0.929 133 F CB 1.564 40.489 39.000 -0.125 0.000 1.237 133 F HN -0.426 nan 8.300 nan 0.000 0.468 134 E N 2.385 122.671 120.200 0.145 0.000 2.156 134 E HA 0.448 4.798 4.350 0.000 0.000 0.279 134 E C -0.713 175.914 176.600 0.046 0.000 0.965 134 E CA -0.469 55.968 56.400 0.062 0.000 0.789 134 E CB 1.961 31.681 29.700 0.033 0.000 1.098 134 E HN 0.433 nan 8.360 nan 0.000 0.397 135 I N 2.077 122.647 120.570 0.000 0.000 2.499 135 I HA 0.322 4.492 4.170 0.000 0.000 0.296 135 I C 0.801 176.904 176.117 -0.023 0.000 0.992 135 I CA -0.117 61.154 61.300 -0.049 0.000 1.297 135 I CB 1.556 39.457 38.000 -0.165 0.000 1.410 135 I HN 0.592 nan 8.210 nan 0.000 0.507 136 G N 4.751 113.556 108.800 0.008 0.000 3.212 136 G HA2 0.447 4.407 3.960 0.000 0.000 0.188 136 G HA3 0.447 4.407 3.960 0.000 0.000 0.188 136 G C -0.580 174.390 174.900 0.116 0.000 1.254 136 G CA -0.842 44.279 45.100 0.034 0.000 0.957 136 G HN 0.683 nan 8.290 nan 0.000 0.596 137 R N -0.157 120.390 120.500 0.078 0.000 2.734 137 R HA 0.315 4.655 4.340 0.000 0.000 0.266 137 R C -2.652 173.710 176.300 0.103 0.000 1.044 137 R CA -0.757 55.398 56.100 0.091 0.000 1.128 137 R CB -0.225 30.094 30.300 0.032 0.000 1.010 137 R HN 0.089 nan 8.270 nan 0.000 0.461 138 P HA 0.038 nan 4.420 nan 0.000 0.271 138 P C -0.080 177.148 177.300 -0.120 0.000 1.220 138 P CA -0.052 62.940 63.100 -0.180 0.000 0.768 138 P CB 0.656 32.247 31.700 -0.182 0.000 0.848 139 L N 1.804 122.939 121.223 -0.145 0.000 2.375 139 L HA 0.351 4.691 4.340 0.000 0.000 0.215 139 L C 1.163 178.002 176.870 -0.051 0.000 1.108 139 L CA 0.576 55.383 54.840 -0.054 0.000 0.830 139 L CB -0.365 41.687 42.059 -0.011 0.000 0.959 139 L HN 0.612 nan 8.230 nan 0.000 0.457 140 G N -0.330 108.404 108.800 -0.111 0.000 2.350 140 G HA2 0.133 4.093 3.960 0.000 0.000 0.305 140 G HA3 0.133 4.093 3.960 0.000 0.000 0.305 140 G C -1.748 173.090 174.900 -0.104 0.000 1.479 140 G CA -1.075 43.977 45.100 -0.080 0.000 0.949 140 G HN -0.149 nan 8.290 nan 0.000 0.651 141 K N -0.211 120.144 120.400 -0.075 0.000 2.185 141 K HA 0.765 5.085 4.320 0.000 0.000 0.271 141 K C 0.781 177.337 176.600 -0.074 0.000 1.013 141 K CA 0.375 56.617 56.287 -0.075 0.000 0.943 141 K CB 1.531 33.997 32.500 -0.058 0.000 0.998 141 K HN 1.098 nan 8.250 nan 0.000 0.468 142 G N -0.785 107.965 108.800 -0.083 0.000 2.870 142 G HA2 0.496 4.456 3.960 0.000 0.000 0.299 142 G HA3 0.496 4.456 3.960 0.000 0.000 0.299 142 G C -1.232 173.585 174.900 -0.138 0.000 1.324 142 G CA -0.904 44.136 45.100 -0.099 0.000 0.808 142 G HN 0.537 nan 8.290 nan 0.000 0.535 143 K N -0.180 120.136 120.400 -0.139 0.000 2.160 143 K HA 0.494 4.814 4.320 0.000 0.000 0.263 143 K C 0.005 176.639 176.600 0.057 0.000 1.120 143 K CA 0.071 56.247 56.287 -0.185 0.000 1.115 143 K CB -1.865 30.637 32.500 0.003 0.000 0.971 143 K HN 1.431 nan 8.250 nan 0.000 0.400 144 F N -0.337 119.608 119.950 -0.009 0.000 2.160 144 F HA 0.018 4.545 4.527 0.000 0.000 0.416 144 F C 1.083 176.894 175.800 0.018 0.000 1.174 144 F CA 1.125 59.146 58.000 0.035 0.000 1.373 144 F CB -1.608 37.407 39.000 0.024 0.000 2.115 144 F HN 1.473 nan 8.300 nan 0.000 0.747 145 G N 1.682 110.607 108.800 0.208 0.000 2.525 145 G HA2 0.111 4.071 3.960 0.000 0.000 0.685 145 G HA3 0.111 4.071 3.960 0.000 0.000 0.685 145 G C -1.352 173.573 174.900 0.041 0.000 1.290 145 G CA -0.664 44.502 45.100 0.110 0.000 0.915 145 G HN 0.829 nan 8.290 nan 0.000 0.548 146 N N -1.334 117.367 118.700 0.003 0.000 2.328 146 N HA 0.673 5.413 4.740 0.000 0.000 0.299 146 N C -0.608 174.802 175.510 -0.167 0.000 1.179 146 N CA -0.457 52.516 53.050 -0.128 0.000 0.793 146 N CB 2.370 40.714 38.487 -0.238 0.000 1.366 146 N HN 0.584 nan 8.380 nan 0.000 0.493 147 V N 1.657 121.407 119.914 -0.272 0.000 2.581 147 V HA 0.520 4.640 4.120 0.000 0.000 0.303 147 V C -1.143 174.775 176.094 -0.294 0.000 1.041 147 V CA -0.512 61.704 62.300 -0.140 0.000 0.907 147 V CB 0.671 32.459 31.823 -0.058 0.000 0.994 147 V HN 0.533 nan 8.190 nan 0.000 0.442 148 Y N 2.035 122.315 120.300 -0.033 0.000 2.545 148 Y HA 0.504 5.054 4.550 0.000 0.000 0.348 148 Y C -0.101 175.736 175.900 -0.105 0.000 1.002 148 Y CA -1.078 56.991 58.100 -0.052 0.000 1.039 148 Y CB 1.588 40.028 38.460 -0.034 0.000 1.271 148 Y HN 0.420 nan 8.280 nan 0.000 0.467 149 L N 2.671 123.905 121.223 0.019 0.000 2.416 149 L HA 0.661 5.001 4.340 0.000 0.000 0.272 149 L C -0.315 176.504 176.870 -0.084 0.000 1.161 149 L CA 0.196 54.931 54.840 -0.174 0.000 0.845 149 L CB 0.422 42.333 42.059 -0.247 0.000 1.119 149 L HN 0.918 nan 8.230 nan 0.000 0.464 150 A N 6.496 129.246 122.820 -0.116 0.000 2.587 150 A HA 0.728 5.048 4.320 0.000 0.000 0.293 150 A C -1.134 176.442 177.584 -0.013 0.000 1.087 150 A CA -0.756 51.246 52.037 -0.059 0.000 0.692 150 A CB 1.858 20.788 19.000 -0.116 0.000 1.291 150 A HN 0.786 nan 8.150 nan 0.000 0.407 151 R N 0.638 121.179 120.500 0.068 0.000 2.686 151 R HA 0.475 4.815 4.340 0.000 0.000 0.286 151 R C -1.053 175.369 176.300 0.203 0.000 0.969 151 R CA -0.411 55.751 56.100 0.103 0.000 0.898 151 R CB 1.718 32.042 30.300 0.040 0.000 1.183 151 R HN 0.850 nan 8.270 nan 0.000 0.456 152 E N 2.595 122.915 120.200 0.200 0.000 2.105 152 E HA 0.059 4.409 4.350 0.000 0.000 0.285 152 E C 0.130 176.743 176.600 0.022 0.000 1.055 152 E CA -0.074 56.371 56.400 0.075 0.000 0.843 152 E CB 1.009 30.760 29.700 0.085 0.000 1.067 152 E HN 0.472 nan 8.360 nan 0.000 0.398 153 K N 2.575 122.947 120.400 -0.047 0.000 2.032 153 K HA -0.259 4.061 4.320 0.000 0.000 0.209 153 K C 1.842 178.438 176.600 -0.007 0.000 1.048 153 K CA 1.541 57.813 56.287 -0.025 0.000 0.927 153 K CB 0.004 32.473 32.500 -0.052 0.000 0.712 153 K HN 0.366 nan 8.250 nan 0.000 0.441 154 Q N 0.279 120.075 119.800 -0.007 0.000 2.437 154 Q HA -0.073 4.267 4.340 0.000 0.000 0.210 154 Q C 1.075 177.096 176.000 0.034 0.000 0.972 154 Q CA 1.407 57.217 55.803 0.011 0.000 0.903 154 Q CB 0.293 29.040 28.738 0.015 0.000 0.967 154 Q HN 0.338 nan 8.270 nan 0.000 0.486 155 S N -2.870 112.866 115.700 0.059 0.000 2.684 155 S HA 0.248 4.718 4.470 0.000 0.000 0.268 155 S C 0.211 174.876 174.600 0.108 0.000 1.075 155 S CA -0.232 58.020 58.200 0.087 0.000 1.184 155 S CB 0.461 63.730 63.200 0.115 0.000 1.129 155 S HN 0.184 nan 8.310 nan 0.000 0.630 156 K N 0.248 120.704 120.400 0.094 0.000 3.391 156 K HA -0.148 4.172 4.320 0.000 0.000 0.307 156 K C -0.498 176.155 176.600 0.087 0.000 1.304 156 K CA 0.549 56.879 56.287 0.072 0.000 0.904 156 K CB -2.459 30.068 32.500 0.043 0.000 1.293 156 K HN 0.609 nan 8.250 nan 0.000 0.470 157 F N 1.831 121.784 119.950 0.004 0.000 2.467 157 F HA 0.268 4.795 4.527 0.000 0.000 0.362 157 F C 0.866 176.670 175.800 0.007 0.000 1.090 157 F CA -0.640 57.359 58.000 -0.001 0.000 1.202 157 F CB 0.462 39.440 39.000 -0.036 0.000 1.113 157 F HN -0.069 nan 8.300 nan 0.000 0.541 158 I N 7.601 127.886 120.570 -0.475 0.000 2.396 158 I HA 0.328 4.499 4.170 0.000 0.000 0.292 158 I C -0.224 175.791 176.117 -0.171 0.000 0.999 158 I CA -0.289 60.872 61.300 -0.232 0.000 1.310 158 I CB 1.006 38.900 38.000 -0.176 0.000 1.404 158 I HN 0.666 nan 8.210 nan 0.000 0.496 159 L N 4.302 125.539 121.223 0.023 0.000 2.780 159 L HA 0.955 5.295 4.340 0.000 0.000 0.265 159 L C -0.839 176.059 176.870 0.046 0.000 1.003 159 L CA -0.941 54.010 54.840 0.185 0.000 1.056 159 L CB 0.936 43.200 42.059 0.341 0.000 1.605 159 L HN 0.439 nan 8.230 nan 0.000 0.354 160 A N 0.127 123.009 122.820 0.104 0.000 2.435 160 A HA 0.890 5.210 4.320 0.000 0.000 0.304 160 A C -1.817 175.757 177.584 -0.017 0.000 1.064 160 A CA -0.411 51.645 52.037 0.032 0.000 0.727 160 A CB 1.661 20.734 19.000 0.122 0.000 1.284 160 A HN 0.799 nan 8.150 nan 0.000 0.415 161 L N 1.360 122.563 121.223 -0.033 0.000 2.349 161 L HA 0.618 4.958 4.340 0.000 0.000 0.278 161 L C -0.249 176.663 176.870 0.069 0.000 0.996 161 L CA -0.243 54.556 54.840 -0.067 0.000 0.825 161 L CB 1.565 43.514 42.059 -0.182 0.000 1.243 161 L HN 0.742 nan 8.230 nan 0.000 0.412 162 K N 4.099 124.521 120.400 0.037 0.000 2.182 162 K HA 0.746 5.066 4.320 0.000 0.000 0.262 162 K C -1.670 174.898 176.600 -0.054 0.000 0.957 162 K CA -0.663 55.644 56.287 0.033 0.000 0.842 162 K CB 1.585 34.097 32.500 0.021 0.000 1.099 162 K HN 0.451 nan 8.250 nan 0.000 0.438 163 V N 5.733 125.590 119.914 -0.095 0.000 2.357 163 V HA 0.377 4.497 4.120 0.000 0.000 0.284 163 V C -0.650 175.107 176.094 -0.562 0.000 1.018 163 V CA -0.917 61.144 62.300 -0.398 0.000 0.841 163 V CB 0.883 32.511 31.823 -0.325 0.000 0.991 163 V HN 0.654 nan 8.190 nan 0.000 0.437 164 L N 4.498 125.352 121.223 -0.616 0.000 2.322 164 L HA 0.666 5.006 4.340 0.000 0.000 0.269 164 L C -0.639 175.816 176.870 -0.692 0.000 1.012 164 L CA -0.195 54.352 54.840 -0.488 0.000 0.815 164 L CB 1.417 43.355 42.059 -0.201 0.000 1.295 164 L HN 0.413 nan 8.230 nan 0.000 0.438 165 F N 0.339 120.270 119.950 -0.031 0.000 2.426 165 F HA 0.421 4.948 4.527 0.000 0.000 0.348 165 F C 1.276 177.052 175.800 -0.039 0.000 1.124 165 F CA -0.706 57.276 58.000 -0.031 0.000 1.008 165 F CB 1.299 40.307 39.000 0.012 0.000 1.139 165 F HN 0.429 nan 8.300 nan 0.000 0.452 166 K N 2.112 122.565 120.400 0.088 0.000 2.020 166 K HA -0.240 4.080 4.320 0.000 0.000 0.212 166 K C 2.155 178.782 176.600 0.044 0.000 1.050 166 K CA 1.763 58.069 56.287 0.031 0.000 0.929 166 K CB -0.247 32.272 32.500 0.031 0.000 0.714 166 K HN 0.782 nan 8.250 nan 0.000 0.443 167 A N 1.031 123.904 122.820 0.087 0.000 1.978 167 A HA -0.270 4.050 4.320 0.000 0.000 0.220 167 A C 2.071 179.691 177.584 0.060 0.000 1.170 167 A CA 1.686 53.761 52.037 0.062 0.000 0.636 167 A CB -0.464 18.573 19.000 0.061 0.000 0.810 167 A HN 0.367 nan 8.150 nan 0.000 0.448 168 Q N -0.864 119.002 119.800 0.110 0.000 2.187 168 Q HA 0.058 4.398 4.340 0.000 0.000 0.199 168 Q C 1.898 177.901 176.000 0.004 0.000 0.957 168 Q CA 0.840 56.725 55.803 0.136 0.000 0.857 168 Q CB -0.133 28.779 28.738 0.290 0.000 0.929 168 Q HN 0.721 nan 8.270 nan 0.000 0.453 169 L N 0.410 121.577 121.223 -0.094 0.000 2.034 169 L HA -0.144 4.196 4.340 0.000 0.000 0.203 169 L C 2.495 179.260 176.870 -0.174 0.000 1.074 169 L CA 1.376 56.046 54.840 -0.283 0.000 0.748 169 L CB -0.758 41.164 42.059 -0.228 0.000 0.905 169 L HN 0.319 nan 8.230 nan 0.000 0.439 170 E N 1.268 121.419 120.200 -0.082 0.000 2.049 170 E HA -0.372 3.978 4.350 0.000 0.000 0.198 170 E C 2.061 178.638 176.600 -0.037 0.000 1.007 170 E CA 1.914 58.285 56.400 -0.047 0.000 0.809 170 E CB -0.552 29.135 29.700 -0.022 0.000 0.749 170 E HN 0.392 nan 8.360 nan 0.000 0.450 171 K N 1.181 121.570 120.400 -0.019 0.000 2.144 171 K HA -0.186 4.134 4.320 0.000 0.000 0.209 171 K C 1.850 178.452 176.600 0.003 0.000 1.047 171 K CA 1.727 58.015 56.287 0.002 0.000 0.927 171 K CB -0.230 32.287 32.500 0.028 0.000 0.716 171 K HN 0.250 nan 8.250 nan 0.000 0.454 172 A N 0.105 122.913 122.820 -0.020 0.000 2.379 172 A HA 0.274 4.594 4.320 0.000 0.000 0.236 172 A C 0.901 178.467 177.584 -0.029 0.000 1.272 172 A CA 0.421 52.455 52.037 -0.005 0.000 0.886 172 A CB -0.233 18.767 19.000 -0.001 0.000 0.962 172 A HN 0.480 nan 8.150 nan 0.000 0.504 173 G N -0.044 108.732 108.800 -0.039 0.000 2.412 173 G HA2 -0.200 3.760 3.960 0.000 0.000 0.297 173 G HA3 -0.200 3.760 3.960 0.000 0.000 0.297 173 G C 0.677 175.601 174.900 0.039 0.000 0.965 173 G CA 0.909 45.989 45.100 -0.032 0.000 1.134 173 G HN 1.596 nan 8.290 nan 0.000 0.511 174 V N -2.991 116.927 119.914 0.007 0.000 3.380 174 V HA 0.381 4.502 4.120 0.000 0.000 0.307 174 V C 1.241 177.307 176.094 -0.045 0.000 1.434 174 V CA 0.904 63.213 62.300 0.015 0.000 1.075 174 V CB 0.193 31.866 31.823 -0.250 0.000 0.954 174 V HN 0.542 nan 8.190 nan 0.000 0.444 175 E N 0.980 121.196 120.200 0.027 0.000 2.368 175 E HA 0.047 4.397 4.350 0.000 0.000 0.188 175 E C 1.230 177.840 176.600 0.016 0.000 1.061 175 E CA 0.277 56.655 56.400 -0.037 0.000 0.933 175 E CB -0.367 29.299 29.700 -0.056 0.000 1.091 175 E HN 0.898 nan 8.360 nan 0.000 0.458 176 H N -0.069 118.958 119.070 -0.072 0.000 2.506 176 H HA 0.144 4.700 4.556 0.000 0.000 0.289 176 H C 1.555 176.852 175.328 -0.051 0.000 1.009 176 H CA 0.142 56.158 56.048 -0.053 0.000 1.303 176 H CB -0.134 29.602 29.762 -0.043 0.000 1.453 176 H HN 0.100 nan 8.280 nan 0.000 0.526 177 Q N 1.422 120.639 119.800 -0.973 0.000 1.993 177 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 177 Q C 3.132 178.965 176.000 -0.279 0.000 0.984 177 Q CA 1.978 57.420 55.803 -0.602 0.000 0.837 177 Q CB -0.598 27.819 28.738 -0.535 0.000 0.902 177 Q HN 0.377 nan 8.270 nan 0.000 0.423 178 L N 1.179 122.264 121.223 -0.230 0.000 1.980 178 L HA -0.359 3.981 4.340 0.000 0.000 0.232 178 L C 2.760 179.543 176.870 -0.145 0.000 1.092 178 L CA 3.948 58.702 54.840 -0.142 0.000 0.808 178 L CB -2.566 39.414 42.059 -0.131 0.000 0.908 178 L HN 0.488 nan 8.230 nan 0.000 0.442 179 R N -0.750 119.669 120.500 -0.135 0.000 2.096 179 R HA -0.202 4.138 4.340 0.000 0.000 0.240 179 R C 2.547 178.772 176.300 -0.126 0.000 1.139 179 R CA 2.232 58.252 56.100 -0.133 0.000 0.952 179 R CB -1.350 28.905 30.300 -0.075 0.000 0.854 179 R HN 0.854 nan 8.270 nan 0.000 0.436 180 R N 0.371 120.806 120.500 -0.107 0.000 2.080 180 R HA -0.171 4.169 4.340 0.000 0.000 0.236 180 R C 2.395 178.640 176.300 -0.092 0.000 1.137 180 R CA 2.202 58.251 56.100 -0.085 0.000 0.943 180 R CB -0.244 30.006 30.300 -0.084 0.000 0.846 180 R HN 0.736 nan 8.270 nan 0.000 0.431 181 E N -0.365 119.775 120.200 -0.101 0.000 2.107 181 E HA -0.121 4.229 4.350 0.000 0.000 0.191 181 E C 2.034 178.569 176.600 -0.108 0.000 0.982 181 E CA 1.157 57.515 56.400 -0.070 0.000 0.809 181 E CB 0.059 29.755 29.700 -0.006 0.000 0.756 181 E HN 0.163 nan 8.360 nan 0.000 0.459 182 V N 1.905 121.721 119.914 -0.163 0.000 2.407 182 V HA -0.218 3.902 4.120 0.000 0.000 0.248 182 V C 2.301 178.211 176.094 -0.307 0.000 1.055 182 V CA 1.623 63.749 62.300 -0.291 0.000 1.049 182 V CB -0.355 31.204 31.823 -0.441 0.000 0.662 182 V HN 0.205 nan 8.190 nan 0.000 0.455 183 E N -0.202 119.867 120.200 -0.219 0.000 2.106 183 E HA -0.149 4.201 4.350 0.000 0.000 0.192 183 E C 2.238 178.802 176.600 -0.060 0.000 0.984 183 E CA 1.108 57.436 56.400 -0.121 0.000 0.806 183 E CB -0.112 29.571 29.700 -0.029 0.000 0.750 183 E HN 0.428 nan 8.360 nan 0.000 0.458 184 I N 0.697 121.232 120.570 -0.059 0.000 2.133 184 I HA -0.235 3.935 4.170 0.000 0.000 0.238 184 I C 2.453 178.534 176.117 -0.061 0.000 1.074 184 I CA 1.067 62.355 61.300 -0.020 0.000 1.342 184 I CB -1.291 36.680 38.000 -0.049 0.000 1.053 184 I HN 0.105 nan 8.210 nan 0.000 0.404 185 Q N 1.233 120.943 119.800 -0.149 0.000 2.248 185 Q HA -0.172 4.168 4.340 0.000 0.000 0.208 185 Q C 2.305 178.169 176.000 -0.228 0.000 0.984 185 Q CA 1.940 57.605 55.803 -0.230 0.000 0.875 185 Q CB -0.380 28.061 28.738 -0.496 0.000 0.910 185 Q HN 0.647 nan 8.270 nan 0.000 0.433 186 S N -1.409 114.131 115.700 -0.267 0.000 2.481 186 S HA -0.106 4.364 4.470 0.000 0.000 0.231 186 S C 1.001 175.388 174.600 -0.355 0.000 0.996 186 S CA 0.834 58.848 58.200 -0.310 0.000 0.942 186 S CB -0.208 62.775 63.200 -0.361 0.000 0.768 186 S HN 0.441 nan 8.310 nan 0.000 0.520 187 H N 0.463 119.547 119.070 0.023 0.000 2.592 187 H HA 0.452 5.008 4.556 0.000 0.000 0.279 187 H C -0.276 175.117 175.328 0.109 0.000 1.089 187 H CA -0.330 55.752 56.048 0.057 0.000 1.150 187 H CB 0.160 29.946 29.762 0.041 0.000 1.575 187 H HN 0.370 nan 8.280 nan 0.000 0.547 188 L N 1.772 123.099 121.223 0.174 0.000 2.257 188 L HA 0.350 4.690 4.340 0.000 0.000 0.290 188 L C 0.095 177.069 176.870 0.172 0.000 1.044 188 L CA -0.527 54.486 54.840 0.289 0.000 0.810 188 L CB 1.002 43.204 42.059 0.239 0.000 1.193 188 L HN -0.213 nan 8.230 nan 0.000 0.425 189 R N 2.193 122.805 120.500 0.188 0.000 2.358 189 R HA 0.482 4.822 4.340 0.000 0.000 0.309 189 R C -1.358 174.720 176.300 -0.371 0.000 1.026 189 R CA -0.681 55.395 56.100 -0.041 0.000 0.909 189 R CB 0.566 30.897 30.300 0.050 0.000 1.153 189 R HN 0.528 nan 8.270 nan 0.000 0.515 190 H N 2.142 120.972 119.070 -0.401 0.000 3.086 190 H HA 0.272 4.828 4.556 0.000 0.000 0.353 190 H C -2.035 173.174 175.328 -0.197 0.000 1.134 190 H CA -1.432 54.356 56.048 -0.434 0.000 1.248 190 H CB 2.272 31.653 29.762 -0.634 0.000 1.878 190 H HN 0.298 nan 8.280 nan 0.000 0.527 191 P HA -0.037 nan 4.420 nan 0.000 0.239 191 P C -0.277 177.039 177.300 0.026 0.000 1.184 191 P CA 0.776 63.793 63.100 -0.138 0.000 0.760 191 P CB 0.356 31.940 31.700 -0.194 0.000 0.884 192 N N -0.345 118.495 118.700 0.233 0.000 2.238 192 N HA 0.231 4.971 4.740 0.000 0.000 0.235 192 N C 0.033 175.609 175.510 0.110 0.000 1.209 192 N CA -0.068 53.090 53.050 0.179 0.000 0.879 192 N CB 1.278 39.897 38.487 0.221 0.000 1.136 192 N HN 0.250 nan 8.380 nan 0.000 0.517 193 I N 1.620 122.250 120.570 0.101 0.000 2.439 193 I HA 0.179 4.349 4.170 0.000 0.000 0.283 193 I C -0.347 175.794 176.117 0.040 0.000 1.023 193 I CA -0.937 60.410 61.300 0.078 0.000 1.100 193 I CB 2.181 40.236 38.000 0.091 0.000 1.238 193 I HN -0.180 nan 8.210 nan 0.000 0.445 194 L N 6.607 127.869 121.223 0.064 0.000 2.640 194 L HA -0.037 4.303 4.340 0.000 0.000 0.280 194 L C 0.585 177.415 176.870 -0.067 0.000 1.229 194 L CA 0.643 55.508 54.840 0.041 0.000 0.919 194 L CB -0.037 42.113 42.059 0.151 0.000 1.168 194 L HN 0.540 nan 8.230 nan 0.000 0.496 195 R N 4.564 124.975 120.500 -0.148 0.000 2.438 195 R HA 0.404 4.744 4.340 0.000 0.000 0.287 195 R C -1.018 175.027 176.300 -0.426 0.000 1.077 195 R CA 0.041 55.940 56.100 -0.335 0.000 1.034 195 R CB 0.377 30.368 30.300 -0.516 0.000 0.993 195 R HN 0.740 nan 8.270 nan 0.000 0.459 196 L N 6.352 127.342 121.223 -0.388 0.000 2.387 196 L HA 0.273 4.613 4.340 0.000 0.000 0.259 196 L C -0.233 176.550 176.870 -0.145 0.000 1.050 196 L CA -0.452 54.225 54.840 -0.272 0.000 0.922 196 L CB 0.504 42.367 42.059 -0.326 0.000 1.280 196 L HN 0.891 nan 8.230 nan 0.000 0.449 197 Y N 3.031 123.367 120.300 0.061 0.000 2.207 197 Y HA -0.028 4.522 4.550 0.000 0.000 0.287 197 Y C 1.616 177.631 175.900 0.191 0.000 1.156 197 Y CA 1.081 59.245 58.100 0.108 0.000 1.182 197 Y CB 0.028 38.550 38.460 0.102 0.000 0.979 197 Y HN 0.582 nan 8.280 nan 0.000 0.521 198 G N -2.284 106.752 108.800 0.393 0.000 2.490 198 G HA2 0.472 4.432 3.960 0.000 0.000 0.308 198 G HA3 0.472 4.432 3.960 0.000 0.000 0.308 198 G C -2.087 173.109 174.900 0.494 0.000 1.286 198 G CA -0.332 45.022 45.100 0.423 0.000 0.825 198 G HN 0.107 nan 8.290 nan 0.000 0.479 199 Y N -2.001 118.514 120.300 0.358 0.000 2.702 199 Y HA 0.798 5.348 4.550 0.000 0.000 0.336 199 Y C -0.925 175.262 175.900 0.478 0.000 1.203 199 Y CA -1.751 56.516 58.100 0.279 0.000 1.072 199 Y CB 0.795 39.341 38.460 0.143 0.000 1.327 199 Y HN 1.534 nan 8.280 nan 0.000 0.456 200 F N -1.133 119.055 119.950 0.397 0.000 3.306 200 F HA 0.888 5.416 4.527 0.000 0.000 0.326 200 F C -1.397 174.703 175.800 0.500 0.000 1.169 200 F CA -0.785 57.412 58.000 0.328 0.000 0.883 200 F CB 1.393 40.501 39.000 0.179 0.000 1.505 200 F HN 1.047 nan 8.300 nan 0.000 0.504 201 H N -1.568 117.901 119.070 0.665 0.000 2.969 201 H HA 0.642 5.198 4.556 0.000 0.000 0.304 201 H C -2.214 173.400 175.328 0.477 0.000 1.400 201 H CA -0.498 55.862 56.048 0.520 0.000 1.182 201 H CB 1.434 31.366 29.762 0.284 0.000 1.865 201 H HN 0.868 nan 8.280 nan 0.000 0.512 202 D N 0.323 121.019 120.400 0.493 0.000 2.989 202 D HA 0.500 5.140 4.640 0.000 0.000 0.284 202 D C 1.462 177.965 176.300 0.337 0.000 1.212 202 D CA -0.308 53.887 54.000 0.324 0.000 1.055 202 D CB 0.112 41.103 40.800 0.318 0.000 1.351 202 D HN 0.758 nan 8.370 nan 0.000 0.611 203 A N -0.736 122.226 122.820 0.236 0.000 1.896 203 A HA -0.142 4.178 4.320 0.000 0.000 0.220 203 A C 1.994 179.685 177.584 0.178 0.000 1.206 203 A CA 3.363 55.513 52.037 0.189 0.000 0.647 203 A CB -1.186 17.902 19.000 0.146 0.000 0.828 203 A HN 0.614 nan 8.150 nan 0.000 0.455 204 T N -2.370 112.296 114.554 0.186 0.000 3.043 204 T HA 0.297 4.647 4.350 0.000 0.000 0.272 204 T C 0.439 175.220 174.700 0.136 0.000 0.990 204 T CA -0.254 61.945 62.100 0.165 0.000 0.897 204 T CB -0.056 68.922 68.868 0.184 0.000 1.111 204 T HN 0.535 nan 8.240 nan 0.000 0.529 205 R N -0.080 120.466 120.500 0.076 0.000 2.867 205 R HA 0.794 5.134 4.340 0.000 0.000 0.268 205 R C -1.607 174.560 176.300 -0.222 0.000 1.014 205 R CA -0.921 55.056 56.100 -0.204 0.000 0.946 205 R CB 2.229 32.211 30.300 -0.530 0.000 1.208 205 R HN -0.006 nan 8.270 nan 0.000 0.477 206 V N 1.626 121.284 119.914 -0.427 0.000 2.604 206 V HA 0.465 4.585 4.120 0.000 0.000 0.305 206 V C -1.349 174.425 176.094 -0.532 0.000 1.043 206 V CA -0.766 61.396 62.300 -0.229 0.000 0.888 206 V CB 1.540 33.296 31.823 -0.112 0.000 0.995 206 V HN 0.576 nan 8.190 nan 0.000 0.429 207 Y N 4.166 124.276 120.300 -0.316 0.000 2.376 207 Y HA 0.660 5.210 4.550 0.000 0.000 0.340 207 Y C -0.491 175.183 175.900 -0.377 0.000 0.965 207 Y CA -1.137 56.648 58.100 -0.524 0.000 1.078 207 Y CB 1.733 39.493 38.460 -1.166 0.000 1.193 207 Y HN 0.257 nan 8.280 nan 0.000 0.452 208 L N 4.984 126.166 121.223 -0.069 0.000 2.313 208 L HA 0.478 4.818 4.340 0.000 0.000 0.283 208 L C -0.513 176.361 176.870 0.006 0.000 1.013 208 L CA -0.999 53.863 54.840 0.036 0.000 0.816 208 L CB 1.304 43.419 42.059 0.092 0.000 1.236 208 L HN 0.632 nan 8.230 nan 0.000 0.419 209 I N 5.058 125.664 120.570 0.060 0.000 2.291 209 I HA 0.352 4.522 4.170 0.000 0.000 0.290 209 I C 0.103 176.328 176.117 0.180 0.000 1.050 209 I CA 0.095 61.409 61.300 0.022 0.000 1.245 209 I CB 0.500 38.512 38.000 0.021 0.000 1.405 209 I HN 0.338 nan 8.210 nan 0.000 0.478 210 L N 4.418 125.746 121.223 0.175 0.000 2.271 210 L HA 0.561 4.901 4.340 0.000 0.000 0.265 210 L C 0.303 177.379 176.870 0.343 0.000 1.013 210 L CA -1.007 53.947 54.840 0.190 0.000 0.820 210 L CB 1.256 43.410 42.059 0.159 0.000 1.352 210 L HN 0.495 nan 8.230 nan 0.000 0.443 211 E N 0.571 120.900 120.200 0.214 0.000 2.354 211 E HA 0.050 4.401 4.350 0.000 0.000 0.269 211 E C -1.570 175.221 176.600 0.318 0.000 1.036 211 E CA -0.361 56.251 56.400 0.353 0.000 0.876 211 E CB 0.857 30.630 29.700 0.123 0.000 1.009 211 E HN 0.501 nan 8.360 nan 0.000 0.416 212 Y N 3.081 123.495 120.300 0.191 0.000 2.350 212 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 212 Y C -0.865 175.076 175.900 0.068 0.000 1.006 212 Y CA -0.922 57.238 58.100 0.100 0.000 1.166 212 Y CB 0.911 39.406 38.460 0.058 0.000 1.168 212 Y HN 0.560 nan 8.280 nan 0.000 0.502 213 A N 8.451 131.139 122.820 -0.220 0.000 2.253 213 A HA 0.424 4.744 4.320 0.000 0.000 0.316 213 A C -2.291 174.880 177.584 -0.688 0.000 1.327 213 A CA -1.797 50.024 52.037 -0.361 0.000 0.917 213 A CB 0.595 19.527 19.000 -0.112 0.000 1.162 213 A HN 0.772 nan 8.150 nan 0.000 0.535 214 P HA -0.041 nan 4.420 nan 0.000 0.221 214 P C 0.485 177.674 177.300 -0.185 0.000 1.150 214 P CA 0.712 63.432 63.100 -0.633 0.000 0.800 214 P CB 0.191 31.620 31.700 -0.451 0.000 0.787 215 L N -1.331 119.803 121.223 -0.149 0.000 2.728 215 L HA 0.413 4.753 4.340 0.000 0.000 0.235 215 L C 1.244 178.095 176.870 -0.032 0.000 1.197 215 L CA 0.148 54.949 54.840 -0.065 0.000 0.992 215 L CB -0.996 41.026 42.059 -0.062 0.000 1.263 215 L HN 0.025 nan 8.230 nan 0.000 0.484 216 G N -0.271 108.519 108.800 -0.016 0.000 2.741 216 G HA2 -0.213 3.747 3.960 0.000 0.000 0.222 216 G HA3 -0.213 3.747 3.960 0.000 0.000 0.222 216 G C 0.006 174.910 174.900 0.008 0.000 1.364 216 G CA -0.304 44.803 45.100 0.011 0.000 0.866 216 G HN 0.399 nan 8.290 nan 0.000 0.555 217 T N -2.520 112.054 114.554 0.035 0.000 2.902 217 T HA 0.603 4.953 4.350 0.000 0.000 0.283 217 T C 1.555 176.298 174.700 0.071 0.000 1.009 217 T CA 0.256 62.386 62.100 0.051 0.000 1.051 217 T CB 1.772 70.702 68.868 0.102 0.000 0.999 217 T HN 1.396 nan 8.240 nan 0.000 0.474 218 V N 1.876 121.823 119.914 0.055 0.000 2.453 218 V HA -0.185 3.935 4.120 0.000 0.000 0.252 218 V C 2.066 178.303 176.094 0.239 0.000 1.068 218 V CA 2.001 64.365 62.300 0.106 0.000 1.070 218 V CB -1.387 30.466 31.823 0.052 0.000 0.664 218 V HN 0.936 nan 8.190 nan 0.000 0.461 219 Y N 1.095 121.451 120.300 0.094 0.000 2.145 219 Y HA -0.221 4.329 4.550 0.000 0.000 0.286 219 Y C 2.783 178.730 175.900 0.078 0.000 1.145 219 Y CA 2.093 60.246 58.100 0.087 0.000 1.148 219 Y CB -0.385 38.102 38.460 0.045 0.000 0.981 219 Y HN 0.047 nan 8.280 nan 0.000 0.507 220 R N 0.686 121.126 120.500 -0.100 0.000 2.075 220 R HA -0.193 4.147 4.340 0.000 0.000 0.232 220 R C 2.306 178.554 176.300 -0.087 0.000 1.126 220 R CA 1.820 57.818 56.100 -0.170 0.000 0.963 220 R CB -0.410 29.864 30.300 -0.043 0.000 0.858 220 R HN 0.623 nan 8.270 nan 0.000 0.435 221 E N 0.288 120.507 120.200 0.032 0.000 2.047 221 E HA -0.207 4.144 4.350 0.000 0.000 0.191 221 E C 2.069 178.795 176.600 0.209 0.000 0.987 221 E CA 0.994 57.473 56.400 0.132 0.000 0.799 221 E CB -0.133 29.680 29.700 0.190 0.000 0.752 221 E HN 0.207 nan 8.360 nan 0.000 0.449 222 L N 1.679 123.016 121.223 0.190 0.000 2.042 222 L HA -0.234 4.106 4.340 0.000 0.000 0.210 222 L C 2.414 179.207 176.870 -0.128 0.000 1.076 222 L CA 2.380 57.166 54.840 -0.089 0.000 0.749 222 L CB -0.622 41.381 42.059 -0.093 0.000 0.893 222 L HN 0.312 nan 8.230 nan 0.000 0.432 223 Q N -1.320 118.385 119.800 -0.158 0.000 2.482 223 Q HA -0.153 4.187 4.340 0.000 0.000 0.209 223 Q C 1.928 177.870 176.000 -0.097 0.000 0.961 223 Q CA 1.133 56.838 55.803 -0.163 0.000 0.945 223 Q CB -0.273 28.295 28.738 -0.283 0.000 1.012 223 Q HN 0.550 nan 8.270 nan 0.000 0.515 224 K N 0.756 121.125 120.400 -0.050 0.000 2.244 224 K HA 0.122 4.442 4.320 0.000 0.000 0.200 224 K C 1.667 178.272 176.600 0.008 0.000 1.052 224 K CA 0.167 56.443 56.287 -0.018 0.000 0.980 224 K CB 0.294 32.793 32.500 -0.001 0.000 0.838 224 K HN 0.270 nan 8.250 nan 0.000 0.481 225 L N -0.013 121.241 121.223 0.051 0.000 2.375 225 L HA 0.023 4.363 4.340 0.000 0.000 0.215 225 L C 1.484 178.353 176.870 -0.003 0.000 1.108 225 L CA 0.749 55.632 54.840 0.072 0.000 0.830 225 L CB 0.290 42.491 42.059 0.237 0.000 0.959 225 L HN 0.371 nan 8.230 nan 0.000 0.457 226 S N -0.330 115.335 115.700 -0.058 0.000 1.550 226 S HA -0.227 4.243 4.470 0.000 0.000 0.244 226 S C 0.226 174.728 174.600 -0.163 0.000 0.802 226 S CA 1.682 59.826 58.200 -0.093 0.000 1.269 226 S CB -0.704 62.455 63.200 -0.069 0.000 1.512 226 S HN 0.624 nan 8.310 nan 0.000 0.512 227 K N -0.541 119.737 120.400 -0.202 0.000 2.685 227 K HA 0.574 4.894 4.320 0.000 0.000 0.290 227 K C -1.484 175.040 176.600 -0.126 0.000 1.018 227 K CA -0.948 55.162 56.287 -0.296 0.000 0.860 227 K CB 0.183 32.602 32.500 -0.135 0.000 1.498 227 K HN 0.128 nan 8.250 nan 0.000 0.390 228 F N 1.202 121.189 119.950 0.062 0.000 2.483 228 F HA 0.320 4.847 4.527 0.000 0.000 0.329 228 F C 0.355 176.179 175.800 0.040 0.000 1.064 228 F CA -0.863 57.148 58.000 0.019 0.000 0.986 228 F CB 0.983 39.979 39.000 -0.008 0.000 1.218 228 F HN 0.716 nan 8.300 nan 0.000 0.484 229 D N -0.550 119.973 120.400 0.204 0.000 2.433 229 D HA 0.127 4.767 4.640 0.000 0.000 0.255 229 D C 0.633 177.024 176.300 0.151 0.000 1.226 229 D CA -0.346 53.731 54.000 0.129 0.000 1.015 229 D CB 0.446 41.270 40.800 0.041 0.000 1.091 229 D HN 0.600 nan 8.370 nan 0.000 0.527 230 E N -0.954 119.335 120.200 0.147 0.000 2.153 230 E HA -0.243 4.107 4.350 0.000 0.000 0.194 230 E C 1.717 178.222 176.600 -0.158 0.000 0.988 230 E CA 0.792 57.272 56.400 0.133 0.000 0.811 230 E CB -0.066 29.730 29.700 0.160 0.000 0.746 230 E HN 0.585 nan 8.360 nan 0.000 0.466 231 Q N 1.130 120.835 119.800 -0.159 0.000 2.016 231 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 231 Q C 2.351 178.189 176.000 -0.270 0.000 0.978 231 Q CA 1.033 56.699 55.803 -0.228 0.000 0.833 231 Q CB 0.025 28.655 28.738 -0.180 0.000 0.895 231 Q HN 0.066 nan 8.270 nan 0.000 0.427 232 R N -0.515 119.804 120.500 -0.301 0.000 2.120 232 R HA -0.110 4.230 4.340 0.000 0.000 0.234 232 R C 1.918 177.871 176.300 -0.579 0.000 1.123 232 R CA 1.725 57.486 56.100 -0.564 0.000 0.975 232 R CB -0.077 29.807 30.300 -0.694 0.000 0.866 232 R HN 0.291 nan 8.270 nan 0.000 0.446 233 T N 0.413 114.862 114.554 -0.174 0.000 2.737 233 T HA -0.063 4.287 4.350 0.000 0.000 0.265 233 T C 1.823 176.609 174.700 0.143 0.000 1.038 233 T CA 1.293 63.486 62.100 0.154 0.000 1.144 233 T CB -0.255 68.904 68.868 0.485 0.000 0.866 233 T HN 0.415 nan 8.240 nan 0.000 0.434 234 A N 1.291 124.063 122.820 -0.081 0.000 1.908 234 A HA -0.143 4.177 4.320 0.000 0.000 0.218 234 A C 2.552 180.105 177.584 -0.051 0.000 1.181 234 A CA 2.141 54.093 52.037 -0.142 0.000 0.627 234 A CB -1.340 17.390 19.000 -0.449 0.000 0.818 234 A HN 0.455 nan 8.150 nan 0.000 0.445 235 T N -1.099 113.378 114.554 -0.127 0.000 2.684 235 T HA -0.152 4.199 4.350 0.000 0.000 0.267 235 T C 1.802 176.546 174.700 0.074 0.000 1.036 235 T CA 1.772 63.819 62.100 -0.089 0.000 1.148 235 T CB -0.424 68.315 68.868 -0.215 0.000 0.863 235 T HN 0.506 nan 8.240 nan 0.000 0.436 236 Y N 1.104 121.381 120.300 -0.039 0.000 2.145 236 Y HA -0.026 4.524 4.550 0.000 0.000 0.286 236 Y C 2.453 178.430 175.900 0.129 0.000 1.145 236 Y CA -0.314 57.788 58.100 0.004 0.000 1.148 236 Y CB -0.912 37.484 38.460 -0.105 0.000 0.981 236 Y HN 0.164 nan 8.280 nan 0.000 0.507 237 I N -0.417 120.375 120.570 0.369 0.000 2.208 237 I HA -0.293 3.877 4.170 0.000 0.000 0.245 237 I C 2.166 178.389 176.117 0.175 0.000 1.097 237 I CA 1.628 63.097 61.300 0.282 0.000 1.363 237 I CB -1.737 36.428 38.000 0.275 0.000 1.051 237 I HN 0.199 nan 8.210 nan 0.000 0.413 238 T N 1.203 115.841 114.554 0.141 0.000 2.622 238 T HA -0.208 4.142 4.350 0.000 0.000 0.266 238 T C 1.748 176.511 174.700 0.105 0.000 1.047 238 T CA 1.735 63.895 62.100 0.100 0.000 1.159 238 T CB -0.346 68.562 68.868 0.066 0.000 0.863 238 T HN 0.464 nan 8.240 nan 0.000 0.422 239 E N 1.037 121.310 120.200 0.121 0.000 2.097 239 E HA -0.138 4.212 4.350 0.000 0.000 0.196 239 E C 2.338 178.988 176.600 0.083 0.000 1.000 239 E CA 0.970 57.441 56.400 0.117 0.000 0.804 239 E CB -0.483 29.289 29.700 0.121 0.000 0.740 239 E HN 0.416 nan 8.360 nan 0.000 0.454 240 L N 0.650 121.925 121.223 0.087 0.000 1.994 240 L HA -0.182 4.158 4.340 0.000 0.000 0.208 240 L C 2.664 179.543 176.870 0.015 0.000 1.071 240 L CA 1.175 56.042 54.840 0.045 0.000 0.745 240 L CB -0.456 41.656 42.059 0.088 0.000 0.892 240 L HN 0.153 nan 8.230 nan 0.000 0.431 241 A N -0.378 122.469 122.820 0.045 0.000 1.972 241 A HA -0.199 4.121 4.320 0.000 0.000 0.219 241 A C 2.028 179.624 177.584 0.021 0.000 1.169 241 A CA 1.669 53.726 52.037 0.033 0.000 0.635 241 A CB -0.518 18.515 19.000 0.055 0.000 0.810 241 A HN 0.440 nan 8.150 nan 0.000 0.446 242 N N 0.294 119.014 118.700 0.032 0.000 2.142 242 N HA -0.073 4.667 4.740 0.000 0.000 0.186 242 N C 1.886 177.305 175.510 -0.151 0.000 1.023 242 N CA 1.465 54.539 53.050 0.040 0.000 0.852 242 N CB -0.401 38.173 38.487 0.145 0.000 0.998 242 N HN 0.453 nan 8.380 nan 0.000 0.424 243 A N 0.824 123.480 122.820 -0.272 0.000 1.968 243 A HA 0.032 4.352 4.320 0.000 0.000 0.217 243 A C 2.342 179.834 177.584 -0.153 0.000 1.169 243 A CA 0.653 52.377 52.037 -0.521 0.000 0.638 243 A CB -0.462 18.376 19.000 -0.270 0.000 0.812 243 A HN 0.188 nan 8.150 nan 0.000 0.446 244 L N -0.358 120.827 121.223 -0.064 0.000 2.156 244 L HA -0.110 4.230 4.340 0.000 0.000 0.208 244 L C 2.774 179.687 176.870 0.072 0.000 1.095 244 L CA 1.157 56.005 54.840 0.012 0.000 0.770 244 L CB -0.358 41.696 42.059 -0.009 0.000 0.914 244 L HN 0.323 nan 8.230 nan 0.000 0.439 245 S N -0.537 115.195 115.700 0.054 0.000 2.353 245 S HA -0.271 4.199 4.470 0.000 0.000 0.222 245 S C 1.896 176.590 174.600 0.156 0.000 1.035 245 S CA 1.470 59.723 58.200 0.088 0.000 1.025 245 S CB -0.608 62.640 63.200 0.080 0.000 0.902 245 S HN 0.434 nan 8.310 nan 0.000 0.440 246 Y N 1.611 121.922 120.300 0.019 0.000 2.193 246 Y HA -0.273 4.277 4.550 0.000 0.000 0.285 246 Y C 2.369 178.312 175.900 0.071 0.000 1.166 246 Y CA 0.984 59.114 58.100 0.049 0.000 1.181 246 Y CB -0.752 37.706 38.460 -0.004 0.000 0.976 246 Y HN 0.284 nan 8.280 nan 0.000 0.520 247 C N -0.646 118.683 119.300 0.049 0.000 2.467 247 C HA -0.075 4.385 4.460 0.000 0.000 0.279 247 C C 2.546 177.545 174.990 0.015 0.000 1.347 247 C CA 1.237 60.263 59.018 0.014 0.000 1.748 247 C CB -1.585 26.278 27.740 0.205 0.000 1.977 247 C HN 0.782 nan 8.230 nan 0.000 0.501 248 H N 2.253 121.310 119.070 -0.021 0.000 2.357 248 H HA -0.110 4.446 4.556 0.000 0.000 0.301 248 H C 2.136 177.437 175.328 -0.045 0.000 1.082 248 H CA 2.066 58.107 56.048 -0.011 0.000 1.342 248 H CB -0.153 29.619 29.762 0.016 0.000 1.389 248 H HN 0.457 nan 8.280 nan 0.000 0.511 249 S N -0.471 115.200 115.700 -0.048 0.000 2.641 249 S HA -0.038 4.432 4.470 0.000 0.000 0.239 249 S C 0.941 175.432 174.600 -0.183 0.000 0.972 249 S CA 0.799 58.925 58.200 -0.124 0.000 0.954 249 S CB -0.138 63.038 63.200 -0.040 0.000 0.767 249 S HN 0.539 nan 8.310 nan 0.000 0.539 250 K N -0.167 120.112 120.400 -0.201 0.000 2.589 250 K HA 0.362 4.682 4.320 0.000 0.000 0.198 250 K C 0.577 177.097 176.600 -0.134 0.000 1.114 250 K CA 0.192 56.376 56.287 -0.172 0.000 1.070 250 K CB 0.818 33.193 32.500 -0.209 0.000 0.860 250 K HN 0.169 nan 8.250 nan 0.000 0.536 251 R N 0.189 120.595 120.500 -0.157 0.000 3.627 251 R HA -0.148 4.192 4.340 0.000 0.000 0.281 251 R C -0.239 176.024 176.300 -0.062 0.000 1.140 251 R CA 1.435 57.467 56.100 -0.114 0.000 0.761 251 R CB -3.340 26.902 30.300 -0.097 0.000 1.181 251 R HN 0.041 nan 8.270 nan 0.000 0.472 252 V N -0.573 119.313 119.914 -0.046 0.000 2.370 252 V HA 0.875 4.995 4.120 0.000 0.000 0.279 252 V C 1.147 177.260 176.094 0.033 0.000 1.029 252 V CA -0.104 62.180 62.300 -0.027 0.000 0.870 252 V CB 1.203 33.008 31.823 -0.030 0.000 0.984 252 V HN 0.944 nan 8.190 nan 0.000 0.451 253 I N 3.514 124.093 120.570 0.014 0.000 3.237 253 I HA 0.777 4.947 4.170 0.000 0.000 0.308 253 I C -0.099 176.029 176.117 0.020 0.000 1.093 253 I CA -0.982 60.379 61.300 0.102 0.000 1.001 253 I CB 1.725 39.773 38.000 0.080 0.000 1.245 253 I HN 0.776 nan 8.210 nan 0.000 0.485 254 H N 0.237 119.336 119.070 0.049 0.000 2.797 254 H HA 0.616 5.173 4.556 0.000 0.000 0.362 254 H C -0.434 174.919 175.328 0.042 0.000 1.183 254 H CA -0.363 55.714 56.048 0.049 0.000 1.197 254 H CB 1.957 31.752 29.762 0.056 0.000 1.835 254 H HN 0.704 nan 8.280 nan 0.000 0.567 255 R N 0.874 121.462 120.500 0.147 0.000 2.652 255 R HA 0.186 4.526 4.340 0.000 0.000 0.372 255 R C -1.058 175.302 176.300 0.101 0.000 1.104 255 R CA -0.377 55.779 56.100 0.092 0.000 1.072 255 R CB 0.113 30.442 30.300 0.049 0.000 1.367 255 R HN 0.724 nan 8.270 nan 0.000 0.577 256 D N 0.294 120.774 120.400 0.132 0.000 3.814 256 D HA -0.080 4.560 4.640 0.000 0.000 0.216 256 D C -1.345 174.996 176.300 0.068 0.000 1.030 256 D CA -0.562 53.512 54.000 0.122 0.000 1.229 256 D CB -0.170 40.697 40.800 0.112 0.000 4.536 256 D HN 0.162 nan 8.370 nan 0.000 0.566 257 I N 1.072 121.648 120.570 0.010 0.000 2.448 257 I HA 0.283 4.453 4.170 0.000 0.000 0.281 257 I C -0.011 175.953 176.117 -0.255 0.000 1.027 257 I CA -0.627 60.627 61.300 -0.076 0.000 1.111 257 I CB 1.522 39.484 38.000 -0.063 0.000 1.236 257 I HN 0.114 nan 8.210 nan 0.000 0.452 258 K N 6.567 126.762 120.400 -0.343 0.000 2.123 258 K HA 0.416 4.737 4.320 0.000 0.000 0.259 258 K C -1.997 174.412 176.600 -0.317 0.000 0.960 258 K CA -1.657 54.256 56.287 -0.624 0.000 0.872 258 K CB 1.452 33.615 32.500 -0.562 0.000 1.079 258 K HN 0.118 nan 8.250 nan 0.000 0.440 259 P HA -0.221 nan 4.420 nan 0.000 0.221 259 P C 0.548 177.880 177.300 0.054 0.000 1.145 259 P CA 1.181 64.314 63.100 0.054 0.000 0.795 259 P CB 0.235 32.081 31.700 0.242 0.000 0.775 260 E N -1.032 119.106 120.200 -0.104 0.000 2.208 260 E HA -0.065 4.285 4.350 0.000 0.000 0.193 260 E C 0.690 177.255 176.600 -0.060 0.000 0.988 260 E CA 0.859 57.212 56.400 -0.079 0.000 0.828 260 E CB -0.906 28.652 29.700 -0.237 0.000 0.763 260 E HN 0.366 nan 8.360 nan 0.000 0.478 261 N N 0.763 119.408 118.700 -0.092 0.000 2.279 261 N HA 0.193 4.933 4.740 0.000 0.000 0.226 261 N C -0.352 175.138 175.510 -0.033 0.000 1.126 261 N CA 0.088 53.091 53.050 -0.078 0.000 0.846 261 N CB 0.900 39.321 38.487 -0.109 0.000 1.050 261 N HN 0.137 nan 8.380 nan 0.000 0.502 262 L N 1.547 122.759 121.223 -0.018 0.000 2.298 262 L HA 0.499 4.840 4.340 0.000 0.000 0.284 262 L C -0.323 176.530 176.870 -0.029 0.000 1.013 262 L CA -0.463 54.364 54.840 -0.022 0.000 0.824 262 L CB 1.563 43.609 42.059 -0.022 0.000 1.221 262 L HN -0.207 nan 8.230 nan 0.000 0.418 263 L N 4.309 125.512 121.223 -0.033 0.000 2.330 263 L HA 0.611 4.951 4.340 0.000 0.000 0.271 263 L C -0.582 176.244 176.870 -0.075 0.000 1.013 263 L CA -0.822 53.997 54.840 -0.035 0.000 0.816 263 L CB 2.179 44.237 42.059 -0.002 0.000 1.287 263 L HN 0.449 nan 8.230 nan 0.000 0.435 264 L N 1.257 122.434 121.223 -0.077 0.000 2.305 264 L HA 0.542 4.882 4.340 0.000 0.000 0.284 264 L C 0.751 177.567 176.870 -0.091 0.000 1.013 264 L CA -0.400 54.389 54.840 -0.085 0.000 0.819 264 L CB 1.569 43.586 42.059 -0.071 0.000 1.227 264 L HN 0.715 nan 8.230 nan 0.000 0.417 265 G N 0.739 109.491 108.800 -0.080 0.000 2.516 265 G HA2 0.147 4.107 3.960 0.000 0.000 0.276 265 G HA3 0.147 4.107 3.960 0.000 0.000 0.276 265 G C 1.043 175.879 174.900 -0.106 0.000 1.390 265 G CA 0.255 45.294 45.100 -0.102 0.000 1.050 265 G HN 0.699 nan 8.290 nan 0.000 0.519 266 S N -0.977 114.660 115.700 -0.106 0.000 2.382 266 S HA 0.002 4.472 4.470 0.000 0.000 0.228 266 S C 1.955 176.520 174.600 -0.059 0.000 1.027 266 S CA 1.371 59.517 58.200 -0.089 0.000 0.991 266 S CB -0.210 62.944 63.200 -0.077 0.000 0.823 266 S HN 1.049 nan 8.310 nan 0.000 0.469 267 A N 0.446 123.238 122.820 -0.046 0.000 2.462 267 A HA 0.640 4.960 4.320 0.000 0.000 0.261 267 A C 1.473 179.038 177.584 -0.032 0.000 1.323 267 A CA 0.170 52.185 52.037 -0.037 0.000 0.913 267 A CB -1.092 17.889 19.000 -0.030 0.000 1.028 267 A HN 1.440 nan 8.150 nan 0.000 0.511 268 G N -0.448 108.332 108.800 -0.033 0.000 2.143 268 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 268 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 268 G C 0.010 174.927 174.900 0.028 0.000 0.991 268 G CA 0.480 45.573 45.100 -0.012 0.000 0.689 268 G HN 0.609 nan 8.290 nan 0.000 0.522 269 E N -0.604 119.598 120.200 0.004 0.000 2.354 269 E HA 0.586 4.936 4.350 0.000 0.000 0.269 269 E C 0.803 177.392 176.600 -0.019 0.000 1.036 269 E CA -0.599 55.812 56.400 0.019 0.000 0.876 269 E CB 0.681 30.383 29.700 0.003 0.000 1.009 269 E HN 0.371 nan 8.360 nan 0.000 0.416 270 L N 3.512 124.718 121.223 -0.029 0.000 2.380 270 L HA 0.257 4.597 4.340 0.000 0.000 0.273 270 L C -0.650 176.195 176.870 -0.042 0.000 1.138 270 L CA 0.328 55.097 54.840 -0.119 0.000 0.832 270 L CB 0.243 42.202 42.059 -0.168 0.000 1.124 270 L HN 0.445 nan 8.230 nan 0.000 0.454 271 K N 6.338 126.711 120.400 -0.045 0.000 2.637 271 K HA 0.379 4.699 4.320 0.000 0.000 0.248 271 K C -0.968 175.645 176.600 0.021 0.000 0.971 271 K CA -0.381 55.909 56.287 0.006 0.000 0.858 271 K CB 1.511 34.018 32.500 0.012 0.000 1.170 271 K HN 0.525 nan 8.250 nan 0.000 0.443 272 I N -0.071 120.525 120.570 0.043 0.000 2.396 272 I HA 0.388 4.558 4.170 0.000 0.000 0.289 272 I C 0.337 176.554 176.117 0.167 0.000 1.056 272 I CA -0.131 61.208 61.300 0.066 0.000 1.365 272 I CB 1.393 39.409 38.000 0.026 0.000 1.407 272 I HN 0.598 nan 8.210 nan 0.000 0.509 273 A N 4.039 126.958 122.820 0.165 0.000 2.842 273 A HA 0.270 4.590 4.320 0.000 0.000 0.298 273 A C -0.089 177.540 177.584 0.075 0.000 1.293 273 A CA -0.361 51.855 52.037 0.298 0.000 0.959 273 A CB -0.646 18.441 19.000 0.144 0.000 1.119 273 A HN 0.847 nan 8.150 nan 0.000 0.564 274 D N 0.576 121.112 120.400 0.226 0.000 2.473 274 D HA 0.490 5.130 4.640 0.000 0.000 0.226 274 D C -0.040 176.512 176.300 0.421 0.000 1.089 274 D CA -0.201 53.898 54.000 0.164 0.000 0.883 274 D CB 0.276 41.200 40.800 0.206 0.000 1.029 274 D HN 0.164 nan 8.370 nan 0.000 0.517 288 T N 2.386 116.949 114.554 0.015 0.000 3.477 288 T HA 0.581 4.931 4.350 0.000 0.000 0.347 288 T C 0.721 175.451 174.700 0.051 0.000 1.567 288 T CA -0.779 61.355 62.100 0.056 0.000 1.169 288 T CB -0.402 68.543 68.868 0.128 0.000 1.196 288 T HN 0.561 nan 8.240 nan 0.000 0.768 289 L N 1.554 122.799 121.223 0.037 0.000 2.637 289 L HA -0.070 4.270 4.340 0.000 0.000 0.323 289 L C 0.628 177.525 176.870 0.045 0.000 1.289 289 L CA 0.612 55.473 54.840 0.035 0.000 0.847 289 L CB -0.511 41.567 42.059 0.032 0.000 1.070 289 L HN 0.742 nan 8.230 nan 0.000 0.548 290 C N 1.529 120.853 119.300 0.039 0.000 2.455 290 C HA 0.561 5.021 4.460 0.000 0.000 0.320 290 C C 1.252 176.269 174.990 0.044 0.000 1.226 290 C CA -0.508 58.538 59.018 0.045 0.000 1.569 290 C CB 0.764 28.531 27.740 0.045 0.000 2.200 290 C HN 1.004 nan 8.230 nan 0.000 0.491 291 G N 1.235 110.064 108.800 0.048 0.000 2.830 291 G HA2 0.206 4.166 3.960 0.000 0.000 0.172 291 G HA3 0.206 4.166 3.960 0.000 0.000 0.172 291 G C 0.510 175.440 174.900 0.049 0.000 1.782 291 G CA 0.626 45.751 45.100 0.042 0.000 0.900 291 G HN 0.772 nan 8.290 nan 0.000 0.389 292 T N 1.116 115.707 114.554 0.063 0.000 2.737 292 T HA 0.285 4.635 4.350 0.000 0.000 0.296 292 T C 1.853 176.607 174.700 0.090 0.000 0.922 292 T CA -0.118 62.026 62.100 0.073 0.000 1.079 292 T CB 0.206 69.130 68.868 0.094 0.000 0.892 292 T HN 0.396 nan 8.240 nan 0.000 0.514 293 L N 2.563 123.825 121.223 0.065 0.000 2.275 293 L HA 0.107 4.447 4.340 0.000 0.000 0.215 293 L C 2.042 178.929 176.870 0.029 0.000 1.119 293 L CA 0.883 55.759 54.840 0.061 0.000 0.790 293 L CB -0.683 41.422 42.059 0.076 0.000 0.919 293 L HN 0.447 nan 8.230 nan 0.000 0.443 294 D N 0.972 121.345 120.400 -0.046 0.000 2.244 294 D HA -0.249 4.391 4.640 0.000 0.000 0.197 294 D C 1.476 177.565 176.300 -0.351 0.000 1.006 294 D CA 1.943 55.803 54.000 -0.232 0.000 0.888 294 D CB -0.190 40.338 40.800 -0.454 0.000 0.912 294 D HN 0.635 nan 8.370 nan 0.000 0.452 295 Y N -0.829 119.542 120.300 0.119 0.000 2.507 295 Y HA 0.308 4.858 4.550 0.000 0.000 0.254 295 Y C 0.600 176.610 175.900 0.184 0.000 1.171 295 Y CA -0.416 57.768 58.100 0.140 0.000 1.238 295 Y CB 0.495 38.997 38.460 0.071 0.000 1.148 295 Y HN -0.200 nan 8.280 nan 0.000 0.525 296 L N 3.964 125.315 121.223 0.212 0.000 2.289 296 L HA 0.372 4.712 4.340 0.000 0.000 0.285 296 L C -2.149 174.658 176.870 -0.106 0.000 1.049 296 L CA -2.151 52.735 54.840 0.077 0.000 0.804 296 L CB 1.253 43.318 42.059 0.011 0.000 1.195 296 L HN -0.139 nan 8.230 nan 0.000 0.428 297 P HA 0.177 nan 4.420 nan 0.000 0.274 297 P C -2.464 174.274 177.300 -0.936 0.000 1.256 297 P CA -1.433 60.867 63.100 -1.334 0.000 0.795 297 P CB 0.489 31.530 31.700 -1.098 0.000 1.038 298 P HA -0.172 nan 4.420 nan 0.000 0.213 298 P C 1.611 178.574 177.300 -0.562 0.000 1.170 298 P CA 1.652 64.261 63.100 -0.818 0.000 0.893 298 P CB -0.377 30.696 31.700 -1.046 0.000 0.784 299 E N -0.289 119.579 120.200 -0.552 0.000 2.339 299 E HA -0.217 4.134 4.350 0.000 0.000 0.201 299 E C 1.731 178.195 176.600 -0.227 0.000 1.015 299 E CA 1.367 57.575 56.400 -0.320 0.000 0.841 299 E CB -1.135 28.409 29.700 -0.260 0.000 0.754 299 E HN 0.323 nan 8.360 nan 0.000 0.508 300 M N 0.311 119.753 119.600 -0.263 0.000 2.492 300 M HA 0.180 4.660 4.480 0.000 0.000 0.255 300 M C 2.106 178.339 176.300 -0.112 0.000 1.139 300 M CA 0.227 55.430 55.300 -0.160 0.000 1.096 300 M CB 0.236 32.744 32.600 -0.152 0.000 1.360 300 M HN 0.210 nan 8.290 nan 0.000 0.480 301 I N -2.540 117.938 120.570 -0.153 0.000 2.681 301 I HA 0.158 4.328 4.170 0.000 0.000 0.247 301 I C 0.671 176.820 176.117 0.053 0.000 1.091 301 I CA -0.088 61.188 61.300 -0.040 0.000 1.442 301 I CB -0.694 37.236 38.000 -0.116 0.000 1.219 301 I HN -0.038 nan 8.210 nan 0.000 0.451 308 E N -0.351 119.896 120.200 0.077 0.000 2.147 308 E HA -0.227 4.123 4.350 0.000 0.000 0.199 308 E C 1.204 177.866 176.600 0.104 0.000 1.005 308 E CA 1.379 57.854 56.400 0.125 0.000 0.810 308 E CB -0.139 29.687 29.700 0.210 0.000 0.736 308 E HN 0.170 nan 8.360 nan 0.000 0.460 309 K N 0.511 120.959 120.400 0.079 0.000 2.286 309 K HA -0.128 4.192 4.320 0.000 0.000 0.203 309 K C 1.787 178.434 176.600 0.078 0.000 1.045 309 K CA 0.548 56.877 56.287 0.069 0.000 0.935 309 K CB -0.408 32.120 32.500 0.046 0.000 0.737 309 K HN 0.024 nan 8.250 nan 0.000 0.460 310 V N 1.240 121.192 119.914 0.063 0.000 2.720 310 V HA -0.221 3.899 4.120 0.000 0.000 0.256 310 V C 1.420 177.602 176.094 0.146 0.000 1.082 310 V CA 1.677 64.019 62.300 0.070 0.000 1.101 310 V CB -0.428 31.416 31.823 0.036 0.000 0.693 310 V HN 0.305 nan 8.190 nan 0.000 0.479 311 D N 0.070 120.547 120.400 0.128 0.000 2.117 311 D HA -0.084 4.556 4.640 0.000 0.000 0.198 311 D C 2.146 178.513 176.300 0.112 0.000 0.982 311 D CA 0.899 54.968 54.000 0.116 0.000 0.828 311 D CB -0.053 40.801 40.800 0.090 0.000 0.967 311 D HN 0.241 nan 8.370 nan 0.000 0.464 312 L N 0.168 121.461 121.223 0.117 0.000 2.131 312 L HA -0.149 4.191 4.340 0.000 0.000 0.210 312 L C 2.315 179.257 176.870 0.120 0.000 1.092 312 L CA 1.013 55.912 54.840 0.099 0.000 0.759 312 L CB -1.203 40.913 42.059 0.095 0.000 0.903 312 L HN 0.354 nan 8.230 nan 0.000 0.435 313 W N 1.180 122.479 121.300 -0.002 0.000 2.355 313 W HA -0.204 4.456 4.660 0.000 0.000 0.309 313 W C 2.444 178.960 176.519 -0.005 0.000 1.206 313 W CA 1.668 59.008 57.345 -0.008 0.000 1.284 313 W CB -0.155 29.294 29.460 -0.019 0.000 1.145 313 W HN 0.137 nan 8.180 nan 0.000 0.502 314 S N 1.204 117.031 115.700 0.211 0.000 2.383 314 S HA -0.209 4.261 4.470 0.000 0.000 0.229 314 S C 1.726 176.308 174.600 -0.030 0.000 1.030 314 S CA 1.519 59.787 58.200 0.113 0.000 1.002 314 S CB -0.566 62.708 63.200 0.123 0.000 0.829 314 S HN 0.079 nan 8.310 nan 0.000 0.467 315 L N 1.282 122.484 121.223 -0.036 0.000 2.093 315 L HA 0.052 4.392 4.340 0.000 0.000 0.208 315 L C 2.641 179.429 176.870 -0.137 0.000 1.085 315 L CA 1.717 56.521 54.840 -0.061 0.000 0.755 315 L CB -2.013 40.042 42.059 -0.008 0.000 0.904 315 L HN 0.393 nan 8.230 nan 0.000 0.435 316 G N -1.137 107.543 108.800 -0.200 0.000 2.408 316 G HA2 -0.148 3.812 3.960 0.000 0.000 0.217 316 G HA3 -0.148 3.812 3.960 0.000 0.000 0.217 316 G C 1.738 176.405 174.900 -0.388 0.000 1.150 316 G CA 0.928 45.846 45.100 -0.303 0.000 0.776 316 G HN 0.253 nan 8.290 nan 0.000 0.542 317 V N 0.846 120.504 119.914 -0.427 0.000 2.307 317 V HA -0.100 4.020 4.120 0.000 0.000 0.245 317 V C 2.925 178.877 176.094 -0.235 0.000 1.045 317 V CA 1.456 63.538 62.300 -0.364 0.000 1.024 317 V CB -0.416 31.280 31.823 -0.210 0.000 0.651 317 V HN 0.339 nan 8.190 nan 0.000 0.449 318 L N -0.663 120.397 121.223 -0.272 0.000 2.046 318 L HA -0.253 4.087 4.340 0.000 0.000 0.208 318 L C 2.647 179.034 176.870 -0.805 0.000 1.077 318 L CA 1.760 56.234 54.840 -0.608 0.000 0.747 318 L CB -0.721 40.971 42.059 -0.612 0.000 0.896 318 L HN 0.476 nan 8.230 nan 0.000 0.432 319 C N -1.020 118.073 119.300 -0.345 0.000 2.419 319 C HA -0.223 4.237 4.460 0.000 0.000 0.281 319 C C 2.780 177.761 174.990 -0.016 0.000 1.336 319 C CA 0.477 59.455 59.018 -0.067 0.000 1.770 319 C CB -0.679 27.066 27.740 0.008 0.000 1.929 319 C HN 0.595 nan 8.230 nan 0.000 0.509 320 Y N 1.258 121.429 120.300 -0.216 0.000 2.243 320 Y HA -0.012 4.538 4.550 0.000 0.000 0.293 320 Y C 2.419 178.262 175.900 -0.094 0.000 1.124 320 Y CA 2.222 60.221 58.100 -0.170 0.000 1.159 320 Y CB -0.535 37.721 38.460 -0.341 0.000 1.008 320 Y HN 0.429 nan 8.280 nan 0.000 0.527 321 E N -0.515 119.715 120.200 0.049 0.000 2.072 321 E HA -0.177 4.173 4.350 0.000 0.000 0.191 321 E C 1.908 178.575 176.600 0.113 0.000 0.985 321 E CA 1.286 57.727 56.400 0.068 0.000 0.801 321 E CB -0.287 29.469 29.700 0.093 0.000 0.750 321 E HN 0.408 nan 8.360 nan 0.000 0.452 322 F N 0.804 120.795 119.950 0.068 0.000 2.154 322 F HA -0.177 4.350 4.527 0.000 0.000 0.301 322 F C 2.130 177.943 175.800 0.021 0.000 1.087 322 F CA 0.984 59.040 58.000 0.094 0.000 1.274 322 F CB -0.699 38.554 39.000 0.422 0.000 1.009 322 F HN 0.113 nan 8.300 nan 0.000 0.485 323 L N -1.602 119.759 121.223 0.229 0.000 2.202 323 L HA -0.042 4.299 4.340 0.000 0.000 0.205 323 L C 2.161 179.126 176.870 0.158 0.000 1.083 323 L CA 0.351 55.302 54.840 0.184 0.000 0.790 323 L CB -0.509 41.624 42.059 0.122 0.000 0.942 323 L HN -0.151 nan 8.230 nan 0.000 0.452 324 V N -0.574 119.293 119.914 -0.079 0.000 2.878 324 V HA 0.184 4.304 4.120 0.000 0.000 0.250 324 V C 1.642 177.759 176.094 0.038 0.000 1.075 324 V CA 1.267 63.549 62.300 -0.030 0.000 1.096 324 V CB 0.041 31.532 31.823 -0.552 0.000 0.724 324 V HN 0.667 nan 8.190 nan 0.000 0.467 325 G N 1.060 109.849 108.800 -0.018 0.000 2.179 325 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 325 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 325 G C 0.129 175.051 174.900 0.037 0.000 0.990 325 G CA 0.246 45.333 45.100 -0.021 0.000 0.646 325 G HN 0.711 nan 8.290 nan 0.000 0.517 326 K N -0.671 119.770 120.400 0.069 0.000 2.568 326 K HA 0.618 4.938 4.320 0.000 0.000 0.273 326 K C -3.394 173.299 176.600 0.154 0.000 0.951 326 K CA -1.947 54.403 56.287 0.106 0.000 0.854 326 K CB 2.781 35.335 32.500 0.089 0.000 1.424 326 K HN 0.015 nan 8.250 nan 0.000 0.427 327 P HA 0.035 nan 4.420 nan 0.000 0.270 327 P C -1.892 175.263 177.300 -0.241 0.000 1.223 327 P CA -0.902 62.145 63.100 -0.088 0.000 0.785 327 P CB 0.316 31.837 31.700 -0.300 0.000 0.923 328 P HA -0.095 nan 4.420 nan 0.000 0.218 328 P C 0.664 177.301 177.300 -1.106 0.000 1.149 328 P CA 1.656 63.856 63.100 -1.500 0.000 0.817 328 P CB -0.155 30.208 31.700 -2.227 0.000 0.785 329 F N -0.295 119.481 119.950 -0.289 0.000 2.647 329 F HA 0.283 4.810 4.527 0.000 0.000 0.300 329 F C 1.131 176.870 175.800 -0.103 0.000 1.106 329 F CA -1.069 56.842 58.000 -0.149 0.000 1.313 329 F CB -0.623 38.323 39.000 -0.091 0.000 1.007 329 F HN -0.103 nan 8.300 nan 0.000 0.536 330 E N 1.917 122.098 120.200 -0.032 0.000 2.442 330 E HA 0.372 4.722 4.350 0.000 0.000 0.262 330 E C -0.214 176.399 176.600 0.021 0.000 1.004 330 E CA 0.210 56.606 56.400 -0.008 0.000 0.928 330 E CB 0.681 30.368 29.700 -0.021 0.000 0.937 330 E HN 0.316 nan 8.360 nan 0.000 0.446 331 A N 3.689 126.527 122.820 0.030 0.000 2.536 331 A HA 0.191 4.511 4.320 0.000 0.000 0.293 331 A C -0.002 177.600 177.584 0.030 0.000 1.119 331 A CA -0.157 51.900 52.037 0.033 0.000 0.654 331 A CB 1.033 20.061 19.000 0.046 0.000 1.291 331 A HN 0.794 nan 8.150 nan 0.000 0.439 332 N N -0.640 118.077 118.700 0.027 0.000 2.124 332 N HA 0.025 4.765 4.740 0.000 0.000 0.189 332 N C 0.638 176.162 175.510 0.023 0.000 1.050 332 N CA 1.755 54.819 53.050 0.024 0.000 0.848 332 N CB -0.084 38.414 38.487 0.020 0.000 1.027 332 N HN 0.684 nan 8.380 nan 0.000 0.435 333 T N -0.427 114.142 114.554 0.024 0.000 2.932 333 T HA -0.014 4.336 4.350 0.000 0.000 0.312 333 T C 0.710 175.427 174.700 0.029 0.000 1.071 333 T CA 0.621 62.733 62.100 0.021 0.000 1.128 333 T CB 0.539 69.419 68.868 0.019 0.000 0.984 333 T HN 0.369 nan 8.240 nan 0.000 0.549 334 Y N -0.877 119.435 120.300 0.020 0.000 2.477 334 Y HA 0.393 4.943 4.550 0.000 0.000 0.303 334 Y C 2.020 177.938 175.900 0.030 0.000 1.202 334 Y CA 0.516 58.630 58.100 0.025 0.000 1.282 334 Y CB -1.449 37.015 38.460 0.007 0.000 1.071 334 Y HN 0.919 nan 8.280 nan 0.000 0.510 335 Q N -1.028 118.794 119.800 0.036 0.000 2.404 335 Q HA 0.086 4.426 4.340 0.000 0.000 0.262 335 Q C 1.684 177.753 176.000 0.115 0.000 0.846 335 Q CA 0.652 56.483 55.803 0.047 0.000 0.978 335 Q CB -0.140 28.591 28.738 -0.011 0.000 1.156 335 Q HN 0.489 nan 8.270 nan 0.000 0.548 336 E N 1.017 121.264 120.200 0.078 0.000 2.110 336 E HA -0.095 4.255 4.350 0.000 0.000 0.193 336 E C 2.001 178.656 176.600 0.093 0.000 0.988 336 E CA 1.889 58.335 56.400 0.076 0.000 0.804 336 E CB -0.330 29.401 29.700 0.052 0.000 0.745 336 E HN 0.660 nan 8.360 nan 0.000 0.458 337 T N 0.167 114.779 114.554 0.097 0.000 2.674 337 T HA -0.189 4.161 4.350 0.000 0.000 0.265 337 T C 1.699 176.447 174.700 0.081 0.000 1.039 337 T CA 1.470 63.630 62.100 0.100 0.000 1.150 337 T CB -0.656 68.263 68.868 0.086 0.000 0.864 337 T HN 0.284 nan 8.240 nan 0.000 0.427 338 Y N 2.234 122.522 120.300 -0.020 0.000 2.151 338 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 338 Y C 2.511 178.377 175.900 -0.057 0.000 1.166 338 Y CA 1.894 59.964 58.100 -0.050 0.000 1.163 338 Y CB -0.147 38.290 38.460 -0.038 0.000 0.974 338 Y HN 0.074 nan 8.280 nan 0.000 0.511 339 K N 0.143 120.620 120.400 0.127 0.000 2.026 339 K HA -0.209 4.111 4.320 0.000 0.000 0.208 339 K C 2.208 178.784 176.600 -0.040 0.000 1.048 339 K CA 1.697 58.014 56.287 0.051 0.000 0.929 339 K CB -0.177 32.376 32.500 0.088 0.000 0.713 339 K HN 0.289 nan 8.250 nan 0.000 0.439 340 R N 0.445 120.945 120.500 0.001 0.000 2.075 340 R HA -0.032 4.308 4.340 0.000 0.000 0.232 340 R C 2.414 178.620 176.300 -0.157 0.000 1.126 340 R CA 1.594 57.725 56.100 0.051 0.000 0.963 340 R CB -0.326 30.100 30.300 0.211 0.000 0.858 340 R HN 0.260 nan 8.270 nan 0.000 0.435 341 I N 0.022 120.323 120.570 -0.449 0.000 2.142 341 I HA -0.326 3.844 4.170 0.000 0.000 0.240 341 I C 2.580 178.380 176.117 -0.528 0.000 1.078 341 I CA 1.346 62.087 61.300 -0.932 0.000 1.343 341 I CB -0.451 37.146 38.000 -0.672 0.000 1.046 341 I HN 0.200 nan 8.210 nan 0.000 0.405 342 S N 0.907 116.355 115.700 -0.421 0.000 2.380 342 S HA -0.231 4.239 4.470 0.000 0.000 0.229 342 S C 2.053 176.618 174.600 -0.059 0.000 1.043 342 S CA 1.671 59.710 58.200 -0.269 0.000 1.038 342 S CB -0.228 62.784 63.200 -0.314 0.000 0.872 342 S HN 0.375 nan 8.310 nan 0.000 0.456 343 R N -0.190 120.272 120.500 -0.063 0.000 2.297 343 R HA 0.239 4.579 4.340 0.000 0.000 0.197 343 R C 0.457 176.803 176.300 0.077 0.000 0.943 343 R CA 0.586 56.686 56.100 0.000 0.000 1.038 343 R CB 0.164 30.462 30.300 -0.004 0.000 0.957 343 R HN 0.279 nan 8.270 nan 0.000 0.484 344 V N 1.769 121.742 119.914 0.097 0.000 5.658 344 V HA -0.234 3.886 4.120 0.000 0.000 0.312 344 V C -0.088 176.268 176.094 0.437 0.000 0.480 344 V CA 1.309 63.817 62.300 0.348 0.000 0.684 344 V CB -1.848 30.202 31.823 0.378 0.000 0.426 344 V HN 0.486 nan 8.190 nan 0.000 1.241 345 E N 1.318 121.755 120.200 0.396 0.000 2.001 345 E HA 0.581 4.931 4.350 0.000 0.000 0.279 345 E C -0.329 176.424 176.600 0.255 0.000 1.045 345 E CA -0.545 55.982 56.400 0.212 0.000 0.833 345 E CB 0.586 30.359 29.700 0.122 0.000 1.077 345 E HN 0.658 nan 8.360 nan 0.000 0.397 346 F N 0.824 120.696 119.950 -0.129 0.000 2.654 346 F HA 0.615 5.142 4.527 -0.000 0.000 0.308 346 F C -1.047 174.484 175.800 -0.449 0.000 1.108 346 F CA -0.850 56.876 58.000 -0.456 0.000 0.957 346 F CB 1.383 39.818 39.000 -0.942 0.000 1.309 346 F HN 0.111 nan 8.300 nan 0.000 0.446 347 T N -0.918 113.456 114.554 -0.301 0.000 2.865 347 T HA 0.733 5.083 4.350 0.000 0.000 0.294 347 T C -1.365 173.204 174.700 -0.218 0.000 1.119 347 T CA -0.820 61.092 62.100 -0.314 0.000 1.007 347 T CB 1.894 70.669 68.868 -0.155 0.000 1.225 347 T HN 0.546 nan 8.240 nan 0.000 0.515 348 F N 1.829 121.824 119.950 0.076 0.000 2.443 348 F HA 0.566 5.093 4.527 0.000 0.000 0.335 348 F C -1.792 173.927 175.800 -0.135 0.000 1.104 348 F CA -2.113 55.894 58.000 0.011 0.000 1.013 348 F CB 1.407 40.373 39.000 -0.058 0.000 1.136 348 F HN 0.415 nan 8.300 nan 0.000 0.470 349 P HA 0.068 nan 4.420 nan 0.000 0.272 349 P C -0.002 177.147 177.300 -0.252 0.000 1.223 349 P CA -0.216 62.768 63.100 -0.192 0.000 0.784 349 P CB 1.037 32.539 31.700 -0.330 0.000 0.923 350 D N 1.004 121.358 120.400 -0.077 0.000 2.172 350 D HA -0.185 4.455 4.640 0.000 0.000 0.196 350 D C 1.703 177.985 176.300 -0.030 0.000 0.999 350 D CA 1.491 55.474 54.000 -0.027 0.000 0.856 350 D CB -0.474 40.355 40.800 0.048 0.000 0.934 350 D HN 0.544 nan 8.370 nan 0.000 0.453 351 F N 1.104 121.055 119.950 0.001 0.000 2.234 351 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 351 F C 1.069 176.850 175.800 -0.031 0.000 1.087 351 F CA -0.077 57.917 58.000 -0.010 0.000 1.340 351 F CB -1.041 37.955 39.000 -0.007 0.000 1.031 351 F HN -0.338 nan 8.300 nan 0.000 0.500 352 V N 3.192 122.774 119.914 -0.553 0.000 2.557 352 V HA 0.025 4.145 4.120 0.000 0.000 0.301 352 V C 0.981 176.910 176.094 -0.275 0.000 1.026 352 V CA 0.227 62.290 62.300 -0.396 0.000 1.137 352 V CB -0.118 31.382 31.823 -0.538 0.000 0.917 352 V HN 0.560 nan 8.190 nan 0.000 0.484 353 T N 1.207 115.647 114.554 -0.191 0.000 2.849 353 T HA 0.212 4.562 4.350 0.000 0.000 0.284 353 T C 1.204 175.730 174.700 -0.291 0.000 1.004 353 T CA 0.149 62.158 62.100 -0.151 0.000 1.021 353 T CB 1.152 70.027 68.868 0.013 0.000 1.013 353 T HN 0.851 nan 8.240 nan 0.000 0.527 354 E N 1.509 121.599 120.200 -0.182 0.000 2.086 354 E HA -0.187 4.163 4.350 0.000 0.000 0.200 354 E C 2.121 178.599 176.600 -0.203 0.000 1.012 354 E CA 1.817 58.112 56.400 -0.176 0.000 0.812 354 E CB -1.160 28.499 29.700 -0.069 0.000 0.743 354 E HN 0.894 nan 8.360 nan 0.000 0.453 355 G N 0.205 108.926 108.800 -0.132 0.000 2.432 355 G HA2 -0.191 3.769 3.960 0.000 0.000 0.219 355 G HA3 -0.191 3.769 3.960 0.000 0.000 0.219 355 G C 1.631 176.206 174.900 -0.541 0.000 1.135 355 G CA 0.913 45.975 45.100 -0.062 0.000 0.767 355 G HN 0.473 nan 8.290 nan 0.000 0.550 356 A N 0.694 122.843 122.820 -1.118 0.000 1.898 356 A HA 0.159 4.479 4.320 0.000 0.000 0.214 356 A C 2.415 179.501 177.584 -0.831 0.000 1.183 356 A CA 1.122 52.285 52.037 -1.457 0.000 0.622 356 A CB -0.256 17.828 19.000 -1.527 0.000 0.824 356 A HN 0.313 nan 8.150 nan 0.000 0.444 357 R N -0.218 119.789 120.500 -0.821 0.000 2.083 357 R HA -0.186 4.154 4.340 0.000 0.000 0.237 357 R C 1.986 178.116 176.300 -0.283 0.000 1.137 357 R CA 1.735 57.285 56.100 -0.917 0.000 0.951 357 R CB -0.564 29.158 30.300 -0.964 0.000 0.851 357 R HN 0.681 nan 8.270 nan 0.000 0.434 358 D N 0.773 121.054 120.400 -0.199 0.000 2.106 358 D HA -0.198 4.442 4.640 0.000 0.000 0.191 358 D C 1.847 178.171 176.300 0.040 0.000 0.997 358 D CA 1.079 55.082 54.000 0.005 0.000 0.834 358 D CB -0.044 40.821 40.800 0.108 0.000 0.956 358 D HN 0.067 nan 8.370 nan 0.000 0.448 359 L N 0.311 121.438 121.223 -0.160 0.000 2.083 359 L HA -0.117 4.223 4.340 0.000 0.000 0.209 359 L C 2.227 179.007 176.870 -0.151 0.000 1.083 359 L CA 1.268 55.910 54.840 -0.331 0.000 0.752 359 L CB -0.388 41.198 42.059 -0.789 0.000 0.899 359 L HN 0.282 nan 8.230 nan 0.000 0.433 360 I N -0.718 119.774 120.570 -0.131 0.000 2.353 360 I HA -0.238 3.932 4.170 0.000 0.000 0.248 360 I C 2.455 178.594 176.117 0.037 0.000 1.119 360 I CA 0.985 62.251 61.300 -0.057 0.000 1.417 360 I CB -0.150 37.906 38.000 0.093 0.000 1.078 360 I HN 0.167 nan 8.210 nan 0.000 0.421 361 S N 0.320 116.149 115.700 0.215 0.000 2.423 361 S HA -0.048 4.422 4.470 0.000 0.000 0.231 361 S C 1.986 176.692 174.600 0.177 0.000 1.014 361 S CA 0.848 59.231 58.200 0.305 0.000 0.965 361 S CB -0.171 63.213 63.200 0.306 0.000 0.785 361 S HN 0.355 nan 8.310 nan 0.000 0.495 362 R N 0.463 121.034 120.500 0.117 0.000 2.193 362 R HA 0.188 4.528 4.340 0.000 0.000 0.213 362 R C 1.757 178.109 176.300 0.088 0.000 1.055 362 R CA 0.503 56.669 56.100 0.110 0.000 0.995 362 R CB -0.243 30.132 30.300 0.125 0.000 0.893 362 R HN 0.405 nan 8.270 nan 0.000 0.459 363 L N 0.114 121.358 121.223 0.034 0.000 2.202 363 L HA 0.054 4.394 4.340 0.000 0.000 0.205 363 L C 1.313 178.186 176.870 0.005 0.000 1.083 363 L CA 0.485 55.328 54.840 0.005 0.000 0.790 363 L CB 0.001 42.012 42.059 -0.080 0.000 0.942 363 L HN 0.036 nan 8.230 nan 0.000 0.452 364 L N 1.461 122.628 121.223 -0.093 0.000 2.873 364 L HA 0.104 4.444 4.340 0.000 0.000 0.236 364 L C -0.003 177.068 176.870 0.335 0.000 1.375 364 L CA -0.035 54.709 54.840 -0.159 0.000 1.239 364 L CB -0.550 41.205 42.059 -0.507 0.000 1.603 364 L HN 0.052 nan 8.230 nan 0.000 0.430 365 K N -0.161 120.472 120.400 0.388 0.000 2.172 365 K HA 0.090 4.410 4.320 0.000 0.000 0.276 365 K C 1.003 177.839 176.600 0.393 0.000 1.013 365 K CA -0.405 56.092 56.287 0.351 0.000 0.913 365 K CB 1.488 34.124 32.500 0.226 0.000 1.055 365 K HN 0.147 nan 8.250 nan 0.000 0.461 366 H N 3.230 122.429 119.070 0.215 0.000 2.267 366 H HA -0.162 4.394 4.556 0.000 0.000 0.297 366 H C -0.137 175.175 175.328 -0.027 0.000 1.080 366 H CA 1.533 57.602 56.048 0.035 0.000 1.278 366 H CB 0.324 30.083 29.762 -0.004 0.000 1.365 366 H HN 0.669 nan 8.280 nan 0.000 0.489 367 N N 1.244 120.094 118.700 0.250 0.000 2.431 367 N HA -0.021 4.719 4.740 0.000 0.000 0.265 367 N C -1.879 173.675 175.510 0.075 0.000 1.184 367 N CA -1.226 51.915 53.050 0.153 0.000 0.943 367 N CB 1.465 40.039 38.487 0.145 0.000 1.080 367 N HN 0.129 nan 8.380 nan 0.000 0.477 368 P HA -0.103 nan 4.420 nan 0.000 0.215 368 P C 0.915 178.246 177.300 0.052 0.000 1.153 368 P CA 1.016 64.131 63.100 0.025 0.000 0.853 368 P CB 0.256 31.945 31.700 -0.020 0.000 0.788 369 S N -0.472 115.256 115.700 0.046 0.000 2.419 369 S HA -0.212 4.259 4.470 0.000 0.000 0.235 369 S C 1.786 176.421 174.600 0.058 0.000 1.019 369 S CA 1.163 59.392 58.200 0.048 0.000 0.982 369 S CB -0.816 62.408 63.200 0.041 0.000 0.789 369 S HN 0.388 nan 8.310 nan 0.000 0.490 370 Q N 0.244 120.086 119.800 0.071 0.000 2.378 370 Q HA 0.078 4.418 4.340 0.000 0.000 0.205 370 Q C 0.505 176.560 176.000 0.091 0.000 0.954 370 Q CA 0.405 56.256 55.803 0.081 0.000 0.901 370 Q CB 0.085 28.879 28.738 0.094 0.000 0.981 370 Q HN 0.446 nan 8.270 nan 0.000 0.483 371 R N 1.894 122.453 120.500 0.099 0.000 2.641 371 R HA 0.137 4.477 4.340 0.000 0.000 0.269 371 R C -2.094 174.255 176.300 0.081 0.000 1.074 371 R CA -1.265 54.899 56.100 0.106 0.000 1.133 371 R CB 0.018 30.393 30.300 0.125 0.000 1.029 371 R HN 0.040 nan 8.270 nan 0.000 0.488 372 P HA 0.105 nan 4.420 nan 0.000 0.293 372 P C -0.603 176.723 177.300 0.043 0.000 1.304 372 P CA -0.301 62.837 63.100 0.062 0.000 0.767 372 P CB 0.738 32.483 31.700 0.074 0.000 1.247 373 M N -0.212 119.404 119.600 0.027 0.000 2.359 373 M HA 0.207 4.687 4.480 0.000 0.000 0.322 373 M C 1.754 178.048 176.300 -0.009 0.000 1.166 373 M CA -0.597 54.696 55.300 -0.012 0.000 1.067 373 M CB 0.723 33.311 32.600 -0.021 0.000 1.523 373 M HN 0.183 nan 8.290 nan 0.000 0.467 374 L N 0.869 122.061 121.223 -0.051 0.000 2.079 374 L HA -0.211 4.129 4.340 0.000 0.000 0.210 374 L C 2.630 179.504 176.870 0.007 0.000 1.081 374 L CA 1.368 56.194 54.840 -0.023 0.000 0.752 374 L CB -0.710 41.315 42.059 -0.057 0.000 0.896 374 L HN 0.731 nan 8.230 nan 0.000 0.433 375 R N 0.991 121.488 120.500 -0.004 0.000 2.117 375 R HA -0.218 4.122 4.340 0.000 0.000 0.243 375 R C 1.803 178.130 176.300 0.046 0.000 1.143 375 R CA 1.888 58.002 56.100 0.023 0.000 0.968 375 R CB -0.248 30.061 30.300 0.016 0.000 0.863 375 R HN 0.507 nan 8.270 nan 0.000 0.444 376 E N -0.101 120.130 120.200 0.051 0.000 2.338 376 E HA -0.089 4.261 4.350 0.000 0.000 0.197 376 E C 1.910 178.586 176.600 0.126 0.000 1.007 376 E CA 0.985 57.433 56.400 0.080 0.000 0.849 376 E CB 0.220 29.967 29.700 0.078 0.000 0.774 376 E HN 0.211 nan 8.360 nan 0.000 0.506 377 V N 1.031 121.010 119.914 0.108 0.000 2.379 377 V HA -0.169 3.952 4.120 0.000 0.000 0.243 377 V C 2.184 178.360 176.094 0.137 0.000 1.035 377 V CA 1.033 63.410 62.300 0.128 0.000 1.035 377 V CB -0.312 31.562 31.823 0.085 0.000 0.673 377 V HN 0.244 nan 8.190 nan 0.000 0.457 378 L N 0.321 121.602 121.223 0.098 0.000 2.261 378 L HA -0.174 4.166 4.340 0.000 0.000 0.216 378 L C 1.941 178.865 176.870 0.091 0.000 1.114 378 L CA 1.500 56.392 54.840 0.087 0.000 0.777 378 L CB -0.419 41.679 42.059 0.066 0.000 0.910 378 L HN 0.498 nan 8.230 nan 0.000 0.440 379 E N -2.647 117.615 120.200 0.102 0.000 2.538 379 E HA 0.044 4.394 4.350 0.000 0.000 0.207 379 E C 0.095 176.762 176.600 0.112 0.000 1.002 379 E CA -0.234 56.217 56.400 0.085 0.000 0.952 379 E CB 0.141 29.874 29.700 0.055 0.000 1.031 379 E HN 0.366 nan 8.360 nan 0.000 0.476 380 H N 1.623 120.738 119.070 0.075 0.000 2.848 380 H HA 0.020 4.576 4.556 0.000 0.000 0.341 380 H C -1.630 173.762 175.328 0.107 0.000 1.060 380 H CA -1.357 54.751 56.048 0.100 0.000 1.444 380 H CB 1.055 30.901 29.762 0.140 0.000 1.446 380 H HN -0.164 nan 8.280 nan 0.000 0.583 381 P HA -0.203 nan 4.420 nan 0.000 0.216 381 P C 0.917 178.370 177.300 0.254 0.000 1.150 381 P CA 1.288 64.443 63.100 0.091 0.000 0.843 381 P CB -0.040 31.654 31.700 -0.011 0.000 0.787 382 W N -0.066 121.454 121.300 0.368 0.000 2.388 382 W HA -0.129 4.531 4.660 0.000 0.000 0.294 382 W C 1.800 178.390 176.519 0.118 0.000 1.212 382 W CA 1.142 58.613 57.345 0.211 0.000 1.271 382 W CB -0.538 29.023 29.460 0.168 0.000 1.126 382 W HN -0.222 nan 8.180 nan 0.000 0.535 383 I N -0.081 120.598 120.570 0.183 0.000 2.163 383 I HA -0.264 3.906 4.170 0.000 0.000 0.240 383 I C 2.267 178.331 176.117 -0.088 0.000 1.081 383 I CA 1.897 63.185 61.300 -0.020 0.000 1.353 383 I CB -1.833 36.242 38.000 0.125 0.000 1.054 383 I HN -0.092 nan 8.210 nan 0.000 0.407 384 T N 1.499 116.055 114.554 0.004 0.000 2.737 384 T HA -0.171 4.179 4.350 0.000 0.000 0.269 384 T C 2.004 176.662 174.700 -0.070 0.000 1.040 384 T CA 1.701 63.790 62.100 -0.019 0.000 1.142 384 T CB -0.272 68.606 68.868 0.016 0.000 0.861 384 T HN 0.473 nan 8.240 nan 0.000 0.456 385 A N 2.155 124.917 122.820 -0.097 0.000 1.877 385 A HA -0.100 4.220 4.320 0.000 0.000 0.216 385 A C 2.192 179.659 177.584 -0.196 0.000 1.186 385 A CA 1.436 53.396 52.037 -0.128 0.000 0.620 385 A CB -0.328 18.604 19.000 -0.114 0.000 0.822 385 A HN 0.492 nan 8.150 nan 0.000 0.443 386 N N -0.614 117.886 118.700 -0.333 0.000 2.368 386 N HA 0.038 4.778 4.740 0.000 0.000 0.178 386 N C 0.568 175.914 175.510 -0.273 0.000 1.076 386 N CA 0.408 53.251 53.050 -0.345 0.000 0.889 386 N CB 0.033 38.181 38.487 -0.565 0.000 1.040 386 N HN 0.331 nan 8.380 nan 0.000 0.463 387 S N 1.094 116.648 115.700 -0.242 0.000 2.560 387 S HA 0.119 4.589 4.470 0.000 0.000 0.284 387 S C 0.379 174.903 174.600 -0.126 0.000 1.327 387 S CA -0.303 57.796 58.200 -0.168 0.000 1.055 387 S CB 0.451 63.585 63.200 -0.111 0.000 0.868 387 S HN 0.116 nan 8.310 nan 0.000 0.506 388 S N 3.768 119.397 115.700 -0.118 0.000 2.592 388 S HA 0.348 4.818 4.470 0.000 0.000 0.271 388 S C 0.116 174.678 174.600 -0.062 0.000 1.326 388 S CA -0.584 57.559 58.200 -0.094 0.000 1.024 388 S CB 0.884 64.023 63.200 -0.102 0.000 0.921 388 S HN 0.727 nan 8.310 nan 0.000 0.527 389 K N 0.000 120.370 120.400 -0.050 0.000 2.780 389 K HA 0.000 4.320 4.320 0.000 0.000 0.191 389 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 389 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543