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 3out_1_C DATA FIRST_RESID 2 DATA SEQUENCE LDNRPIGVFD SGIGGLTIVK NLXSILPNED IIYFGDIARI PYGTKSRATI DATA SEQUENCE QKFAAQTAKF LIDQEVKAII IACNTISAIA KDIVQEIAKA IPVIDVITAG DATA SEQUENCE VSLVDNLNTV GVIATPATIN SNAYALQIHK KNPNIEVYSN PCGLFVSXIE DATA SEQUENCE EGFVSGHIVE LVAKEYLSYF HDKNIQALIL GCTHYPIIKE SIAKILDVKL DATA SEQUENCE IDPSLQASKX LYSLLFENKL LNTTKSNPEY RFYVTDIPLK FRSVGEXFLQ DATA SEQUENCE TEXQHLEIVS LDSY 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.859 176.870 -0.019 0.000 1.165 2 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 2 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 3 D N -0.363 120.025 120.400 -0.020 0.000 2.350 3 D HA -0.087 4.553 4.640 0.000 0.000 0.216 3 D C 0.833 177.124 176.300 -0.015 0.000 0.968 3 D CA 1.162 55.150 54.000 -0.019 0.000 0.894 3 D CB -0.492 40.293 40.800 -0.025 0.000 0.909 3 D HN 0.470 nan 8.370 nan 0.000 0.520 4 N N -0.253 118.437 118.700 -0.016 0.000 2.280 4 N HA 0.095 4.835 4.740 0.000 0.000 0.192 4 N C 0.091 175.588 175.510 -0.021 0.000 1.109 4 N CA -0.146 52.893 53.050 -0.018 0.000 0.855 4 N CB 0.320 38.796 38.487 -0.018 0.000 0.974 4 N HN 0.200 nan 8.380 nan 0.000 0.482 5 R N 1.154 121.643 120.500 -0.018 0.000 2.707 5 R HA 0.238 4.578 4.340 0.000 0.000 0.270 5 R C -2.137 174.154 176.300 -0.015 0.000 1.083 5 R CA -1.149 54.940 56.100 -0.019 0.000 1.182 5 R CB 0.045 30.334 30.300 -0.018 0.000 1.084 5 R HN 0.063 nan 8.270 nan 0.000 0.528 6 P HA 0.141 nan 4.420 nan 0.000 0.279 6 P C -0.489 176.818 177.300 0.012 0.000 1.252 6 P CA -0.181 62.913 63.100 -0.009 0.000 0.811 6 P CB 0.636 32.326 31.700 -0.015 0.000 1.035 7 I N 0.535 121.122 120.570 0.030 0.000 2.428 7 I HA 0.323 4.493 4.170 0.000 0.000 0.289 7 I C 1.273 177.427 176.117 0.062 0.000 1.019 7 I CA -0.067 61.264 61.300 0.051 0.000 1.351 7 I CB 0.735 38.779 38.000 0.073 0.000 1.412 7 I HN 0.332 nan 8.210 nan 0.000 0.513 8 G N 5.580 114.422 108.800 0.071 0.000 2.322 8 G HA2 0.516 4.476 3.960 0.000 0.000 0.309 8 G HA3 0.516 4.476 3.960 0.000 0.000 0.309 8 G C -0.726 174.252 174.900 0.129 0.000 1.121 8 G CA -0.302 44.853 45.100 0.091 0.000 0.886 8 G HN 0.365 nan 8.290 nan 0.000 0.447 9 V N 3.765 123.768 119.914 0.149 0.000 2.328 9 V HA 0.318 4.438 4.120 0.000 0.000 0.278 9 V C -0.804 175.397 176.094 0.177 0.000 1.021 9 V CA -0.767 61.650 62.300 0.196 0.000 0.838 9 V CB 0.970 32.955 31.823 0.271 0.000 0.999 9 V HN 0.613 nan 8.190 nan 0.000 0.447 10 F N 5.110 125.075 119.950 0.025 0.000 2.385 10 F HA 0.678 5.205 4.527 0.000 0.000 0.360 10 F C -0.241 175.548 175.800 -0.017 0.000 1.122 10 F CA -1.062 56.934 58.000 -0.007 0.000 1.090 10 F CB 1.044 40.044 39.000 0.000 0.000 1.150 10 F HN 0.513 nan 8.300 nan 0.000 0.472 11 D N 2.091 122.693 120.400 0.337 0.000 2.490 11 D HA 0.316 4.956 4.640 0.000 0.000 0.232 11 D C 0.642 177.010 176.300 0.113 0.000 1.053 11 D CA -0.142 53.961 54.000 0.172 0.000 0.914 11 D CB 2.360 43.216 40.800 0.092 0.000 1.431 11 D HN 0.428 nan 8.370 nan 0.000 0.483 12 S N 0.894 116.529 115.700 -0.109 0.000 2.335 12 S HA 0.341 4.811 4.470 0.000 0.000 0.217 12 S C 1.017 175.454 174.600 -0.271 0.000 1.032 12 S CA 0.654 58.521 58.200 -0.555 0.000 0.985 12 S CB -0.291 62.431 63.200 -0.797 0.000 0.896 12 S HN 0.755 nan 8.310 nan 0.000 0.445 13 G N -1.084 107.675 108.800 -0.068 0.000 2.429 13 G HA2 0.510 4.470 3.960 0.000 0.000 0.300 13 G HA3 0.510 4.470 3.960 0.000 0.000 0.300 13 G C -0.031 174.958 174.900 0.148 0.000 1.598 13 G CA -0.352 44.803 45.100 0.092 0.000 0.863 13 G HN 0.547 nan 8.290 nan 0.000 0.614 14 I N -0.829 119.869 120.570 0.214 0.000 4.519 14 I HA -0.339 3.831 4.170 0.000 0.000 0.056 14 I C 2.365 178.135 176.117 -0.580 0.000 0.610 14 I CA 2.093 63.358 61.300 -0.059 0.000 0.951 14 I CB -1.249 36.747 38.000 -0.006 0.000 0.858 14 I HN 0.958 nan 8.210 nan 0.000 0.164 15 G N 0.198 108.625 108.800 -0.622 0.000 2.448 15 G HA2 0.073 4.033 3.960 0.000 0.000 0.218 15 G HA3 0.073 4.033 3.960 0.000 0.000 0.218 15 G C 1.354 176.002 174.900 -0.421 0.000 1.135 15 G CA 1.021 45.492 45.100 -1.048 0.000 0.784 15 G HN 0.684 nan 8.290 nan 0.000 0.543 16 G N 0.834 109.589 108.800 -0.075 0.000 2.535 16 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 16 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 16 G C 1.628 176.598 174.900 0.117 0.000 1.122 16 G CA 0.268 45.446 45.100 0.131 0.000 0.769 16 G HN 0.441 nan 8.290 nan 0.000 0.549 17 L N 1.241 122.408 121.223 -0.094 0.000 2.265 17 L HA -0.087 4.253 4.340 0.000 0.000 0.215 17 L C 3.262 180.122 176.870 -0.016 0.000 1.117 17 L CA 1.485 56.225 54.840 -0.166 0.000 0.782 17 L CB -0.631 41.254 42.059 -0.292 0.000 0.914 17 L HN 0.413 nan 8.230 nan 0.000 0.441 18 T N -2.408 112.167 114.554 0.036 0.000 2.867 18 T HA -0.146 4.204 4.350 0.000 0.000 0.268 18 T C 1.744 176.482 174.700 0.064 0.000 1.057 18 T CA 0.947 63.098 62.100 0.085 0.000 1.136 18 T CB -0.304 68.651 68.868 0.146 0.000 0.874 18 T HN 0.276 nan 8.240 nan 0.000 0.466 19 I N 0.707 121.322 120.570 0.076 0.000 2.353 19 I HA -0.070 4.100 4.170 0.000 0.000 0.248 19 I C 2.642 178.810 176.117 0.084 0.000 1.119 19 I CA 0.591 61.943 61.300 0.086 0.000 1.417 19 I CB -0.234 37.831 38.000 0.108 0.000 1.078 19 I HN 0.157 nan 8.210 nan 0.000 0.421 20 V N 1.201 121.169 119.914 0.090 0.000 2.287 20 V HA -0.346 3.774 4.120 0.000 0.000 0.248 20 V C 2.545 178.648 176.094 0.015 0.000 1.053 20 V CA 2.016 64.358 62.300 0.069 0.000 1.027 20 V CB -0.774 31.101 31.823 0.086 0.000 0.646 20 V HN 0.432 nan 8.190 nan 0.000 0.447 21 K N 0.279 120.680 120.400 0.001 0.000 2.034 21 K HA -0.285 4.035 4.320 0.000 0.000 0.214 21 K C 2.036 178.633 176.600 -0.005 0.000 1.051 21 K CA 2.225 58.500 56.287 -0.021 0.000 0.931 21 K CB -0.271 32.220 32.500 -0.015 0.000 0.715 21 K HN 0.468 nan 8.250 nan 0.000 0.446 22 N N 0.813 119.523 118.700 0.018 0.000 2.120 22 N HA -0.100 4.640 4.740 0.000 0.000 0.188 22 N C 1.062 176.590 175.510 0.031 0.000 1.024 22 N CA 0.810 53.873 53.050 0.022 0.000 0.852 22 N CB -0.323 38.185 38.487 0.035 0.000 1.003 22 N HN 0.157 nan 8.380 nan 0.000 0.424 26 I N 1.509 122.077 120.570 -0.003 0.000 2.406 26 I HA 0.159 4.329 4.170 0.000 0.000 0.249 26 I C 0.179 176.307 176.117 0.018 0.000 1.122 26 I CA 1.361 62.635 61.300 -0.043 0.000 1.431 26 I CB 0.137 38.112 38.000 -0.042 0.000 1.087 26 I HN 0.117 nan 8.210 nan 0.000 0.424 27 L N 2.079 123.358 121.223 0.094 0.000 2.732 27 L HA 0.266 4.606 4.340 0.000 0.000 0.246 27 L C -1.664 175.287 176.870 0.134 0.000 1.407 27 L CA -0.929 54.000 54.840 0.149 0.000 0.861 27 L CB 0.782 42.950 42.059 0.182 0.000 1.161 27 L HN -0.079 nan 8.230 nan 0.000 0.510 28 P HA -0.090 nan 4.420 nan 0.000 0.228 28 P C 0.691 178.061 177.300 0.117 0.000 1.151 28 P CA 0.998 64.172 63.100 0.124 0.000 0.770 28 P CB 0.336 32.088 31.700 0.087 0.000 0.786 29 N N -0.447 118.308 118.700 0.093 0.000 2.214 29 N HA 0.023 4.764 4.740 0.000 0.000 0.214 29 N C -0.034 175.495 175.510 0.031 0.000 1.132 29 N CA 0.070 53.153 53.050 0.055 0.000 0.856 29 N CB 0.141 38.659 38.487 0.052 0.000 1.020 29 N HN -0.052 nan 8.380 nan 0.000 0.509 30 E N 0.545 120.778 120.200 0.055 0.000 2.216 30 E HA 0.133 4.484 4.350 0.000 0.000 0.279 30 E C -0.766 175.815 176.600 -0.031 0.000 0.997 30 E CA -0.424 55.996 56.400 0.033 0.000 0.817 30 E CB 0.991 30.739 29.700 0.080 0.000 1.096 30 E HN 0.193 nan 8.360 nan 0.000 0.393 31 D N 2.082 122.435 120.400 -0.079 0.000 2.382 31 D HA 0.280 4.920 4.640 0.000 0.000 0.245 31 D C 0.168 176.441 176.300 -0.045 0.000 1.120 31 D CA 0.198 54.108 54.000 -0.151 0.000 0.890 31 D CB 0.880 41.603 40.800 -0.129 0.000 1.201 31 D HN 0.262 nan 8.370 nan 0.000 0.433 32 I N 1.805 122.362 120.570 -0.022 0.000 2.545 32 I HA 0.363 4.533 4.170 0.000 0.000 0.292 32 I C -0.245 175.847 176.117 -0.041 0.000 1.040 32 I CA -0.770 60.563 61.300 0.055 0.000 1.068 32 I CB 2.026 40.136 38.000 0.183 0.000 1.251 32 I HN 0.057 nan 8.210 nan 0.000 0.424 33 I N 5.557 126.117 120.570 -0.018 0.000 2.389 33 I HA 0.270 4.440 4.170 0.000 0.000 0.288 33 I C -1.079 175.063 176.117 0.042 0.000 0.999 33 I CA -0.764 60.520 61.300 -0.028 0.000 1.129 33 I CB 1.531 39.599 38.000 0.114 0.000 1.288 33 I HN 0.478 nan 8.210 nan 0.000 0.444 34 Y N 7.585 127.774 120.300 -0.186 0.000 2.323 34 Y HA 0.497 5.047 4.550 0.000 0.000 0.331 34 Y C -1.492 174.487 175.900 0.133 0.000 1.092 34 Y CA -0.706 57.378 58.100 -0.026 0.000 1.150 34 Y CB 1.235 39.650 38.460 -0.074 0.000 1.200 34 Y HN 0.430 nan 8.280 nan 0.000 0.472 35 F N 4.902 124.435 119.950 -0.696 0.000 2.493 35 F HA 0.714 5.241 4.527 0.000 0.000 0.329 35 F C -0.306 174.953 175.800 -0.902 0.000 1.126 35 F CA -0.677 56.984 58.000 -0.565 0.000 0.937 35 F CB 1.624 40.413 39.000 -0.351 0.000 1.146 35 F HN 0.676 nan 8.300 nan 0.000 0.442 36 G N 3.622 111.809 108.800 -1.022 0.000 2.609 36 G HA2 0.247 4.208 3.960 0.000 0.000 0.308 36 G HA3 0.247 4.208 3.960 0.000 0.000 0.308 36 G C -1.585 173.019 174.900 -0.494 0.000 1.369 36 G CA -0.583 44.248 45.100 -0.450 0.000 0.958 36 G HN 0.551 nan 8.290 nan 0.000 0.499 37 D N 3.147 123.476 120.400 -0.117 0.000 2.845 37 D HA 0.061 4.701 4.640 0.000 0.000 0.235 37 D C 1.679 177.940 176.300 -0.065 0.000 1.158 37 D CA -0.664 53.331 54.000 -0.007 0.000 0.990 37 D CB 0.031 40.958 40.800 0.211 0.000 1.094 37 D HN 0.153 nan 8.370 nan 0.000 0.486 38 I N 0.866 121.344 120.570 -0.153 0.000 2.493 38 I HA -0.159 4.011 4.170 0.000 0.000 0.254 38 I C 2.241 178.311 176.117 -0.078 0.000 1.160 38 I CA 0.510 61.735 61.300 -0.124 0.000 1.445 38 I CB -1.452 36.367 38.000 -0.302 0.000 1.086 38 I HN 0.271 nan 8.210 nan 0.000 0.433 39 A N 0.884 123.648 122.820 -0.094 0.000 2.019 39 A HA -0.128 4.193 4.320 0.000 0.000 0.219 39 A C 2.325 179.892 177.584 -0.028 0.000 1.164 39 A CA 1.234 53.233 52.037 -0.065 0.000 0.644 39 A CB -0.306 18.646 19.000 -0.081 0.000 0.805 39 A HN 0.416 nan 8.150 nan 0.000 0.449 40 R N -0.707 119.784 120.500 -0.015 0.000 2.476 40 R HA 0.278 4.618 4.340 0.000 0.000 0.276 40 R C 0.194 176.623 176.300 0.216 0.000 0.941 40 R CA -0.080 56.033 56.100 0.023 0.000 1.088 40 R CB -0.020 30.108 30.300 -0.287 0.000 1.216 40 R HN 0.689 nan 8.270 nan 0.000 0.533 41 I N 0.879 121.568 120.570 0.197 0.000 2.836 41 I HA 0.265 4.435 4.170 0.000 0.000 0.285 41 I C -1.983 174.251 176.117 0.195 0.000 1.174 41 I CA -1.961 59.480 61.300 0.235 0.000 1.405 41 I CB -0.083 37.986 38.000 0.114 0.000 1.385 41 I HN -0.216 nan 8.210 nan 0.000 0.594 42 P HA 0.171 nan 4.420 nan 0.000 0.281 42 P C -0.589 176.943 177.300 0.386 0.000 1.249 42 P CA -0.169 63.063 63.100 0.219 0.000 0.810 42 P CB 0.802 32.585 31.700 0.139 0.000 1.008 43 Y N 0.357 120.727 120.300 0.117 0.000 2.448 43 Y HA 0.106 4.656 4.550 0.000 0.000 0.289 43 Y C 2.635 178.573 175.900 0.063 0.000 1.114 43 Y CA 1.009 59.184 58.100 0.125 0.000 1.235 43 Y CB -1.355 37.190 38.460 0.142 0.000 1.045 43 Y HN 0.481 nan 8.280 nan 0.000 0.554 44 G N -0.657 108.259 108.800 0.192 0.000 2.498 44 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 44 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 44 G C 1.336 176.277 174.900 0.068 0.000 1.119 44 G CA 1.642 46.801 45.100 0.099 0.000 0.766 44 G HN 0.444 nan 8.290 nan 0.000 0.552 45 T N -2.794 111.806 114.554 0.077 0.000 3.129 45 T HA 0.401 4.751 4.350 0.000 0.000 0.267 45 T C 0.613 175.332 174.700 0.032 0.000 1.018 45 T CA -0.495 61.634 62.100 0.048 0.000 0.903 45 T CB 0.571 69.472 68.868 0.055 0.000 1.067 45 T HN -0.067 nan 8.240 nan 0.000 0.549 46 K N 2.152 122.567 120.400 0.025 0.000 2.168 46 K HA 0.585 4.905 4.320 0.000 0.000 0.239 46 K C 0.469 177.028 176.600 -0.069 0.000 0.999 46 K CA -0.493 55.773 56.287 -0.034 0.000 0.900 46 K CB 1.529 33.985 32.500 -0.073 0.000 1.111 46 K HN 0.374 nan 8.250 nan 0.000 0.452 47 S N -0.053 115.581 115.700 -0.110 0.000 2.614 47 S HA 0.192 4.662 4.470 0.000 0.000 0.265 47 S C 1.126 175.648 174.600 -0.130 0.000 1.303 47 S CA -0.379 57.758 58.200 -0.105 0.000 1.000 47 S CB 1.062 64.198 63.200 -0.107 0.000 0.935 47 S HN 0.519 nan 8.310 nan 0.000 0.551 48 R N 0.978 121.421 120.500 -0.096 0.000 2.091 48 R HA -0.114 4.226 4.340 0.000 0.000 0.238 48 R C 2.623 178.848 176.300 -0.125 0.000 1.136 48 R CA 1.539 57.583 56.100 -0.093 0.000 0.959 48 R CB -1.077 29.184 30.300 -0.064 0.000 0.856 48 R HN 0.847 nan 8.270 nan 0.000 0.437 49 A N 0.211 122.955 122.820 -0.127 0.000 1.902 49 A HA -0.152 4.168 4.320 0.000 0.000 0.217 49 A C 2.166 179.614 177.584 -0.226 0.000 1.181 49 A CA 1.933 53.886 52.037 -0.139 0.000 0.623 49 A CB -0.708 18.226 19.000 -0.109 0.000 0.818 49 A HN 0.278 nan 8.150 nan 0.000 0.443 50 T N 0.113 114.474 114.554 -0.321 0.000 2.812 50 T HA -0.028 4.322 4.350 0.000 0.000 0.264 50 T C 1.783 175.994 174.700 -0.815 0.000 1.042 50 T CA 1.349 63.082 62.100 -0.612 0.000 1.140 50 T CB -0.368 68.115 68.868 -0.641 0.000 0.870 50 T HN 0.415 nan 8.240 nan 0.000 0.445 51 I N 1.116 121.374 120.570 -0.520 0.000 2.163 51 I HA -0.237 3.933 4.170 0.000 0.000 0.243 51 I C 2.811 178.807 176.117 -0.202 0.000 1.085 51 I CA 1.414 62.480 61.300 -0.391 0.000 1.347 51 I CB -0.380 37.520 38.000 -0.168 0.000 1.044 51 I HN 0.295 nan 8.210 nan 0.000 0.408 52 Q N 0.465 120.171 119.800 -0.156 0.000 2.084 52 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 52 Q C 2.259 178.236 176.000 -0.038 0.000 0.978 52 Q CA 1.538 57.300 55.803 -0.068 0.000 0.844 52 Q CB -0.201 28.498 28.738 -0.064 0.000 0.898 52 Q HN 0.421 nan 8.270 nan 0.000 0.426 53 K N 0.273 120.611 120.400 -0.102 0.000 2.032 53 K HA -0.177 4.143 4.320 0.000 0.000 0.209 53 K C 1.842 178.526 176.600 0.140 0.000 1.048 53 K CA 1.389 57.660 56.287 -0.025 0.000 0.927 53 K CB -0.060 32.378 32.500 -0.102 0.000 0.712 53 K HN 0.043 nan 8.250 nan 0.000 0.441 54 F N 0.899 120.810 119.950 -0.066 0.000 2.102 54 F HA -0.049 4.478 4.527 0.000 0.000 0.298 54 F C 2.583 178.432 175.800 0.083 0.000 1.105 54 F CA 0.861 58.843 58.000 -0.032 0.000 1.239 54 F CB -1.360 37.517 39.000 -0.206 0.000 0.991 54 F HN 0.150 nan 8.300 nan 0.000 0.474 55 A N 0.009 123.025 122.820 0.327 0.000 1.972 55 A HA -0.006 4.314 4.320 0.000 0.000 0.219 55 A C 2.465 180.215 177.584 0.277 0.000 1.169 55 A CA 1.702 53.977 52.037 0.396 0.000 0.635 55 A CB -1.167 17.998 19.000 0.275 0.000 0.810 55 A HN 0.284 nan 8.150 nan 0.000 0.446 56 A N -0.579 122.334 122.820 0.155 0.000 1.902 56 A HA -0.214 4.107 4.320 0.000 0.000 0.217 56 A C 2.123 179.722 177.584 0.026 0.000 1.181 56 A CA 1.649 53.738 52.037 0.087 0.000 0.623 56 A CB -0.535 18.504 19.000 0.065 0.000 0.818 56 A HN 0.661 nan 8.150 nan 0.000 0.443 57 Q N -0.976 118.846 119.800 0.038 0.000 2.050 57 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 57 Q C 2.216 178.022 176.000 -0.323 0.000 0.980 57 Q CA 1.909 57.681 55.803 -0.052 0.000 0.840 57 Q CB -0.458 28.312 28.738 0.054 0.000 0.898 57 Q HN 0.656 nan 8.270 nan 0.000 0.424 58 T N 1.124 115.466 114.554 -0.354 0.000 2.684 58 T HA -0.189 4.161 4.350 0.000 0.000 0.267 58 T C 1.944 176.177 174.700 -0.779 0.000 1.036 58 T CA 1.296 62.904 62.100 -0.821 0.000 1.148 58 T CB -0.366 67.920 68.868 -0.970 0.000 0.863 58 T HN 0.414 nan 8.240 nan 0.000 0.436 59 A N 1.784 124.362 122.820 -0.402 0.000 1.908 59 A HA -0.183 4.138 4.320 0.000 0.000 0.218 59 A C 2.260 179.685 177.584 -0.266 0.000 1.181 59 A CA 1.824 53.753 52.037 -0.181 0.000 0.627 59 A CB -0.489 18.600 19.000 0.149 0.000 0.818 59 A HN 0.489 nan 8.150 nan 0.000 0.445 60 K N -1.628 118.577 120.400 -0.325 0.000 2.057 60 K HA -0.111 4.209 4.320 0.000 0.000 0.207 60 K C 1.781 177.988 176.600 -0.655 0.000 1.049 60 K CA 1.522 57.571 56.287 -0.398 0.000 0.931 60 K CB -0.364 31.943 32.500 -0.322 0.000 0.714 60 K HN 0.512 nan 8.250 nan 0.000 0.440 61 F N 1.832 121.095 119.950 -1.145 0.000 2.126 61 F HA -0.211 4.316 4.527 0.000 0.000 0.299 61 F C 1.766 177.280 175.800 -0.477 0.000 1.096 61 F CA 1.382 58.857 58.000 -0.875 0.000 1.255 61 F CB -0.120 38.373 39.000 -0.845 0.000 0.997 61 F HN -0.087 nan 8.300 nan 0.000 0.479 62 L N -0.329 120.667 121.223 -0.379 0.000 2.056 62 L HA -0.232 4.108 4.340 0.000 0.000 0.207 62 L C 2.409 179.126 176.870 -0.255 0.000 1.078 62 L CA 0.557 55.228 54.840 -0.281 0.000 0.749 62 L CB -0.613 41.319 42.059 -0.213 0.000 0.901 62 L HN 0.174 nan 8.230 nan 0.000 0.433 63 I N -0.000 120.437 120.570 -0.221 0.000 2.286 63 I HA -0.286 3.884 4.170 0.000 0.000 0.248 63 I C 1.924 177.938 176.117 -0.171 0.000 1.115 63 I CA 1.476 62.685 61.300 -0.151 0.000 1.392 63 I CB -1.071 36.866 38.000 -0.105 0.000 1.065 63 I HN 0.261 nan 8.210 nan 0.000 0.418 64 D N 0.334 120.587 120.400 -0.245 0.000 2.350 64 D HA -0.117 4.523 4.640 0.000 0.000 0.216 64 D C 1.874 178.012 176.300 -0.270 0.000 0.968 64 D CA 0.585 54.452 54.000 -0.221 0.000 0.894 64 D CB 0.026 40.710 40.800 -0.193 0.000 0.909 64 D HN 0.355 nan 8.370 nan 0.000 0.520 65 Q N 0.158 119.759 119.800 -0.331 0.000 2.360 65 Q HA 0.058 4.398 4.340 0.000 0.000 0.202 65 Q C -0.129 175.797 176.000 -0.125 0.000 0.915 65 Q CA 0.009 55.666 55.803 -0.243 0.000 0.943 65 Q CB 0.101 28.687 28.738 -0.254 0.000 1.064 65 Q HN 0.387 nan 8.270 nan 0.000 0.511 66 E N -0.042 120.091 120.200 -0.112 0.000 2.340 66 E HA -0.141 4.209 4.350 0.000 0.000 0.240 66 E C -0.164 176.407 176.600 -0.048 0.000 1.154 66 E CA 0.373 56.732 56.400 -0.068 0.000 0.717 66 E CB -2.118 27.548 29.700 -0.056 0.000 1.250 66 E HN 0.270 nan 8.360 nan 0.000 0.386 67 V N -1.408 118.478 119.914 -0.046 0.000 2.881 67 V HA 0.188 4.308 4.120 0.000 0.000 0.303 67 V C 1.435 177.521 176.094 -0.013 0.000 1.070 67 V CA 0.501 62.789 62.300 -0.020 0.000 1.074 67 V CB 1.590 33.410 31.823 -0.006 0.000 1.012 67 V HN 0.422 nan 8.190 nan 0.000 0.482 68 K N 2.015 122.412 120.400 -0.003 0.000 2.356 68 K HA 0.669 4.989 4.320 0.000 0.000 0.195 68 K C 0.405 177.009 176.600 0.006 0.000 1.037 68 K CA 0.580 56.866 56.287 -0.003 0.000 1.014 68 K CB 0.521 33.018 32.500 -0.005 0.000 0.815 68 K HN 1.141 nan 8.250 nan 0.000 0.507 69 A N 1.015 123.846 122.820 0.019 0.000 2.608 69 A HA 0.645 4.965 4.320 0.000 0.000 0.292 69 A C -1.663 175.951 177.584 0.049 0.000 1.066 69 A CA -0.901 51.154 52.037 0.030 0.000 0.676 69 A CB 1.146 20.165 19.000 0.032 0.000 1.277 69 A HN 0.179 nan 8.150 nan 0.000 0.413 70 I N 1.298 121.904 120.570 0.061 0.000 2.545 70 I HA 0.511 4.681 4.170 0.000 0.000 0.292 70 I C -0.864 175.306 176.117 0.087 0.000 1.040 70 I CA -0.566 60.792 61.300 0.095 0.000 1.068 70 I CB 2.098 40.176 38.000 0.130 0.000 1.251 70 I HN 0.674 nan 8.210 nan 0.000 0.424 71 I N 6.811 127.446 120.570 0.107 0.000 2.362 71 I HA 0.434 4.604 4.170 0.000 0.000 0.289 71 I C -0.572 175.601 176.117 0.094 0.000 0.994 71 I CA -0.482 60.870 61.300 0.085 0.000 1.158 71 I CB 0.983 39.037 38.000 0.089 0.000 1.315 71 I HN 0.440 nan 8.210 nan 0.000 0.451 72 I N 8.605 129.182 120.570 0.012 0.000 2.389 72 I HA 0.166 4.336 4.170 0.000 0.000 0.295 72 I C 1.366 177.473 176.117 -0.016 0.000 1.117 72 I CA 0.051 61.305 61.300 -0.076 0.000 1.317 72 I CB 1.194 39.043 38.000 -0.252 0.000 1.431 72 I HN 0.774 nan 8.210 nan 0.000 0.521 73 A N 5.168 128.019 122.820 0.052 0.000 2.016 73 A HA -0.087 4.234 4.320 0.000 0.000 0.217 73 A C 1.198 178.804 177.584 0.038 0.000 1.162 73 A CA 0.314 52.393 52.037 0.069 0.000 0.662 73 A CB -0.126 18.954 19.000 0.132 0.000 0.812 73 A HN 0.723 nan 8.150 nan 0.000 0.450 74 C N 0.940 120.246 119.300 0.009 0.000 2.415 74 C HA 0.329 4.789 4.460 0.000 0.000 0.369 74 C C 1.490 176.467 174.990 -0.023 0.000 1.279 74 C CA -0.767 58.249 59.018 -0.004 0.000 1.886 74 C CB -0.831 26.900 27.740 -0.015 0.000 2.468 74 C HN 0.579 nan 8.230 nan 0.000 0.553 75 N N 2.673 121.372 118.700 -0.002 0.000 2.244 75 N HA -0.105 4.635 4.740 0.000 0.000 0.183 75 N C 1.544 177.054 175.510 0.001 0.000 1.016 75 N CA 1.712 54.769 53.050 0.012 0.000 0.866 75 N CB 0.025 38.558 38.487 0.077 0.000 0.980 75 N HN 0.770 nan 8.380 nan 0.000 0.430 76 T N 1.875 116.439 114.554 0.018 0.000 2.737 76 T HA 0.035 4.385 4.350 0.000 0.000 0.265 76 T C 2.158 176.886 174.700 0.047 0.000 1.038 76 T CA 0.588 62.717 62.100 0.049 0.000 1.144 76 T CB -0.051 68.877 68.868 0.099 0.000 0.866 76 T HN 0.159 nan 8.240 nan 0.000 0.434 77 I N 1.136 121.731 120.570 0.042 0.000 2.252 77 I HA -0.153 4.017 4.170 0.000 0.000 0.245 77 I C 2.680 178.736 176.117 -0.101 0.000 1.102 77 I CA 0.868 62.163 61.300 -0.009 0.000 1.385 77 I CB -0.367 37.578 38.000 -0.092 0.000 1.064 77 I HN 0.169 nan 8.210 nan 0.000 0.414 78 S N 0.801 116.430 115.700 -0.119 0.000 2.383 78 S HA -0.182 4.288 4.470 0.000 0.000 0.229 78 S C 2.245 176.767 174.600 -0.130 0.000 1.030 78 S CA 1.403 59.518 58.200 -0.141 0.000 1.002 78 S CB -0.346 62.770 63.200 -0.140 0.000 0.829 78 S HN 0.555 nan 8.310 nan 0.000 0.467 79 A N 0.530 123.287 122.820 -0.105 0.000 1.930 79 A HA 0.075 4.395 4.320 0.000 0.000 0.217 79 A C 1.964 179.505 177.584 -0.072 0.000 1.175 79 A CA 1.154 53.132 52.037 -0.099 0.000 0.627 79 A CB -0.314 18.655 19.000 -0.053 0.000 0.815 79 A HN 0.519 nan 8.150 nan 0.000 0.443 80 I N -2.864 117.674 120.570 -0.055 0.000 4.124 80 I HA 0.182 4.352 4.170 0.000 0.000 0.311 80 I C 1.708 177.795 176.117 -0.048 0.000 1.259 80 I CA 0.819 62.092 61.300 -0.044 0.000 1.315 80 I CB 0.604 38.586 38.000 -0.029 0.000 1.223 80 I HN 0.237 nan 8.210 nan 0.000 0.441 81 A N 0.009 122.795 122.820 -0.057 0.000 2.609 81 A HA 0.168 4.488 4.320 0.000 0.000 0.286 81 A C 1.732 179.265 177.584 -0.085 0.000 1.138 81 A CA -0.295 51.709 52.037 -0.056 0.000 0.960 81 A CB -0.054 18.930 19.000 -0.027 0.000 1.208 81 A HN 0.118 nan 8.150 nan 0.000 0.541 82 K N 0.521 120.862 120.400 -0.098 0.000 2.057 82 K HA -0.190 4.130 4.320 0.000 0.000 0.207 82 K C 0.892 177.447 176.600 -0.075 0.000 1.049 82 K CA 1.959 58.180 56.287 -0.111 0.000 0.931 82 K CB -0.057 32.380 32.500 -0.106 0.000 0.714 82 K HN 0.330 nan 8.250 nan 0.000 0.440 83 D N 0.902 121.268 120.400 -0.056 0.000 2.117 83 D HA -0.133 4.508 4.640 0.000 0.000 0.198 83 D C 1.970 178.254 176.300 -0.025 0.000 0.982 83 D CA 0.761 54.738 54.000 -0.037 0.000 0.828 83 D CB -0.080 40.701 40.800 -0.032 0.000 0.967 83 D HN 0.181 nan 8.370 nan 0.000 0.464 84 I N 0.871 121.428 120.570 -0.023 0.000 2.151 84 I HA -0.230 3.940 4.170 0.000 0.000 0.243 84 I C 2.473 178.596 176.117 0.010 0.000 1.080 84 I CA 0.866 62.164 61.300 -0.004 0.000 1.339 84 I CB -0.977 37.024 38.000 0.002 0.000 1.039 84 I HN -0.059 nan 8.210 nan 0.000 0.409 85 V N 0.517 120.430 119.914 -0.001 0.000 2.295 85 V HA -0.279 3.841 4.120 0.000 0.000 0.246 85 V C 2.526 178.635 176.094 0.024 0.000 1.049 85 V CA 1.650 63.969 62.300 0.032 0.000 1.024 85 V CB -0.756 31.031 31.823 -0.060 0.000 0.648 85 V HN 0.468 nan 8.190 nan 0.000 0.447 86 Q N -0.439 119.357 119.800 -0.007 0.000 2.167 86 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 86 Q C 2.262 178.263 176.000 0.001 0.000 0.970 86 Q CA 1.584 57.384 55.803 -0.005 0.000 0.855 86 Q CB -0.150 28.578 28.738 -0.018 0.000 0.911 86 Q HN 0.698 nan 8.270 nan 0.000 0.438 87 E N 0.361 120.561 120.200 -0.000 0.000 2.150 87 E HA -0.141 4.209 4.350 0.000 0.000 0.193 87 E C 1.837 178.440 176.600 0.005 0.000 0.985 87 E CA 0.750 57.151 56.400 0.000 0.000 0.814 87 E CB 0.049 29.749 29.700 -0.001 0.000 0.752 87 E HN 0.366 nan 8.360 nan 0.000 0.466 88 I N 0.851 121.428 120.570 0.012 0.000 2.406 88 I HA -0.107 4.063 4.170 0.000 0.000 0.249 88 I C 1.614 177.733 176.117 0.004 0.000 1.122 88 I CA 0.269 61.575 61.300 0.010 0.000 1.431 88 I CB 0.020 38.029 38.000 0.016 0.000 1.087 88 I HN -0.053 nan 8.210 nan 0.000 0.424 89 A N 1.878 124.707 122.820 0.014 0.000 2.900 89 A HA 0.060 4.380 4.320 0.000 0.000 0.246 89 A C 0.221 177.806 177.584 0.001 0.000 1.725 89 A CA -0.046 51.997 52.037 0.010 0.000 1.400 89 A CB -1.192 17.824 19.000 0.027 0.000 0.973 89 A HN 0.237 nan 8.150 nan 0.000 0.635 90 K N 0.307 120.705 120.400 -0.004 0.000 2.412 90 K HA 0.374 4.695 4.320 0.000 0.000 0.281 90 K C 1.113 177.708 176.600 -0.007 0.000 1.027 90 K CA 0.626 56.910 56.287 -0.005 0.000 0.989 90 K CB 0.406 32.902 32.500 -0.006 0.000 0.935 90 K HN 0.954 nan 8.250 nan 0.000 0.475 91 A N 2.457 125.273 122.820 -0.007 0.000 3.413 91 A HA -0.215 4.105 4.320 0.000 0.000 0.268 91 A C 0.147 177.727 177.584 -0.007 0.000 1.128 91 A CA 0.943 52.975 52.037 -0.008 0.000 1.062 91 A CB -2.170 16.823 19.000 -0.011 0.000 1.121 91 A HN 0.644 nan 8.150 nan 0.000 0.895 92 I N 1.409 121.977 120.570 -0.003 0.000 2.362 92 I HA 0.384 4.554 4.170 0.000 0.000 0.289 92 I C -2.230 173.891 176.117 0.006 0.000 0.994 92 I CA -2.523 58.778 61.300 0.001 0.000 1.158 92 I CB 1.877 39.878 38.000 0.002 0.000 1.315 92 I HN 0.022 nan 8.210 nan 0.000 0.451 93 P HA 0.132 nan 4.420 nan 0.000 0.275 93 P C -0.788 176.522 177.300 0.017 0.000 1.227 93 P CA -0.146 62.959 63.100 0.008 0.000 0.781 93 P CB 1.336 33.040 31.700 0.007 0.000 0.906 94 V N 4.720 124.641 119.914 0.011 0.000 2.443 94 V HA 0.281 4.401 4.120 0.000 0.000 0.293 94 V C 0.315 176.410 176.094 0.001 0.000 1.021 94 V CA -0.647 61.660 62.300 0.012 0.000 0.848 94 V CB 1.573 33.397 31.823 0.001 0.000 0.998 94 V HN 0.408 nan 8.190 nan 0.000 0.424 95 I N 5.313 125.890 120.570 0.011 0.000 2.428 95 I HA 0.495 4.665 4.170 0.000 0.000 0.296 95 I C -0.058 176.053 176.117 -0.009 0.000 0.985 95 I CA -0.037 61.267 61.300 0.008 0.000 1.260 95 I CB 1.828 39.846 38.000 0.029 0.000 1.389 95 I HN 0.793 nan 8.210 nan 0.000 0.484 96 D N 4.934 125.319 120.400 -0.025 0.000 2.527 96 D HA 0.205 4.845 4.640 0.000 0.000 0.233 96 D C 0.688 176.968 176.300 -0.033 0.000 1.063 96 D CA -0.528 53.443 54.000 -0.048 0.000 0.880 96 D CB 2.619 43.365 40.800 -0.089 0.000 1.457 96 D HN 0.270 nan 8.370 nan 0.000 0.475 97 V N -0.234 119.663 119.914 -0.028 0.000 2.759 97 V HA -0.119 4.001 4.120 0.000 0.000 0.256 97 V C 2.241 178.333 176.094 -0.003 0.000 1.080 97 V CA 0.779 63.084 62.300 0.009 0.000 1.101 97 V CB -0.930 30.915 31.823 0.036 0.000 0.698 97 V HN 0.605 nan 8.190 nan 0.000 0.477 98 I N 1.048 121.546 120.570 -0.120 0.000 2.202 98 I HA -0.187 3.984 4.170 0.000 0.000 0.242 98 I C 2.769 178.791 176.117 -0.158 0.000 1.091 98 I CA 1.977 63.092 61.300 -0.308 0.000 1.368 98 I CB -0.872 36.773 38.000 -0.591 0.000 1.058 98 I HN 0.279 nan 8.210 nan 0.000 0.410 99 T N 1.063 115.554 114.554 -0.106 0.000 2.699 99 T HA -0.229 4.121 4.350 0.000 0.000 0.268 99 T C 2.050 176.750 174.700 0.000 0.000 1.036 99 T CA 1.651 63.722 62.100 -0.048 0.000 1.147 99 T CB -0.346 68.499 68.868 -0.039 0.000 0.862 99 T HN 0.501 nan 8.240 nan 0.000 0.446 100 A N 1.342 124.172 122.820 0.016 0.000 1.877 100 A HA 0.099 4.419 4.320 0.000 0.000 0.216 100 A C 2.662 180.290 177.584 0.073 0.000 1.186 100 A CA 1.942 54.005 52.037 0.044 0.000 0.620 100 A CB -1.421 17.608 19.000 0.048 0.000 0.822 100 A HN 0.517 nan 8.150 nan 0.000 0.443 101 G N -0.590 108.283 108.800 0.122 0.000 2.446 101 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 101 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 101 G C 1.512 176.513 174.900 0.168 0.000 1.168 101 G CA 1.276 46.492 45.100 0.194 0.000 0.771 101 G HN 0.331 nan 8.290 nan 0.000 0.551 102 V N 1.907 121.911 119.914 0.150 0.000 2.407 102 V HA -0.206 3.914 4.120 0.000 0.000 0.248 102 V C 3.223 179.355 176.094 0.063 0.000 1.055 102 V CA 2.300 64.661 62.300 0.101 0.000 1.049 102 V CB -0.487 31.362 31.823 0.044 0.000 0.662 102 V HN 0.632 nan 8.190 nan 0.000 0.455 103 S N -0.350 115.381 115.700 0.052 0.000 2.469 103 S HA -0.058 4.412 4.470 0.000 0.000 0.238 103 S C 1.676 176.300 174.600 0.041 0.000 0.998 103 S CA 1.251 59.475 58.200 0.040 0.000 0.957 103 S CB -0.449 62.772 63.200 0.035 0.000 0.764 103 S HN 0.576 nan 8.310 nan 0.000 0.514 104 L N 1.095 122.346 121.223 0.048 0.000 2.585 104 L HA 0.270 4.611 4.340 0.000 0.000 0.226 104 L C 1.686 178.577 176.870 0.035 0.000 1.113 104 L CA 0.262 55.126 54.840 0.039 0.000 0.876 104 L CB 0.533 42.616 42.059 0.040 0.000 1.072 104 L HN 0.468 nan 8.230 nan 0.000 0.468 105 V N -5.296 114.643 119.914 0.041 0.000 3.398 105 V HA 0.128 4.248 4.120 0.000 0.000 0.298 105 V C 1.226 177.343 176.094 0.038 0.000 1.496 105 V CA 0.263 62.585 62.300 0.036 0.000 1.044 105 V CB 0.167 32.011 31.823 0.035 0.000 0.880 105 V HN 0.297 nan 8.190 nan 0.000 0.443 106 D N 2.043 122.467 120.400 0.039 0.000 2.378 106 D HA -0.158 4.483 4.640 0.000 0.000 0.227 106 D C 1.407 177.729 176.300 0.037 0.000 1.012 106 D CA 1.190 55.214 54.000 0.040 0.000 0.905 106 D CB -0.751 40.072 40.800 0.038 0.000 0.895 106 D HN 0.671 nan 8.370 nan 0.000 0.532 107 N N 0.583 119.303 118.700 0.033 0.000 2.398 107 N HA -0.020 4.720 4.740 0.000 0.000 0.188 107 N C 0.458 175.987 175.510 0.033 0.000 1.122 107 N CA -0.003 53.065 53.050 0.030 0.000 0.866 107 N CB 0.198 38.700 38.487 0.026 0.000 0.970 107 N HN 0.265 nan 8.380 nan 0.000 0.462 108 L N 0.193 121.439 121.223 0.037 0.000 2.416 108 L HA 0.315 4.655 4.340 0.000 0.000 0.263 108 L C 0.866 177.765 176.870 0.048 0.000 1.065 108 L CA -0.616 54.248 54.840 0.040 0.000 0.798 108 L CB 0.730 42.813 42.059 0.039 0.000 1.267 108 L HN -0.102 nan 8.230 nan 0.000 0.467 109 N N -1.796 116.936 118.700 0.053 0.000 2.463 109 N HA 0.079 4.819 4.740 0.000 0.000 0.183 109 N C -0.802 174.757 175.510 0.082 0.000 1.064 109 N CA 0.229 53.317 53.050 0.063 0.000 0.879 109 N CB 0.768 39.289 38.487 0.057 0.000 1.148 109 N HN 0.514 nan 8.380 nan 0.000 0.451 110 T N 0.914 115.524 114.554 0.092 0.000 2.937 110 T HA 0.488 4.838 4.350 0.000 0.000 0.297 110 T C -1.138 173.639 174.700 0.128 0.000 0.991 110 T CA -0.500 61.683 62.100 0.139 0.000 0.990 110 T CB 2.473 71.448 68.868 0.177 0.000 0.991 110 T HN -0.300 nan 8.240 nan 0.000 0.440 111 V N 2.108 122.105 119.914 0.139 0.000 2.709 111 V HA 0.855 4.975 4.120 0.000 0.000 0.308 111 V C 0.509 176.691 176.094 0.146 0.000 1.062 111 V CA -0.764 61.590 62.300 0.090 0.000 0.901 111 V CB 2.235 34.083 31.823 0.042 0.000 1.003 111 V HN 1.033 nan 8.190 nan 0.000 0.425 112 G N 2.368 111.204 108.800 0.061 0.000 2.410 112 G HA2 0.671 4.631 3.960 0.000 0.000 0.330 112 G HA3 0.671 4.631 3.960 0.000 0.000 0.330 112 G C -1.271 173.599 174.900 -0.051 0.000 1.142 112 G CA -0.544 44.592 45.100 0.061 0.000 0.902 112 G HN 0.596 nan 8.290 nan 0.000 0.491 113 V N 2.108 122.072 119.914 0.082 0.000 2.577 113 V HA 0.509 4.629 4.120 0.000 0.000 0.303 113 V C -0.121 176.045 176.094 0.120 0.000 1.042 113 V CA -0.619 61.655 62.300 -0.043 0.000 0.872 113 V CB 1.395 33.136 31.823 -0.137 0.000 0.998 113 V HN 0.823 nan 8.190 nan 0.000 0.423 114 I N 2.074 122.688 120.570 0.073 0.000 2.530 114 I HA 1.082 5.252 4.170 0.000 0.000 0.297 114 I C -0.129 176.137 176.117 0.248 0.000 1.011 114 I CA -0.556 60.864 61.300 0.201 0.000 1.107 114 I CB 2.037 40.183 38.000 0.244 0.000 1.285 114 I HN 0.755 nan 8.210 nan 0.000 0.436 115 A N 2.831 125.803 122.820 0.253 0.000 2.467 115 A HA 0.691 5.011 4.320 0.000 0.000 0.301 115 A C -0.255 177.410 177.584 0.135 0.000 1.126 115 A CA -0.197 51.938 52.037 0.164 0.000 0.632 115 A CB 0.631 19.685 19.000 0.090 0.000 1.331 115 A HN 0.960 nan 8.150 nan 0.000 0.482 116 T N -1.110 113.481 114.554 0.063 0.000 2.795 116 T HA 0.394 4.744 4.350 0.000 0.000 0.314 116 T C -1.790 172.913 174.700 0.005 0.000 1.069 116 T CA -0.189 61.934 62.100 0.039 0.000 1.071 116 T CB 0.297 69.180 68.868 0.026 0.000 0.988 116 T HN 0.241 nan 8.240 nan 0.000 0.543 117 P HA -0.093 nan 4.420 nan 0.000 0.216 117 P C 1.718 179.013 177.300 -0.007 0.000 1.153 117 P CA 1.728 64.810 63.100 -0.029 0.000 0.858 117 P CB -0.325 31.358 31.700 -0.029 0.000 0.789 118 A N -1.114 121.711 122.820 0.009 0.000 1.877 118 A HA -0.188 4.132 4.320 0.000 0.000 0.216 118 A C 2.261 179.856 177.584 0.018 0.000 1.186 118 A CA 2.464 54.508 52.037 0.012 0.000 0.620 118 A CB -1.870 17.145 19.000 0.025 0.000 0.822 118 A HN 0.150 nan 8.150 nan 0.000 0.443 119 T N 0.489 115.064 114.554 0.035 0.000 2.708 119 T HA -0.107 4.243 4.350 0.000 0.000 0.266 119 T C 1.802 176.543 174.700 0.068 0.000 1.037 119 T CA 1.492 63.626 62.100 0.058 0.000 1.146 119 T CB -0.280 68.644 68.868 0.094 0.000 0.865 119 T HN 0.298 nan 8.240 nan 0.000 0.435 120 I N 2.163 122.764 120.570 0.051 0.000 2.202 120 I HA -0.094 4.076 4.170 0.000 0.000 0.242 120 I C 2.125 178.253 176.117 0.018 0.000 1.091 120 I CA 1.164 62.488 61.300 0.040 0.000 1.368 120 I CB -1.328 36.673 38.000 0.001 0.000 1.058 120 I HN 0.223 nan 8.210 nan 0.000 0.410 121 N N 1.049 119.750 118.700 0.002 0.000 2.289 121 N HA -0.141 4.599 4.740 0.000 0.000 0.184 121 N C 1.991 177.501 175.510 -0.001 0.000 1.016 121 N CA 1.543 54.589 53.050 -0.006 0.000 0.872 121 N CB -0.347 38.132 38.487 -0.014 0.000 0.973 121 N HN 0.451 nan 8.380 nan 0.000 0.433 122 S N 0.388 116.090 115.700 0.004 0.000 2.474 122 S HA -0.102 4.368 4.470 0.000 0.000 0.235 122 S C 1.009 175.611 174.600 0.003 0.000 0.997 122 S CA 0.892 59.090 58.200 -0.003 0.000 0.949 122 S CB -0.274 62.921 63.200 -0.009 0.000 0.766 122 S HN 0.320 nan 8.310 nan 0.000 0.517 123 N N 0.072 118.783 118.700 0.019 0.000 2.828 123 N HA -0.234 4.506 4.740 0.000 0.000 0.248 123 N C 0.801 176.323 175.510 0.020 0.000 1.044 123 N CA 1.059 54.126 53.050 0.028 0.000 0.851 123 N CB -1.704 36.797 38.487 0.024 0.000 1.136 123 N HN 0.623 nan 8.380 nan 0.000 0.572 124 A N -0.886 121.935 122.820 0.001 0.000 1.902 124 A HA -0.117 4.203 4.320 0.000 0.000 0.217 124 A C 1.850 179.382 177.584 -0.087 0.000 1.181 124 A CA 1.731 53.731 52.037 -0.062 0.000 0.623 124 A CB -0.730 18.198 19.000 -0.120 0.000 0.818 124 A HN 0.498 nan 8.150 nan 0.000 0.443 125 Y N -0.143 120.134 120.300 -0.038 0.000 2.145 125 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 125 Y C 2.949 178.784 175.900 -0.109 0.000 1.145 125 Y CA 1.184 59.252 58.100 -0.053 0.000 1.148 125 Y CB -0.532 37.910 38.460 -0.029 0.000 0.981 125 Y HN 0.331 nan 8.280 nan 0.000 0.507 126 A N -0.398 122.442 122.820 0.033 0.000 1.877 126 A HA -0.205 4.115 4.320 0.000 0.000 0.216 126 A C 2.192 179.628 177.584 -0.247 0.000 1.186 126 A CA 1.725 53.651 52.037 -0.185 0.000 0.620 126 A CB -1.181 17.764 19.000 -0.091 0.000 0.822 126 A HN 0.443 nan 8.150 nan 0.000 0.443 127 L N -0.528 120.664 121.223 -0.053 0.000 2.012 127 L HA -0.221 4.119 4.340 0.000 0.000 0.210 127 L C 2.466 179.328 176.870 -0.014 0.000 1.073 127 L CA 2.277 57.122 54.840 0.009 0.000 0.748 127 L CB -0.525 41.538 42.059 0.007 0.000 0.891 127 L HN 0.375 nan 8.230 nan 0.000 0.431 128 Q N -0.514 119.252 119.800 -0.056 0.000 2.123 128 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 128 Q C 2.398 178.379 176.000 -0.032 0.000 0.966 128 Q CA 1.797 57.568 55.803 -0.053 0.000 0.845 128 Q CB -0.250 28.424 28.738 -0.107 0.000 0.907 128 Q HN 0.609 nan 8.270 nan 0.000 0.439 129 I N 0.078 120.611 120.570 -0.062 0.000 2.163 129 I HA -0.304 3.866 4.170 0.000 0.000 0.243 129 I C 1.897 178.014 176.117 -0.001 0.000 1.085 129 I CA 1.410 62.675 61.300 -0.058 0.000 1.347 129 I CB -0.358 37.569 38.000 -0.122 0.000 1.044 129 I HN 0.310 nan 8.210 nan 0.000 0.408 130 H N 0.287 119.370 119.070 0.021 0.000 2.524 130 H HA -0.060 4.496 4.556 0.000 0.000 0.282 130 H C 2.065 177.397 175.328 0.006 0.000 1.016 130 H CA 0.410 56.464 56.048 0.010 0.000 1.270 130 H CB 0.136 29.901 29.762 0.004 0.000 1.394 130 H HN 0.268 nan 8.280 nan 0.000 0.568 131 K N 0.578 121.042 120.400 0.106 0.000 2.057 131 K HA -0.114 4.206 4.320 0.000 0.000 0.207 131 K C 1.812 178.442 176.600 0.051 0.000 1.049 131 K CA 0.949 57.271 56.287 0.058 0.000 0.931 131 K CB 0.211 32.727 32.500 0.027 0.000 0.714 131 K HN 0.119 nan 8.250 nan 0.000 0.440 132 K N 0.369 120.800 120.400 0.052 0.000 2.021 132 K HA -0.012 4.308 4.320 0.000 0.000 0.205 132 K C 0.798 177.431 176.600 0.054 0.000 1.047 132 K CA 0.845 57.158 56.287 0.044 0.000 0.943 132 K CB -0.258 32.265 32.500 0.038 0.000 0.725 132 K HN 0.021 nan 8.250 nan 0.000 0.439 133 N N 0.265 119.013 118.700 0.081 0.000 2.581 133 N HA 0.149 4.889 4.740 0.000 0.000 0.279 133 N C -2.452 173.141 175.510 0.139 0.000 1.124 133 N CA -1.707 51.394 53.050 0.086 0.000 0.833 133 N CB 1.718 40.249 38.487 0.074 0.000 1.338 133 N HN -0.210 nan 8.380 nan 0.000 0.533 134 P HA -0.011 nan 4.420 nan 0.000 0.226 134 P C 0.218 177.454 177.300 -0.106 0.000 1.153 134 P CA 0.809 63.894 63.100 -0.024 0.000 0.777 134 P CB 0.530 32.196 31.700 -0.058 0.000 0.794 135 N N -0.227 118.472 118.700 -0.002 0.000 2.412 135 N HA 0.086 4.826 4.740 0.000 0.000 0.184 135 N C 0.865 176.404 175.510 0.049 0.000 1.101 135 N CA 0.061 53.108 53.050 -0.006 0.000 0.881 135 N CB 0.141 38.631 38.487 0.005 0.000 0.969 135 N HN 0.282 nan 8.380 nan 0.000 0.459 136 I N 1.916 122.563 120.570 0.129 0.000 2.556 136 I HA -0.030 4.140 4.170 0.000 0.000 0.284 136 I C 0.462 176.684 176.117 0.176 0.000 1.114 136 I CA 0.159 61.544 61.300 0.141 0.000 1.418 136 I CB 0.474 38.553 38.000 0.132 0.000 1.394 136 I HN -0.171 nan 8.210 nan 0.000 0.552 137 E N 5.605 125.859 120.200 0.091 0.000 2.180 137 E HA 0.277 4.627 4.350 0.000 0.000 0.283 137 E C -1.030 175.530 176.600 -0.066 0.000 1.061 137 E CA -0.343 56.054 56.400 -0.004 0.000 0.861 137 E CB 1.306 31.016 29.700 0.016 0.000 1.056 137 E HN 0.290 nan 8.360 nan 0.000 0.407 138 V N 4.793 124.617 119.914 -0.150 0.000 2.384 138 V HA 0.237 4.357 4.120 0.000 0.000 0.287 138 V C -0.993 174.952 176.094 -0.249 0.000 1.020 138 V CA -0.802 61.427 62.300 -0.119 0.000 0.850 138 V CB 0.394 32.145 31.823 -0.118 0.000 0.987 138 V HN 0.555 nan 8.190 nan 0.000 0.436 139 Y N 2.099 122.528 120.300 0.214 0.000 2.328 139 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 139 Y C 0.603 176.755 175.900 0.421 0.000 0.966 139 Y CA -0.367 57.928 58.100 0.327 0.000 1.136 139 Y CB 2.145 40.816 38.460 0.352 0.000 1.170 139 Y HN 0.577 nan 8.280 nan 0.000 0.470 140 S N 2.947 118.892 115.700 0.408 0.000 2.500 140 S HA 0.512 4.982 4.470 0.000 0.000 0.301 140 S C -1.197 173.400 174.600 -0.005 0.000 1.092 140 S CA -0.936 57.405 58.200 0.236 0.000 1.030 140 S CB 1.372 64.642 63.200 0.117 0.000 1.031 140 S HN 0.625 nan 8.310 nan 0.000 0.483 141 N N 2.433 121.134 118.700 0.003 0.000 2.397 141 N HA 0.506 5.246 4.740 0.000 0.000 0.291 141 N C -3.085 172.340 175.510 -0.141 0.000 1.065 141 N CA -1.517 51.379 53.050 -0.257 0.000 0.884 141 N CB 2.163 40.356 38.487 -0.490 0.000 1.551 141 N HN 0.217 nan 8.380 nan 0.000 0.487 142 P HA 0.218 nan 4.420 nan 0.000 0.275 142 P C -0.552 176.402 177.300 -0.578 0.000 1.228 142 P CA -0.257 62.694 63.100 -0.248 0.000 0.786 142 P CB 0.783 32.366 31.700 -0.195 0.000 0.927 143 C N 2.617 121.495 119.300 -0.702 0.000 3.075 143 C HA 0.311 4.771 4.460 0.000 0.000 0.262 143 C C 2.124 176.514 174.990 -1.000 0.000 1.371 143 C CA 0.027 58.069 59.018 -1.627 0.000 1.594 143 C CB -0.622 26.183 27.740 -1.559 0.000 1.849 143 C HN 0.729 nan 8.230 nan 0.000 0.475 144 G N 1.170 109.576 108.800 -0.658 0.000 2.469 144 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 144 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 144 G C 1.416 176.321 174.900 0.008 0.000 1.136 144 G CA 0.921 45.921 45.100 -0.167 0.000 0.759 144 G HN 0.570 nan 8.290 nan 0.000 0.562 145 L N -0.412 120.887 121.223 0.127 0.000 2.395 145 L HA 0.301 4.641 4.340 0.000 0.000 0.218 145 L C 2.231 179.290 176.870 0.314 0.000 1.130 145 L CA 0.559 55.528 54.840 0.215 0.000 0.826 145 L CB -0.507 41.688 42.059 0.226 0.000 0.941 145 L HN 0.101 nan 8.230 nan 0.000 0.451 146 F N -0.852 119.186 119.950 0.147 0.000 2.095 146 F HA -0.209 4.318 4.527 0.000 0.000 0.298 146 F C 2.555 178.482 175.800 0.212 0.000 1.104 146 F CA 1.382 59.460 58.000 0.130 0.000 1.232 146 F CB -1.348 37.609 39.000 -0.071 0.000 0.987 146 F HN -0.091 nan 8.300 nan 0.000 0.475 147 V N 0.062 120.202 119.914 0.376 0.000 2.255 147 V HA -0.250 3.870 4.120 0.000 0.000 0.247 147 V C 1.519 177.760 176.094 0.245 0.000 1.051 147 V CA 1.511 63.912 62.300 0.169 0.000 1.018 147 V CB -1.030 30.741 31.823 -0.087 0.000 0.641 147 V HN 0.411 nan 8.190 nan 0.000 0.445 151 E N 1.838 122.244 120.200 0.344 0.000 2.204 151 E HA -0.159 4.191 4.350 0.000 0.000 0.195 151 E C 1.008 177.727 176.600 0.199 0.000 0.990 151 E CA 0.945 57.519 56.400 0.289 0.000 0.821 151 E CB 0.156 30.043 29.700 0.312 0.000 0.750 151 E HN 0.346 nan 8.360 nan 0.000 0.477 152 E N -0.615 119.723 120.200 0.230 0.000 2.489 152 E HA 0.018 4.368 4.350 0.000 0.000 0.193 152 E C 1.099 177.728 176.600 0.047 0.000 1.057 152 E CA 0.535 57.058 56.400 0.205 0.000 0.866 152 E CB 0.859 30.778 29.700 0.365 0.000 0.916 152 E HN 0.387 nan 8.360 nan 0.000 0.500 153 G N 1.188 110.004 108.800 0.027 0.000 2.157 153 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 153 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 153 G C 0.009 174.769 174.900 -0.234 0.000 0.982 153 G CA -0.273 44.743 45.100 -0.139 0.000 0.650 153 G HN 0.205 nan 8.290 nan 0.000 0.527 154 F N 1.293 121.256 119.950 0.021 0.000 2.509 154 F HA 0.452 4.979 4.527 0.000 0.000 0.350 154 F C 1.513 177.309 175.800 -0.007 0.000 1.220 154 F CA 0.300 58.308 58.000 0.014 0.000 1.151 154 F CB 1.090 40.110 39.000 0.034 0.000 1.379 154 F HN 0.203 nan 8.300 nan 0.000 0.610 155 V N -0.911 119.042 119.914 0.065 0.000 3.432 155 V HA 0.425 4.545 4.120 0.000 0.000 0.298 155 V C 0.225 176.311 176.094 -0.013 0.000 1.464 155 V CA 0.322 62.621 62.300 -0.001 0.000 1.046 155 V CB -0.502 31.280 31.823 -0.067 0.000 0.887 155 V HN 0.529 nan 8.190 nan 0.000 0.441 156 S N -1.550 114.163 115.700 0.022 0.000 2.615 156 S HA 0.828 5.298 4.470 0.000 0.000 0.268 156 S C -0.085 174.552 174.600 0.062 0.000 1.146 156 S CA 0.248 58.459 58.200 0.019 0.000 0.818 156 S CB 1.217 64.413 63.200 -0.007 0.000 1.111 156 S HN 2.171 nan 8.310 nan 0.000 0.465 157 G N 0.536 109.374 108.800 0.064 0.000 2.610 157 G HA2 -0.105 3.855 3.960 0.000 0.000 0.304 157 G HA3 -0.105 3.855 3.960 0.000 0.000 0.304 157 G C 0.195 175.187 174.900 0.155 0.000 1.309 157 G CA 0.251 45.411 45.100 0.101 0.000 0.906 157 G HN 1.338 nan 8.290 nan 0.000 0.521 158 H N -0.459 118.639 119.070 0.046 0.000 2.353 158 H HA 0.001 4.557 4.556 0.000 0.000 0.300 158 H C 2.788 178.137 175.328 0.035 0.000 1.090 158 H CA 1.571 57.640 56.048 0.035 0.000 1.327 158 H CB 0.007 29.788 29.762 0.031 0.000 1.383 158 H HN 0.409 nan 8.280 nan 0.000 0.508 159 I N 0.056 120.660 120.570 0.057 0.000 2.142 159 I HA -0.279 3.891 4.170 0.000 0.000 0.240 159 I C 2.516 178.628 176.117 -0.008 0.000 1.078 159 I CA 0.970 62.237 61.300 -0.055 0.000 1.343 159 I CB -0.171 37.792 38.000 -0.061 0.000 1.046 159 I HN 0.123 nan 8.210 nan 0.000 0.405 160 V N 0.679 120.632 119.914 0.064 0.000 2.332 160 V HA -0.312 3.809 4.120 0.000 0.000 0.248 160 V C 2.349 178.485 176.094 0.069 0.000 1.055 160 V CA 2.051 64.389 62.300 0.064 0.000 1.038 160 V CB -0.754 31.097 31.823 0.047 0.000 0.651 160 V HN 0.452 nan 8.190 nan 0.000 0.450 161 E N -0.100 120.147 120.200 0.078 0.000 2.077 161 E HA -0.192 4.158 4.350 0.000 0.000 0.193 161 E C 2.239 178.887 176.600 0.079 0.000 0.989 161 E CA 1.267 57.723 56.400 0.093 0.000 0.800 161 E CB -0.205 29.568 29.700 0.123 0.000 0.746 161 E HN 0.516 nan 8.360 nan 0.000 0.452 162 L N 0.405 121.645 121.223 0.027 0.000 2.056 162 L HA -0.162 4.178 4.340 0.000 0.000 0.207 162 L C 2.465 179.306 176.870 -0.048 0.000 1.078 162 L CA 0.692 55.514 54.840 -0.031 0.000 0.749 162 L CB -0.357 41.618 42.059 -0.140 0.000 0.901 162 L HN 0.059 nan 8.230 nan 0.000 0.433 163 V N 0.112 120.008 119.914 -0.031 0.000 2.343 163 V HA -0.272 3.848 4.120 0.000 0.000 0.247 163 V C 2.765 178.860 176.094 0.001 0.000 1.051 163 V CA 1.756 64.013 62.300 -0.073 0.000 1.036 163 V CB -0.899 30.960 31.823 0.060 0.000 0.654 163 V HN 0.470 nan 8.190 nan 0.000 0.451 164 A N -0.224 122.745 122.820 0.248 0.000 1.902 164 A HA -0.253 4.067 4.320 0.000 0.000 0.217 164 A C 2.294 179.988 177.584 0.183 0.000 1.181 164 A CA 2.016 54.274 52.037 0.367 0.000 0.623 164 A CB -0.461 18.727 19.000 0.314 0.000 0.818 164 A HN 0.540 nan 8.150 nan 0.000 0.443 165 K N -0.747 119.717 120.400 0.106 0.000 2.103 165 K HA -0.205 4.115 4.320 0.000 0.000 0.207 165 K C 2.096 178.713 176.600 0.029 0.000 1.048 165 K CA 1.555 57.899 56.287 0.095 0.000 0.930 165 K CB -0.093 32.456 32.500 0.082 0.000 0.716 165 K HN 0.520 nan 8.250 nan 0.000 0.444 166 E N 0.320 120.467 120.200 -0.089 0.000 2.051 166 E HA -0.190 4.160 4.350 0.000 0.000 0.192 166 E C 1.581 178.099 176.600 -0.136 0.000 0.991 166 E CA 1.618 57.905 56.400 -0.189 0.000 0.799 166 E CB -0.127 29.337 29.700 -0.394 0.000 0.748 166 E HN 0.303 nan 8.360 nan 0.000 0.449 167 Y N -0.251 120.009 120.300 -0.066 0.000 2.314 167 Y HA 0.139 4.689 4.550 0.000 0.000 0.294 167 Y C 2.024 177.918 175.900 -0.010 0.000 1.119 167 Y CA 0.685 58.715 58.100 -0.116 0.000 1.179 167 Y CB -0.155 38.132 38.460 -0.289 0.000 1.025 167 Y HN 0.031 nan 8.280 nan 0.000 0.541 168 L N -0.378 120.970 121.223 0.208 0.000 2.509 168 L HA -0.051 4.289 4.340 0.000 0.000 0.222 168 L C 2.319 179.137 176.870 -0.086 0.000 1.123 168 L CA 0.847 55.825 54.840 0.229 0.000 0.856 168 L CB -0.590 41.594 42.059 0.208 0.000 0.985 168 L HN 0.200 nan 8.230 nan 0.000 0.456 169 S N -0.286 115.345 115.700 -0.114 0.000 2.420 169 S HA -0.318 4.152 4.470 0.000 0.000 0.237 169 S C 1.988 176.482 174.600 -0.177 0.000 1.023 169 S CA 1.094 59.186 58.200 -0.179 0.000 0.991 169 S CB -0.819 62.413 63.200 0.052 0.000 0.792 169 S HN 0.543 nan 8.310 nan 0.000 0.488 170 Y N 1.723 121.845 120.300 -0.297 0.000 2.298 170 Y HA -0.083 4.467 4.550 0.000 0.000 0.287 170 Y C 1.313 176.905 175.900 -0.512 0.000 1.164 170 Y CA 1.241 59.082 58.100 -0.431 0.000 1.229 170 Y CB -0.456 37.638 38.460 -0.610 0.000 0.977 170 Y HN 0.311 nan 8.280 nan 0.000 0.538 171 F N -1.798 117.986 119.950 -0.276 0.000 2.776 171 F HA 0.039 4.566 4.527 0.000 0.000 0.300 171 F C 2.073 177.732 175.800 -0.235 0.000 1.116 171 F CA 0.251 58.067 58.000 -0.306 0.000 1.375 171 F CB -0.340 38.574 39.000 -0.143 0.000 1.109 171 F HN 0.095 nan 8.300 nan 0.000 0.585 172 H N 0.202 119.285 119.070 0.020 0.000 2.421 172 H HA -0.104 4.452 4.556 0.000 0.000 0.298 172 H C 1.383 176.677 175.328 -0.056 0.000 1.087 172 H CA 1.699 57.751 56.048 0.006 0.000 1.330 172 H CB -0.427 29.339 29.762 0.007 0.000 1.388 172 H HN 0.336 nan 8.280 nan 0.000 0.526 173 D N -0.122 120.265 120.400 -0.022 0.000 2.342 173 D HA -0.022 4.618 4.640 0.000 0.000 0.221 173 D C 1.189 177.381 176.300 -0.180 0.000 1.101 173 D CA 0.063 54.011 54.000 -0.088 0.000 0.837 173 D CB 0.159 40.899 40.800 -0.099 0.000 0.938 173 D HN 0.031 nan 8.370 nan 0.000 0.508 174 K N 0.092 120.355 120.400 -0.228 0.000 2.361 174 K HA 0.035 4.355 4.320 0.000 0.000 0.194 174 K C 0.408 176.925 176.600 -0.138 0.000 1.032 174 K CA -0.126 55.935 56.287 -0.376 0.000 1.048 174 K CB -0.346 31.776 32.500 -0.630 0.000 0.842 174 K HN 0.057 nan 8.250 nan 0.000 0.526 175 N N 1.809 120.484 118.700 -0.041 0.000 2.725 175 N HA -0.177 4.563 4.740 0.000 0.000 0.251 175 N C -0.333 175.204 175.510 0.045 0.000 1.031 175 N CA 0.349 53.407 53.050 0.013 0.000 0.720 175 N CB -1.679 36.817 38.487 0.014 0.000 0.930 175 N HN 0.472 nan 8.380 nan 0.000 0.543 176 I N -2.797 117.805 120.570 0.054 0.000 2.696 176 I HA 0.071 4.241 4.170 0.000 0.000 0.284 176 I C 1.221 177.362 176.117 0.039 0.000 1.129 176 I CA -0.258 61.087 61.300 0.075 0.000 1.410 176 I CB 0.770 38.809 38.000 0.065 0.000 1.399 176 I HN 0.156 nan 8.210 nan 0.000 0.579 177 Q N 3.962 123.787 119.800 0.041 0.000 2.402 177 Q HA 0.414 4.754 4.340 0.000 0.000 0.206 177 Q C 0.151 176.155 176.000 0.007 0.000 0.919 177 Q CA 0.362 56.180 55.803 0.025 0.000 0.923 177 Q CB 0.617 29.375 28.738 0.033 0.000 1.048 177 Q HN 0.878 nan 8.270 nan 0.000 0.515 178 A N 0.588 123.403 122.820 -0.007 0.000 2.605 178 A HA 0.592 4.912 4.320 0.000 0.000 0.294 178 A C -2.199 175.340 177.584 -0.076 0.000 1.062 178 A CA -0.681 51.339 52.037 -0.030 0.000 0.682 178 A CB 1.275 20.266 19.000 -0.014 0.000 1.278 178 A HN 0.096 nan 8.150 nan 0.000 0.410 179 L N 1.920 123.080 121.223 -0.105 0.000 2.349 179 L HA 0.677 5.017 4.340 0.000 0.000 0.278 179 L C -0.987 175.813 176.870 -0.117 0.000 0.996 179 L CA -0.323 54.412 54.840 -0.176 0.000 0.825 179 L CB 1.075 42.989 42.059 -0.241 0.000 1.243 179 L HN 0.592 nan 8.230 nan 0.000 0.412 180 I N 6.138 126.620 120.570 -0.146 0.000 2.396 180 I HA 0.127 4.297 4.170 0.000 0.000 0.289 180 I C -0.026 176.027 176.117 -0.106 0.000 1.056 180 I CA -0.192 61.015 61.300 -0.156 0.000 1.365 180 I CB 0.671 38.476 38.000 -0.326 0.000 1.407 180 I HN 0.479 nan 8.210 nan 0.000 0.509 181 L N 7.198 128.414 121.223 -0.012 0.000 2.384 181 L HA 0.190 4.530 4.340 0.000 0.000 0.258 181 L C 1.305 178.187 176.870 0.020 0.000 1.266 181 L CA -0.159 54.747 54.840 0.110 0.000 1.162 181 L CB -0.147 42.000 42.059 0.147 0.000 1.375 181 L HN 0.784 nan 8.230 nan 0.000 0.420 182 G N 1.109 109.873 108.800 -0.059 0.000 3.530 182 G HA2 0.191 4.151 3.960 0.000 0.000 0.269 182 G HA3 0.191 4.151 3.960 0.000 0.000 0.269 182 G C -0.177 174.649 174.900 -0.125 0.000 1.314 182 G CA -0.084 44.962 45.100 -0.091 0.000 1.441 182 G HN 0.576 nan 8.290 nan 0.000 0.595 183 C N 0.141 119.230 119.300 -0.352 0.000 2.891 183 C HA 0.512 4.973 4.460 0.000 0.000 0.342 183 C C 1.940 176.768 174.990 -0.270 0.000 1.126 183 C CA 0.197 58.910 59.018 -0.509 0.000 1.322 183 C CB 0.851 27.808 27.740 -1.305 0.000 1.763 183 C HN 0.511 nan 8.230 nan 0.000 0.491 184 T N 0.984 115.514 114.554 -0.040 0.000 2.778 184 T HA -0.216 4.135 4.350 0.000 0.000 0.269 184 T C 1.132 175.958 174.700 0.209 0.000 1.050 184 T CA 2.195 64.346 62.100 0.085 0.000 1.137 184 T CB -0.454 68.456 68.868 0.071 0.000 0.860 184 T HN 0.902 nan 8.240 nan 0.000 0.468 185 H N -0.126 118.979 119.070 0.060 0.000 2.470 185 H HA 0.185 4.741 4.556 0.000 0.000 0.289 185 H C 1.727 177.288 175.328 0.388 0.000 1.033 185 H CA 0.552 56.806 56.048 0.343 0.000 1.331 185 H CB -0.477 29.509 29.762 0.373 0.000 1.414 185 H HN 0.400 nan 8.280 nan 0.000 0.545 186 Y N -0.039 120.411 120.300 0.250 0.000 2.293 186 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 186 Y C -0.585 175.344 175.900 0.048 0.000 1.137 186 Y CA -0.332 57.837 58.100 0.115 0.000 1.202 186 Y CB -1.664 36.878 38.460 0.137 0.000 0.990 186 Y HN 0.264 nan 8.280 nan 0.000 0.537 187 P HA -0.151 nan 4.420 nan 0.000 0.219 187 P C 1.676 179.005 177.300 0.048 0.000 1.146 187 P CA 1.223 64.389 63.100 0.110 0.000 0.808 187 P CB -0.038 31.721 31.700 0.098 0.000 0.779 188 I N -0.361 120.236 120.570 0.044 0.000 2.264 188 I HA -0.186 3.985 4.170 0.000 0.000 0.248 188 I C 1.899 177.976 176.117 -0.066 0.000 1.111 188 I CA 1.817 63.077 61.300 -0.066 0.000 1.382 188 I CB -1.181 36.734 38.000 -0.142 0.000 1.060 188 I HN 0.096 nan 8.210 nan 0.000 0.418 189 I N -1.345 119.191 120.570 -0.057 0.000 3.889 189 I HA 0.103 4.273 4.170 0.000 0.000 0.332 189 I C 1.864 177.933 176.117 -0.080 0.000 1.493 189 I CA -0.220 61.017 61.300 -0.105 0.000 1.158 189 I CB -0.353 37.511 38.000 -0.226 0.000 1.117 189 I HN 0.073 nan 8.210 nan 0.000 0.411 190 K N 1.307 121.687 120.400 -0.033 0.000 2.152 190 K HA -0.151 4.170 4.320 0.000 0.000 0.206 190 K C 1.245 177.837 176.600 -0.014 0.000 1.048 190 K CA 1.625 57.905 56.287 -0.011 0.000 0.933 190 K CB -0.302 32.203 32.500 0.009 0.000 0.721 190 K HN 0.519 nan 8.250 nan 0.000 0.447 191 E N 0.981 121.168 120.200 -0.021 0.000 2.110 191 E HA -0.107 4.243 4.350 0.000 0.000 0.193 191 E C 2.036 178.632 176.600 -0.007 0.000 0.988 191 E CA 1.375 57.767 56.400 -0.014 0.000 0.804 191 E CB 0.031 29.720 29.700 -0.019 0.000 0.745 191 E HN 0.385 nan 8.360 nan 0.000 0.458 192 S N 0.862 116.552 115.700 -0.017 0.000 2.371 192 S HA -0.071 4.399 4.470 0.000 0.000 0.224 192 S C 2.067 176.675 174.600 0.014 0.000 1.029 192 S CA 0.579 58.777 58.200 -0.004 0.000 0.978 192 S CB -0.109 63.078 63.200 -0.022 0.000 0.833 192 S HN 0.180 nan 8.310 nan 0.000 0.466 193 I N 1.981 122.549 120.570 -0.002 0.000 2.163 193 I HA -0.250 3.920 4.170 0.000 0.000 0.243 193 I C 2.677 178.821 176.117 0.045 0.000 1.085 193 I CA 1.238 62.558 61.300 0.034 0.000 1.347 193 I CB -0.462 37.550 38.000 0.021 0.000 1.044 193 I HN 0.269 nan 8.210 nan 0.000 0.408 194 A N 0.407 123.242 122.820 0.026 0.000 2.019 194 A HA -0.215 4.105 4.320 0.000 0.000 0.219 194 A C 2.270 179.874 177.584 0.033 0.000 1.164 194 A CA 1.514 53.567 52.037 0.025 0.000 0.644 194 A CB -0.433 18.574 19.000 0.012 0.000 0.805 194 A HN 0.340 nan 8.150 nan 0.000 0.449 195 K N -0.947 119.474 120.400 0.034 0.000 2.211 195 K HA 0.001 4.321 4.320 0.000 0.000 0.203 195 K C 1.419 178.053 176.600 0.058 0.000 1.050 195 K CA 1.360 57.669 56.287 0.037 0.000 0.945 195 K CB -0.173 32.347 32.500 0.034 0.000 0.732 195 K HN 0.562 nan 8.250 nan 0.000 0.451 196 I N -0.542 120.081 120.570 0.087 0.000 2.810 196 I HA -0.034 4.136 4.170 0.000 0.000 0.262 196 I C 0.105 176.344 176.117 0.204 0.000 1.131 196 I CA 0.222 61.607 61.300 0.141 0.000 1.453 196 I CB 0.537 38.638 38.000 0.169 0.000 1.161 196 I HN -0.045 nan 8.210 nan 0.000 0.444 197 L N 0.946 122.266 121.223 0.161 0.000 2.454 197 L HA 0.384 4.724 4.340 0.000 0.000 0.258 197 L C -0.877 176.037 176.870 0.073 0.000 1.025 197 L CA -0.256 54.678 54.840 0.157 0.000 0.901 197 L CB 0.625 42.758 42.059 0.123 0.000 1.210 197 L HN -0.101 nan 8.230 nan 0.000 0.457 198 D N 3.533 123.970 120.400 0.062 0.000 2.631 198 D HA 0.315 4.955 4.640 0.000 0.000 0.227 198 D C -0.280 176.033 176.300 0.021 0.000 1.146 198 D CA 0.154 54.173 54.000 0.032 0.000 1.009 198 D CB 0.217 41.032 40.800 0.026 0.000 1.057 198 D HN 0.274 nan 8.370 nan 0.000 0.509 199 V N -0.527 119.392 119.914 0.009 0.000 3.158 199 V HA 0.546 4.666 4.120 0.000 0.000 0.315 199 V C 0.221 176.310 176.094 -0.009 0.000 1.148 199 V CA -1.382 60.917 62.300 -0.002 0.000 1.042 199 V CB 1.471 33.283 31.823 -0.018 0.000 1.101 199 V HN 0.106 nan 8.190 nan 0.000 0.448 200 K N 1.278 121.673 120.400 -0.008 0.000 2.472 200 K HA 0.293 4.613 4.320 0.000 0.000 0.280 200 K C -0.914 175.676 176.600 -0.017 0.000 1.028 200 K CA -0.106 56.176 56.287 -0.007 0.000 1.045 200 K CB -0.021 32.477 32.500 -0.003 0.000 0.902 200 K HN 0.681 nan 8.250 nan 0.000 0.478 201 L N 6.576 127.793 121.223 -0.010 0.000 2.282 201 L HA 0.415 4.755 4.340 0.000 0.000 0.288 201 L C -0.131 176.739 176.870 0.000 0.000 1.033 201 L CA -0.837 53.997 54.840 -0.009 0.000 0.807 201 L CB 1.195 43.256 42.059 0.003 0.000 1.209 201 L HN 0.567 nan 8.230 nan 0.000 0.423 202 I N 2.677 123.245 120.570 -0.004 0.000 2.336 202 I HA 0.204 4.374 4.170 0.000 0.000 0.292 202 I C -0.355 175.774 176.117 0.020 0.000 0.991 202 I CA -0.177 61.127 61.300 0.007 0.000 1.227 202 I CB 1.639 39.638 38.000 -0.001 0.000 1.366 202 I HN 0.498 nan 8.210 nan 0.000 0.466 203 D N 8.833 129.253 120.400 0.033 0.000 2.454 203 D HA 0.303 4.943 4.640 0.000 0.000 0.225 203 D C -1.898 174.435 176.300 0.054 0.000 1.081 203 D CA -2.306 51.722 54.000 0.047 0.000 0.864 203 D CB 1.884 42.711 40.800 0.046 0.000 1.040 203 D HN 0.138 nan 8.370 nan 0.000 0.517 204 P HA -0.082 nan 4.420 nan 0.000 0.219 204 P C 1.250 178.591 177.300 0.069 0.000 1.146 204 P CA 0.730 63.881 63.100 0.085 0.000 0.808 204 P CB 0.438 32.216 31.700 0.130 0.000 0.779 205 S N -0.467 115.273 115.700 0.066 0.000 2.356 205 S HA -0.135 4.335 4.470 0.000 0.000 0.223 205 S C 1.744 176.378 174.600 0.057 0.000 1.032 205 S CA 0.955 59.193 58.200 0.063 0.000 1.005 205 S CB -1.102 62.138 63.200 0.067 0.000 0.867 205 S HN 0.080 nan 8.310 nan 0.000 0.449 206 L N 1.848 123.100 121.223 0.049 0.000 2.046 206 L HA -0.068 4.272 4.340 0.000 0.000 0.208 206 L C 2.366 179.260 176.870 0.040 0.000 1.077 206 L CA 1.792 56.656 54.840 0.039 0.000 0.747 206 L CB -0.820 41.256 42.059 0.028 0.000 0.896 206 L HN 0.203 nan 8.230 nan 0.000 0.432 207 Q N -0.405 119.420 119.800 0.043 0.000 2.124 207 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 207 Q C 2.140 178.170 176.000 0.051 0.000 0.977 207 Q CA 1.923 57.752 55.803 0.044 0.000 0.850 207 Q CB -0.373 28.392 28.738 0.045 0.000 0.901 207 Q HN 0.569 nan 8.270 nan 0.000 0.429 208 A N -0.548 122.304 122.820 0.054 0.000 1.902 208 A HA -0.188 4.132 4.320 0.000 0.000 0.217 208 A C 2.311 179.934 177.584 0.066 0.000 1.181 208 A CA 1.872 53.942 52.037 0.055 0.000 0.623 208 A CB -0.816 18.215 19.000 0.052 0.000 0.818 208 A HN 0.437 nan 8.150 nan 0.000 0.443 209 S N 0.010 115.751 115.700 0.068 0.000 2.368 209 S HA -0.075 4.395 4.470 0.000 0.000 0.225 209 S C 1.176 175.835 174.600 0.097 0.000 1.030 209 S CA 1.051 59.299 58.200 0.080 0.000 0.999 209 S CB -0.218 63.022 63.200 0.065 0.000 0.844 209 S HN 0.628 nan 8.310 nan 0.000 0.459 213 Y N 1.232 121.565 120.300 0.056 0.000 2.128 213 Y HA -0.198 4.352 4.550 0.000 0.000 0.284 213 Y C 2.360 178.319 175.900 0.098 0.000 1.154 213 Y CA 2.590 60.731 58.100 0.069 0.000 1.149 213 Y CB -0.452 38.030 38.460 0.036 0.000 0.976 213 Y HN 0.264 nan 8.280 nan 0.000 0.505 214 S N 0.688 116.432 115.700 0.073 0.000 2.359 214 S HA -0.244 4.226 4.470 0.000 0.000 0.224 214 S C 1.999 176.593 174.600 -0.008 0.000 1.035 214 S CA 1.531 59.738 58.200 0.012 0.000 1.018 214 S CB -0.878 62.374 63.200 0.087 0.000 0.876 214 S HN 0.565 nan 8.310 nan 0.000 0.448 215 L N 1.560 122.786 121.223 0.006 0.000 1.989 215 L HA -0.120 4.220 4.340 0.000 0.000 0.211 215 L C 2.089 178.940 176.870 -0.031 0.000 1.071 215 L CA 1.554 56.394 54.840 0.000 0.000 0.749 215 L CB -0.364 41.703 42.059 0.013 0.000 0.890 215 L HN 0.287 nan 8.230 nan 0.000 0.431 216 L N -1.441 119.751 121.223 -0.052 0.000 2.083 216 L HA -0.244 4.096 4.340 0.000 0.000 0.209 216 L C 2.467 179.265 176.870 -0.120 0.000 1.083 216 L CA 1.590 56.386 54.840 -0.073 0.000 0.752 216 L CB -0.739 41.291 42.059 -0.049 0.000 0.899 216 L HN 0.334 nan 8.230 nan 0.000 0.433 217 F N 1.319 121.042 119.950 -0.379 0.000 2.128 217 F HA -0.211 4.316 4.527 0.000 0.000 0.295 217 F C 2.696 178.381 175.800 -0.192 0.000 1.100 217 F CA 1.844 59.615 58.000 -0.381 0.000 1.260 217 F CB -0.125 38.468 39.000 -0.679 0.000 1.009 217 F HN 0.171 nan 8.300 nan 0.000 0.476 218 E N -0.252 119.963 120.200 0.025 0.000 2.107 218 E HA -0.202 4.148 4.350 0.000 0.000 0.191 218 E C 1.028 177.561 176.600 -0.111 0.000 0.982 218 E CA 1.418 57.805 56.400 -0.022 0.000 0.809 218 E CB -0.697 29.063 29.700 0.100 0.000 0.756 218 E HN 0.369 nan 8.360 nan 0.000 0.459 219 N N 1.132 119.779 118.700 -0.088 0.000 2.449 219 N HA 0.039 4.779 4.740 0.000 0.000 0.191 219 N C -0.628 174.818 175.510 -0.106 0.000 1.161 219 N CA 0.343 53.344 53.050 -0.080 0.000 0.863 219 N CB 0.175 38.633 38.487 -0.049 0.000 0.980 219 N HN 0.184 nan 8.380 nan 0.000 0.458 220 K N -0.218 120.083 120.400 -0.165 0.000 3.244 220 K HA -0.174 4.146 4.320 0.000 0.000 0.270 220 K C -0.475 176.065 176.600 -0.100 0.000 1.016 220 K CA 0.169 56.360 56.287 -0.160 0.000 0.754 220 K CB -1.373 31.042 32.500 -0.140 0.000 1.326 220 K HN 0.069 nan 8.250 nan 0.000 0.465 221 L N 0.400 121.571 121.223 -0.086 0.000 3.014 221 L HA 0.279 4.619 4.340 0.000 0.000 0.263 221 L C 0.030 176.878 176.870 -0.036 0.000 1.207 221 L CA 0.196 55.005 54.840 -0.051 0.000 1.017 221 L CB 0.585 42.622 42.059 -0.037 0.000 1.360 221 L HN 0.225 nan 8.230 nan 0.000 0.560 222 L N 0.531 121.728 121.223 -0.043 0.000 2.380 222 L HA 0.198 4.538 4.340 0.000 0.000 0.273 222 L C 0.687 177.558 176.870 0.002 0.000 1.138 222 L CA -0.155 54.682 54.840 -0.005 0.000 0.832 222 L CB 0.369 42.435 42.059 0.012 0.000 1.124 222 L HN 0.146 nan 8.230 nan 0.000 0.454 223 N N 1.469 120.180 118.700 0.018 0.000 2.430 223 N HA 0.061 4.801 4.740 0.000 0.000 0.265 223 N C 0.198 175.719 175.510 0.018 0.000 1.100 223 N CA -0.088 52.968 53.050 0.011 0.000 0.961 223 N CB 1.125 39.618 38.487 0.009 0.000 1.075 223 N HN 0.682 nan 8.380 nan 0.000 0.478 224 T N -1.120 113.439 114.554 0.009 0.000 3.266 224 T HA 0.111 4.461 4.350 0.000 0.000 0.278 224 T C 0.687 175.391 174.700 0.007 0.000 1.010 224 T CA -0.604 61.505 62.100 0.014 0.000 0.909 224 T CB -0.692 68.183 68.868 0.011 0.000 1.122 224 T HN 0.460 nan 8.240 nan 0.000 0.536 225 T N -0.112 114.443 114.554 0.001 0.000 2.813 225 T HA 0.350 4.700 4.350 0.000 0.000 0.297 225 T C 0.861 175.561 174.700 -0.001 0.000 1.036 225 T CA -0.718 61.380 62.100 -0.003 0.000 1.044 225 T CB 1.230 70.091 68.868 -0.011 0.000 0.993 225 T HN 0.184 nan 8.240 nan 0.000 0.535 226 K N 0.419 120.818 120.400 -0.001 0.000 2.367 226 K HA 0.122 4.442 4.320 0.000 0.000 0.194 226 K C 0.899 177.497 176.600 -0.003 0.000 1.027 226 K CA -0.065 56.223 56.287 0.001 0.000 1.075 226 K CB 0.308 32.810 32.500 0.003 0.000 0.845 226 K HN 0.770 nan 8.250 nan 0.000 0.529 227 S N 1.924 117.618 115.700 -0.010 0.000 2.549 227 S HA 0.132 4.602 4.470 0.000 0.000 0.279 227 S C 0.170 174.754 174.600 -0.026 0.000 1.321 227 S CA -0.905 57.285 58.200 -0.016 0.000 1.054 227 S CB 0.444 63.632 63.200 -0.020 0.000 0.899 227 S HN 0.058 nan 8.310 nan 0.000 0.497 228 N N 3.427 122.112 118.700 -0.024 0.000 2.407 228 N HA 0.187 4.927 4.740 0.000 0.000 0.250 228 N C -2.471 172.986 175.510 -0.089 0.000 1.236 228 N CA -1.027 52.004 53.050 -0.032 0.000 0.879 228 N CB -0.563 37.915 38.487 -0.014 0.000 1.088 228 N HN 0.493 nan 8.380 nan 0.000 0.450 229 P HA 0.024 nan 4.420 nan 0.000 0.266 229 P C -0.223 176.786 177.300 -0.485 0.000 1.195 229 P CA 0.221 63.133 63.100 -0.314 0.000 0.768 229 P CB 0.569 32.055 31.700 -0.356 0.000 0.838 230 E N 2.095 121.994 120.200 -0.502 0.000 2.166 230 E HA 0.293 4.643 4.350 0.000 0.000 0.275 230 E C -1.268 174.999 176.600 -0.556 0.000 0.941 230 E CA -0.667 55.495 56.400 -0.398 0.000 0.784 230 E CB 0.523 30.104 29.700 -0.199 0.000 1.115 230 E HN 0.306 nan 8.360 nan 0.000 0.399 231 Y N 2.808 123.073 120.300 -0.058 0.000 2.341 231 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 231 Y C -0.027 175.714 175.900 -0.265 0.000 0.965 231 Y CA -0.838 57.167 58.100 -0.157 0.000 1.108 231 Y CB 1.590 40.043 38.460 -0.013 0.000 1.180 231 Y HN 0.338 nan 8.280 nan 0.000 0.458 232 R N 3.013 123.279 120.500 -0.391 0.000 2.621 232 R HA 0.598 4.938 4.340 0.000 0.000 0.292 232 R C -1.857 174.010 176.300 -0.721 0.000 0.969 232 R CA -0.846 54.903 56.100 -0.586 0.000 0.887 232 R CB 1.696 31.511 30.300 -0.809 0.000 1.180 232 R HN 0.472 nan 8.270 nan 0.000 0.450 233 F N 2.935 122.747 119.950 -0.231 0.000 2.434 233 F HA 0.353 4.880 4.527 0.000 0.000 0.355 233 F C -0.670 175.071 175.800 -0.098 0.000 1.115 233 F CA -0.778 57.219 58.000 -0.004 0.000 1.010 233 F CB 0.854 39.922 39.000 0.114 0.000 1.234 233 F HN 0.329 nan 8.300 nan 0.000 0.439 234 Y N 2.741 123.150 120.300 0.180 0.000 2.326 234 Y HA 0.635 5.185 4.550 0.000 0.000 0.337 234 Y C 0.120 175.735 175.900 -0.475 0.000 1.023 234 Y CA -1.438 56.631 58.100 -0.052 0.000 1.143 234 Y CB 1.488 39.979 38.460 0.053 0.000 1.183 234 Y HN 0.381 nan 8.280 nan 0.000 0.485 235 V N -0.890 118.858 119.914 -0.277 0.000 3.078 235 V HA 0.567 4.687 4.120 0.000 0.000 0.311 235 V C 0.290 176.147 176.094 -0.394 0.000 1.138 235 V CA -0.679 61.328 62.300 -0.488 0.000 1.007 235 V CB 1.684 33.285 31.823 -0.370 0.000 1.045 235 V HN 0.731 nan 8.190 nan 0.000 0.432 236 T N -2.277 112.053 114.554 -0.373 0.000 3.107 236 T HA 0.308 4.658 4.350 0.000 0.000 0.249 236 T C 0.111 174.709 174.700 -0.169 0.000 1.096 236 T CA 0.962 62.939 62.100 -0.204 0.000 1.012 236 T CB -0.380 68.412 68.868 -0.127 0.000 0.977 236 T HN 0.931 nan 8.240 nan 0.000 0.527 237 D N -0.405 119.856 120.400 -0.231 0.000 2.663 237 D HA 0.424 5.065 4.640 0.000 0.000 0.233 237 D C -1.705 174.407 176.300 -0.313 0.000 1.240 237 D CA -0.726 53.153 54.000 -0.201 0.000 0.774 237 D CB 1.525 42.234 40.800 -0.152 0.000 1.443 237 D HN 0.156 nan 8.370 nan 0.000 0.441 238 I N 3.370 123.810 120.570 -0.217 0.000 2.555 238 I HA 0.310 4.480 4.170 0.000 0.000 0.275 238 I C -1.937 174.135 176.117 -0.075 0.000 1.082 238 I CA -1.422 59.745 61.300 -0.221 0.000 1.167 238 I CB 1.180 39.121 38.000 -0.099 0.000 1.312 238 I HN 0.154 nan 8.210 nan 0.000 0.493 239 P HA 0.246 nan 4.420 nan 0.000 0.289 239 P C 1.198 178.560 177.300 0.104 0.000 1.299 239 P CA -0.522 62.601 63.100 0.039 0.000 0.766 239 P CB 1.551 33.283 31.700 0.054 0.000 1.226 240 L N -0.342 120.931 121.223 0.084 0.000 1.965 240 L HA -0.201 4.139 4.340 0.000 0.000 0.226 240 L C 1.807 178.728 176.870 0.085 0.000 1.083 240 L CA 1.934 56.817 54.840 0.072 0.000 0.790 240 L CB -0.626 41.469 42.059 0.060 0.000 0.898 240 L HN 0.403 nan 8.230 nan 0.000 0.439 241 K N -0.894 119.564 120.400 0.096 0.000 2.576 241 K HA 0.047 4.367 4.320 0.000 0.000 0.209 241 K C 1.150 177.798 176.600 0.080 0.000 1.049 241 K CA -0.162 56.164 56.287 0.065 0.000 1.140 241 K CB 0.280 32.804 32.500 0.040 0.000 0.871 241 K HN 0.085 nan 8.250 nan 0.000 0.479 242 F N 2.329 122.277 119.950 -0.003 0.000 2.095 242 F HA -0.190 4.337 4.527 0.000 0.000 0.298 242 F C 2.064 177.844 175.800 -0.034 0.000 1.104 242 F CA 1.663 59.658 58.000 -0.008 0.000 1.232 242 F CB 0.149 39.141 39.000 -0.013 0.000 0.987 242 F HN -0.026 nan 8.300 nan 0.000 0.475 243 R N 0.056 120.468 120.500 -0.147 0.000 2.081 243 R HA -0.149 4.191 4.340 0.000 0.000 0.235 243 R C 2.586 178.719 176.300 -0.277 0.000 1.131 243 R CA 1.719 57.652 56.100 -0.279 0.000 0.960 243 R CB -0.727 29.509 30.300 -0.107 0.000 0.856 243 R HN 0.487 nan 8.270 nan 0.000 0.436 244 S N 0.179 115.778 115.700 -0.168 0.000 2.383 244 S HA -0.074 4.396 4.470 0.000 0.000 0.227 244 S C 2.137 176.642 174.600 -0.159 0.000 1.026 244 S CA 1.158 59.272 58.200 -0.142 0.000 0.981 244 S CB -0.436 62.711 63.200 -0.089 0.000 0.818 244 S HN 0.056 nan 8.310 nan 0.000 0.472 245 V N 2.316 122.139 119.914 -0.152 0.000 2.358 245 V HA 0.024 4.144 4.120 0.000 0.000 0.246 245 V C 2.946 178.973 176.094 -0.111 0.000 1.047 245 V CA 1.738 63.983 62.300 -0.092 0.000 1.035 245 V CB -1.662 30.162 31.823 0.001 0.000 0.658 245 V HN 0.644 nan 8.190 nan 0.000 0.452 246 G N -0.412 108.163 108.800 -0.374 0.000 2.422 246 G HA2 -0.137 3.824 3.960 0.000 0.000 0.218 246 G HA3 -0.137 3.824 3.960 0.000 0.000 0.218 246 G C 0.765 175.508 174.900 -0.261 0.000 1.146 246 G CA 0.241 45.081 45.100 -0.432 0.000 0.769 246 G HN 0.555 nan 8.290 nan 0.000 0.547 250 L N 0.919 122.131 121.223 -0.019 0.000 2.209 250 L HA 0.206 4.546 4.340 0.000 0.000 0.207 250 L C 1.076 177.889 176.870 -0.096 0.000 1.094 250 L CA 2.295 57.085 54.840 -0.085 0.000 0.790 250 L CB -0.447 41.500 42.059 -0.185 0.000 0.932 250 L HN 0.344 nan 8.230 nan 0.000 0.447 251 Q N -0.641 119.091 119.800 -0.114 0.000 2.489 251 Q HA -0.208 4.132 4.340 0.000 0.000 0.259 251 Q C 0.069 176.006 176.000 -0.107 0.000 0.934 251 Q CA 0.942 56.680 55.803 -0.109 0.000 1.131 251 Q CB -2.131 26.554 28.738 -0.089 0.000 1.472 251 Q HN 0.567 nan 8.270 nan 0.000 0.560 252 T N -1.647 112.829 114.554 -0.129 0.000 2.739 252 T HA 0.386 4.736 4.350 0.000 0.000 0.303 252 T C -1.110 173.492 174.700 -0.164 0.000 1.389 252 T CA -0.663 61.363 62.100 -0.123 0.000 1.001 252 T CB 1.802 70.607 68.868 -0.105 0.000 1.436 252 T HN 0.216 nan 8.240 nan 0.000 0.500 256 H N 0.755 119.937 119.070 0.187 0.000 2.762 256 H HA 0.555 5.111 4.556 0.000 0.000 0.310 256 H C -1.714 173.731 175.328 0.194 0.000 1.004 256 H CA -0.759 55.380 56.048 0.152 0.000 1.267 256 H CB 1.042 30.875 29.762 0.119 0.000 1.437 256 H HN 0.032 nan 8.280 nan 0.000 0.498 257 L N 5.175 126.537 121.223 0.232 0.000 2.342 257 L HA 0.400 4.740 4.340 0.000 0.000 0.276 257 L C -1.094 175.866 176.870 0.149 0.000 0.997 257 L CA -0.277 54.697 54.840 0.223 0.000 0.838 257 L CB 1.417 43.558 42.059 0.136 0.000 1.224 257 L HN 0.773 nan 8.230 nan 0.000 0.416 258 E N 5.006 125.339 120.200 0.221 0.000 2.224 258 E HA 0.433 4.783 4.350 0.000 0.000 0.265 258 E C -1.156 175.555 176.600 0.184 0.000 0.878 258 E CA -0.721 55.810 56.400 0.217 0.000 0.759 258 E CB 1.482 31.433 29.700 0.418 0.000 1.164 258 E HN 0.660 nan 8.360 nan 0.000 0.414 259 I N 4.800 125.421 120.570 0.084 0.000 2.471 259 I HA 0.155 4.325 4.170 0.000 0.000 0.286 259 I C 0.181 176.327 176.117 0.048 0.000 1.079 259 I CA -0.354 60.956 61.300 0.017 0.000 1.398 259 I CB 0.842 38.830 38.000 -0.019 0.000 1.403 259 I HN 0.319 nan 8.210 nan 0.000 0.530 260 V N 2.311 122.220 119.914 -0.009 0.000 3.001 260 V HA 0.689 4.809 4.120 0.000 0.000 0.314 260 V C -0.346 175.731 176.094 -0.028 0.000 1.099 260 V CA -0.615 61.680 62.300 -0.009 0.000 0.989 260 V CB 1.875 33.637 31.823 -0.102 0.000 1.040 260 V HN 0.677 nan 8.190 nan 0.000 0.434 261 S N 1.127 116.836 115.700 0.016 0.000 2.501 261 S HA 0.660 5.130 4.470 0.000 0.000 0.301 261 S C 0.163 174.811 174.600 0.079 0.000 1.096 261 S CA -0.788 57.426 58.200 0.023 0.000 1.063 261 S CB 1.326 64.537 63.200 0.017 0.000 1.042 261 S HN 0.786 nan 8.310 nan 0.000 0.494 262 L N 3.125 124.400 121.223 0.087 0.000 2.607 262 L HA 0.231 4.571 4.340 0.000 0.000 0.228 262 L C 0.874 177.847 176.870 0.171 0.000 1.123 262 L CA -0.005 54.962 54.840 0.212 0.000 0.890 262 L CB -0.067 42.054 42.059 0.103 0.000 1.103 262 L HN 0.579 nan 8.230 nan 0.000 0.468 263 D N 0.001 120.437 120.400 0.061 0.000 2.263 263 D HA -0.162 4.478 4.640 0.000 0.000 0.208 263 D C 2.259 178.547 176.300 -0.020 0.000 0.971 263 D CA 1.556 55.570 54.000 0.024 0.000 0.867 263 D CB 0.107 40.910 40.800 0.004 0.000 0.929 263 D HN 0.324 nan 8.370 nan 0.000 0.492 264 S N -1.032 114.599 115.700 -0.114 0.000 2.522 264 S HA -0.069 4.401 4.470 0.000 0.000 0.227 264 S C 0.732 175.146 174.600 -0.310 0.000 0.986 264 S CA -0.058 57.995 58.200 -0.244 0.000 0.929 264 S CB -0.205 62.773 63.200 -0.369 0.000 0.769 264 S HN 0.080 nan 8.310 nan 0.000 0.529 265 Y N 0.000 120.308 120.300 0.013 0.000 2.660 265 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 265 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 265 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 265 Y HN 0.000 nan 8.280 nan 0.000 0.758