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 3etn_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIESIQELL QKEAQAVLNI PVTDAYEKAV ELIVEQIHRK KGKLVTSGXG DATA SEQUENCE KAGQIAXNIA TTFCSTGIPS VFLHPSEAQH GDLGILQEND LLLLISNSGK DATA SEQUENCE TREIVELTQL AHNLNPGLKF IVITGNPDSP LASESDVCLS TGHPAEVCTL DATA SEQUENCE GXTPTTSTTV XTVIGDILVV QTXKRTEFTI EEYSKRHHGG YL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 E N 0.498 120.698 120.200 0.000 0.000 2.106 3 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 3 E C 1.982 178.583 176.600 0.001 0.000 0.984 3 E CA 1.546 57.946 56.400 0.000 0.000 0.806 3 E CB -0.247 29.453 29.700 0.000 0.000 0.750 3 E HN 0.529 nan 8.360 nan 0.000 0.458 4 S N -0.139 115.562 115.700 0.001 0.000 2.368 4 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 4 S C 1.991 176.592 174.600 0.002 0.000 1.030 4 S CA 1.203 59.404 58.200 0.002 0.000 0.999 4 S CB -0.363 62.838 63.200 0.002 0.000 0.844 4 S HN 0.434 nan 8.310 nan 0.000 0.459 5 I N 1.077 121.648 120.570 0.001 0.000 2.315 5 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 5 I C 2.761 178.878 176.117 0.001 0.000 1.117 5 I CA 1.120 62.421 61.300 0.001 0.000 1.404 5 I CB -0.390 37.611 38.000 0.001 0.000 1.071 5 I HN 0.390 nan 8.210 nan 0.000 0.419 6 Q N 0.431 120.231 119.800 0.000 0.000 2.084 6 Q HA -0.285 4.055 4.340 -0.000 0.000 0.202 6 Q C 2.132 178.132 176.000 -0.000 0.000 0.978 6 Q CA 1.852 57.655 55.803 -0.001 0.000 0.844 6 Q CB -0.185 28.552 28.738 -0.001 0.000 0.898 6 Q HN 0.506 nan 8.270 nan 0.000 0.426 7 E N 0.846 121.047 120.200 0.001 0.000 2.077 7 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 7 E C 1.988 178.589 176.600 0.002 0.000 0.989 7 E CA 0.705 57.106 56.400 0.001 0.000 0.800 7 E CB -0.085 29.616 29.700 0.002 0.000 0.746 7 E HN 0.334 nan 8.360 nan 0.000 0.452 8 L N 0.594 121.819 121.223 0.002 0.000 2.046 8 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 8 L C 2.359 179.230 176.870 0.001 0.000 1.077 8 L CA 1.073 55.914 54.840 0.003 0.000 0.747 8 L CB -0.144 41.917 42.059 0.003 0.000 0.896 8 L HN 0.261 nan 8.230 nan 0.000 0.432 9 L N -0.834 120.389 121.223 0.000 0.000 2.042 9 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 9 L C 2.817 179.686 176.870 -0.002 0.000 1.076 9 L CA 1.112 55.951 54.840 -0.001 0.000 0.749 9 L CB -0.752 41.306 42.059 -0.002 0.000 0.893 9 L HN 0.389 nan 8.230 nan 0.000 0.432 10 Q N 0.409 120.208 119.800 -0.002 0.000 2.096 10 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 10 Q C 2.214 178.212 176.000 -0.002 0.000 0.982 10 Q CA 1.646 57.448 55.803 -0.003 0.000 0.850 10 Q CB -0.216 28.521 28.738 -0.002 0.000 0.901 10 Q HN 0.526 nan 8.270 nan 0.000 0.422 11 K N 0.454 120.854 120.400 -0.000 0.000 2.057 11 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 11 K C 2.057 178.657 176.600 -0.000 0.000 1.050 11 K CA 0.951 57.238 56.287 0.001 0.000 0.935 11 K CB 0.050 32.553 32.500 0.004 0.000 0.715 11 K HN 0.205 nan 8.250 nan 0.000 0.439 12 E N 0.553 120.753 120.200 0.000 0.000 2.072 12 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 12 E C 2.134 178.732 176.600 -0.003 0.000 0.985 12 E CA 1.138 57.538 56.400 0.000 0.000 0.801 12 E CB -0.117 29.584 29.700 0.001 0.000 0.750 12 E HN 0.307 nan 8.360 nan 0.000 0.452 13 A N 1.323 124.140 122.820 -0.005 0.000 1.902 13 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 13 A C 2.165 179.743 177.584 -0.010 0.000 1.181 13 A CA 1.756 53.788 52.037 -0.008 0.000 0.623 13 A CB -0.432 18.563 19.000 -0.008 0.000 0.818 13 A HN 0.110 nan 8.150 nan 0.000 0.443 14 Q N -0.179 119.616 119.800 -0.009 0.000 2.119 14 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 14 Q C 2.052 178.043 176.000 -0.015 0.000 0.972 14 Q CA 1.920 57.716 55.803 -0.011 0.000 0.847 14 Q CB -0.628 28.105 28.738 -0.009 0.000 0.903 14 Q HN 0.556 nan 8.270 nan 0.000 0.433 15 A N -0.579 122.233 122.820 -0.012 0.000 1.883 15 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 15 A C 2.257 179.833 177.584 -0.014 0.000 1.186 15 A CA 1.818 53.846 52.037 -0.015 0.000 0.624 15 A CB -0.945 18.051 19.000 -0.006 0.000 0.822 15 A HN 0.270 nan 8.150 nan 0.000 0.444 16 V N 0.086 119.993 119.914 -0.011 0.000 2.295 16 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 16 V C 2.527 178.609 176.094 -0.020 0.000 1.049 16 V CA 1.916 64.208 62.300 -0.013 0.000 1.024 16 V CB -0.774 31.041 31.823 -0.013 0.000 0.648 16 V HN 0.574 nan 8.190 nan 0.000 0.447 17 L N 0.391 121.602 121.223 -0.020 0.000 2.191 17 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 17 L C 1.959 178.815 176.870 -0.023 0.000 1.103 17 L CA 1.190 56.016 54.840 -0.023 0.000 0.769 17 L CB -0.558 41.489 42.059 -0.020 0.000 0.908 17 L HN 0.411 nan 8.230 nan 0.000 0.438 18 N N -0.086 118.599 118.700 -0.024 0.000 2.398 18 N HA 0.139 4.879 4.740 -0.000 0.000 0.188 18 N C 0.442 175.936 175.510 -0.026 0.000 1.122 18 N CA 0.217 53.249 53.050 -0.030 0.000 0.866 18 N CB 0.027 38.489 38.487 -0.043 0.000 0.970 18 N HN 0.228 nan 8.380 nan 0.000 0.462 19 I N 3.290 123.852 120.570 -0.012 0.000 2.742 19 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 19 I C -1.813 174.325 176.117 0.036 0.000 1.186 19 I CA -1.093 60.218 61.300 0.017 0.000 1.417 19 I CB 0.310 38.331 38.000 0.034 0.000 1.377 19 I HN -0.158 nan 8.210 nan 0.000 0.556 20 P HA 0.126 nan 4.420 nan 0.000 0.276 20 P C -0.749 176.645 177.300 0.156 0.000 1.253 20 P CA -0.109 63.033 63.100 0.071 0.000 0.766 20 P CB 0.880 32.611 31.700 0.052 0.000 0.845 21 V N 4.454 124.435 119.914 0.111 0.000 2.328 21 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 21 V C 0.917 177.095 176.094 0.140 0.000 1.021 21 V CA -0.093 62.294 62.300 0.146 0.000 0.838 21 V CB 0.965 32.782 31.823 -0.010 0.000 0.999 21 V HN 0.778 nan 8.190 nan 0.000 0.447 22 T N -0.164 114.518 114.554 0.214 0.000 2.742 22 T HA 0.354 4.704 4.350 -0.000 0.000 0.282 22 T C 0.664 175.447 174.700 0.139 0.000 1.025 22 T CA -0.045 62.128 62.100 0.123 0.000 1.020 22 T CB 1.687 70.597 68.868 0.070 0.000 1.317 22 T HN 0.539 nan 8.240 nan 0.000 0.538 23 D N 0.100 120.545 120.400 0.074 0.000 2.378 23 D HA 0.044 4.684 4.640 -0.000 0.000 0.222 23 D C 1.993 178.317 176.300 0.041 0.000 0.980 23 D CA 0.985 55.022 54.000 0.062 0.000 0.907 23 D CB -0.759 40.061 40.800 0.033 0.000 0.899 23 D HN 0.702 nan 8.370 nan 0.000 0.527 24 A N 0.018 122.840 122.820 0.003 0.000 1.948 24 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 24 A C 1.917 179.422 177.584 -0.133 0.000 1.177 24 A CA 1.278 53.259 52.037 -0.094 0.000 0.636 24 A CB -1.142 17.754 19.000 -0.174 0.000 0.815 24 A HN 0.326 nan 8.150 nan 0.000 0.449 25 Y N -0.616 119.689 120.300 0.007 0.000 2.145 25 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 25 Y C 2.500 178.410 175.900 0.016 0.000 1.145 25 Y CA 1.808 59.918 58.100 0.016 0.000 1.148 25 Y CB -0.422 38.048 38.460 0.016 0.000 0.981 25 Y HN 0.515 nan 8.280 nan 0.000 0.507 26 E N 0.503 120.801 120.200 0.162 0.000 2.085 26 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 26 E C 1.935 178.565 176.600 0.051 0.000 0.994 26 E CA 1.575 58.031 56.400 0.093 0.000 0.801 26 E CB -0.029 29.712 29.700 0.068 0.000 0.743 26 E HN 0.394 nan 8.360 nan 0.000 0.453 27 K N -0.025 120.389 120.400 0.022 0.000 2.057 27 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 27 K C 2.159 178.751 176.600 -0.014 0.000 1.049 27 K CA 1.116 57.398 56.287 -0.007 0.000 0.931 27 K CB -0.145 32.336 32.500 -0.032 0.000 0.714 27 K HN 0.150 nan 8.250 nan 0.000 0.440 28 A N 0.974 123.781 122.820 -0.022 0.000 1.873 28 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 28 A C 2.378 179.975 177.584 0.021 0.000 1.186 28 A CA 1.363 53.388 52.037 -0.020 0.000 0.616 28 A CB -0.641 18.331 19.000 -0.047 0.000 0.823 28 A HN 0.068 nan 8.150 nan 0.000 0.442 29 V N 0.148 120.099 119.914 0.062 0.000 2.343 29 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 29 V C 2.610 178.729 176.094 0.042 0.000 1.051 29 V CA 2.383 64.728 62.300 0.075 0.000 1.036 29 V CB -0.702 31.183 31.823 0.103 0.000 0.654 29 V HN 0.711 nan 8.190 nan 0.000 0.451 30 E N 0.530 120.749 120.200 0.032 0.000 2.077 30 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 30 E C 2.034 178.641 176.600 0.013 0.000 0.989 30 E CA 1.514 57.928 56.400 0.024 0.000 0.800 30 E CB -0.413 29.299 29.700 0.018 0.000 0.746 30 E HN 0.551 nan 8.360 nan 0.000 0.452 31 L N -0.109 121.113 121.223 -0.001 0.000 2.046 31 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 31 L C 2.500 179.357 176.870 -0.021 0.000 1.077 31 L CA 1.114 55.946 54.840 -0.014 0.000 0.747 31 L CB -0.387 41.656 42.059 -0.027 0.000 0.896 31 L HN 0.215 nan 8.230 nan 0.000 0.432 32 I N -1.043 119.506 120.570 -0.034 0.000 2.226 32 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 32 I C 2.435 178.537 176.117 -0.024 0.000 1.100 32 I CA 1.003 62.257 61.300 -0.078 0.000 1.374 32 I CB -0.286 37.633 38.000 -0.134 0.000 1.057 32 I HN -0.000 nan 8.210 nan 0.000 0.413 33 V N 0.806 120.731 119.914 0.019 0.000 2.343 33 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 33 V C 2.493 178.644 176.094 0.094 0.000 1.051 33 V CA 2.234 64.578 62.300 0.073 0.000 1.036 33 V CB -0.641 31.218 31.823 0.060 0.000 0.654 33 V HN 0.519 nan 8.190 nan 0.000 0.451 34 E N -0.454 119.774 120.200 0.048 0.000 2.028 34 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 34 E C 2.299 178.911 176.600 0.020 0.000 0.988 34 E CA 1.264 57.685 56.400 0.035 0.000 0.799 34 E CB -0.054 29.656 29.700 0.018 0.000 0.755 34 E HN 0.512 nan 8.360 nan 0.000 0.447 35 Q N -0.214 119.588 119.800 0.005 0.000 2.096 35 Q HA -0.057 4.283 4.340 -0.000 0.000 0.197 35 Q C 2.218 178.213 176.000 -0.009 0.000 0.964 35 Q CA 0.973 56.772 55.803 -0.008 0.000 0.838 35 Q CB 0.049 28.775 28.738 -0.020 0.000 0.906 35 Q HN 0.368 nan 8.270 nan 0.000 0.444 36 I N -1.169 119.399 120.570 -0.004 0.000 2.681 36 I HA -0.110 4.060 4.170 -0.000 0.000 0.247 36 I C 2.328 178.476 176.117 0.052 0.000 1.091 36 I CA 0.820 62.120 61.300 0.001 0.000 1.442 36 I CB -0.564 37.414 38.000 -0.037 0.000 1.219 36 I HN 0.129 nan 8.210 nan 0.000 0.451 37 H N 0.833 119.896 119.070 -0.011 0.000 2.326 37 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 37 H C 2.423 177.761 175.328 0.016 0.000 1.081 37 H CA 2.063 58.120 56.048 0.015 0.000 1.334 37 H CB 0.138 29.918 29.762 0.030 0.000 1.385 37 H HN 0.079 nan 8.280 nan 0.000 0.504 38 R N 0.094 120.582 120.500 -0.020 0.000 2.064 38 R HA 0.051 4.391 4.340 -0.000 0.000 0.221 38 R C 1.688 177.953 176.300 -0.058 0.000 1.136 38 R CA 1.003 57.057 56.100 -0.075 0.000 0.980 38 R CB 0.168 30.464 30.300 -0.005 0.000 0.876 38 R HN 0.163 nan 8.270 nan 0.000 0.437 39 K N 0.381 120.765 120.400 -0.026 0.000 2.426 39 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 39 K C -0.210 176.375 176.600 -0.025 0.000 1.028 39 K CA 0.149 56.422 56.287 -0.023 0.000 1.047 39 K CB 0.574 33.066 32.500 -0.013 0.000 0.821 39 K HN 0.041 nan 8.250 nan 0.000 0.513 40 K N -0.571 119.812 120.400 -0.028 0.000 3.230 40 K HA -0.139 4.181 4.320 -0.000 0.000 0.285 40 K C 0.323 176.915 176.600 -0.015 0.000 1.196 40 K CA 0.898 57.171 56.287 -0.022 0.000 0.838 40 K CB -2.514 29.970 32.500 -0.027 0.000 1.262 40 K HN 0.458 nan 8.250 nan 0.000 0.492 41 G N 1.156 109.947 108.800 -0.016 0.000 2.553 41 G HA2 0.341 4.301 3.960 -0.000 0.000 0.278 41 G HA3 0.341 4.301 3.960 -0.000 0.000 0.278 41 G C 0.112 174.999 174.900 -0.021 0.000 1.349 41 G CA -0.201 44.888 45.100 -0.018 0.000 1.037 41 G HN 0.278 nan 8.290 nan 0.000 0.508 42 K N -1.595 118.789 120.400 -0.027 0.000 2.340 42 K HA 0.643 4.963 4.320 -0.000 0.000 0.244 42 K C -1.462 175.103 176.600 -0.057 0.000 0.973 42 K CA -1.036 55.230 56.287 -0.036 0.000 0.828 42 K CB 2.109 34.598 32.500 -0.019 0.000 1.226 42 K HN 0.302 nan 8.250 nan 0.000 0.437 43 L N 2.362 123.532 121.223 -0.089 0.000 2.261 43 L HA 0.240 4.580 4.340 -0.000 0.000 0.289 43 L C -1.243 175.594 176.870 -0.055 0.000 1.059 43 L CA -0.286 54.483 54.840 -0.118 0.000 0.816 43 L CB 1.222 43.118 42.059 -0.272 0.000 1.191 43 L HN 0.487 nan 8.230 nan 0.000 0.431 44 V N 4.544 124.434 119.914 -0.041 0.000 2.364 44 V HA 0.434 4.554 4.120 -0.000 0.000 0.272 44 V C 0.558 176.636 176.094 -0.027 0.000 1.036 44 V CA -0.293 61.988 62.300 -0.032 0.000 0.880 44 V CB 1.085 32.877 31.823 -0.051 0.000 0.991 44 V HN 0.890 nan 8.190 nan 0.000 0.460 45 T N 1.851 116.410 114.554 0.009 0.000 2.943 45 T HA 0.781 5.131 4.350 -0.000 0.000 0.284 45 T C -0.240 174.415 174.700 -0.075 0.000 1.015 45 T CA -0.618 61.514 62.100 0.054 0.000 1.042 45 T CB 1.908 70.895 68.868 0.199 0.000 1.055 45 T HN 0.632 nan 8.240 nan 0.000 0.500 46 S N -0.266 115.409 115.700 -0.040 0.000 2.567 46 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 46 S C -0.656 173.958 174.600 0.024 0.000 1.152 46 S CA 0.001 58.079 58.200 -0.202 0.000 0.835 46 S CB 1.220 64.233 63.200 -0.312 0.000 1.115 46 S HN 1.660 nan 8.310 nan 0.000 0.459 50 K N -0.235 120.182 120.400 0.029 0.000 2.097 50 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 50 K C 2.592 179.204 176.600 0.019 0.000 1.049 50 K CA 2.005 58.302 56.287 0.017 0.000 0.933 50 K CB -0.375 32.135 32.500 0.017 0.000 0.717 50 K HN 0.472 nan 8.250 nan 0.000 0.442 51 A N 0.667 123.507 122.820 0.033 0.000 1.933 51 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 51 A C 2.308 179.929 177.584 0.061 0.000 1.175 51 A CA 1.908 53.972 52.037 0.045 0.000 0.628 51 A CB -1.095 17.935 19.000 0.049 0.000 0.814 51 A HN 0.530 nan 8.150 nan 0.000 0.444 52 G N -0.999 107.845 108.800 0.072 0.000 2.432 52 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 52 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 52 G C 1.562 176.422 174.900 -0.068 0.000 1.135 52 G CA 0.959 46.136 45.100 0.128 0.000 0.767 52 G HN 0.645 nan 8.290 nan 0.000 0.550 53 Q N -0.366 119.381 119.800 -0.089 0.000 2.224 53 Q HA 0.011 4.351 4.340 -0.000 0.000 0.203 53 Q C 2.504 178.449 176.000 -0.090 0.000 0.970 53 Q CA 0.545 56.259 55.803 -0.147 0.000 0.865 53 Q CB -0.067 28.619 28.738 -0.087 0.000 0.922 53 Q HN 0.381 nan 8.270 nan 0.000 0.445 54 I N 0.919 121.475 120.570 -0.024 0.000 2.226 54 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 54 I C 1.479 177.617 176.117 0.035 0.000 1.100 54 I CA 0.597 61.902 61.300 0.008 0.000 1.374 54 I CB -1.718 36.301 38.000 0.032 0.000 1.057 54 I HN 0.069 nan 8.210 nan 0.000 0.413 58 I N 1.486 122.095 120.570 0.064 0.000 2.252 58 I HA 0.006 4.176 4.170 -0.000 0.000 0.245 58 I C 2.562 178.800 176.117 0.202 0.000 1.102 58 I CA 1.447 62.808 61.300 0.102 0.000 1.385 58 I CB -0.360 37.745 38.000 0.174 0.000 1.064 58 I HN 0.388 nan 8.210 nan 0.000 0.414 59 A N 0.423 123.371 122.820 0.213 0.000 1.883 59 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 59 A C 2.395 180.073 177.584 0.156 0.000 1.186 59 A CA 2.634 54.804 52.037 0.221 0.000 0.624 59 A CB -1.199 17.919 19.000 0.195 0.000 0.822 59 A HN 0.375 nan 8.150 nan 0.000 0.444 60 T N -0.155 114.451 114.554 0.086 0.000 2.746 60 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 60 T C 1.995 176.705 174.700 0.016 0.000 1.039 60 T CA 1.976 64.098 62.100 0.037 0.000 1.142 60 T CB -0.523 68.355 68.868 0.017 0.000 0.866 60 T HN 0.621 nan 8.240 nan 0.000 0.444 61 T N 1.547 116.097 114.554 -0.007 0.000 2.777 61 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 61 T C 1.578 176.196 174.700 -0.138 0.000 1.040 61 T CA 0.902 62.947 62.100 -0.090 0.000 1.141 61 T CB -0.470 68.289 68.868 -0.181 0.000 0.868 61 T HN 0.244 nan 8.240 nan 0.000 0.444 62 F N 1.371 121.303 119.950 -0.029 0.000 2.102 62 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 62 F C 2.861 178.605 175.800 -0.093 0.000 1.105 62 F CA 0.093 58.056 58.000 -0.061 0.000 1.239 62 F CB -1.183 37.800 39.000 -0.028 0.000 0.991 62 F HN 0.191 nan 8.300 nan 0.000 0.474 63 C N -0.646 118.726 119.300 0.121 0.000 2.401 63 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 63 C C 2.951 177.905 174.990 -0.060 0.000 1.233 63 C CA 1.604 60.633 59.018 0.018 0.000 1.753 63 C CB -1.413 26.323 27.740 -0.008 0.000 2.029 63 C HN 0.427 nan 8.230 nan 0.000 0.478 64 S N 0.098 115.751 115.700 -0.077 0.000 2.442 64 S HA -0.123 4.347 4.470 -0.000 0.000 0.236 64 S C 1.570 176.139 174.600 -0.052 0.000 1.007 64 S CA 1.758 59.909 58.200 -0.081 0.000 0.965 64 S CB -0.391 62.835 63.200 0.043 0.000 0.773 64 S HN 0.913 nan 8.310 nan 0.000 0.504 65 T N -2.464 111.923 114.554 -0.278 0.000 3.228 65 T HA 0.547 4.897 4.350 -0.000 0.000 0.278 65 T C 1.003 174.939 174.700 -1.274 0.000 1.014 65 T CA 0.314 61.854 62.100 -0.935 0.000 0.904 65 T CB 0.507 69.073 68.868 -0.503 0.000 1.110 65 T HN 0.425 nan 8.240 nan 0.000 0.541 66 G N 1.748 110.219 108.800 -0.547 0.000 2.132 66 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.234 66 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.234 66 G C -0.099 174.821 174.900 0.032 0.000 0.989 66 G CA -0.160 44.887 45.100 -0.088 0.000 0.676 66 G HN 0.563 nan 8.290 nan 0.000 0.522 67 I N 1.321 121.909 120.570 0.029 0.000 2.428 67 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 67 I C -2.275 173.869 176.117 0.045 0.000 1.040 67 I CA -2.741 58.595 61.300 0.059 0.000 1.171 67 I CB 1.105 39.165 38.000 0.099 0.000 1.312 67 I HN -0.181 nan 8.210 nan 0.000 0.470 68 P HA 0.027 nan 4.420 nan 0.000 0.261 68 P C -0.145 177.158 177.300 0.004 0.000 1.183 68 P CA 0.594 63.706 63.100 0.020 0.000 0.761 68 P CB 0.679 32.388 31.700 0.015 0.000 0.785 69 S N 2.570 118.289 115.700 0.032 0.000 2.533 69 S HA 0.637 5.107 4.470 -0.000 0.000 0.271 69 S C -1.550 173.090 174.600 0.066 0.000 1.143 69 S CA -0.643 57.581 58.200 0.039 0.000 0.891 69 S CB 1.104 64.356 63.200 0.086 0.000 1.105 69 S HN 0.198 nan 8.310 nan 0.000 0.468 70 V N 4.879 124.833 119.914 0.067 0.000 2.925 70 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 70 V C -1.374 174.803 176.094 0.138 0.000 1.104 70 V CA -0.919 61.439 62.300 0.098 0.000 0.954 70 V CB 1.943 33.803 31.823 0.060 0.000 1.022 70 V HN 0.912 nan 8.190 nan 0.000 0.427 71 F N 6.836 126.806 119.950 0.032 0.000 2.438 71 F HA 0.646 5.173 4.527 -0.000 0.000 0.356 71 F C -0.571 175.251 175.800 0.036 0.000 1.099 71 F CA -0.352 57.669 58.000 0.034 0.000 1.185 71 F CB 1.372 40.398 39.000 0.043 0.000 1.115 71 F HN 0.498 nan 8.300 nan 0.000 0.526 72 L N 7.514 128.375 121.223 -0.603 0.000 2.280 72 L HA 0.307 4.647 4.340 -0.000 0.000 0.287 72 L C -0.743 175.626 176.870 -0.834 0.000 1.023 72 L CA -0.435 54.116 54.840 -0.482 0.000 0.819 72 L CB 0.348 42.246 42.059 -0.268 0.000 1.212 72 L HN 0.606 nan 8.230 nan 0.000 0.420 73 H N 7.300 126.039 119.070 -0.552 0.000 2.929 73 H HA 0.197 4.753 4.556 -0.000 0.000 0.317 73 H C -1.931 173.280 175.328 -0.195 0.000 1.031 73 H CA -1.191 54.660 56.048 -0.328 0.000 1.466 73 H CB 1.579 31.373 29.762 0.054 0.000 1.482 73 H HN 0.540 nan 8.280 nan 0.000 0.561 74 P HA -0.056 nan 4.420 nan 0.000 0.225 74 P C 1.097 178.406 177.300 0.016 0.000 1.156 74 P CA 0.596 63.582 63.100 -0.190 0.000 0.787 74 P CB 0.529 32.088 31.700 -0.235 0.000 0.802 75 S N 0.296 116.138 115.700 0.236 0.000 2.377 75 S HA -0.054 4.416 4.470 -0.000 0.000 0.223 75 S C 1.806 176.586 174.600 0.300 0.000 1.030 75 S CA 0.820 59.190 58.200 0.282 0.000 0.970 75 S CB -0.639 62.748 63.200 0.311 0.000 0.830 75 S HN 0.160 nan 8.310 nan 0.000 0.473 76 E N 2.055 122.447 120.200 0.320 0.000 2.153 76 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 76 E C 2.239 178.936 176.600 0.163 0.000 0.988 76 E CA 0.950 57.459 56.400 0.183 0.000 0.811 76 E CB -0.511 29.246 29.700 0.095 0.000 0.746 76 E HN 0.499 nan 8.360 nan 0.000 0.466 77 A N 1.325 124.206 122.820 0.101 0.000 1.978 77 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 77 A C 1.962 179.557 177.584 0.017 0.000 1.170 77 A CA 1.390 53.443 52.037 0.027 0.000 0.636 77 A CB -0.466 18.513 19.000 -0.034 0.000 0.810 77 A HN 0.254 nan 8.150 nan 0.000 0.448 78 Q N -1.188 118.628 119.800 0.028 0.000 2.444 78 Q HA 0.001 4.341 4.340 -0.000 0.000 0.206 78 Q C 0.280 176.101 176.000 -0.297 0.000 0.948 78 Q CA 0.458 56.196 55.803 -0.109 0.000 0.946 78 Q CB 0.057 28.723 28.738 -0.120 0.000 1.027 78 Q HN 0.806 nan 8.270 nan 0.000 0.513 79 H N -1.682 117.387 119.070 -0.002 0.000 2.581 79 H HA 0.261 4.817 4.556 -0.000 0.000 0.275 79 H C 0.930 176.255 175.328 -0.005 0.000 1.126 79 H CA 0.655 56.701 56.048 -0.003 0.000 1.097 79 H CB 1.533 31.293 29.762 -0.003 0.000 1.626 79 H HN 0.412 nan 8.280 nan 0.000 0.565 80 G N 0.931 109.761 108.800 0.050 0.000 2.545 80 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.195 80 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.195 80 G C 0.801 175.714 174.900 0.020 0.000 1.009 80 G CA 0.067 45.184 45.100 0.027 0.000 0.703 80 G HN 0.247 nan 8.290 nan 0.000 0.479 81 D N 0.457 120.877 120.400 0.033 0.000 2.310 81 D HA 0.045 4.685 4.640 -0.000 0.000 0.212 81 D C 2.412 178.709 176.300 -0.004 0.000 0.965 81 D CA 0.714 54.725 54.000 0.018 0.000 0.879 81 D CB 0.001 40.819 40.800 0.029 0.000 0.921 81 D HN 0.374 nan 8.370 nan 0.000 0.510 82 L N 0.747 121.963 121.223 -0.012 0.000 2.129 82 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 82 L C 2.145 179.000 176.870 -0.024 0.000 1.087 82 L CA 1.634 56.457 54.840 -0.028 0.000 0.757 82 L CB -0.692 41.347 42.059 -0.034 0.000 0.896 82 L HN 0.071 nan 8.230 nan 0.000 0.434 83 G N -0.904 107.887 108.800 -0.016 0.000 2.586 83 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 83 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 83 G C 1.616 176.509 174.900 -0.012 0.000 1.128 83 G CA 0.663 45.755 45.100 -0.014 0.000 0.774 83 G HN 0.529 nan 8.290 nan 0.000 0.543 84 I N -0.012 120.551 120.570 -0.013 0.000 2.454 84 I HA 0.028 4.198 4.170 -0.000 0.000 0.254 84 I C 0.866 176.973 176.117 -0.016 0.000 1.156 84 I CA 0.176 61.469 61.300 -0.012 0.000 1.433 84 I CB 0.075 38.067 38.000 -0.013 0.000 1.082 84 I HN 0.005 nan 8.210 nan 0.000 0.432 85 L N 1.736 122.945 121.223 -0.022 0.000 2.453 85 L HA 0.057 4.397 4.340 -0.000 0.000 0.272 85 L C -0.036 176.822 176.870 -0.019 0.000 1.182 85 L CA 0.517 55.343 54.840 -0.023 0.000 0.858 85 L CB 0.559 42.602 42.059 -0.028 0.000 1.120 85 L HN 0.252 nan 8.230 nan 0.000 0.474 86 Q N 1.637 121.427 119.800 -0.017 0.000 2.445 86 Q HA 0.325 4.665 4.340 -0.000 0.000 0.281 86 Q C -0.887 175.104 176.000 -0.015 0.000 1.101 86 Q CA -0.955 54.839 55.803 -0.015 0.000 0.833 86 Q CB 2.258 30.989 28.738 -0.013 0.000 1.416 86 Q HN 0.482 nan 8.270 nan 0.000 0.451 87 E N 0.885 121.076 120.200 -0.015 0.000 2.413 87 E HA -0.112 4.238 4.350 -0.000 0.000 0.263 87 E C -0.362 176.231 176.600 -0.013 0.000 1.015 87 E CA 0.390 56.782 56.400 -0.014 0.000 0.916 87 E CB 0.233 29.924 29.700 -0.014 0.000 0.947 87 E HN 0.578 nan 8.360 nan 0.000 0.440 88 N N 1.668 120.361 118.700 -0.011 0.000 2.965 88 N HA -0.166 4.574 4.740 -0.000 0.000 0.232 88 N C -0.927 174.575 175.510 -0.013 0.000 0.913 88 N CA 1.181 54.224 53.050 -0.011 0.000 0.981 88 N CB -1.142 37.338 38.487 -0.012 0.000 1.077 88 N HN 0.515 nan 8.380 nan 0.000 0.589 89 D N 0.798 121.190 120.400 -0.014 0.000 2.363 89 D HA 0.410 5.050 4.640 -0.000 0.000 0.240 89 D C 0.495 176.787 176.300 -0.012 0.000 1.236 89 D CA 0.123 54.113 54.000 -0.018 0.000 0.927 89 D CB 0.691 41.480 40.800 -0.019 0.000 1.150 89 D HN 0.186 nan 8.370 nan 0.000 0.458 90 L N 0.744 121.956 121.223 -0.020 0.000 2.455 90 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 90 L C -1.780 175.087 176.870 -0.004 0.000 0.968 90 L CA -0.672 54.164 54.840 -0.008 0.000 0.827 90 L CB 1.654 43.692 42.059 -0.035 0.000 1.317 90 L HN 0.160 nan 8.230 nan 0.000 0.407 91 L N 4.662 125.911 121.223 0.042 0.000 2.307 91 L HA 0.572 4.912 4.340 -0.000 0.000 0.282 91 L C -0.822 176.094 176.870 0.078 0.000 1.051 91 L CA -0.130 54.736 54.840 0.044 0.000 0.804 91 L CB 1.534 43.620 42.059 0.044 0.000 1.197 91 L HN 0.628 nan 8.230 nan 0.000 0.431 92 L N 5.385 126.636 121.223 0.046 0.000 2.318 92 L HA 0.556 4.896 4.340 -0.000 0.000 0.277 92 L C -1.261 175.651 176.870 0.070 0.000 1.008 92 L CA -0.045 54.839 54.840 0.074 0.000 0.846 92 L CB 0.809 42.909 42.059 0.068 0.000 1.220 92 L HN 0.394 nan 8.230 nan 0.000 0.423 93 L N 6.082 127.361 121.223 0.093 0.000 2.307 93 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 93 L C -0.532 176.380 176.870 0.070 0.000 1.023 93 L CA -0.581 54.287 54.840 0.047 0.000 0.810 93 L CB 1.789 43.850 42.059 0.003 0.000 1.231 93 L HN 0.501 nan 8.230 nan 0.000 0.423 94 I N 2.285 122.889 120.570 0.057 0.000 2.382 94 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 94 I C -0.195 175.949 176.117 0.045 0.000 1.002 94 I CA -0.167 61.172 61.300 0.065 0.000 1.135 94 I CB 1.857 39.906 38.000 0.082 0.000 1.288 94 I HN 0.508 nan 8.210 nan 0.000 0.448 95 S N 4.584 120.311 115.700 0.045 0.000 2.776 95 S HA 0.234 4.704 4.470 -0.000 0.000 0.284 95 S C 0.393 175.017 174.600 0.040 0.000 1.160 95 S CA -0.654 57.566 58.200 0.033 0.000 1.051 95 S CB 1.013 64.227 63.200 0.023 0.000 1.037 95 S HN 0.667 nan 8.310 nan 0.000 0.485 96 N N 3.460 122.183 118.700 0.039 0.000 2.058 96 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 96 N C 1.967 177.499 175.510 0.036 0.000 1.037 96 N CA 2.489 55.565 53.050 0.043 0.000 0.848 96 N CB -0.260 38.252 38.487 0.042 0.000 1.021 96 N HN 0.701 nan 8.380 nan 0.000 0.422 97 S N -1.456 114.259 115.700 0.025 0.000 2.447 97 S HA 0.078 4.548 4.470 -0.000 0.000 0.233 97 S C 1.620 176.229 174.600 0.016 0.000 1.006 97 S CA 1.122 59.331 58.200 0.015 0.000 0.957 97 S CB -0.709 62.497 63.200 0.010 0.000 0.773 97 S HN 0.614 nan 8.310 nan 0.000 0.507 98 G N 2.142 110.956 108.800 0.023 0.000 2.155 98 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 98 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 98 G C 0.327 175.239 174.900 0.019 0.000 0.983 98 G CA 0.582 45.699 45.100 0.028 0.000 0.676 98 G HN 0.881 nan 8.290 nan 0.000 0.528 99 K N -0.786 119.619 120.400 0.009 0.000 2.761 99 K HA 0.303 4.623 4.320 -0.000 0.000 0.196 99 K C 0.061 176.658 176.600 -0.004 0.000 1.134 99 K CA -0.145 56.143 56.287 0.001 0.000 1.082 99 K CB 0.152 32.653 32.500 0.001 0.000 0.768 99 K HN 0.111 nan 8.250 nan 0.000 0.475 100 T N 2.244 116.795 114.554 -0.005 0.000 2.871 100 T HA -0.013 4.337 4.350 -0.000 0.000 0.296 100 T C 1.138 175.828 174.700 -0.017 0.000 0.998 100 T CA 0.061 62.157 62.100 -0.007 0.000 1.162 100 T CB 1.291 70.153 68.868 -0.010 0.000 0.947 100 T HN 0.360 nan 8.240 nan 0.000 0.536 101 R N 2.485 122.980 120.500 -0.009 0.000 2.112 101 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 101 R C 1.721 178.008 176.300 -0.020 0.000 1.137 101 R CA 2.096 58.191 56.100 -0.010 0.000 0.944 101 R CB -0.072 30.230 30.300 0.003 0.000 0.857 101 R HN 0.607 nan 8.270 nan 0.000 0.435 102 E N 0.041 120.229 120.200 -0.018 0.000 2.208 102 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 102 E C 1.783 178.341 176.600 -0.070 0.000 0.988 102 E CA 0.770 57.153 56.400 -0.029 0.000 0.828 102 E CB 0.045 29.735 29.700 -0.016 0.000 0.763 102 E HN 0.373 nan 8.360 nan 0.000 0.478 103 I N 0.006 120.528 120.570 -0.080 0.000 2.406 103 I HA -0.142 4.028 4.170 -0.000 0.000 0.249 103 I C 2.011 178.047 176.117 -0.136 0.000 1.122 103 I CA 0.710 61.939 61.300 -0.118 0.000 1.431 103 I CB -0.720 37.222 38.000 -0.098 0.000 1.087 103 I HN 0.016 nan 8.210 nan 0.000 0.424 104 V N 1.134 120.992 119.914 -0.093 0.000 2.295 104 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 104 V C 2.431 178.470 176.094 -0.090 0.000 1.049 104 V CA 1.737 63.984 62.300 -0.089 0.000 1.024 104 V CB -0.699 31.094 31.823 -0.050 0.000 0.648 104 V HN 0.407 nan 8.190 nan 0.000 0.447 105 E N -0.204 119.954 120.200 -0.070 0.000 2.077 105 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 105 E C 2.132 178.685 176.600 -0.079 0.000 0.989 105 E CA 1.381 57.745 56.400 -0.060 0.000 0.800 105 E CB -0.269 29.406 29.700 -0.041 0.000 0.746 105 E HN 0.426 nan 8.360 nan 0.000 0.452 106 L N 1.251 122.412 121.223 -0.103 0.000 2.012 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 106 L C 2.563 179.344 176.870 -0.149 0.000 1.073 106 L CA 2.541 57.307 54.840 -0.123 0.000 0.748 106 L CB -1.084 40.883 42.059 -0.153 0.000 0.891 106 L HN 0.247 nan 8.230 nan 0.000 0.431 107 T N -3.347 111.079 114.554 -0.212 0.000 2.746 107 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 107 T C 1.867 176.497 174.700 -0.115 0.000 1.039 107 T CA 1.452 63.389 62.100 -0.271 0.000 1.142 107 T CB -0.536 68.050 68.868 -0.470 0.000 0.866 107 T HN 0.406 nan 8.240 nan 0.000 0.444 108 Q N 1.032 120.785 119.800 -0.079 0.000 2.050 108 Q HA 0.101 4.441 4.340 -0.000 0.000 0.202 108 Q C 2.246 178.255 176.000 0.014 0.000 0.980 108 Q CA 1.471 57.266 55.803 -0.014 0.000 0.840 108 Q CB -0.756 27.968 28.738 -0.023 0.000 0.898 108 Q HN 0.657 nan 8.270 nan 0.000 0.424 109 L N -0.425 120.783 121.223 -0.024 0.000 2.046 109 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 109 L C 2.354 179.214 176.870 -0.018 0.000 1.077 109 L CA 1.087 55.912 54.840 -0.025 0.000 0.747 109 L CB -0.747 41.284 42.059 -0.046 0.000 0.896 109 L HN 0.319 nan 8.230 nan 0.000 0.432 110 A N -0.746 122.059 122.820 -0.025 0.000 1.933 110 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 110 A C 2.079 179.677 177.584 0.022 0.000 1.175 110 A CA 1.844 53.868 52.037 -0.020 0.000 0.628 110 A CB -0.789 18.182 19.000 -0.048 0.000 0.814 110 A HN 0.488 nan 8.150 nan 0.000 0.444 111 H N 0.497 119.543 119.070 -0.040 0.000 2.353 111 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 111 H C 1.952 177.272 175.328 -0.013 0.000 1.090 111 H CA 1.978 58.019 56.048 -0.013 0.000 1.327 111 H CB -0.060 29.701 29.762 -0.001 0.000 1.383 111 H HN 0.420 nan 8.280 nan 0.000 0.508 112 N N 0.114 118.809 118.700 -0.007 0.000 2.120 112 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 112 N C 1.984 177.443 175.510 -0.085 0.000 1.024 112 N CA 1.104 54.119 53.050 -0.058 0.000 0.852 112 N CB -0.526 37.953 38.487 -0.014 0.000 1.003 112 N HN 0.331 nan 8.380 nan 0.000 0.424 113 L N 0.295 121.480 121.223 -0.063 0.000 2.027 113 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 113 L C 0.145 176.971 176.870 -0.074 0.000 1.074 113 L CA 1.550 56.355 54.840 -0.058 0.000 0.745 113 L CB -0.215 41.819 42.059 -0.043 0.000 0.898 113 L HN 0.111 nan 8.230 nan 0.000 0.433 114 N N -1.358 117.288 118.700 -0.091 0.000 2.653 114 N HA 0.237 4.977 4.740 -0.000 0.000 0.261 114 N C -2.376 173.054 175.510 -0.133 0.000 1.216 114 N CA -1.680 51.317 53.050 -0.089 0.000 0.784 114 N CB 1.126 39.586 38.487 -0.045 0.000 1.327 114 N HN -0.119 nan 8.380 nan 0.000 0.539 115 P HA 0.050 nan 4.420 nan 0.000 0.225 115 P C 1.164 178.418 177.300 -0.077 0.000 1.148 115 P CA 0.749 63.594 63.100 -0.424 0.000 0.779 115 P CB 0.158 31.593 31.700 -0.442 0.000 0.780 116 G N -0.456 108.324 108.800 -0.034 0.000 2.650 116 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.214 116 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.214 116 G C 0.587 175.516 174.900 0.047 0.000 1.136 116 G CA -0.194 44.917 45.100 0.018 0.000 0.789 116 G HN 0.221 nan 8.290 nan 0.000 0.536 117 L N 0.889 122.147 121.223 0.057 0.000 2.490 117 L HA 0.171 4.511 4.340 -0.000 0.000 0.274 117 L C 0.490 177.440 176.870 0.134 0.000 1.201 117 L CA 0.360 55.246 54.840 0.077 0.000 0.869 117 L CB 0.653 42.753 42.059 0.069 0.000 1.123 117 L HN 0.064 nan 8.230 nan 0.000 0.484 118 K N 3.262 123.727 120.400 0.108 0.000 2.185 118 K HA 0.681 5.001 4.320 -0.000 0.000 0.240 118 K C -0.945 175.778 176.600 0.205 0.000 0.983 118 K CA -0.597 55.755 56.287 0.108 0.000 0.873 118 K CB 2.002 34.514 32.500 0.020 0.000 1.118 118 K HN 0.393 nan 8.250 nan 0.000 0.441 119 F N -0.862 119.076 119.950 -0.019 0.000 2.591 119 F HA 0.582 5.109 4.527 -0.000 0.000 0.309 119 F C -1.251 174.529 175.800 -0.033 0.000 1.098 119 F CA -1.191 56.792 58.000 -0.028 0.000 0.937 119 F CB 0.762 39.746 39.000 -0.026 0.000 1.250 119 F HN 0.237 nan 8.300 nan 0.000 0.447 120 I N 3.718 124.352 120.570 0.105 0.000 2.412 120 I HA 0.575 4.745 4.170 -0.000 0.000 0.296 120 I C -0.851 175.348 176.117 0.137 0.000 0.987 120 I CA -1.270 60.036 61.300 0.010 0.000 1.180 120 I CB 1.906 39.907 38.000 0.002 0.000 1.340 120 I HN 0.514 nan 8.210 nan 0.000 0.455 121 V N 7.220 127.181 119.914 0.077 0.000 2.495 121 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 121 V C -0.083 176.042 176.094 0.052 0.000 1.031 121 V CA -0.504 61.875 62.300 0.132 0.000 0.871 121 V CB 2.001 33.927 31.823 0.172 0.000 0.988 121 V HN 0.463 nan 8.190 nan 0.000 0.432 122 I N 4.214 124.822 120.570 0.063 0.000 2.339 122 I HA 0.583 4.752 4.170 -0.000 0.000 0.290 122 I C 0.073 176.223 176.117 0.055 0.000 0.994 122 I CA 0.145 61.473 61.300 0.047 0.000 1.191 122 I CB 1.820 39.858 38.000 0.063 0.000 1.343 122 I HN 0.655 nan 8.210 nan 0.000 0.458 123 T N 2.818 117.403 114.554 0.050 0.000 2.853 123 T HA 0.428 4.778 4.350 -0.000 0.000 0.311 123 T C 0.679 175.421 174.700 0.069 0.000 1.307 123 T CA -0.277 61.857 62.100 0.056 0.000 1.019 123 T CB 1.656 70.555 68.868 0.052 0.000 1.264 123 T HN 0.686 nan 8.240 nan 0.000 0.497 124 G N 1.825 110.672 108.800 0.079 0.000 2.880 124 G HA2 0.120 4.080 3.960 -0.000 0.000 0.209 124 G HA3 0.120 4.080 3.960 -0.000 0.000 0.209 124 G C 0.467 175.438 174.900 0.119 0.000 1.157 124 G CA -0.035 45.139 45.100 0.123 0.000 0.779 124 G HN 0.594 nan 8.290 nan 0.000 0.539 125 N N 0.196 118.935 118.700 0.064 0.000 2.746 125 N HA 0.279 5.019 4.740 -0.000 0.000 0.250 125 N C -1.925 173.605 175.510 0.033 0.000 1.146 125 N CA -2.122 50.946 53.050 0.030 0.000 0.828 125 N CB 2.188 40.674 38.487 -0.003 0.000 1.158 125 N HN -0.129 nan 8.380 nan 0.000 0.519 126 P HA 0.021 nan 4.420 nan 0.000 0.234 126 P C -0.141 177.167 177.300 0.013 0.000 1.167 126 P CA 0.798 63.913 63.100 0.027 0.000 0.763 126 P CB 0.535 32.255 31.700 0.032 0.000 0.835 127 D N -0.432 119.974 120.400 0.010 0.000 2.339 127 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 127 D C 1.050 177.352 176.300 0.002 0.000 1.050 127 D CA 0.350 54.351 54.000 0.002 0.000 0.856 127 D CB 0.053 40.851 40.800 -0.003 0.000 0.922 127 D HN 0.269 nan 8.370 nan 0.000 0.518 128 S N 0.819 116.524 115.700 0.008 0.000 2.608 128 S HA 0.163 4.633 4.470 -0.000 0.000 0.261 128 S C -1.452 173.158 174.600 0.018 0.000 1.314 128 S CA -0.990 57.217 58.200 0.011 0.000 0.992 128 S CB 1.649 64.859 63.200 0.018 0.000 0.935 128 S HN -0.181 nan 8.310 nan 0.000 0.564 129 P HA -0.141 nan 4.420 nan 0.000 0.214 129 P C 1.704 179.039 177.300 0.058 0.000 1.163 129 P CA 1.192 64.308 63.100 0.026 0.000 0.889 129 P CB -0.179 31.530 31.700 0.016 0.000 0.790 130 L N -0.694 120.573 121.223 0.074 0.000 2.013 130 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 130 L C 2.776 179.754 176.870 0.180 0.000 1.073 130 L CA 1.911 56.845 54.840 0.156 0.000 0.753 130 L CB -1.276 40.854 42.059 0.119 0.000 0.890 130 L HN -0.043 nan 8.230 nan 0.000 0.432 131 A N -0.864 122.009 122.820 0.088 0.000 1.883 131 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 131 A C 2.484 180.063 177.584 -0.009 0.000 1.186 131 A CA 2.250 54.308 52.037 0.034 0.000 0.624 131 A CB -0.679 18.332 19.000 0.020 0.000 0.822 131 A HN 0.401 nan 8.150 nan 0.000 0.444 132 S N 0.009 115.712 115.700 0.005 0.000 2.383 132 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 132 S C 1.761 176.339 174.600 -0.037 0.000 1.026 132 S CA 1.525 59.714 58.200 -0.017 0.000 0.981 132 S CB -0.317 62.880 63.200 -0.006 0.000 0.818 132 S HN 0.898 nan 8.310 nan 0.000 0.472 133 E N 1.804 122.007 120.200 0.005 0.000 2.478 133 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 133 E C 0.665 177.133 176.600 -0.220 0.000 1.045 133 E CA 0.199 56.596 56.400 -0.005 0.000 0.868 133 E CB -0.142 29.627 29.700 0.115 0.000 0.885 133 E HN 0.399 nan 8.360 nan 0.000 0.505 134 S N 0.671 116.124 115.700 -0.412 0.000 2.579 134 S HA -0.014 4.456 4.470 -0.000 0.000 0.275 134 S C 0.565 174.772 174.600 -0.654 0.000 1.345 134 S CA -0.320 57.230 58.200 -1.083 0.000 1.031 134 S CB 1.113 63.928 63.200 -0.641 0.000 0.892 134 S HN 0.091 nan 8.310 nan 0.000 0.529 135 D N 0.348 120.334 120.400 -0.690 0.000 2.149 135 D HA 0.037 4.677 4.640 -0.000 0.000 0.201 135 D C 0.158 176.311 176.300 -0.245 0.000 0.972 135 D CA 1.198 54.992 54.000 -0.342 0.000 0.835 135 D CB 0.086 40.734 40.800 -0.252 0.000 0.966 135 D HN 0.350 nan 8.370 nan 0.000 0.476 136 V N 0.400 120.159 119.914 -0.260 0.000 2.808 136 V HA 0.219 4.339 4.120 -0.000 0.000 0.308 136 V C -0.715 175.275 176.094 -0.174 0.000 1.099 136 V CA -1.035 61.157 62.300 -0.181 0.000 0.920 136 V CB 2.681 34.418 31.823 -0.144 0.000 1.014 136 V HN 0.145 nan 8.190 nan 0.000 0.425 137 C N 6.636 125.849 119.300 -0.146 0.000 2.340 137 C HA 0.761 5.221 4.460 -0.000 0.000 0.323 137 C C -0.595 174.314 174.990 -0.136 0.000 1.260 137 C CA -0.443 58.509 59.018 -0.110 0.000 1.464 137 C CB -0.373 27.321 27.740 -0.077 0.000 2.156 137 C HN 0.854 nan 8.230 nan 0.000 0.476 138 L N 5.753 126.893 121.223 -0.138 0.000 2.280 138 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 138 L C 0.478 177.315 176.870 -0.055 0.000 1.023 138 L CA 0.097 54.823 54.840 -0.190 0.000 0.819 138 L CB 1.528 43.419 42.059 -0.279 0.000 1.212 138 L HN 0.718 nan 8.230 nan 0.000 0.420 139 S N 0.458 116.147 115.700 -0.018 0.000 2.562 139 S HA 0.200 4.670 4.470 -0.000 0.000 0.275 139 S C 1.249 175.883 174.600 0.057 0.000 1.281 139 S CA -0.260 57.960 58.200 0.035 0.000 1.045 139 S CB 1.252 64.479 63.200 0.045 0.000 0.962 139 S HN 0.768 nan 8.310 nan 0.000 0.503 140 T N 1.476 116.066 114.554 0.060 0.000 3.085 140 T HA 0.230 4.580 4.350 -0.000 0.000 0.263 140 T C 1.509 176.209 174.700 -0.000 0.000 1.127 140 T CA 0.795 62.925 62.100 0.050 0.000 1.103 140 T CB -0.611 68.292 68.868 0.059 0.000 0.921 140 T HN 1.639 nan 8.240 nan 0.000 0.510 141 G N 2.714 111.488 108.800 -0.044 0.000 2.159 141 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.256 141 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.256 141 G C 0.221 174.767 174.900 -0.590 0.000 0.977 141 G CA 0.663 45.621 45.100 -0.236 0.000 0.652 141 G HN 1.692 nan 8.290 nan 0.000 0.531 142 H N -1.619 117.466 119.070 0.025 0.000 2.133 142 H HA -0.023 4.533 4.556 -0.000 0.000 0.319 142 H C -1.316 174.023 175.328 0.018 0.000 0.911 142 H CA 0.470 56.530 56.048 0.020 0.000 1.058 142 H CB -2.027 27.745 29.762 0.018 0.000 1.594 142 H HN 0.584 nan 8.280 nan 0.000 0.331 143 P HA 0.309 nan 4.420 nan 0.000 0.272 143 P C 0.174 177.510 177.300 0.060 0.000 1.223 143 P CA 0.157 63.264 63.100 0.011 0.000 0.784 143 P CB 0.904 32.603 31.700 -0.001 0.000 0.923 144 A N 2.549 125.400 122.820 0.051 0.000 2.477 144 A HA 0.114 4.434 4.320 -0.000 0.000 0.246 144 A C 0.670 178.275 177.584 0.034 0.000 1.078 144 A CA -0.249 51.816 52.037 0.047 0.000 0.770 144 A CB -0.285 18.738 19.000 0.037 0.000 1.011 144 A HN 0.504 nan 8.150 nan 0.000 0.494 145 E N 1.170 121.390 120.200 0.033 0.000 2.390 145 E HA 0.135 4.485 4.350 -0.000 0.000 0.261 145 E C 1.278 177.890 176.600 0.020 0.000 1.076 145 E CA 0.239 56.654 56.400 0.025 0.000 0.905 145 E CB 0.922 30.637 29.700 0.025 0.000 0.984 145 E HN 0.648 nan 8.360 nan 0.000 0.427 146 V N -0.955 118.969 119.914 0.016 0.000 3.541 146 V HA 0.021 4.141 4.120 -0.000 0.000 0.267 146 V C 1.253 177.354 176.094 0.011 0.000 1.213 146 V CA -0.492 61.815 62.300 0.012 0.000 1.149 146 V CB -0.629 31.200 31.823 0.010 0.000 0.822 146 V HN 0.637 nan 8.190 nan 0.000 0.462 147 C N 3.512 122.820 119.300 0.013 0.000 2.431 147 C HA 0.054 4.514 4.460 -0.000 0.000 0.397 147 C C 2.587 177.584 174.990 0.011 0.000 1.436 147 C CA 1.311 60.336 59.018 0.012 0.000 1.596 147 C CB 0.178 27.926 27.740 0.013 0.000 2.550 147 C HN 0.829 nan 8.230 nan 0.000 0.596 148 T N 3.044 117.603 114.554 0.009 0.000 2.929 148 T HA -0.128 4.222 4.350 -0.000 0.000 0.271 148 T C 1.194 175.899 174.700 0.009 0.000 1.085 148 T CA 1.610 63.715 62.100 0.008 0.000 1.125 148 T CB -0.265 68.607 68.868 0.007 0.000 0.874 148 T HN 0.767 nan 8.240 nan 0.000 0.494 149 L N 0.631 121.860 121.223 0.009 0.000 2.607 149 L HA 0.425 4.765 4.340 -0.000 0.000 0.228 149 L C 1.552 178.429 176.870 0.011 0.000 1.123 149 L CA -0.062 54.784 54.840 0.009 0.000 0.890 149 L CB -0.935 41.130 42.059 0.009 0.000 1.103 149 L HN 0.609 nan 8.230 nan 0.000 0.468 153 P HA 0.263 nan 4.420 nan 0.000 0.271 153 P C 0.281 177.593 177.300 0.019 0.000 1.233 153 P CA 0.096 63.209 63.100 0.023 0.000 0.764 153 P CB 0.711 32.426 31.700 0.024 0.000 0.825 154 T N -0.799 113.767 114.554 0.020 0.000 3.414 154 T HA 0.006 4.356 4.350 -0.000 0.000 0.143 154 T C 1.554 176.264 174.700 0.017 0.000 0.856 154 T CA 0.353 62.463 62.100 0.016 0.000 0.849 154 T CB -0.971 67.905 68.868 0.014 0.000 1.227 154 T HN 0.164 nan 8.240 nan 0.000 0.278 155 T N 3.578 118.142 114.554 0.018 0.000 2.699 155 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 155 T C 2.363 177.076 174.700 0.022 0.000 1.036 155 T CA 2.399 64.509 62.100 0.017 0.000 1.147 155 T CB -0.884 67.994 68.868 0.017 0.000 0.862 155 T HN 0.719 nan 8.240 nan 0.000 0.446 156 S N 2.218 117.936 115.700 0.029 0.000 2.356 156 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 156 S C 2.328 176.949 174.600 0.035 0.000 1.032 156 S CA 1.760 59.982 58.200 0.037 0.000 1.005 156 S CB -1.385 61.842 63.200 0.044 0.000 0.867 156 S HN 0.734 nan 8.310 nan 0.000 0.449 157 T N -0.867 113.704 114.554 0.029 0.000 2.951 157 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 157 T C 1.854 176.568 174.700 0.023 0.000 1.073 157 T CA 1.511 63.627 62.100 0.027 0.000 1.134 157 T CB -1.230 67.652 68.868 0.022 0.000 0.884 157 T HN 0.431 nan 8.240 nan 0.000 0.479 158 T N 2.057 116.622 114.554 0.019 0.000 2.737 158 T HA 0.052 4.402 4.350 -0.000 0.000 0.265 158 T C 1.304 176.015 174.700 0.018 0.000 1.038 158 T CA 0.556 62.665 62.100 0.015 0.000 1.144 158 T CB -0.518 68.356 68.868 0.010 0.000 0.866 158 T HN 0.246 nan 8.240 nan 0.000 0.434 162 V N 2.435 122.360 119.914 0.017 0.000 2.358 162 V HA 0.007 4.127 4.120 -0.000 0.000 0.246 162 V C 2.394 178.503 176.094 0.025 0.000 1.047 162 V CA 2.038 64.342 62.300 0.007 0.000 1.035 162 V CB -0.554 31.269 31.823 0.000 0.000 0.658 162 V HN 0.533 nan 8.190 nan 0.000 0.452 163 I N 0.819 121.431 120.570 0.071 0.000 2.208 163 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 163 I C 2.642 178.839 176.117 0.134 0.000 1.097 163 I CA 1.755 63.144 61.300 0.148 0.000 1.363 163 I CB -1.045 37.068 38.000 0.188 0.000 1.051 163 I HN 0.418 nan 8.210 nan 0.000 0.413 164 G N 0.750 109.601 108.800 0.085 0.000 2.491 164 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 164 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 164 G C 1.241 176.108 174.900 -0.056 0.000 1.180 164 G CA 1.311 46.435 45.100 0.042 0.000 0.774 164 G HN 0.299 nan 8.290 nan 0.000 0.562 165 D N 0.502 120.870 120.400 -0.054 0.000 2.123 165 D HA -0.084 4.556 4.640 -0.000 0.000 0.196 165 D C 2.537 178.788 176.300 -0.082 0.000 0.992 165 D CA 0.543 54.489 54.000 -0.090 0.000 0.833 165 D CB -0.261 40.503 40.800 -0.060 0.000 0.954 165 D HN 0.396 nan 8.370 nan 0.000 0.455 166 I N 0.443 120.992 120.570 -0.036 0.000 2.127 166 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 166 I C 2.431 178.563 176.117 0.025 0.000 1.075 166 I CA 0.773 62.050 61.300 -0.039 0.000 1.334 166 I CB -0.200 37.744 38.000 -0.093 0.000 1.040 166 I HN -0.012 nan 8.210 nan 0.000 0.405 167 L N -0.180 121.113 121.223 0.116 0.000 2.043 167 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 167 L C 2.575 179.529 176.870 0.140 0.000 1.075 167 L CA 1.189 56.163 54.840 0.223 0.000 0.752 167 L CB -0.677 41.602 42.059 0.367 0.000 0.891 167 L HN 0.114 nan 8.230 nan 0.000 0.432 168 V N -0.839 118.953 119.914 -0.203 0.000 2.307 168 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 168 V C 2.389 178.399 176.094 -0.140 0.000 1.045 168 V CA 1.516 63.554 62.300 -0.436 0.000 1.024 168 V CB -0.135 31.292 31.823 -0.659 0.000 0.651 168 V HN 0.187 nan 8.190 nan 0.000 0.449 169 V N -0.464 119.390 119.914 -0.100 0.000 2.295 169 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 169 V C 2.571 178.658 176.094 -0.011 0.000 1.049 169 V CA 1.742 64.010 62.300 -0.053 0.000 1.024 169 V CB -0.672 31.117 31.823 -0.056 0.000 0.648 169 V HN 0.513 nan 8.190 nan 0.000 0.447 170 Q N -0.118 119.689 119.800 0.012 0.000 2.119 170 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 170 Q C 1.446 177.477 176.000 0.052 0.000 0.972 170 Q CA 0.952 56.775 55.803 0.033 0.000 0.847 170 Q CB -0.634 28.135 28.738 0.051 0.000 0.903 170 Q HN 0.622 nan 8.270 nan 0.000 0.433 174 R N 1.236 121.737 120.500 0.003 0.000 2.075 174 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 174 R C 2.007 178.273 176.300 -0.057 0.000 1.126 174 R CA 2.140 58.233 56.100 -0.011 0.000 0.963 174 R CB -0.328 29.970 30.300 -0.003 0.000 0.858 174 R HN 0.359 nan 8.270 nan 0.000 0.435 175 T N -1.879 112.598 114.554 -0.128 0.000 3.113 175 T HA 0.023 4.373 4.350 -0.000 0.000 0.256 175 T C 0.294 174.961 174.700 -0.054 0.000 1.131 175 T CA 0.128 62.045 62.100 -0.304 0.000 1.074 175 T CB -0.050 68.514 68.868 -0.507 0.000 0.944 175 T HN 0.317 nan 8.240 nan 0.000 0.516 176 E N 0.167 120.382 120.200 0.026 0.000 2.389 176 E HA -0.195 4.155 4.350 -0.000 0.000 0.243 176 E C -0.551 176.119 176.600 0.117 0.000 1.154 176 E CA -0.102 56.337 56.400 0.066 0.000 0.723 176 E CB -2.258 27.470 29.700 0.047 0.000 1.261 176 E HN 0.654 nan 8.360 nan 0.000 0.390 177 F N 2.032 121.981 119.950 -0.002 0.000 2.607 177 F HA 0.019 4.546 4.527 -0.000 0.000 0.374 177 F C 1.279 177.100 175.800 0.035 0.000 1.104 177 F CA 1.052 59.072 58.000 0.033 0.000 1.296 177 F CB 0.621 39.650 39.000 0.048 0.000 1.085 177 F HN 0.018 nan 8.300 nan 0.000 0.584 178 T N 3.829 118.067 114.554 -0.527 0.000 2.952 178 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 178 T C 0.988 175.431 174.700 -0.429 0.000 1.024 178 T CA -0.735 61.155 62.100 -0.350 0.000 1.029 178 T CB 1.466 70.197 68.868 -0.228 0.000 1.094 178 T HN 0.624 nan 8.240 nan 0.000 0.515 179 I N 0.998 121.454 120.570 -0.190 0.000 2.264 179 I HA -0.063 4.107 4.170 -0.000 0.000 0.248 179 I C 2.160 178.239 176.117 -0.063 0.000 1.111 179 I CA 1.604 62.846 61.300 -0.097 0.000 1.382 179 I CB -0.695 37.268 38.000 -0.063 0.000 1.060 179 I HN 0.826 nan 8.210 nan 0.000 0.418 180 E N 0.405 120.543 120.200 -0.103 0.000 2.058 180 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 180 E C 2.154 178.701 176.600 -0.088 0.000 0.997 180 E CA 1.516 57.875 56.400 -0.069 0.000 0.801 180 E CB -0.253 29.407 29.700 -0.066 0.000 0.746 180 E HN 0.456 nan 8.360 nan 0.000 0.450 181 E N -0.430 119.625 120.200 -0.242 0.000 2.152 181 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 181 E C 1.931 178.490 176.600 -0.068 0.000 0.983 181 E CA 0.606 56.856 56.400 -0.251 0.000 0.818 181 E CB -0.346 29.064 29.700 -0.484 0.000 0.758 181 E HN 0.382 nan 8.360 nan 0.000 0.467 182 Y N 2.293 122.437 120.300 -0.259 0.000 2.128 182 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 182 Y C 2.727 178.744 175.900 0.194 0.000 1.154 182 Y CA 2.259 60.485 58.100 0.209 0.000 1.149 182 Y CB -0.383 38.155 38.460 0.129 0.000 0.976 182 Y HN 0.090 nan 8.280 nan 0.000 0.505 183 S N -0.298 115.516 115.700 0.189 0.000 2.383 183 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 183 S C 1.832 176.472 174.600 0.066 0.000 1.030 183 S CA 1.600 59.872 58.200 0.121 0.000 1.002 183 S CB -0.551 62.710 63.200 0.101 0.000 0.829 183 S HN 0.532 nan 8.310 nan 0.000 0.467 184 K N 0.574 121.003 120.400 0.048 0.000 2.442 184 K HA 0.132 4.452 4.320 -0.000 0.000 0.198 184 K C 1.792 178.381 176.600 -0.019 0.000 1.042 184 K CA 0.677 56.978 56.287 0.022 0.000 0.958 184 K CB -0.035 32.480 32.500 0.024 0.000 0.766 184 K HN 0.367 nan 8.250 nan 0.000 0.474 185 R N -0.261 120.202 120.500 -0.061 0.000 2.468 185 R HA 0.157 4.497 4.340 -0.000 0.000 0.280 185 R C -0.603 175.302 176.300 -0.658 0.000 0.963 185 R CA -0.024 55.913 56.100 -0.272 0.000 1.083 185 R CB 0.418 30.560 30.300 -0.264 0.000 1.200 185 R HN 0.157 nan 8.270 nan 0.000 0.541 186 H N -1.502 117.374 119.070 -0.324 0.000 2.980 186 H HA 0.170 4.726 4.556 -0.000 0.000 0.367 186 H C -0.593 174.660 175.328 -0.125 0.000 1.206 186 H CA -1.141 54.638 56.048 -0.448 0.000 1.126 186 H CB 0.778 29.945 29.762 -0.991 0.000 1.838 186 H HN 0.137 nan 8.280 nan 0.000 0.552 187 H N -0.706 118.481 119.070 0.194 0.000 2.822 187 H HA 0.194 4.750 4.556 0.000 0.000 0.373 187 H C 1.466 176.949 175.328 0.258 0.000 1.223 187 H CA 0.111 56.287 56.048 0.212 0.000 1.436 187 H CB 0.354 30.237 29.762 0.203 0.000 1.439 187 H HN 0.805 nan 8.280 nan 0.000 0.618 188 G N 0.634 109.665 108.800 0.385 0.000 2.479 188 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 188 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 188 G C 1.663 176.728 174.900 0.276 0.000 1.115 188 G CA 0.464 45.721 45.100 0.261 0.000 0.757 188 G HN 0.876 nan 8.290 nan 0.000 0.560 189 G N -0.209 108.872 108.800 0.469 0.000 2.448 189 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 189 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 189 G C 1.425 176.363 174.900 0.063 0.000 1.127 189 G CA 0.503 45.761 45.100 0.262 0.000 0.766 189 G HN 0.485 nan 8.290 nan 0.000 0.552 190 Y N -0.035 120.226 120.300 -0.065 0.000 2.574 190 Y HA 0.251 4.801 4.550 -0.000 0.000 0.294 190 Y C 1.587 177.502 175.900 0.025 0.000 1.142 190 Y CA -0.005 58.057 58.100 -0.064 0.000 1.314 190 Y CB -0.012 38.348 38.460 -0.167 0.000 0.991 190 Y HN 0.073 nan 8.280 nan 0.000 0.555 191 L N 0.000 121.325 121.223 0.170 0.000 2.949 191 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 191 L CA 0.000 54.910 54.840 0.117 0.000 0.813 191 L CB 0.000 42.123 42.059 0.107 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502